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Data generation and submission scripts for the QCArchive ecosystem.
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OpenFF Phosphate Torsion Drives v1.0 #364

Closed ntBre closed 3 months ago

ntBre commented 4 months ago

This is a torsion drive dataset generated from the list of SMILES I got from Patrick via Lily. It's currently quite large, as I finally figured out that qcsubmit has a get_symmetry_group function for providing the symmetry_group argument to TorsionIndexer.add_torsion. Thus, for a first pass, I added a torsion drive for each torsion matching the lipid parameters Patrick sent (t2, t3, t4, t45, t46, t50, t95, t123a, t159, and t160). Combining this with workflow_components.StandardConformerGenerator(max_conformers=10) leads to 5121 conformers. 3 of the provided SMILES also fail to match any of these parameters, so they are currently not included in the dataset. There are also some high negative charges (-5, -4) and a max molecular weight of 785.55, so we may need to do some additional filtering before submission.

New Submission Checklist

Todos

openff-dangerbot commented 4 months ago

QCSubmit Validation Report

submissions/2024-07-17-OpenFF-Phosphate-Torsion-Drives-v1.0/dataset.json.bz2
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type TorsionDriveDataset
Elements S ,C ,H ,O ,P ,N
Valid Cmiles :fire:
Connected Dihedrals :fire:
No Linear Torsions :fire:
No Molecular Complexes :fire:
Valid Constraints :fire:
Complete Metatdata :fire:

QC Specification Report

submissions/2024-07-17-OpenFF-Phosphate-Torsion-Drives-v1.0/dataset.json.bz2/default
Specification Name default
Method B3LYP-D3BJ
Basis DZVP
Wavefunction Protocol none
Implicit Solvent
Keywords {}
Validated :fire:
Valid SCF Properties :fire:
Full Basis Coverage :fire:
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.51.0 | | openff.toolkit | 0.16.1 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.4 |
openff-dangerbot commented 4 months ago

QCSubmit Validation Report

submissions/2024-07-17-OpenFF-Phosphate-Torsion-Drives-v1.0/dataset.json.bz2
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type TorsionDriveDataset
Elements S ,N ,H ,C ,O ,P
Valid Cmiles :fire:
Connected Dihedrals :fire:
No Linear Torsions :fire:
No Molecular Complexes :fire:
Valid Constraints :fire:
Complete Metatdata :fire:

QC Specification Report

submissions/2024-07-17-OpenFF-Phosphate-Torsion-Drives-v1.0/dataset.json.bz2/default
Specification Name default
Method B3LYP-D3BJ
Basis DZVP
Wavefunction Protocol none
Implicit Solvent
Keywords {}
Validated :fire:
Valid SCF Properties :fire:
Full Basis Coverage :fire:
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.51.0 | | openff.toolkit | 0.16.1 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.4 |
openff-dangerbot commented 4 months ago

QCSubmit Validation Report

submissions/2024-07-17-OpenFF-Phosphate-Torsion-Drives-v1.0/dataset.json.bz2
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type TorsionDriveDataset
Elements C ,S ,N ,H ,O ,P
Valid Cmiles :fire:
Connected Dihedrals :fire:
No Linear Torsions :fire:
No Molecular Complexes :fire:
Valid Constraints :fire:
Complete Metatdata :fire:

QC Specification Report

submissions/2024-07-17-OpenFF-Phosphate-Torsion-Drives-v1.0/dataset.json.bz2/default
Specification Name default
Method B3LYP-D3BJ
Basis DZVP
Wavefunction Protocol none
Implicit Solvent
Keywords {}
Validated :fire:
Valid SCF Properties :fire:
Full Basis Coverage :fire:
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.51.0 | | openff.toolkit | 0.16.1 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.4 |
openff-dangerbot commented 3 months ago

QCSubmit Validation Report

submissions/2024-07-17-OpenFF-Phosphate-Torsion-Drives-v1.0/dataset.json.bz2
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type TorsionDriveDataset
Elements C ,S ,N ,H ,O ,P
Valid Cmiles :fire:
Connected Dihedrals :fire:
No Linear Torsions :fire:
No Molecular Complexes :fire:
Valid Constraints :fire:
Complete Metatdata :fire:

QC Specification Report

submissions/2024-07-17-OpenFF-Phosphate-Torsion-Drives-v1.0/dataset.json.bz2/default
Specification Name default
Method B3LYP-D3BJ
Basis DZVP
Wavefunction Protocol none
Implicit Solvent
Keywords {}
Validated :fire:
Valid SCF Properties :fire:
Full Basis Coverage :fire:
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.52.0 | | openff.toolkit | 0.16.2 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 3 months ago

QCSubmit Validation Report

submissions/2024-07-17-OpenFF-Phosphate-Torsion-Drives-v1.0/dataset.json.bz2
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type TorsionDriveDataset
Elements C ,S ,N ,H ,O ,P
Valid Cmiles :fire:
Connected Dihedrals :fire:
No Linear Torsions :fire:
No Molecular Complexes :fire:
Valid Constraints :fire:
Complete Metatdata :fire:

QC Specification Report

submissions/2024-07-17-OpenFF-Phosphate-Torsion-Drives-v1.0/dataset.json.bz2/default
Specification Name default
Method B3LYP-D3BJ
Basis DZVP
Wavefunction Protocol none
Implicit Solvent
Keywords {}
Validated :fire:
Valid SCF Properties :fire:
Full Basis Coverage :fire:
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.52.0 | | openff.toolkit | 0.16.2 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 3 months ago

Lifecycle - QCSubmit Submission Report : SUCCESS
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-07-30 08:12 UTC

Response from public QCArchive:

None
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.3 | | openff.toolkit | 0.15.2 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2024.03.1 |
openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-07-30 12:05 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 0 290 0 28 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 1117 636 254 263 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 212 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175211, 137175213, 137175215, 137175220, 137175222, 137175246, 137175247, 137175253, 137175254, 137175255, 137175256, 137175257, 137175313, 137175318, 137175383, 137175384, 137175385, 137175387, 137175388, 137175389, 137175390, 137175392, 137175393, 137175394, 137175395, 137175396, 137175397, 137175398, 137175399, 137175400, 137175401, 137175403, 137175404, 137175405, 137175406, 137175407, 137175478, 137175479, 137175480, 137175481, 137175485, 137175486, 137175487, 137175488, 137175489, 137175490, 137175491, 137175492, 137175493, 137175499, 137175500, 137175501, 137175502, 137175503, 137175504, 137175505, 137175506, 137175507, 137175508, 137175509, 137175510, 137175511, 137175512, 137175513, 137175514, 137175515, 137175516, 137175517, 137175518, 137175519, 137175520, 137175521, 137175522, 137175528, 137175529, 137175530, 137175531, 137175533, 137175534, 137175535, 137175536, 137175537, 137175538, 137175540, 137175542, 137175543, 137175544, 137175545, 137175547, 137175548, 137175549, 137175550, 137175551, 137175552, 137175592, 137175593, 137175594, 137175596, 137175598, 137175599, 137175600, 137175601, 137175602, 137175603, 137175604, 137175606, 137175608, 137175610, 137175611, 137175612, 137175613, 137175614, 137175615, 137175616, 137175617, 137175618, 137175619, 137175621, 137175622, 137175623, 137175624, 137175625, 137175626, 137175627, 137175628, 137175629, 137175630, 137175631, 137175632, 137175634, 137175636, 137175637, 137175638, 137175639, 137175640, 137175641, 137175642, 137175643, 137175644, 137175645, 137175646, 137175647, 137175648, 137175650, 137175653, 137175654, 137175655, 137175657, 137175658, 137175659, 137175660, 137175661, 137175663, 137175664, 137175665, 137175666, 137175667, 137175668, 137175670, 137175672, 137175673, 137175674, 137175675, 137175676, 137175677, 137175678, 137175679, 137175683, 137175684, 137175686, 137175688, 137175689, 137175690, 137175691, 137175692, 137175693, 137175694, 137175696, 137175697, 137175699, 137175700, 137175701, 137175702, 137175703, 137175704, 137175705, 137175706, 137175707, 137175708, 137175709, 137175713, 137175714, 137175715, 137175719, 137175720, 137175721, 137175722, 137175723, 137175724, 137175725, 137175726, 137175732, 137175734, 137175735, 137175739, 137175740, 137175742, 137175744, 137175745, 137175746, 137175802, 137175897} ------------------------------------- ------------------------------------- count : 47 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175208, 137175214, 137175216, 137175217, 137175218, 137175219, 137175221, 137175223, 137175226, 137175227, 137175228, 137175229, 137175230, 137175231, 137175232, 137175233, 137175234, 137175235, 137175236, 137175237, 137175238, 137175239, 137175240, 137175241, 137175242, 137175244, 137175245, 137175289, 137175290, 137175291, 137175293, 137175294, 137175295, 137175296, 137175297, 137175301, 137175302, 137175303, 137175305, 137175306, 137175307, 137175308, 137175309, 137175311, 137175312, 137175314, 137175315} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137190303} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce self.checkStructure() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure raise LinearTorsionError("A constrained torsion has three consecutive atoms\n" geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms forming a nearly linear angle, making the torsion angle poorly defined. > Atoms Angle > 10-11-12 178.38 ids : {137174839} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Tuesday, 30 July 2024 10:16AM Process ID: 4374 Host: openff-qca-qm-lw-standard-7cb547f4c-7skw4 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 31, 1.0], [0, 32, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 33, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 34, 1.0], [9, 10, 1.0], [10, 30, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 35, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 36, 1.0], [18, 19, 1.0], [18, 29, 1.0], [18, 30, 1.0], [19, 20, 1.0], [19, 37, 1.0], [19, 38, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 27, 1.0], [21, 28, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 25, 1.0], [23, 26, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-10.60877889, -5.36474276, -1.74228591, -9.109296629999998, -3.44758831, -0.67965833, -9.93046144, -1.02262986, -0.6779574699999998, -8.40269842, 0.74240039, 0.3740098, -6.11036771, 0.43611914, 1.45498951, -5.41765036, -2.0013882699999996, 1.3880259, -6.77015061, -4.00597587, 0.38299852, -5.46028371, -6.227009059999999, 0.6585458699999999, -3.35003072, -5.58435186, 1.80958247, -3.23662136, -3.0439206599999995, 2.29218091, -1.1638810399999997, -1.71968337, 3.54684806, -0.37829915999999997, -3.0840933499999994, 4.94616678, 0.8443596399999999, -0.71842178, 1.75044473, 2.64438113, -2.58948843, 1.12639867, -0.008565619999999998, -0.00395805, 0.00181675, 1.9508938, 1.43799954, 3.27754218, 3.62363909, 0.44915397, 5.14901692, 3.0099254, 2.79629144, 2.13363676, -0.3768675, 2.51960675, 4.58977557, -1.6649875599999997, 4.58915247, 3.06250252, -3.79221216, 5.46690448, 4.431228049999999, -4.69657791, 8.40451502, 4.09407155, -5.27968197, 8.394411079999998, 1.05968962, -6.29223143, 10.68463279, -0.7953975299999999, -6.44815497, 9.46763104, -3.40320729, -4.25900511, 12.71305944, -0.5560579, -8.84184903, 11.42766935, 0.32393304, -2.48431392, 10.14381291, 4.60346946, -7.17109628, 8.74113943, 5.487239859999999, 0.06763079, 3.23249503, 6.48824093, -2.13249553, 0.44531142999999995, 4.88308, -12.34550597, -4.96220846, -2.43170098, -10.041109189999998, -7.18838283, -1.6658788599999999, -9.11931767, 2.6629616399999994, 0.3420064299999999, -1.84708208, -6.86388982, 2.33907191, 3.85876769, -1.8174127299999998, -0.0192338, 4.93489637, -0.45455461, 4.24499539, -2.29001671, 3.843628, 1.2446616599999998, -0.36317227999999996, 6.15806068, 2.75482343], 'id': 122267940, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]', 'molecular_formula': 'C10H12N5O10P2', 'molecule_hash': '510c48db007c6c9560acdb49ca2b7ca9fc409dcd'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C10H12N5O10P2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpbw5ons2t_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-standard-7cb547f4c-7skw4 *** at Tue Jul 30 10:16:58 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 18, 30, 32-39 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 21, 23, 25-29, 31 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -10.608778890000 -5.364742760000 -1.742285910000 14.003074004430 C -9.109296630000 -3.447588310000 -0.679658330000 12.000000000000 N -9.930461440000 -1.022629860000 -0.677957470000 14.003074004430 C -8.402698420000 0.742400390000 0.374009800000 12.000000000000 N -6.110367710000 0.436119140000 1.454989510000 14.003074004430 C -5.417650360000 -2.001388270000 1.388025900000 12.000000000000 C -6.770150610000 -4.005975870000 0.382998520000 12.000000000000 N -5.460283710000 -6.227009060000 0.658545870000 14.003074004430 C -3.350030720000 -5.584351860000 1.809582470000 12.000000000000 N -3.236621360000 -3.043920660000 2.292180910000 14.003074004430 C -1.163881040000 -1.719683370000 3.546848060000 12.000000000000 H -0.378299160000 -3.084093350000 4.946166780000 1.007825032230 C 0.844359640000 -0.718421780000 1.750444730000 12.000000000000 O 2.644381130000 -2.589488430000 1.126398670000 15.994914619570 H -0.008565620000 -0.003958050000 0.001816750000 1.007825032230 C 1.950893800000 1.437999540000 3.277542180000 12.000000000000 O 3.623639090000 0.449153970000 5.149016920000 15.994914619570 H 3.009925400000 2.796291440000 2.133636760000 1.007825032230 C -0.376867500000 2.519606750000 4.589775570000 12.000000000000 C -1.664987560000 4.589152470000 3.062502520000 12.000000000000 O -3.792212160000 5.466904480000 4.431228050000 15.994914619570 P -4.696577910000 8.404515020000 4.094071550000 30.973761998420 O -5.279681970000 8.394411080000 1.059689620000 15.994914619570 P -6.292231430000 10.684632790000 -0.795397530000 30.973761998420 O -6.448154970000 9.467631040000 -3.403207290000 15.994914619570 O -4.259005110000 12.713059440000 -0.556057900000 15.994914619570 O -8.841849030000 11.427669350000 0.323933040000 15.994914619570 O -2.484313920000 10.143812910000 4.603469460000 15.994914619570 O -7.171096280000 8.741139430000 5.487239860000 15.994914619570 H 0.067630790000 3.232495030000 6.488240930000 1.007825032230 O -2.132495530000 0.445311430000 4.883080000000 15.994914619570 H -12.345505970000 -4.962208460000 -2.431700980000 1.007825032230 H -10.041109190000 -7.188382830000 -1.665878860000 1.007825032230 H -9.119317670000 2.662961640000 0.342006430000 1.007825032230 H -1.847082080000 -6.863889820000 2.339071910000 1.007825032230 H 3.858767690000 -1.817412730000 -0.019233800000 1.007825032230 H 4.934896370000 -0.454554610000 4.244995390000 1.007825032230 H -2.290016710000 3.843628000000 1.244661660000 1.007825032230 H -0.363172280000 6.158060680000 2.754823430000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00489 B = 0.00222 C = 0.00183 [cm^-1] Rotational constants: A = 146.46997 B = 66.41746 C = 54.99987 [MHz] Nuclear repulsion = 3060.989401436357639 Charge = -3 Multiplicity = 1 Electrons = 220 Nalpha = 110 Nbeta = 110 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 190 Number of basis functions: 410 Number of Cartesian functions: 437 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 798996 Total Blocks = 5698 Max Points = 256 Max Functions = 311 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 18, 30, 32-39 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 21, 23, 25-29, 31 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 2.209 GiB; user supplied 2.209 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]: 2262 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 28.5140 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 773 Number of basis functions: 2377 Number of Cartesian functions: 2835 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 2.158 [GiB]. Minimum eigenvalue in the overlap matrix is 8.8798597236E-04. Reciprocal condition number of the overlap matrix is 1.2614255077E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 410 410 ------------------------- Total 410 410 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2097.15772474307687 -2.09716e+03 0.00000e+00 @DF-RKS iter 1: -2095.13058311515351 2.02714e+00 5.11525e-03 ADIIS/DIIS @DF-RKS iter 2: -2045.67808351192616 4.94525e+01 1.30088e-02 ADIIS/DIIS @DF-RKS iter 3: -2024.55240057554010 2.11257e+01 1.77101e-02 ADIIS/DIIS @DF-RKS iter 4: -2096.58033321903349 -7.20279e+01 2.52498e-03 ADIIS/DIIS @DF-RKS iter 5: -2097.00165591496307 -4.21323e-01 1.42618e-03 ADIIS/DIIS @DF-RKS iter 6: -2097.12906884291669 -1.27413e-01 7.70274e-04 ADIIS/DIIS @DF-RKS iter 7: -2094.04113102965039 3.08794e+00 3.62375e-03 ADIIS/DIIS @DF-RKS iter 8: -2096.64932358102806 -2.60819e+00 1.50453e-03 ADIIS/DIIS @DF-RKS iter 9: -2097.16128961481172 -5.11966e-01 5.82496e-04 ADIIS/DIIS @DF-RKS iter 10: -2096.66620006172889 4.95090e-01 1.49670e-03 ADIIS/DIIS @DF-RKS iter 11: -2096.66985595485721 -3.65589e-03 1.47377e-03 ADIIS/DIIS @DF-RKS iter 12: -2097.16827109288852 -4.98415e-01 4.69471e-04 ADIIS/DIIS @DF-RKS iter 13: -2097.17150011413514 -3.22902e-03 4.34209e-04 ADIIS/DIIS @DF-RKS iter 14: -2097.17664948186621 -5.14937e-03 3.75503e-04 ADIIS/DIIS @DF-RKS iter 15: -2096.59478974705371 5.81860e-01 1.66597e-03 ADIIS/DIIS @DF-RKS iter 16: -2096.59923975977472 -4.45001e-03 1.65440e-03 ADIIS/DIIS @DF-RKS iter 17: -2096.63134478822121 -3.21050e-02 1.58068e-03 ADIIS/DIIS @DF-RKS iter 18: -2096.62069738083801 1.06474e-02 1.60147e-03 ADIIS/DIIS @DF-RKS iter 19: -2096.64248736260879 -2.17900e-02 1.55448e-03 ADIIS/DIIS @DF-RKS iter 20: -2096.68327192603556 -4.07846e-02 1.49535e-03 ADIIS/DIIS @DF-RKS iter 21: -2096.67979528226260 3.47664e-03 1.49876e-03 ADIIS/DIIS @DF-RKS iter 22: -2096.62992310552227 4.98722e-02 1.57274e-03 ADIIS/DIIS @DF-RKS iter 23: -2096.78395246109721 -1.54029e-01 1.43047e-03 ADIIS/DIIS @DF-RKS iter 24: -2096.66779503926955 1.16157e-01 1.50724e-03 ADIIS/DIIS @DF-RKS iter 25: -2096.85419493672953 -1.86400e-01 1.92924e-03 ADIIS/DIIS @DF-RKS iter 26: -2097.08951235111363 -2.35317e-01 1.03926e-03 ADIIS/DIIS @DF-RKS iter 27: -2097.13857781242632 -4.90655e-02 7.24457e-04 ADIIS/DIIS @DF-RKS iter 28: -2097.15959165804134 -2.10138e-02 5.65788e-04 ADIIS/DIIS @DF-RKS iter 29: -2096.61883893166623 5.40753e-01 1.60232e-03 ADIIS/DIIS @DF-RKS iter 30: -2096.58977387230016 2.90651e-02 1.67184e-03 ADIIS/DIIS @DF-RKS iter 31: -2094.43581555244782 2.15396e+00 3.24746e-03 ADIIS/DIIS @DF-RKS iter 32: -2094.41596237437989 1.98532e-02 3.26321e-03 ADIIS/DIIS @DF-RKS iter 33: -2094.40206806415745 1.38943e-02 3.28291e-03 ADIIS/DIIS @DF-RKS iter 34: -2096.60651280627417 -2.20444e+00 1.64046e-03 ADIIS/DIIS @DF-RKS iter 35: -2096.61522010564568 -8.70730e-03 1.61628e-03 ADIIS/DIIS @DF-RKS iter 36: -2097.17240933450876 -5.57189e-01 4.29608e-04 ADIIS/DIIS @DF-RKS iter 37: -2097.17480749812967 -2.39816e-03 3.94312e-04 ADIIS/DIIS @DF-RKS iter 38: -2096.66092479292956 5.13883e-01 1.50227e-03 ADIIS/DIIS @DF-RKS iter 39: -2096.69610900967336 -3.51842e-02 1.47602e-03 ADIIS/DIIS @DF-RKS iter 40: -2096.68846634162674 7.64267e-03 1.48011e-03 ADIIS/DIIS @DF-RKS iter 41: -2096.83529509155915 -1.46829e-01 1.40295e-03 ADIIS/DIIS @DF-RKS iter 42: -2096.65174931358479 1.83546e-01 1.54161e-03 ADIIS/DIIS @DF-RKS iter 43: -2096.63773792189613 1.40114e-02 1.57393e-03 ADIIS/DIIS @DF-RKS iter 44: -2096.63928115942963 -1.54324e-03 1.56763e-03 ADIIS/DIIS @DF-RKS iter 45: -2096.63742140440399 1.85976e-03 1.57029e-03 ADIIS/DIIS @DF-RKS iter 46: -2096.64262386146675 -5.20246e-03 1.54793e-03 ADIIS/DIIS @DF-RKS iter 47: -2096.64464658521001 -2.02272e-03 1.55664e-03 ADIIS/DIIS @DF-RKS iter 48: -2097.02311334068327 -3.78467e-01 1.40608e-03 ADIIS/DIIS @DF-RKS iter 49: -2097.01497955593914 8.13378e-03 1.42630e-03 ADIIS/DIIS @DF-RKS iter 50: -2097.14009303764806 -1.25113e-01 7.28527e-04 ADIIS/DIIS @DF-RKS iter 51: -2097.14381287068454 -3.71983e-03 6.86256e-04 ADIIS/DIIS @DF-RKS iter 52: -2097.17326882392445 -2.94560e-02 4.20212e-04 ADIIS/DIIS @DF-RKS iter 53: -2096.61291040935566 5.60358e-01 1.61849e-03 ADIIS/DIIS @DF-RKS iter 54: -2094.52404627654869 2.08886e+00 3.27053e-03 ADIIS/DIIS @DF-RKS iter 55: -2096.60124005606076 -2.07719e+00 1.65052e-03 ADIIS/DIIS @DF-RKS iter 56: -2094.46909760198605 2.13214e+00 3.21392e-03 ADIIS/DIIS @DF-RKS iter 57: -2096.60858140485379 -2.13948e+00 1.63673e-03 ADIIS/DIIS @DF-RKS iter 58: -2096.62329164217817 -1.47102e-02 1.59521e-03 ADIIS/DIIS @DF-RKS iter 59: -2096.66229711071401 -3.90055e-02 1.50548e-03 ADIIS/DIIS @DF-RKS iter 60: -2096.66512723791720 -2.83013e-03 1.49273e-03 ADIIS/DIIS @DF-RKS iter 61: -2097.17644534626606 -5.11318e-01 3.76091e-04 ADIIS/DIIS @DF-RKS iter 62: -2097.17777144805450 -1.32610e-03 3.55517e-04 ADIIS/DIIS @DF-RKS iter 63: -2096.65989742838974 5.17874e-01 1.50029e-03 ADIIS/DIIS @DF-RKS iter 64: -2096.66704734551104 -7.14992e-03 1.48814e-03 ADIIS/DIIS @DF-RKS iter 65: -2096.65833317601209 8.71417e-03 1.49928e-03 ADIIS/DIIS @DF-RKS iter 66: -2096.65682799714796 1.50518e-03 1.50229e-03 ADIIS/DIIS @DF-RKS iter 67: -2096.65623067651632 5.97321e-04 1.50357e-03 ADIIS/DIIS @DF-RKS iter 68: -2096.66811553671505 -1.18849e-02 1.47833e-03 ADIIS/DIIS @DF-RKS iter 69: -2096.65959239274434 8.52314e-03 1.49472e-03 ADIIS/DIIS @DF-RKS iter 70: -2096.65955373166753 3.86611e-05 1.49443e-03 ADIIS/DIIS @DF-RKS iter 71: -2096.66065425105398 -1.10052e-03 1.49321e-03 ADIIS/DIIS @DF-RKS iter 72: -2096.66039884434531 2.55407e-04 1.49445e-03 ADIIS/DIIS @DF-RKS iter 73: -2094.17379485512038 2.48660e+00 4.61220e-03 ADIIS/DIIS @DF-RKS iter 74: -2096.96721885256511 -2.79342e+00 1.60564e-03 ADIIS/DIIS @DF-RKS iter 75: -2097.08882303531072 -1.21604e-01 9.94961e-04 ADIIS/DIIS @DF-RKS iter 76: -2097.13095525791778 -4.21322e-02 7.80903e-04 ADIIS/DIIS @DF-RKS iter 77: -2097.16931843180191 -3.83632e-02 4.68913e-04 ADIIS/DIIS @DF-RKS iter 78: -2094.42370782427724 2.74561e+00 3.27462e-03 ADIIS/DIIS @DF-RKS iter 79: -2094.51567865741481 -9.19708e-02 3.27700e-03 ADIIS/DIIS @DF-RKS iter 80: -2094.57706928270909 -6.13906e-02 3.31817e-03 ADIIS/DIIS @DF-RKS iter 81: -2096.60382117226345 -2.02675e+00 1.64598e-03 ADIIS/DIIS @DF-RKS iter 82: -2094.39117676639671 2.21264e+00 3.28860e-03 ADIIS/DIIS @DF-RKS iter 83: -2096.59281870138329 -2.20164e+00 1.67228e-03 ADIIS/DIIS @DF-RKS iter 84: -2094.43267703704396 2.16014e+00 3.24201e-03 ADIIS/DIIS @DF-RKS iter 85: -2097.17443570759451 -2.74176e+00 3.95903e-04 ADIIS/DIIS @DF-RKS iter 86: -2096.62267071107317 5.51765e-01 1.58732e-03 ADIIS/DIIS @DF-RKS iter 87: -2097.17750178831511 -5.54831e-01 3.64475e-04 ADIIS/DIIS @DF-RKS iter 88: -2096.66059466491106 5.16907e-01 1.51221e-03 ADIIS/DIIS @DF-RKS iter 89: -2096.67316847678194 -1.25738e-02 1.49955e-03 ADIIS/DIIS @DF-RKS iter 90: 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1.57591e-03 ADIIS/DIIS @DF-RKS iter 104: -2096.62409697136400 6.88177e-03 1.59033e-03 ADIIS/DIIS @DF-RKS iter 105: -2096.61804780973080 6.04916e-03 1.60599e-03 ADIIS/DIIS @DF-RKS iter 106: -2096.63039036420150 -1.23426e-02 1.56740e-03 ADIIS/DIIS @DF-RKS iter 107: -2096.64162300031921 -1.12326e-02 1.53504e-03 ADIIS/DIIS @DF-RKS iter 108: -2096.64350055849536 -1.87756e-03 1.53056e-03 ADIIS/DIIS @DF-RKS iter 109: -2096.63614230142502 7.35826e-03 1.54760e-03 ADIIS/DIIS @DF-RKS iter 110: -2097.17550848442806 -5.39366e-01 3.83607e-04 ADIIS/DIIS @DF-RKS iter 111: -2096.63853757111065 5.36971e-01 1.55090e-03 ADIIS/DIIS @DF-RKS iter 112: -2096.69295120699826 -5.44136e-02 1.47715e-03 ADIIS/DIIS @DF-RKS iter 113: -2096.66780943272761 2.51418e-02 1.48753e-03 ADIIS/DIIS @DF-RKS iter 114: -2097.17779661357008 -5.09987e-01 3.64144e-04 ADIIS/DIIS @DF-RKS iter 115: -2096.66715996154426 5.10637e-01 1.49415e-03 ADIIS/DIIS @DF-RKS iter 116: -2096.84586833698313 -1.78708e-01 1.39515e-03 ADIIS/DIIS @DF-RKS iter 117: -2096.67483760253072 1.71031e-01 1.52409e-03 ADIIS/DIIS @DF-RKS iter 118: -2096.67955863921588 -4.72104e-03 1.51308e-03 ADIIS/DIIS @DF-RKS iter 119: -2096.67845912419125 1.09952e-03 1.51380e-03 ADIIS/DIIS @DF-RKS iter 120: -2096.67701229468867 1.44683e-03 1.51344e-03 ADIIS/DIIS @DF-RKS iter 121: -2096.68366869769397 -6.65640e-03 1.50328e-03 ADIIS/DIIS @DF-RKS iter 122: -2096.70851418536358 -2.48455e-02 1.49156e-03 ADIIS/DIIS @DF-RKS iter 123: -2096.67339263298345 3.51216e-02 1.50854e-03 ADIIS/DIIS @DF-RKS iter 124: -2096.69401995979024 -2.06273e-02 1.49224e-03 ADIIS/DIIS @DF-RKS iter 125: -2096.86402889541660 -1.70009e-01 2.07159e-03 ADIIS/DIIS @DF-RKS iter 126: -2097.07953990017450 -2.15511e-01 1.09110e-03 ADIIS/DIIS @DF-RKS iter 127: -2097.12007289121175 -4.05330e-02 8.60554e-04 ADIIS/DIIS @DF-RKS iter 128: -2097.14462256974093 -2.45497e-02 6.84387e-04 ADIIS/DIIS @DF-RKS iter 129: -2097.16395608097173 -1.93335e-02 5.27013e-04 ADIIS/DIIS @DF-RKS iter 130: 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2.17251e+00 3.27611e-03 ADIIS/DIIS @DF-RKS iter 144: -2094.46727057996713 -3.86073e-02 3.25298e-03 ADIIS/DIIS @DF-RKS iter 145: -2094.46312258825719 4.14799e-03 3.23521e-03 ADIIS/DIIS @DF-RKS iter 146: -2096.60914583872091 -2.14602e+00 1.64180e-03 ADIIS/DIIS @DF-RKS iter 147: -2096.66915830396101 -6.00125e-02 1.50889e-03 ADIIS/DIIS @DF-RKS iter 148: -2096.67196323494545 -2.80493e-03 1.50876e-03 ADIIS/DIIS @DF-RKS iter 149: -2096.68248193822001 -1.05187e-02 1.49995e-03 ADIIS/DIIS @DF-RKS iter 150: -2096.67984907175696 2.63287e-03 1.50484e-03 ADIIS/DIIS @DF-RKS iter 151: -2096.79598493474668 -1.16136e-01 2.14625e-03 ADIIS/DIIS @DF-RKS iter 152: -2097.07294893724020 -2.76964e-01 1.08770e-03 ADIIS/DIIS @DF-RKS iter 153: -2097.12594770066426 -5.29988e-02 8.14251e-04 ADIIS/DIIS @DF-RKS iter 154: -2097.15813275982373 -3.21851e-02 5.73534e-04 ADIIS/DIIS @DF-RKS iter 155: -2096.64128805659493 5.16845e-01 1.56578e-03 ADIIS/DIIS @DF-RKS iter 156: -2096.61782045516884 2.34676e-02 1.59751e-03 ADIIS/DIIS @DF-RKS iter 157: -2096.62639821094990 -8.57776e-03 1.58152e-03 ADIIS/DIIS @DF-RKS iter 158: -2096.63418331479670 -7.78510e-03 1.55880e-03 ADIIS/DIIS @DF-RKS iter 159: -2096.64115158727918 -6.96827e-03 1.54421e-03 ADIIS/DIIS @DF-RKS iter 160: -2096.63468888585430 6.46270e-03 1.56070e-03 ADIIS/DIIS @DF-RKS iter 161: -2096.64283489956733 -8.14601e-03 1.53790e-03 ADIIS/DIIS @DF-RKS iter 162: -2097.16279175308409 -5.19957e-01 5.23976e-04 ADIIS/DIIS @DF-RKS iter 163: -2097.17046619431903 -7.67444e-03 4.53887e-04 ADIIS/DIIS @DF-RKS iter 164: -2097.17208961280585 -1.62342e-03 4.26176e-04 ADIIS/DIIS @DF-RKS iter 165: -2097.17571016072588 -3.62055e-03 3.82705e-04 ADIIS/DIIS @DF-RKS iter 166: -2094.36630606540666 2.80940e+00 3.33246e-03 ADIIS/DIIS @DF-RKS iter 167: -2094.39163438123387 -2.53283e-02 3.29660e-03 ADIIS/DIIS @DF-RKS iter 168: -2094.39985370520481 -8.21932e-03 3.28646e-03 ADIIS/DIIS @DF-RKS iter 169: -2094.40025565435144 -4.01949e-04 3.28528e-03 ADIIS/DIIS @DF-RKS iter 170: -2094.40040476005061 -1.49106e-04 3.28514e-03 ADIIS/DIIS @DF-RKS iter 171: -2094.39444957442447 5.95519e-03 3.29173e-03 ADIIS/DIIS @DF-RKS iter 172: -2090.79708978495501 3.59736e+00 4.63482e-03 ADIIS/DIIS @DF-RKS iter 173: -2096.57517324922947 -5.77808e+00 1.69981e-03 ADIIS/DIIS @DF-RKS iter 174: -2096.66323971423708 -8.80665e-02 1.49696e-03 ADIIS/DIIS @DF-RKS iter 175: -2096.86108900813451 -1.97849e-01 1.37248e-03 ADIIS/DIIS @DF-RKS iter 176: -2096.94892762188283 -8.78386e-02 1.64712e-03 ADIIS/DIIS @DF-RKS iter 177: -2097.11287953497913 -1.63952e-01 8.80237e-04 ADIIS/DIIS @DF-RKS iter 178: -2097.14013803776152 -2.72585e-02 7.13512e-04 ADIIS/DIIS @DF-RKS iter 179: -2097.16660896060648 -2.64709e-02 5.00498e-04 ADIIS/DIIS @DF-RKS iter 180: -2096.61867163807028 5.47937e-01 1.60500e-03 ADIIS/DIIS @DF-RKS iter 181: -2096.61999294585939 -1.32131e-03 1.60443e-03 ADIIS/DIIS @DF-RKS iter 182: -2096.62410780620621 -4.11486e-03 1.60041e-03 ADIIS/DIIS @DF-RKS iter 183: -2096.61465270423378 9.45510e-03 1.62984e-03 ADIIS/DIIS @DF-RKS iter 184: -2096.67835142832564 -6.36987e-02 1.48421e-03 ADIIS/DIIS @DF-RKS iter 185: -2096.61103868194687 6.73127e-02 1.61534e-03 ADIIS/DIIS @DF-RKS iter 186: -2096.61388020032518 -2.84152e-03 1.60623e-03 ADIIS/DIIS @DF-RKS iter 187: -2097.16341368392750 -5.49533e-01 5.20606e-04 ADIIS/DIIS @DF-RKS iter 188: -2097.17051197420233 -7.09829e-03 4.54395e-04 ADIIS/DIIS @DF-RKS iter 189: -2097.16919627418702 1.31570e-03 4.63823e-04 ADIIS/DIIS @DF-RKS iter 190: -2097.17213895243322 -2.94268e-03 4.29735e-04 ADIIS/DIIS @DF-RKS iter 191: -2096.60250086507904 5.69638e-01 1.63942e-03 ADIIS/DIIS @DF-RKS iter 192: -2096.57629498200185 2.62059e-02 1.71095e-03 ADIIS/DIIS @DF-RKS iter 193: -2094.32407224174131 2.25222e+00 3.38516e-03 ADIIS/DIIS @DF-RKS iter 194: -2094.34245261105889 -1.83804e-02 3.36350e-03 ADIIS/DIIS @DF-RKS iter 195: -2096.66859322051369 -2.32614e+00 1.54220e-03 ADIIS/DIIS @DF-RKS iter 196: -2094.41484729426884 2.25375e+00 3.29339e-03 ADIIS/DIIS @DF-RKS iter 197: -2096.59415323518397 -2.17931e+00 1.66015e-03 ADIIS/DIIS @DF-RKS iter 198: -2097.17666362325372 -5.82510e-01 3.78998e-04 ADIIS/DIIS @DF-RKS iter 199: -2096.63654598346238 5.40118e-01 1.55224e-03 ADIIS/DIIS @DF-RKS iter 200: -2097.18295532618549 -5.46409e-01 3.35874e-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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137175546} ------------------------------------- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.1 | | openff.toolkit | 0.14.5 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2023.09.2 |
openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-07-31 12:05 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 8 203 0 107 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 5539 417 0 612 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 470 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175211, 137175213, 137175218, 137175219, 137175229, 137175230, 137175232, 137175233, 137175235, 137175237, 137175240, 137175246, 137175247, 137175253, 137175254, 137175255, 137175256, 137175257, 137175288, 137175296, 137175299, 137175303, 137175309, 137175311, 137175313, 137175317, 137175318, 137175383, 137175384, 137175385, 137175386, 137175387, 137175388, 137175389, 137175390, 137175391, 137175392, 137175393, 137175394, 137175395, 137175396, 137175398, 137175399, 137175400, 137175401, 137175402, 137175403, 137175404, 137175405, 137175406, 137175407, 137175478, 137175479, 137175480, 137175481, 137175482, 137175483, 137175484, 137175485, 137175486, 137175487, 137175488, 137175489, 137175490, 137175491, 137175492, 137175493, 137175494, 137175495, 137175496, 137175497, 137175498, 137175499, 137175500, 137175501, 137175502, 137175503, 137175504, 137175505, 137175506, 137175507, 137175508, 137175509, 137175510, 137175511, 137175512, 137175513, 137175514, 137175515, 137175516, 137175517, 137175518, 137175519, 137175520, 137175521, 137175522, 137175528, 137175529, 137175530, 137175531, 137175532, 137175533, 137175534, 137175535, 137175536, 137175537, 137175538, 137175539, 137175540, 137175541, 137175542, 137175543, 137175544, 137175545, 137175546, 137175547, 137175548, 137175549, 137175550, 137175551, 137175552, 137175592, 137175593, 137175594, 137175595, 137175596, 137175597, 137175598, 137175599, 137175600, 137175601, 137175602, 137175603, 137175604, 137175605, 137175606, 137175607, 137175608, 137175609, 137175610, 137175611, 137175612, 137175613, 137175614, 137175615, 137175616, 137175617, 137175618, 137175619, 137175620, 137175621, 137175622, 137175623, 137175624, 137175625, 137175626, 137175627, 137175628, 137175629, 137175630, 137175631, 137175632, 137175633, 137175634, 137175635, 137175636, 137175637, 137175638, 137175639, 137175640, 137175641, 137175642, 137175643, 137175644, 137175645, 137175646, 137175647, 137175648, 137175649, 137175650, 137175651, 137175652, 137175653, 137175654, 137175655, 137175656, 137175657, 137175658, 137175659, 137175660, 137175661, 137175662, 137175663, 137175664, 137175665, 137175666, 137175667, 137175668, 137175669, 137175670, 137175671, 137175672, 137175673, 137175674, 137175675, 137175676, 137175677, 137175678, 137175679, 137175680, 137175681, 137175682, 137175683, 137175684, 137175685, 137175686, 137175687, 137175688, 137175689, 137175690, 137175691, 137175692, 137175693, 137175694, 137175695, 137175696, 137175697, 137175698, 137175699, 137175700, 137175701, 137175702, 137175703, 137175704, 137175705, 137175706, 137175707, 137175708, 137175709, 137175710, 137175711, 137175712, 137175713, 137175714, 137175715, 137175716, 137175717, 137175718, 137175719, 137175720, 137175721, 137175722, 137175723, 137175724, 137175725, 137175726, 137175727, 137175728, 137175729, 137175730, 137175731, 137175732, 137175733, 137175734, 137175735, 137175736, 137175737, 137175738, 137175739, 137175740, 137175741, 137175742, 137175743, 137175744, 137175745, 137175746, 137175747, 137175748, 137175749, 137175750, 137175751, 137175783, 137175784, 137175785, 137175786, 137175787, 137175790, 137175793, 137175795, 137175799, 137175800, 137175802, 137175803, 137175804, 137175809, 137175810, 137175812, 137175813, 137175814, 137175818, 137175821, 137175822, 137175825, 137175827, 137175829, 137175830, 137175831, 137175835, 137175836, 137175837, 137175838, 137175839, 137175840, 137175882, 137175883, 137175884, 137175885, 137175886, 137175887, 137175889, 137175890, 137175891, 137175892, 137175893, 137175895, 137175896, 137175897, 137175898, 137175900, 137175927, 137175933, 137175936, 137175938, 137175942, 137175945, 137175952, 137175953, 137175954, 137175957, 137175960, 137175964, 137175965, 137175968, 137175974, 137175976, 137175980, 137175981, 137175993, 137175994, 137175998, 137176000, 137176002, 137176004, 137176006, 137176008, 137176010, 137176011, 137176014, 137176015, 137176017, 137176019, 137176029, 137176030, 137176031, 137176032, 137176034, 137176035, 137176036, 137176037, 137176038, 137176039, 137176042, 137176043, 137176047, 137176048, 137176049, 137176051, 137176052, 137176060, 137176061, 137176063, 137176067, 137176068, 137176069, 137176071, 137176084, 137176086, 137176087, 137176093, 137176094, 137176095, 137176096, 137176097, 137176098, 137176100, 137176101, 137176103, 137176107, 137176110, 137176111, 137176112, 137176113, 137176115, 137176117, 137176118, 137176119, 137176120, 137176121, 137176124, 137176127, 137176128, 137176129, 137176131, 137176132, 137176134, 137176136, 137176137, 137176138, 137176144, 137176145, 137176146, 137176147, 137176150, 137176156, 137176157, 137176158, 137176159, 137176160, 137176161, 137176162, 137176163, 137176164, 137176165, 137176166, 137176167, 137176169, 137176170, 137176171, 137176172, 137176173, 137176175, 137176176, 137176177, 137176179, 137176180, 137176181, 137176182, 137176183, 137176184, 137176185, 137176186, 137176187, 137176188, 137176189, 137176190, 137176191, 137176192, 137176193, 137176194, 137176195, 137176196, 137176197, 137176198, 137176199, 137176200, 137176201, 137176202, 137176203, 137176204, 137176205} ------------------------------------- ------------------------------------- count : 128 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175208, 137175209, 137175210, 137175212, 137175215, 137175216, 137175217, 137175220, 137175221, 137175222, 137175223, 137175224, 137175225, 137175226, 137175227, 137175228, 137175231, 137175234, 137175236, 137175238, 137175239, 137175241, 137175242, 137175243, 137175244, 137175245, 137175289, 137175290, 137175291, 137175293, 137175295, 137175297, 137175300, 137175301, 137175302, 137175305, 137175306, 137175307, 137175308, 137175312, 137175314, 137175315, 137175316, 137175319, 137175320, 137175321, 137175322, 137175342, 137175345, 137175362, 137175788, 137175794, 137175796, 137175797, 137175798, 137175801, 137175807, 137175815, 137175816, 137175820, 137175823, 137175826, 137175833, 137175834, 137175881, 137175888, 137175894, 137175899, 137175917, 137175918, 137175919, 137175920, 137175922, 137175926, 137175929, 137175935, 137175937, 137175943, 137175946, 137175950, 137175956, 137175958, 137175959, 137175962, 137175963, 137175969, 137175970, 137175971, 137175972, 137175973, 137175975, 137175989, 137175990, 137175991, 137175992, 137175996, 137175997, 137175999, 137176005, 137176007, 137176018, 137176023, 137176027, 137176028, 137176033, 137176040, 137176044, 137176058, 137176062, 137176065, 137176073, 137176074, 137176077, 137176088, 137176090, 137176099, 137176114, 137176123, 137176126, 137176130, 137176149, 137176154, 137259574, 137308767, 137308769, 137335083, 137355354, 137355355} ------------------------------------- ------------------------------------- count : 8 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175249, 137175279, 137175525, 137175764, 137175908, 137190303, 137230744, 137234252} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Tuesday, 30 July 2024 04:51PM Process ID: 10352 Host: openff-qca-qm-lw-standard-7cb547f4c-rc4p9 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-3.400408435548886, 9.37628388254642, -11.942374721826985, -5.522989672730654, 9.597201754027582, -10.375617961875676, -6.620516784601303, 11.879695494488022, -10.029098991436856, -8.667575098454725, 11.982865427337885, -8.495577093989471, -9.812009749365883, 10.09513036445266, -7.221674040264687, -8.634812056492567, 7.888948855168195, -7.645065473544356, -6.5285964714653115, 7.489895171625814, -9.161542199019769, -5.845662120330591, 4.984938555546723, -9.147777354225841, -7.5062392325365215, 3.88684203939947, -7.650934910108945, -9.235073373174574, 5.562179959407522, -6.692891065540256, -11.316574889897787, 4.945689176783908, -4.985851570828675, -12.87615014741452, 6.265358385245915, -5.482119932482179, -10.623722806601236, 5.075136685233417, -2.198078112499819, -10.802276224654143, 7.560138702767809, -1.2449908760799664, -9.259490948721426, 8.275883751032907, 1.3911807678395918, -9.891970210507568, 11.058660340171231, 1.8156589695887817, -6.482587490803736, 7.78011190098464, 0.7660685373843571, -10.36635421994864, 6.501424943982401, 3.382098212443485, -8.699673500559525, 4.374479381323905, -1.8757110020165928, -12.54669710636574, 3.280412853397456, -1.0497154972195637, -14.93937635919723, 4.516592297101259, -0.8698976251769291, -12.028759891542403, 2.6214864928297863, 0.8399384651297248, -12.715195823605127, 1.2088431038721985, -3.0485632766182444, -10.824943935358055, -0.9148807365023689, -2.6131622640122765, -11.099356176366502, -2.7419538415426197, -4.5523314325541, -10.433517342597073, -5.701132933054593, -3.9299697131672806, -7.472599551937301, -5.303660781956356, -3.1266865430006328, -5.677328406619857, -6.865901638891921, -1.152271399011055, -3.0920975554801786, -5.192368911170349, -1.486112262175774, -3.2161097165453594, -2.5862938474709796, -0.8780292776057889, -0.6471658504491694, -1.3629301463136585, -1.2999614737227057, 0.7912319813360583, -2.337320668515922, -0.1672836169823257, -0.6710803090130225, 1.469396381224391, -0.7900756239152024, 1.8307593177885737, 2.2611864047576646, -0.1513398966967787, -1.933549439905742, 2.0483588562594917, 0.7416335746236812, -1.389443614051574, 2.538752535473842, -3.3510320887898475, -0.6495512706600316, 5.089581432853581, -3.663352019270431, -3.438489060037607, 2.4024855019677123, -3.6386709396087062, 0.02562686057211188, 0.7794904440952487, -5.140493440806507, 2.023940508325664, 1.3791015025647682, -5.499233182584808, -1.1522265983893603, 0.6401258331341023, -7.731800786304764, -0.3733797150419084, 2.2974394926948722, -9.495590752090997, -1.4109527654895302, 2.2262077713126205, -11.899231597921695, -3.252454314783855, 0.4253783053458014, -12.440209821594916, -4.027377071946955, -1.2747858782020411, -10.573982329167878, -5.9422639500534356, -3.192033442629211, -11.062587562132645, -7.00263522274237, -3.2952784867876126, -13.466734459634926, -6.637768210947851, -4.673772359889115, -9.38801862654427, -2.9240511480191054, -1.11647273544907, -8.20006840375715, 0.04321611562067038, -1.6565293726707262, -3.930831429775883, -5.2072179195263715, -9.47812452460948, -2.2060885944227544, -6.675482797613493, -6.512090842888014, 1.5015430746458258, -10.545113627547922, -7.1776468950544015, -6.372295327146622, -11.911979244919406, -6.55316857953625, -1.6380434375779012, -14.62972625603851, 0.4212245874181728, -3.188788033883419, -12.140443537381127, 2.398399875919498, -5.44486239634264, -2.7370935761698343, 10.898947834259099, -12.886390007190244, -2.626513867422292, 7.662339114454361, -12.279825321731407, -9.4993869884096, 13.842701169648256, -8.259908031904514, -7.554673924499502, 1.8958162652414752, -7.191647341753341, -14.679854806163755, 5.978967104809256, 0.20418397109070544, -11.167769061115154, -1.8090046530267847, -0.7858677368651668, -8.903542916135416, -0.1640988943514565, -2.666230861038284, -4.644582715131969, -1.6921137559966246, -2.0791593757671474, -3.782516650938462, -2.3957922607948583, 1.1033013026493312, 1.7411995430025995, 4.064088214810692, 0.1579175679371288, -1.496922843646237, 6.068001095222784, -2.355988241742889, 1.0653090233188833, 3.6444613227230915, -8.942735117805244, -0.7977583010885466, 3.5551408122101162, -13.334865060200658, -4.0731758749080065, 0.3594263193708741, -14.320582297561696, -6.525793050715708, -2.0817089546989735, -14.868676992906002, -8.364659607782057, -4.573715378630447, -13.89473944697829, -3.4150741194834264, -2.364313767808558, -6.651293738663904], 'id': 122268017, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': '62a6be1d342991b0f054101e65061dc74b11bd54'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpn9k83uur_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-standard-7cb547f4c-rc4p9 *** at Tue Jul 30 16:51:44 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -3.400408435549 9.376283882546 -11.942374721827 14.003074004430 C -5.522989672731 9.597201754028 -10.375617961876 12.000000000000 N -6.620516784601 11.879695494488 -10.029098991437 14.003074004430 C -8.667575098455 11.982865427338 -8.495577093989 12.000000000000 N -9.812009749366 10.095130364453 -7.221674040265 14.003074004430 C -8.634812056493 7.888948855168 -7.645065473544 12.000000000000 C -6.528596471465 7.489895171626 -9.161542199020 12.000000000000 N -5.845662120331 4.984938555547 -9.147777354226 14.003074004430 C -7.506239232537 3.886842039399 -7.650934910109 12.000000000000 N -9.235073373175 5.562179959408 -6.692891065540 14.003074004430 C -11.316574889898 4.945689176784 -4.985851570829 12.000000000000 H -12.876150147415 6.265358385246 -5.482119932482 1.007825032230 C -10.623722806601 5.075136685233 -2.198078112500 12.000000000000 O -10.802276224654 7.560138702768 -1.244990876080 15.994914619570 P -9.259490948721 8.275883751033 1.391180767840 30.973761998420 O -9.891970210508 11.058660340171 1.815658969589 15.994914619570 O -6.482587490804 7.780111900985 0.766068537384 15.994914619570 O -10.366354219949 6.501424943982 3.382098212443 15.994914619570 H -8.699673500560 4.374479381324 -1.875711002017 1.007825032230 C -12.546697106366 3.280412853397 -1.049715497220 12.000000000000 O -14.939376359197 4.516592297101 -0.869897625177 15.994914619570 H -12.028759891542 2.621486492830 0.839938465130 1.007825032230 C -12.715195823605 1.208843103872 -3.048563276618 12.000000000000 C -10.824943935358 -0.914880736502 -2.613162264012 12.000000000000 O -11.099356176367 -2.741953841543 -4.552331432554 15.994914619570 P -10.433517342597 -5.701132933055 -3.929969713167 30.973761998420 O -7.472599551937 -5.303660781956 -3.126686543001 15.994914619570 P -5.677328406620 -6.865901638892 -1.152271399011 30.973761998420 O -3.092097555480 -5.192368911170 -1.486112262176 15.994914619570 C -3.216109716545 -2.586293847471 -0.878029277606 12.000000000000 C -0.647165850449 -1.362930146314 -1.299961473723 12.000000000000 H 0.791231981336 -2.337320668516 -0.167283616982 1.007825032230 C -0.671080309013 1.469396381224 -0.790075623915 12.000000000000 O 1.830759317789 2.261186404758 -0.151339896697 15.994914619570 H -1.933549439906 2.048358856259 0.741633574624 1.007825032230 C -1.389443614052 2.538752535474 -3.351032088790 12.000000000000 O -0.649551270660 5.089581432854 -3.663352019270 15.994914619570 H -3.438489060038 2.402485501968 -3.638670939609 1.007825032230 C 0.025626860572 0.779490444095 -5.140493440807 12.000000000000 H 2.023940508326 1.379101502565 -5.499233182585 1.007825032230 N -1.152226598389 0.640125833134 -7.731800786305 14.003074004430 C -0.373379715042 2.297439492695 -9.495590752091 12.000000000000 C -1.410952765490 2.226207771313 -11.899231597922 12.000000000000 C -3.252454314784 0.425378305346 -12.440209821595 12.000000000000 C -4.027377071947 -1.274785878202 -10.573982329168 12.000000000000 C -5.942263950053 -3.192033442629 -11.062587562133 12.000000000000 N -7.002635222742 -3.295278486788 -13.466734459635 14.003074004430 O -6.637768210948 -4.673772359889 -9.388018626544 15.994914619570 C -2.924051148019 -1.116472735449 -8.200068403757 12.000000000000 O 0.043216115621 -1.656529372671 -3.930831429776 15.994914619570 O -5.207217919526 -9.478124524609 -2.206088594423 15.994914619570 O -6.675482797613 -6.512090842888 1.501543074646 15.994914619570 O -10.545113627548 -7.177646895054 -6.372295327147 15.994914619570 O -11.911979244919 -6.553168579536 -1.638043437578 15.994914619570 H -14.629726256039 0.421224587418 -3.188788033883 1.007825032230 O -12.140443537381 2.398399875919 -5.444862396343 15.994914619570 H -2.737093576170 10.898947834259 -12.886390007190 1.007825032230 H -2.626513867422 7.662339114454 -12.279825321731 1.007825032230 H -9.499386988410 13.842701169648 -8.259908031905 1.007825032230 H -7.554673924500 1.895816265241 -7.191647341753 1.007825032230 H -14.679854806164 5.978967104809 0.204183971091 1.007825032230 H -11.167769061115 -1.809004653027 -0.785867736865 1.007825032230 H -8.903542916135 -0.164098894351 -2.666230861038 1.007825032230 H -4.644582715132 -1.692113755997 -2.079159375767 1.007825032230 H -3.782516650938 -2.395792260795 1.103301302649 1.007825032230 H 1.741199543003 4.064088214811 0.157917567937 1.007825032230 H -1.496922843646 6.068001095223 -2.355988241743 1.007825032230 H 1.065309023319 3.644461322723 -8.942735117805 1.007825032230 H -0.797758301089 3.555140812210 -13.334865060201 1.007825032230 H -4.073175874908 0.359426319371 -14.320582297562 1.007825032230 H -6.525793050716 -2.081708954699 -14.868676992906 1.007825032230 H -8.364659607782 -4.573715378630 -13.894739446978 1.007825032230 H -3.415074119483 -2.364313767809 -6.651293738664 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00152 B = 0.00076 C = 0.00070 [cm^-1] Rotational constants: A = 45.50277 B = 22.87698 C = 20.98682 [MHz] Nuclear repulsion = 7929.489981795893073 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1461340 Total Blocks = 10052 Max Points = 256 Max Functions = 474 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.0% of DFT collocation blocks in 0.438 [GiB]. Minimum eigenvalue in the overlap matrix is 6.7741171014E-04. Reciprocal condition number of the overlap matrix is 9.5008449047E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.80525415446118 -3.50181e+03 0.00000e+00 @DF-RKS iter 1: -3498.76524019030467 3.04001e+00 3.57840e-03 DIIS/ADIIS @DF-RKS iter 2: -3451.51927979023731 4.72460e+01 8.78735e-03 DIIS/ADIIS @DF-RKS iter 3: -3438.28613066801336 1.32331e+01 9.56982e-03 DIIS/ADIIS @DF-RKS iter 4: -3501.24393662824605 -6.29578e+01 1.59671e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.67323834022409 -4.29302e-01 1.07368e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.95394945868065 -2.80711e-01 3.79860e-04 DIIS/ADIIS @DF-RKS iter 7: -3501.35802919564412 5.95920e-01 1.06218e-03 DIIS/ADIIS @DF-RKS iter 8: -3501.96851253113073 -6.10483e-01 3.87145e-04 DIIS/ADIIS @DF-RKS iter 9: -3501.46315948709025 5.05353e-01 8.76279e-04 DIIS/ADIIS @DF-RKS iter 10: -3501.97927256148205 -5.16113e-01 2.85318e-04 DIIS/ADIIS @DF-RKS iter 11: -3501.98827454837419 -9.00199e-03 2.54399e-04 DIIS/ADIIS @DF-RKS iter 12: -3501.98399322997057 4.28132e-03 2.62225e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.46198500553919 5.22008e-01 8.79560e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.45993890831051 2.04610e-03 8.80614e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.46144035732686 -1.50145e-03 8.78273e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.98964154432679 -5.28201e-01 2.39702e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.45179221249600 5.37849e-01 8.96028e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.43778864044998 1.40036e-02 9.19675e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.44478881770965 -7.00018e-03 9.10419e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.43322217808054 1.15666e-02 9.28789e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.45709889671843 -2.38767e-02 8.88165e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.45093914130484 6.15976e-03 8.98853e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.47828748285383 -2.73483e-02 8.82010e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.99694445757859 -5.18657e-01 2.22589e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.57327949133241 4.23665e-01 8.59244e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.46220375332905 1.11076e-01 8.98065e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.45901754574379 3.18621e-03 9.06484e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.46861854590452 -9.60100e-03 9.02847e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.48557447852318 -1.69559e-02 8.95557e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.48447209485903 1.10238e-03 8.95551e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.50274651231530 -1.82744e-02 8.89765e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.46581690074936 3.69296e-02 9.00109e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.47059034020504 -4.77344e-03 8.99897e-04 DIIS/ADIIS @DF-RKS iter 34: -3501.47009173952210 4.98601e-04 8.98755e-04 DIIS/ADIIS @DF-RKS iter 35: -3497.59551676783394 3.87457e+00 2.86370e-03 DIIS/ADIIS @DF-RKS iter 36: -3501.79431720455295 -4.19880e+00 8.51346e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.89607532069613 -1.01758e-01 5.76591e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.93847156245329 -4.23962e-02 4.43639e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.96461691105969 -2.61453e-02 3.52365e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.99100931608564 -2.63924e-02 2.51019e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.43894200081058 5.52067e-01 9.15277e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.44151126326915 -2.56926e-03 9.10954e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.43896622566626 2.54504e-03 9.15146e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.43727830052330 1.68793e-03 9.17707e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.40490534042738 3.23730e-02 9.70473e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.40512903276567 -2.23692e-04 9.69709e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.98040788535445 -5.75279e-01 2.70925e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.44838475168899 5.32023e-01 9.00544e-04 DIIS/ADIIS @DF-RKS iter 49: -3501.98632593438333 -5.37941e-01 2.51102e-04 DIIS/ADIIS @DF-RKS iter 50: -3501.98679707104611 -4.71137e-04 2.50103e-04 DIIS/ADIIS @DF-RKS iter 51: -3501.98655221206172 2.44859e-04 2.59753e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.99224951187853 -5.69730e-03 2.33759e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.46114231797264 5.31107e-01 8.89981e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.47117004153233 -1.00277e-02 8.93944e-04 DIIS/ADIIS @DF-RKS iter 55: -3501.46461663529453 6.55341e-03 8.97081e-04 DIIS/ADIIS @DF-RKS iter 56: -3501.45910616189121 5.51047e-03 8.97299e-04 DIIS/ADIIS @DF-RKS iter 57: -3501.44720441000527 1.19018e-02 9.09316e-04 DIIS/ADIIS @DF-RKS iter 58: -3501.43326081459463 1.39436e-02 9.27993e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.45752994637724 -2.42691e-02 8.97318e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.45861851095742 -1.08856e-03 8.96936e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.47845517990027 -1.98367e-02 8.84668e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.47467062120722 3.78456e-03 8.86694e-04 DIIS/ADIIS @DF-RKS iter 63: -3497.42948779959534 4.04518e+00 2.88026e-03 DIIS/ADIIS @DF-RKS iter 64: -3501.75606829897197 -4.32658e+00 9.12543e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.87598167649867 -1.19913e-01 6.17718e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.93006112433568 -5.40794e-02 4.74638e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.95308916676049 -2.30280e-02 3.91957e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.44179962366115 5.11290e-01 9.10490e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.43281425864598 8.98537e-03 9.23012e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.43351966936734 -7.05411e-04 9.21184e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.43506385649926 -1.54419e-03 9.20443e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.43549987520737 -4.36019e-04 9.19484e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.43732559339878 -1.82572e-03 9.16559e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.43435971528515 2.96588e-03 9.17867e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.97955854171096 -5.45199e-01 2.97453e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.97945329575805 1.05246e-04 2.88152e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.98966714868629 -1.02139e-02 2.39640e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.99307198661063 -3.40484e-03 2.29556e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.42540278360639 5.67669e-01 9.42320e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.40668853267607 1.87143e-02 9.70487e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.39220530877765 1.44832e-02 9.93849e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.38480276558630 7.40254e-03 1.00436e-03 DIIS/ADIIS @DF-RKS iter 83: -3501.38345430375966 1.34846e-03 1.00611e-03 DIIS/ADIIS @DF-RKS iter 84: -3501.40367091020107 -2.02166e-02 9.73433e-04 DIIS/ADIIS @DF-RKS iter 85: -3501.43000819050349 -2.63373e-02 9.33999e-04 DIIS/ADIIS @DF-RKS iter 86: -3501.45381215863745 -2.38040e-02 8.93856e-04 DIIS/ADIIS @DF-RKS iter 87: -3501.45659753536711 -2.78538e-03 8.90346e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.44739638401416 9.20115e-03 9.03943e-04 DIIS/ADIIS @DF-RKS iter 89: -3498.08010197383055 3.36729e+00 2.63356e-03 DIIS/ADIIS @DF-RKS iter 90: -3501.76464194694154 -3.68454e+00 8.76178e-04 DIIS/ADIIS @DF-RKS iter 91: -3501.87396008637506 -1.09318e-01 6.22154e-04 DIIS/ADIIS @DF-RKS iter 92: -3501.91726348221346 -4.33034e-02 5.05452e-04 DIIS/ADIIS @DF-RKS iter 93: -3501.95604899598902 -3.87855e-02 3.82763e-04 DIIS/ADIIS @DF-RKS iter 94: -3501.42184095186803 5.34208e-01 9.39422e-04 DIIS/ADIIS @DF-RKS iter 95: -3501.42196957058104 -1.28619e-04 9.39306e-04 DIIS/ADIIS @DF-RKS iter 96: -3501.42460686810637 -2.63730e-03 9.35172e-04 DIIS/ADIIS @DF-RKS iter 97: -3501.42659743826425 -1.99057e-03 9.32162e-04 DIIS/ADIIS @DF-RKS iter 98: -3501.43749137944815 -1.08939e-02 9.14912e-04 DIIS/ADIIS @DF-RKS iter 99: -3501.44387860833422 -6.38723e-03 9.04875e-04 DIIS/ADIIS @DF-RKS iter 100: -3501.44432135447687 -4.42746e-04 9.03165e-04 DIIS/ADIIS @DF-RKS iter 101: -3501.97130630825404 -5.26985e-01 3.23444e-04 DIIS/ADIIS @DF-RKS iter 102: -3501.97375140027816 -2.44509e-03 3.14020e-04 DIIS/ADIIS @DF-RKS iter 103: -3501.97056394072433 3.18746e-03 3.27815e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.97182624994593 -1.26231e-03 3.21832e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.97142677381862 3.99476e-04 3.21317e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.97903647389103 -7.60970e-03 2.90585e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.97793515818694 1.10132e-03 2.93310e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.44920658288856 5.28729e-01 8.95677e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.44889618951765 3.10393e-04 8.95953e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.44803520034839 8.60989e-04 8.96110e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.45088073658007 -2.84554e-03 8.92024e-04 DIIS/ADIIS @DF-RKS iter 112: -3502.01209646439929 -5.61216e-01 1.88235e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.44472051609318 5.67376e-01 9.15875e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.42492001554729 1.98005e-02 9.46154e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.47659154045323 -5.16715e-02 9.05553e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.49716987095644 -2.05783e-02 8.97457e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.48095983933808 1.62100e-02 9.03484e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.45882818604923 2.21317e-02 9.30539e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.46891714200183 -1.00890e-02 9.23604e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.50542862278235 -3.65115e-02 9.06112e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.46023287022172 4.51958e-02 9.34019e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.60395354757338 -1.43721e-01 8.67704e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.51314056527735 9.08130e-02 1.35125e-03 DIIS/ADIIS @DF-RKS iter 124: -3501.88198714908549 -3.68847e-01 6.05064e-04 DIIS/ADIIS @DF-RKS iter 125: -3501.92294027611479 -4.09531e-02 4.93222e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.95246386218105 -2.95236e-02 4.03428e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.97293070539399 -2.04668e-02 3.19244e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.43220540314496 5.40725e-01 9.25367e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.44681799067030 -1.46126e-02 9.02861e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.42066179877975 2.61562e-02 9.42546e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.42446600143694 -3.80420e-03 9.36964e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.43177725891064 -7.31126e-03 9.25636e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.44295898776136 -1.11817e-02 9.07141e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.97629935344048 -5.33340e-01 3.02917e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.97739064631651 -1.09129e-03 3.03490e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.98303492595551 -5.64428e-03 2.79952e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.97777102573355 5.26390e-03 2.96333e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.97958788385995 -1.81686e-03 2.89960e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.97965537913751 -6.74953e-05 2.84012e-04 DIIS/ADIIS @DF-RKS iter 140: -3502.00452926352409 -2.48739e-02 1.98313e-04 DIIS/ADIIS @DF-RKS iter 141: -3501.45853594130813 5.45993e-01 9.02289e-04 DIIS/ADIIS @DF-RKS iter 142: -3501.44698384614640 1.15521e-02 9.25600e-04 DIIS/ADIIS @DF-RKS iter 143: -3501.43293218818371 1.40517e-02 9.47013e-04 DIIS/ADIIS @DF-RKS iter 144: -3501.45896638825661 -2.60342e-02 9.05903e-04 DIIS/ADIIS @DF-RKS iter 145: -3501.55354356384350 -9.45772e-02 8.77481e-04 DIIS/ADIIS @DF-RKS iter 146: -3501.51833057630802 3.52130e-02 9.06120e-04 DIIS/ADIIS @DF-RKS iter 147: -3501.46906385947750 4.92667e-02 9.38393e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.45038123756876 1.86826e-02 9.53585e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.43707128932374 1.33099e-02 9.66236e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.64005907562023 -2.02988e-01 8.37293e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.60534296113519 3.47161e-02 1.14017e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.84732650487285 -2.41984e-01 6.81328e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88918739703513 -4.18609e-02 5.84802e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.95518084916466 -6.59935e-02 3.85206e-04 DIIS/ADIIS @DF-RKS iter 155: -3501.40282988723311 5.52351e-01 9.69304e-04 DIIS/ADIIS @DF-RKS iter 156: -3501.41810937621221 -1.52795e-02 9.46011e-04 DIIS/ADIIS @DF-RKS iter 157: -3501.42915002389100 -1.10406e-02 9.28823e-04 DIIS/ADIIS @DF-RKS iter 158: -3501.43533660528874 -6.18658e-03 9.19594e-04 DIIS/ADIIS @DF-RKS iter 159: -3501.44937122873398 -1.40346e-02 8.98128e-04 DIIS/ADIIS @DF-RKS iter 160: -3501.43990164378783 9.46958e-03 9.12375e-04 DIIS/ADIIS @DF-RKS iter 161: -3501.43918983186495 7.11812e-04 9.13747e-04 DIIS/ADIIS @DF-RKS iter 162: -3501.97581570756211 -5.36626e-01 3.26621e-04 DIIS/ADIIS @DF-RKS iter 163: -3501.97340956881544 2.40614e-03 3.13634e-04 DIIS/ADIIS @DF-RKS iter 164: -3501.97176539335715 1.64418e-03 3.20108e-04 DIIS/ADIIS @DF-RKS iter 165: -3501.97569220538435 -3.92681e-03 3.06726e-04 DIIS/ADIIS @DF-RKS iter 166: -3501.97763289078875 -1.94069e-03 2.95332e-04 DIIS/ADIIS @DF-RKS iter 167: -3501.98069216862950 -3.05928e-03 2.82935e-04 DIIS/ADIIS @DF-RKS iter 168: -3501.43594420638556 5.44748e-01 9.21734e-04 DIIS/ADIIS @DF-RKS iter 169: -3501.42105387334914 1.48903e-02 9.44545e-04 DIIS/ADIIS @DF-RKS iter 170: -3501.40719387669424 1.38600e-02 9.66439e-04 DIIS/ADIIS @DF-RKS iter 171: -3501.40849139138163 -1.29751e-03 9.64823e-04 DIIS/ADIIS @DF-RKS iter 172: -3501.42140142376593 -1.29100e-02 9.43845e-04 DIIS/ADIIS @DF-RKS iter 173: -3501.43867085729335 -1.72694e-02 9.15813e-04 DIIS/ADIIS @DF-RKS iter 174: -3501.44651100759211 -7.84015e-03 9.03594e-04 DIIS/ADIIS @DF-RKS iter 175: -3501.99103225966383 -5.44521e-01 2.42772e-04 DIIS/ADIIS @DF-RKS iter 176: -3501.98594998111594 5.08228e-03 2.55370e-04 DIIS/ADIIS @DF-RKS iter 177: -3502.00214482247839 -1.61948e-02 2.09605e-04 DIIS/ADIIS @DF-RKS iter 178: -3501.98698961658238 1.51552e-02 2.58702e-04 DIIS/ADIIS @DF-RKS iter 179: -3501.99501184985093 -8.02223e-03 2.27346e-04 DIIS/ADIIS @DF-RKS iter 180: -3501.50104174753369 4.93970e-01 8.78820e-04 DIIS/ADIIS @DF-RKS iter 181: -3502.03144608713274 -5.30404e-01 5.30417e-05 DIIS @DF-RKS iter 182: -3502.02601652088242 5.42957e-03 1.19067e-04 DIIS/ADIIS @DF-RKS iter 183: -3502.00158035260802 2.44362e-02 2.62386e-04 DIIS/ADIIS @DF-RKS iter 184: -3502.00265066763859 -1.07032e-03 2.57740e-04 DIIS/ADIIS @DF-RKS iter 185: -3502.00021588065692 2.43479e-03 2.68377e-04 DIIS/ADIIS @DF-RKS iter 186: -3502.01816661409748 -1.79507e-02 1.77007e-04 DIIS/ADIIS @DF-RKS iter 187: -3502.02750324153885 -9.33663e-03 1.03537e-04 DIIS/ADIIS @DF-RKS iter 188: -3502.03185416443057 -4.35092e-03 3.47015e-05 DIIS @DF-RKS iter 189: -3502.03197643115527 -1.22267e-04 3.04888e-05 DIIS @DF-RKS iter 190: -3502.03231880222984 -3.42371e-04 1.44592e-05 DIIS @DF-RKS iter 191: -3502.03241110268664 -9.23005e-05 4.35635e-06 DIIS @DF-RKS iter 192: -3502.03241060818164 4.94505e-07 4.38538e-06 DIIS @DF-RKS iter 193: -3502.03241794903442 -7.34085e-06 1.77367e-06 DIIS @DF-RKS iter 194: -3502.03241952441522 -1.57538e-06 9.65190e-08 DIIS @DF-RKS iter 195: -3502.03241950977144 1.46438e-08 2.01196e-07 DIIS @DF-RKS iter 196: -3502.03241951624341 -6.47196e-09 1.67085e-07 DIIS @DF-RKS iter 197: -3502.03241952940471 -1.31613e-08 2.94236e-08 DIIS @DF-RKS iter 198: -3502.03241952855615 8.48559e-10 5.16339e-08 DIIS @DF-RKS iter 199: -3502.03241952856797 -1.18234e-11 5.15014e-08 DIIS @DF-RKS iter 200: -3502.03241952974940 -1.18143e-09 1.55771e-08 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176046} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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, --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.1 | | openff.toolkit | 0.14.5 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2023.09.2 |
openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-08-01 12:05 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 65 122 0 131 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 9498 200 0 670 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 527 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175209, 137175210, 137175211, 137175213, 137175220, 137175222, 137175224, 137175225, 137175226, 137175230, 137175234, 137175235, 137175236, 137175237, 137175238, 137175240, 137175243, 137175245, 137175246, 137175253, 137175254, 137175255, 137175256, 137175257, 137175288, 137175291, 137175296, 137175299, 137175300, 137175302, 137175303, 137175307, 137175309, 137175313, 137175314, 137175318, 137175320, 137175322, 137175383, 137175384, 137175385, 137175386, 137175387, 137175388, 137175389, 137175390, 137175391, 137175392, 137175393, 137175394, 137175395, 137175396, 137175397, 137175398, 137175399, 137175400, 137175401, 137175402, 137175403, 137175404, 137175405, 137175406, 137175407, 137175478, 137175479, 137175480, 137175481, 137175482, 137175483, 137175484, 137175485, 137175486, 137175487, 137175488, 137175489, 137175490, 137175491, 137175492, 137175493, 137175494, 137175495, 137175496, 137175497, 137175498, 137175499, 137175500, 137175501, 137175502, 137175503, 137175504, 137175505, 137175506, 137175507, 137175508, 137175509, 137175510, 137175511, 137175512, 137175513, 137175514, 137175515, 137175516, 137175517, 137175518, 137175519, 137175520, 137175521, 137175522, 137175528, 137175530, 137175531, 137175532, 137175533, 137175534, 137175535, 137175536, 137175537, 137175538, 137175539, 137175540, 137175541, 137175542, 137175543, 137175544, 137175545, 137175547, 137175548, 137175549, 137175550, 137175551, 137175552, 137175592, 137175593, 137175594, 137175595, 137175596, 137175597, 137175598, 137175600, 137175601, 137175602, 137175603, 137175604, 137175605, 137175606, 137175607, 137175608, 137175609, 137175610, 137175611, 137175612, 137175613, 137175614, 137175615, 137175616, 137175617, 137175618, 137175619, 137175620, 137175621, 137175622, 137175623, 137175624, 137175625, 137175626, 137175627, 137175628, 137175629, 137175630, 137175631, 137175632, 137175633, 137175634, 137175635, 137175636, 137175637, 137175638, 137175639, 137175640, 137175641, 137175642, 137175643, 137175644, 137175645, 137175646, 137175647, 137175648, 137175649, 137175650, 137175651, 137175652, 137175653, 137175654, 137175655, 137175656, 137175657, 137175658, 137175659, 137175660, 137175661, 137175662, 137175663, 137175664, 137175665, 137175666, 137175667, 137175668, 137175669, 137175670, 137175671, 137175672, 137175673, 137175674, 137175675, 137175676, 137175677, 137175678, 137175679, 137175680, 137175681, 137175682, 137175683, 137175684, 137175685, 137175686, 137175687, 137175688, 137175689, 137175690, 137175691, 137175692, 137175693, 137175694, 137175695, 137175696, 137175697, 137175698, 137175699, 137175700, 137175701, 137175702, 137175703, 137175704, 137175705, 137175706, 137175707, 137175708, 137175709, 137175710, 137175711, 137175712, 137175713, 137175714, 137175715, 137175716, 137175717, 137175718, 137175719, 137175720, 137175721, 137175722, 137175723, 137175724, 137175725, 137175726, 137175727, 137175728, 137175729, 137175730, 137175731, 137175732, 137175733, 137175734, 137175735, 137175736, 137175737, 137175738, 137175739, 137175740, 137175741, 137175742, 137175743, 137175744, 137175745, 137175746, 137175747, 137175748, 137175749, 137175750, 137175751, 137175781, 137175783, 137175784, 137175785, 137175786, 137175787, 137175790, 137175793, 137175795, 137175799, 137175802, 137175803, 137175804, 137175805, 137175809, 137175810, 137175812, 137175814, 137175815, 137175818, 137175821, 137175822, 137175825, 137175827, 137175829, 137175831, 137175832, 137175833, 137175836, 137175837, 137175838, 137175839, 137175881, 137175882, 137175883, 137175884, 137175886, 137175887, 137175888, 137175889, 137175890, 137175891, 137175892, 137175893, 137175894, 137175896, 137175897, 137175898, 137175899, 137175900, 137175916, 137175921, 137175923, 137175927, 137175931, 137175933, 137175936, 137175938, 137175942, 137175943, 137175945, 137175951, 137175952, 137175953, 137175954, 137175956, 137175961, 137175964, 137175965, 137175968, 137175971, 137175973, 137175974, 137175975, 137175976, 137175977, 137175978, 137175979, 137175980, 137175981, 137175982, 137175983, 137175984, 137175993, 137175994, 137175995, 137175997, 137175998, 137176000, 137176002, 137176003, 137176004, 137176006, 137176008, 137176010, 137176011, 137176012, 137176014, 137176015, 137176017, 137176019, 137176020, 137176025, 137176029, 137176030, 137176031, 137176033, 137176034, 137176036, 137176037, 137176041, 137176042, 137176043, 137176048, 137176050, 137176051, 137176052, 137176054, 137176055, 137176056, 137176059, 137176060, 137176061, 137176063, 137176064, 137176066, 137176067, 137176068, 137176069, 137176071, 137176072, 137176075, 137176078, 137176084, 137176086, 137176087, 137176089, 137176091, 137176092, 137176093, 137176094, 137176095, 137176096, 137176097, 137176098, 137176100, 137176101, 137176102, 137176103, 137176107, 137176110, 137176113, 137176114, 137176115, 137176117, 137176118, 137176119, 137176120, 137176121, 137176124, 137176125, 137176127, 137176128, 137176130, 137176131, 137176132, 137176133, 137176134, 137176135, 137176136, 137176137, 137176138, 137176140, 137176141, 137176142, 137176143, 137176144, 137176145, 137176146, 137176147, 137176148, 137176150, 137176151, 137176152, 137176155, 137176156, 137176157, 137176158, 137176159, 137176160, 137176161, 137176163, 137176164, 137176165, 137176166, 137176167, 137176168, 137176169, 137176170, 137176171, 137176172, 137176173, 137176174, 137176175, 137176176, 137176177, 137176178, 137176179, 137176180, 137176181, 137176182, 137176183, 137176184, 137176185, 137176186, 137176187, 137176188, 137176189, 137176190, 137176191, 137176192, 137176193, 137176194, 137176195, 137176196, 137176197, 137176198, 137176199, 137176200, 137176201, 137176202, 137176203, 137176204, 137176205, 137308769, 137336858, 137355354} ------------------------------------- ------------------------------------- count : 129 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175208, 137175212, 137175214, 137175215, 137175216, 137175217, 137175218, 137175219, 137175221, 137175223, 137175227, 137175229, 137175231, 137175232, 137175233, 137175241, 137175242, 137175244, 137175247, 137175289, 137175290, 137175293, 137175294, 137175295, 137175297, 137175301, 137175305, 137175306, 137175308, 137175311, 137175312, 137175315, 137175316, 137175317, 137175319, 137175321, 137175345, 137175788, 137175789, 137175794, 137175800, 137175801, 137175806, 137175807, 137175816, 137175817, 137175820, 137175823, 137175824, 137175826, 137175830, 137175835, 137175840, 137175885, 137175895, 137175917, 137175918, 137175919, 137175920, 137175922, 137175926, 137175929, 137175934, 137175935, 137175937, 137175939, 137175940, 137175946, 137175950, 137175957, 137175958, 137175959, 137175960, 137175962, 137175963, 137175969, 137175970, 137175987, 137175989, 137175990, 137175991, 137175992, 137175999, 137176005, 137176007, 137176013, 137176016, 137176018, 137176021, 137176023, 137176024, 137176027, 137176028, 137176032, 137176039, 137176040, 137176044, 137176045, 137176049, 137176058, 137176062, 137176065, 137176070, 137176073, 137176074, 137176076, 137176077, 137176079, 137176081, 137176083, 137176088, 137176090, 137176099, 137176108, 137176112, 137176116, 137176123, 137176129, 137176149, 137176154, 137252869, 137335083, 137335089, 137418504, 137419361, 137455383, 137455384, 137470220, 137482659} ------------------------------------- ------------------------------------- count : 9 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175249, 137175365, 137175764, 137190303, 137230744, 137312640, 137333710, 137390443, 137395301} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce self.checkStructure() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure raise LinearTorsionError("A constrained torsion has three consecutive atoms\n" geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms forming a nearly linear angle, making the torsion angle poorly defined. > Atoms Angle > 10-11-12 179.31 ids : {137174839} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 31 July 2024 06:06PM Process ID: 10272 Host: openff-qca-qm-lw-standard-7cb547f4c-r8j5t PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 31, 1.0], [0, 32, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 33, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 34, 1.0], [9, 10, 1.0], [10, 30, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 35, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 36, 1.0], [18, 19, 1.0], [18, 29, 1.0], [18, 30, 1.0], [19, 20, 1.0], [19, 37, 1.0], [19, 38, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 27, 1.0], [21, 28, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 25, 1.0], [23, 26, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-10.60877889, -5.36474276, -1.74228591, -9.109296629999998, -3.44758831, -0.67965833, -9.93046144, -1.02262986, -0.6779574699999998, -8.40269842, 0.74240039, 0.3740098, -6.11036771, 0.43611914, 1.45498951, -5.41765036, -2.0013882699999996, 1.3880259, -6.77015061, -4.00597587, 0.38299852, -5.46028371, -6.227009059999999, 0.6585458699999999, -3.35003072, -5.58435186, 1.80958247, -3.23662136, -3.0439206599999995, 2.29218091, -1.1638810399999997, -1.71968337, 3.54684806, -0.37829915999999997, -3.0840933499999994, 4.94616678, 0.8443596399999999, -0.71842178, 1.75044473, 2.64438113, -2.58948843, 1.12639867, -0.008565619999999998, -0.00395805, 0.00181675, 1.9508938, 1.43799954, 3.27754218, 3.62363909, 0.44915397, 5.14901692, 3.0099254, 2.79629144, 2.13363676, -0.3768675, 2.51960675, 4.58977557, -1.6649875599999997, 4.58915247, 3.06250252, -3.79221216, 5.46690448, 4.431228049999999, -4.69657791, 8.40451502, 4.09407155, -5.27968197, 8.394411079999998, 1.05968962, -6.29223143, 10.68463279, -0.7953975299999999, -6.44815497, 9.46763104, -3.40320729, -4.25900511, 12.71305944, -0.5560579, -8.84184903, 11.42766935, 0.32393304, -2.48431392, 10.14381291, 4.60346946, -7.17109628, 8.74113943, 5.487239859999999, 0.06763079, 3.23249503, 6.48824093, -2.13249553, 0.44531142999999995, 4.88308, -12.34550597, -4.96220846, -2.43170098, -10.041109189999998, -7.18838283, -1.6658788599999999, -9.11931767, 2.6629616399999994, 0.3420064299999999, -1.84708208, -6.86388982, 2.33907191, 3.85876769, -1.8174127299999998, -0.0192338, 4.93489637, -0.45455461, 4.24499539, -2.29001671, 3.843628, 1.2446616599999998, -0.36317227999999996, 6.15806068, 2.75482343], 'id': 122267940, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]', 'molecular_formula': 'C10H12N5O10P2', 'molecule_hash': '510c48db007c6c9560acdb49ca2b7ca9fc409dcd'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C10H12N5O10P2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpzbhb3v3x_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-standard-7cb547f4c-r8j5t *** at Wed Jul 31 18:06:48 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 18, 30, 32-39 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 21, 23, 25-29, 31 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -10.608778890000 -5.364742760000 -1.742285910000 14.003074004430 C -9.109296630000 -3.447588310000 -0.679658330000 12.000000000000 N -9.930461440000 -1.022629860000 -0.677957470000 14.003074004430 C -8.402698420000 0.742400390000 0.374009800000 12.000000000000 N -6.110367710000 0.436119140000 1.454989510000 14.003074004430 C -5.417650360000 -2.001388270000 1.388025900000 12.000000000000 C -6.770150610000 -4.005975870000 0.382998520000 12.000000000000 N -5.460283710000 -6.227009060000 0.658545870000 14.003074004430 C -3.350030720000 -5.584351860000 1.809582470000 12.000000000000 N -3.236621360000 -3.043920660000 2.292180910000 14.003074004430 C -1.163881040000 -1.719683370000 3.546848060000 12.000000000000 H -0.378299160000 -3.084093350000 4.946166780000 1.007825032230 C 0.844359640000 -0.718421780000 1.750444730000 12.000000000000 O 2.644381130000 -2.589488430000 1.126398670000 15.994914619570 H -0.008565620000 -0.003958050000 0.001816750000 1.007825032230 C 1.950893800000 1.437999540000 3.277542180000 12.000000000000 O 3.623639090000 0.449153970000 5.149016920000 15.994914619570 H 3.009925400000 2.796291440000 2.133636760000 1.007825032230 C -0.376867500000 2.519606750000 4.589775570000 12.000000000000 C -1.664987560000 4.589152470000 3.062502520000 12.000000000000 O -3.792212160000 5.466904480000 4.431228050000 15.994914619570 P -4.696577910000 8.404515020000 4.094071550000 30.973761998420 O -5.279681970000 8.394411080000 1.059689620000 15.994914619570 P -6.292231430000 10.684632790000 -0.795397530000 30.973761998420 O -6.448154970000 9.467631040000 -3.403207290000 15.994914619570 O -4.259005110000 12.713059440000 -0.556057900000 15.994914619570 O -8.841849030000 11.427669350000 0.323933040000 15.994914619570 O -2.484313920000 10.143812910000 4.603469460000 15.994914619570 O -7.171096280000 8.741139430000 5.487239860000 15.994914619570 H 0.067630790000 3.232495030000 6.488240930000 1.007825032230 O -2.132495530000 0.445311430000 4.883080000000 15.994914619570 H -12.345505970000 -4.962208460000 -2.431700980000 1.007825032230 H -10.041109190000 -7.188382830000 -1.665878860000 1.007825032230 H -9.119317670000 2.662961640000 0.342006430000 1.007825032230 H -1.847082080000 -6.863889820000 2.339071910000 1.007825032230 H 3.858767690000 -1.817412730000 -0.019233800000 1.007825032230 H 4.934896370000 -0.454554610000 4.244995390000 1.007825032230 H -2.290016710000 3.843628000000 1.244661660000 1.007825032230 H -0.363172280000 6.158060680000 2.754823430000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00489 B = 0.00222 C = 0.00183 [cm^-1] Rotational constants: A = 146.46997 B = 66.41746 C = 54.99987 [MHz] Nuclear repulsion = 3060.989401436357639 Charge = -3 Multiplicity = 1 Electrons = 220 Nalpha = 110 Nbeta = 110 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 190 Number of basis functions: 410 Number of Cartesian functions: 437 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 798996 Total Blocks = 5695 Max Points = 256 Max Functions = 311 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 18, 30, 32-39 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 21, 23, 25-29, 31 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 2.209 GiB; user supplied 2.209 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]: 2262 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 28.5140 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 773 Number of basis functions: 2377 Number of Cartesian functions: 2835 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 2.181 [GiB]. Minimum eigenvalue in the overlap matrix is 8.8798597236E-04. Reciprocal condition number of the overlap matrix is 1.2614255077E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 410 410 ------------------------- Total 410 410 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2097.15772476451048 -2.09716e+03 0.00000e+00 @DF-RKS iter 1: -2095.13058313687270 2.02714e+00 5.11525e-03 DIIS/ADIIS @DF-RKS iter 2: -2045.67808352302359 4.94525e+01 1.30088e-02 DIIS/ADIIS @DF-RKS iter 3: -2024.55240055363743 2.11257e+01 1.77101e-02 DIIS/ADIIS @DF-RKS iter 4: -2096.58033324127382 -7.20279e+01 2.52498e-03 DIIS/ADIIS @DF-RKS iter 5: -2097.00165593647671 -4.21323e-01 1.42618e-03 DIIS/ADIIS @DF-RKS iter 6: -2097.12906886475548 -1.27413e-01 7.70274e-04 DIIS/ADIIS @DF-RKS iter 7: -2094.04113105200122 3.08794e+00 3.62375e-03 DIIS/ADIIS @DF-RKS iter 8: -2096.64932360377725 -2.60819e+00 1.50453e-03 DIIS/ADIIS @DF-RKS iter 9: -2097.16128963669826 -5.11966e-01 5.82496e-04 DIIS/ADIIS @DF-RKS iter 10: -2096.66620008418386 4.95090e-01 1.49670e-03 DIIS/ADIIS @DF-RKS iter 11: -2096.66985597730991 -3.65589e-03 1.47377e-03 DIIS/ADIIS @DF-RKS iter 12: -2097.16827111478051 -4.98415e-01 4.69471e-04 DIIS/ADIIS @DF-RKS iter 13: -2097.17150013607397 -3.22902e-03 4.34209e-04 DIIS/ADIIS @DF-RKS iter 14: -2097.17664950381368 -5.14937e-03 3.75503e-04 DIIS/ADIIS @DF-RKS iter 15: -2096.59478976912624 5.81860e-01 1.66597e-03 DIIS/ADIIS @DF-RKS iter 16: -2096.59923978174493 -4.45001e-03 1.65440e-03 DIIS/ADIIS @DF-RKS iter 17: -2096.63134481007046 -3.21050e-02 1.58068e-03 DIIS/ADIIS @DF-RKS iter 18: -2096.62069740277821 1.06474e-02 1.60147e-03 DIIS/ADIIS @DF-RKS iter 19: -2096.64248738458446 -2.17900e-02 1.55448e-03 DIIS/ADIIS @DF-RKS iter 20: -2096.68327195295342 -4.07846e-02 1.49535e-03 DIIS/ADIIS @DF-RKS iter 21: -2096.67979530793491 3.47665e-03 1.49876e-03 DIIS/ADIIS @DF-RKS iter 22: -2096.62992312673487 4.98722e-02 1.57274e-03 DIIS/ADIIS @DF-RKS iter 23: -2096.78395263746870 -1.54030e-01 1.43047e-03 DIIS/ADIIS @DF-RKS iter 24: -2096.66779504122769 1.16158e-01 1.50724e-03 DIIS/ADIIS @DF-RKS iter 25: -2096.85419565907750 -1.86401e-01 1.92924e-03 DIIS/ADIIS @DF-RKS iter 26: -2097.08951252108500 -2.35317e-01 1.03926e-03 DIIS/ADIIS @DF-RKS iter 27: -2097.13857789906797 -4.90654e-02 7.24457e-04 DIIS/ADIIS @DF-RKS iter 28: -2097.15959170089627 -2.10138e-02 5.65788e-04 DIIS/ADIIS @DF-RKS iter 29: -2096.61883898483484 5.40753e-01 1.60232e-03 DIIS/ADIIS @DF-RKS iter 30: -2096.58977383012416 2.90652e-02 1.67184e-03 DIIS/ADIIS @DF-RKS iter 31: -2094.43581560764733 2.15396e+00 3.24746e-03 DIIS/ADIIS @DF-RKS iter 32: -2094.41596247013558 1.98531e-02 3.26321e-03 DIIS/ADIIS @DF-RKS iter 33: -2094.40206787370062 1.38946e-02 3.28291e-03 DIIS/ADIIS @DF-RKS iter 34: -2096.60651284015239 -2.20444e+00 1.64046e-03 DIIS/ADIIS @DF-RKS iter 35: -2096.61522017414154 -8.70733e-03 1.61628e-03 DIIS/ADIIS @DF-RKS iter 36: -2097.17240935743212 -5.57189e-01 4.29608e-04 DIIS/ADIIS @DF-RKS iter 37: -2097.17480752733900 -2.39817e-03 3.94312e-04 DIIS/ADIIS @DF-RKS iter 38: -2096.66092471117372 5.13883e-01 1.50227e-03 DIIS/ADIIS @DF-RKS iter 39: -2096.69610868331029 -3.51840e-02 1.47602e-03 DIIS/ADIIS @DF-RKS iter 40: -2096.68846624879689 7.64243e-03 1.48011e-03 DIIS/ADIIS @DF-RKS iter 41: -2096.83529123724793 -1.46825e-01 1.40296e-03 DIIS/ADIIS @DF-RKS iter 42: -2096.65174931509000 1.83542e-01 1.54161e-03 DIIS/ADIIS @DF-RKS iter 43: -2096.63773734469714 1.40120e-02 1.57394e-03 DIIS/ADIIS @DF-RKS iter 44: -2096.63928053991776 -1.54320e-03 1.56763e-03 DIIS/ADIIS @DF-RKS iter 45: -2096.63742087690753 1.85966e-03 1.57029e-03 DIIS/ADIIS @DF-RKS iter 46: -2096.64262370501956 -5.20283e-03 1.54793e-03 DIIS/ADIIS @DF-RKS iter 47: -2096.64464674712417 -2.02304e-03 1.55664e-03 DIIS/ADIIS @DF-RKS iter 48: -2097.02309985713055 -3.78453e-01 1.40613e-03 DIIS/ADIIS @DF-RKS iter 49: -2097.01497154350818 8.12831e-03 1.42632e-03 DIIS/ADIIS @DF-RKS iter 50: -2097.14009260823559 -1.25121e-01 7.28528e-04 DIIS/ADIIS @DF-RKS iter 51: -2097.14381192033488 -3.71931e-03 6.86263e-04 DIIS/ADIIS @DF-RKS iter 52: -2097.17327007374297 -2.94582e-02 4.20197e-04 DIIS/ADIIS @DF-RKS iter 53: -2096.61290156541372 5.60369e-01 1.61851e-03 DIIS/ADIIS @DF-RKS iter 54: -2094.52249775162409 2.09040e+00 3.26941e-03 DIIS/ADIIS @DF-RKS iter 55: -2096.60123049249296 -2.07873e+00 1.65056e-03 DIIS/ADIIS @DF-RKS iter 56: -2094.46910540203726 2.13213e+00 3.21391e-03 DIIS/ADIIS @DF-RKS iter 57: -2096.60856187864283 -2.13946e+00 1.63677e-03 DIIS/ADIIS @DF-RKS iter 58: -2096.62328006215148 -1.47182e-02 1.59524e-03 DIIS/ADIIS @DF-RKS iter 59: -2096.66229114744419 -3.90111e-02 1.50549e-03 DIIS/ADIIS @DF-RKS iter 60: -2096.66512186258933 -2.83072e-03 1.49274e-03 DIIS/ADIIS @DF-RKS iter 61: -2097.17644537244587 -5.11324e-01 3.76092e-04 DIIS/ADIIS @DF-RKS iter 62: -2097.17777198140129 -1.32661e-03 3.55510e-04 DIIS/ADIIS @DF-RKS iter 63: -2096.65989350241807 5.17878e-01 1.50030e-03 DIIS/ADIIS @DF-RKS iter 64: -2096.66703239558910 -7.13889e-03 1.48818e-03 DIIS/ADIIS @DF-RKS iter 65: -2096.65831793177904 8.71446e-03 1.49932e-03 DIIS/ADIIS @DF-RKS iter 66: -2096.65682156097591 1.49637e-03 1.50231e-03 DIIS/ADIIS @DF-RKS iter 67: -2096.65622251358400 5.99047e-04 1.50359e-03 DIIS/ADIIS @DF-RKS iter 68: -2096.66801308877257 -1.17906e-02 1.47845e-03 DIIS/ADIIS @DF-RKS iter 69: -2096.65961742670788 8.39566e-03 1.49462e-03 DIIS/ADIIS @DF-RKS iter 70: -2096.65957968962039 3.77371e-05 1.49431e-03 DIIS/ADIIS @DF-RKS iter 71: -2096.66071409777624 -1.13441e-03 1.49300e-03 DIIS/ADIIS @DF-RKS iter 72: -2096.66049029354781 2.23804e-04 1.49426e-03 DIIS/ADIIS @DF-RKS iter 73: -2095.90650433671544 7.53986e-01 3.67060e-03 DIIS/ADIIS @DF-RKS iter 74: -2096.97928067907515 -1.07278e+00 1.51475e-03 DIIS/ADIIS @DF-RKS iter 75: -2097.10092568426171 -1.21645e-01 9.38670e-04 DIIS/ADIIS @DF-RKS iter 76: -2097.13953873482797 -3.86131e-02 7.28302e-04 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-2097.21235929012255 -2.08974e-07 2.84265e-07 DIIS @DF-RKS iter 198: -2097.21235930064358 -1.05210e-08 1.28010e-07 DIIS @DF-RKS iter 199: -2097.21235930335297 -2.70938e-09 2.43156e-08 DIIS @DF-RKS iter 200: -2097.21235930346666 -1.13687e-10 1.71507e-08 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137175546} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 31 July 2024 02:26PM Process ID: 6167 Host: openff-qca-qm-lw-standard-7cb547f4c-7h726 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 31, 1.0], [0, 32, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 33, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 34, 1.0], [9, 10, 1.0], [10, 30, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 35, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 36, 1.0], [18, 19, 1.0], [18, 29, 1.0], [18, 30, 1.0], [19, 20, 1.0], [19, 37, 1.0], [19, 38, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 27, 1.0], [21, 28, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 25, 1.0], [23, 26, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-10.60877889, -5.36474276, -1.74228591, -9.109296629999998, -3.44758831, -0.67965833, -9.93046144, -1.02262986, -0.6779574699999998, -8.40269842, 0.74240039, 0.3740098, -6.11036771, 0.43611914, 1.45498951, -5.41765036, -2.0013882699999996, 1.3880259, -6.77015061, -4.00597587, 0.38299852, -5.46028371, -6.227009059999999, 0.6585458699999999, -3.35003072, -5.58435186, 1.80958247, -3.23662136, -3.0439206599999995, 2.29218091, -1.1638810399999997, -1.71968337, 3.54684806, -0.37829915999999997, -3.0840933499999994, 4.94616678, 0.8443596399999999, -0.71842178, 1.75044473, 2.64438113, -2.58948843, 1.12639867, -0.008565619999999998, -0.00395805, 0.00181675, 1.9508938, 1.43799954, 3.27754218, 3.62363909, 0.44915397, 5.14901692, 3.0099254, 2.79629144, 2.13363676, -0.3768675, 2.51960675, 4.58977557, -1.6649875599999997, 4.58915247, 3.06250252, -3.79221216, 5.46690448, 4.431228049999999, -4.69657791, 8.40451502, 4.09407155, -5.27968197, 8.394411079999998, 1.05968962, -6.29223143, 10.68463279, -0.7953975299999999, -6.44815497, 9.46763104, -3.40320729, -4.25900511, 12.71305944, -0.5560579, -8.84184903, 11.42766935, 0.32393304, -2.48431392, 10.14381291, 4.60346946, -7.17109628, 8.74113943, 5.487239859999999, 0.06763079, 3.23249503, 6.48824093, -2.13249553, 0.44531142999999995, 4.88308, -12.34550597, -4.96220846, -2.43170098, -10.041109189999998, -7.18838283, -1.6658788599999999, -9.11931767, 2.6629616399999994, 0.3420064299999999, -1.84708208, -6.86388982, 2.33907191, 3.85876769, -1.8174127299999998, -0.0192338, 4.93489637, -0.45455461, 4.24499539, -2.29001671, 3.843628, 1.2446616599999998, -0.36317227999999996, 6.15806068, 2.75482343], 'id': 122267940, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]', 'molecular_formula': 'C10H12N5O10P2', 'molecule_hash': '510c48db007c6c9560acdb49ca2b7ca9fc409dcd'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C10H12N5O10P2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmp9s1z5kw4_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-standard-7cb547f4c-7h726 *** at Wed Jul 31 14:26:30 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 18, 30, 32-39 entry H line 11 file /opt/conda/envs/qcf --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.1 | | openff.toolkit | 0.14.5 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2023.09.2 |
openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-08-02 12:08 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 114 85 0 119 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 11229 77 102 624 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 483 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175208, 137175209, 137175210, 137175211, 137175212, 137175213, 137175214, 137175215, 137175221, 137175227, 137175230, 137175236, 137175240, 137175243, 137175246, 137175253, 137175254, 137175255, 137175256, 137175257, 137175288, 137175290, 137175295, 137175299, 137175300, 137175301, 137175302, 137175303, 137175309, 137175313, 137175314, 137175320, 137175321, 137175322, 137175383, 137175384, 137175385, 137175386, 137175387, 137175388, 137175389, 137175390, 137175391, 137175392, 137175393, 137175394, 137175395, 137175396, 137175397, 137175398, 137175399, 137175400, 137175401, 137175402, 137175403, 137175404, 137175405, 137175406, 137175407, 137175478, 137175479, 137175480, 137175481, 137175482, 137175483, 137175484, 137175485, 137175486, 137175487, 137175488, 137175489, 137175490, 137175491, 137175492, 137175493, 137175494, 137175495, 137175496, 137175497, 137175498, 137175499, 137175500, 137175501, 137175502, 137175503, 137175504, 137175505, 137175506, 137175507, 137175508, 137175509, 137175510, 137175511, 137175512, 137175513, 137175514, 137175515, 137175516, 137175517, 137175518, 137175519, 137175520, 137175521, 137175522, 137175528, 137175529, 137175530, 137175531, 137175532, 137175533, 137175534, 137175535, 137175536, 137175537, 137175538, 137175539, 137175540, 137175541, 137175542, 137175543, 137175544, 137175545, 137175546, 137175547, 137175548, 137175549, 137175550, 137175551, 137175552, 137175592, 137175593, 137175594, 137175595, 137175596, 137175597, 137175598, 137175599, 137175600, 137175601, 137175602, 137175603, 137175604, 137175605, 137175606, 137175607, 137175608, 137175609, 137175610, 137175611, 137175612, 137175613, 137175614, 137175615, 137175616, 137175617, 137175618, 137175619, 137175620, 137175621, 137175622, 137175623, 137175624, 137175625, 137175626, 137175627, 137175628, 137175629, 137175630, 137175631, 137175632, 137175633, 137175634, 137175635, 137175636, 137175637, 137175638, 137175639, 137175640, 137175641, 137175642, 137175643, 137175644, 137175645, 137175646, 137175647, 137175648, 137175649, 137175650, 137175651, 137175652, 137175653, 137175654, 137175655, 137175656, 137175657, 137175658, 137175659, 137175660, 137175661, 137175662, 137175663, 137175664, 137175665, 137175666, 137175667, 137175668, 137175669, 137175670, 137175671, 137175672, 137175673, 137175674, 137175675, 137175676, 137175677, 137175678, 137175679, 137175680, 137175681, 137175682, 137175683, 137175684, 137175685, 137175686, 137175687, 137175688, 137175689, 137175690, 137175691, 137175692, 137175693, 137175694, 137175695, 137175696, 137175697, 137175698, 137175699, 137175700, 137175701, 137175702, 137175703, 137175704, 137175705, 137175706, 137175707, 137175708, 137175709, 137175710, 137175711, 137175712, 137175713, 137175714, 137175715, 137175716, 137175717, 137175718, 137175719, 137175720, 137175721, 137175722, 137175723, 137175724, 137175725, 137175726, 137175727, 137175728, 137175729, 137175730, 137175731, 137175732, 137175733, 137175734, 137175735, 137175736, 137175737, 137175738, 137175739, 137175740, 137175741, 137175742, 137175743, 137175744, 137175745, 137175746, 137175747, 137175748, 137175749, 137175750, 137175751, 137175784, 137175785, 137175786, 137175790, 137175793, 137175795, 137175797, 137175799, 137175804, 137175808, 137175809, 137175810, 137175812, 137175814, 137175815, 137175826, 137175829, 137175830, 137175836, 137175838, 137175839, 137175881, 137175882, 137175883, 137175884, 137175886, 137175887, 137175889, 137175890, 137175891, 137175892, 137175893, 137175894, 137175896, 137175897, 137175899, 137175900, 137175917, 137175921, 137175923, 137175925, 137175927, 137175931, 137175933, 137175954, 137175956, 137175957, 137175958, 137175959, 137175961, 137175962, 137175963, 137175968, 137175971, 137175973, 137175974, 137175975, 137175977, 137175978, 137175980, 137175981, 137175982, 137175983, 137175984, 137175985, 137175988, 137175994, 137175997, 137175998, 137176000, 137176006, 137176008, 137176009, 137176010, 137176012, 137176013, 137176020, 137176025, 137176029, 137176030, 137176031, 137176033, 137176034, 137176036, 137176037, 137176041, 137176042, 137176043, 137176047, 137176048, 137176050, 137176051, 137176052, 137176054, 137176055, 137176056, 137176059, 137176060, 137176061, 137176072, 137176078, 137176084, 137176085, 137176086, 137176087, 137176088, 137176091, 137176092, 137176093, 137176095, 137176096, 137176097, 137176098, 137176101, 137176102, 137176103, 137176104, 137176107, 137176109, 137176110, 137176111, 137176113, 137176114, 137176115, 137176116, 137176117, 137176118, 137176119, 137176120, 137176121, 137176124, 137176125, 137176127, 137176128, 137176130, 137176132, 137176136, 137176137, 137176138, 137176139, 137176140, 137176141, 137176145, 137176147, 137176148, 137176149, 137176150, 137176151, 137176152, 137176155, 137176156, 137176157, 137176158, 137176161, 137176162, 137176163, 137176164, 137176165, 137176166, 137176167, 137176168, 137176169, 137176172, 137176173, 137176174, 137176175, 137176176, 137176178, 137176179, 137176181, 137176182, 137176183, 137176184, 137176185, 137176186, 137176187, 137176188, 137176189, 137176190, 137176191, 137176192, 137176193, 137176194, 137176195, 137176196, 137176197, 137176198, 137176199, 137176200, 137176201, 137176202, 137176203, 137176204, 137176205} ------------------------------------- ------------------------------------- count : 128 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175216, 137175217, 137175218, 137175219, 137175220, 137175224, 137175225, 137175226, 137175228, 137175229, 137175231, 137175232, 137175233, 137175234, 137175235, 137175237, 137175238, 137175241, 137175242, 137175244, 137175245, 137175247, 137175289, 137175291, 137175293, 137175294, 137175296, 137175297, 137175305, 137175306, 137175307, 137175308, 137175311, 137175312, 137175315, 137175316, 137175317, 137175318, 137175319, 137175365, 137175794, 137175796, 137175800, 137175805, 137175806, 137175807, 137175820, 137175821, 137175885, 137175888, 137175895, 137175898, 137175919, 137175920, 137175922, 137175926, 137175929, 137175934, 137175935, 137175937, 137175938, 137175940, 137175946, 137175948, 137175949, 137175950, 137175952, 137175953, 137175960, 137175966, 137175967, 137175969, 137175970, 137175986, 137175987, 137175989, 137175990, 137175991, 137175992, 137175995, 137175996, 137175999, 137176007, 137176021, 137176022, 137176023, 137176024, 137176026, 137176027, 137176028, 137176032, 137176038, 137176039, 137176040, 137176045, 137176049, 137176057, 137176058, 137176063, 137176073, 137176075, 137176076, 137176077, 137176079, 137176081, 137176082, 137176083, 137176089, 137176090, 137176105, 137176108, 137176112, 137176122, 137176123, 137176129, 137176146, 137176153, 137176154, 137470220, 137515887, 137516205, 137520099, 137520100, 137521177, 137521178, 137532143, 137532144, 137547405} ------------------------------------- ------------------------------------- count : 7 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137312640, 137395301, 137532142, 137175249, 137175764, 137230744, 137190303} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Friday, 02 August 2024 02:34AM Process ID: 511 Host: openff-qca-qm-lw-standard-7cb547f4c-bs6l2 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [6.640808599105957, 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-5.996008046598558, 3.2176375018386163, -13.225248229393166, -8.47979819502174, 3.368796423118927, -10.991001499861499, -15.98716512133835, 5.413009668135769, -7.432906028535535, -12.809997625472734, 4.9113521527682344, -8.386411939107568, -16.34511284716634, 0.46171453618270275, -5.626895616788347, -9.43740656543724, 4.820938059234601, -4.42349698524241, -10.99610701082201, -2.345136878973268, -0.3346570562332274, -8.072977529775647, -3.140720120955881, -3.466212509633998, -7.102259649755588, -0.5642462166773914, -5.341787629494282, -4.286112558730209, 2.43347299645763, -3.9614193076893516, -2.442245456964112, -2.1996239480794824, -5.226997920922554, 3.2542482962164603, -0.25622037427908195, -7.749873814404444, 1.5421188749949264, -3.0351883753049242, -7.018283616884715, 4.176292658098491, -2.1096757043433843, -5.156827720054233, 4.436470222786272, 3.971687781989715, -5.790428319262076, 5.7655731326174875, 1.8022090120613812, -3.665962089576448, 4.901999742540309, 4.845669604159658, -2.568506475033603, 1.113672410685344, 5.01501691507889, -0.2683232506141991, -3.443258649642627, 4.040409606276117, -0.03262707058150612, -5.044899872249311, -4.810599080247066, 6.781632318363193], 'id': 122268025, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]', 'molecular_formula': 'C27H33N9O15P2', 'molecule_hash': '39ded279fe8d0148987658205a2d53ee395c92b3'}, 'molecular_charge': -2.0, 'molecular_multiplicity': 1, 'name': 'C27H33N9O15P2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'O', 'C', 'H', 'O', 'C', 'H', 'O', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'O', 'C', 'N', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpgtbo6r3p_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-standard-7cb547f4c-bs6l2 *** at Fri Aug 2 02:34:01 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 37, 46, 49, 52 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 30, 33, 36, 38-45, 47-48, 51, 53 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 18, 28, 31, 34, 59, 61-86 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 21, 23, 25, 29, 32, 35, 50, 54-58, 60 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -2, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 6.640808599106 0.302255164689 -18.808028603124 14.003074004430 C 6.097674073418 1.298271177831 -16.488114878401 12.000000000000 N 8.001978682732 2.177204227650 -15.042222816337 14.003074004430 C 7.414492514544 3.067899895861 -12.728317262505 12.000000000000 N 5.151001261491 3.245931168152 -11.619506216528 14.003074004430 C 3.287611612663 2.380150777780 -13.119048683026 12.000000000000 C 3.609344022579 1.378101251596 -15.553633334321 12.000000000000 N 1.317705107164 0.621105108524 -16.568921562625 14.003074004430 C -0.349222612370 1.148006019237 -14.789797420130 12.000000000000 N 0.730906828790 2.235242632401 -12.655911478541 14.003074004430 C -0.602527056646 3.053896752983 -10.381814660973 12.000000000000 H 0.814351089723 3.155787416975 -8.871210652038 1.007825032230 C -1.880906499150 5.659095793130 -10.620644186325 12.000000000000 O -0.138249000345 7.583384365157 -9.844051236830 15.994914619570 H -2.524855297846 5.969089554082 -12.558401531718 1.007825032230 C -4.164894325750 5.366155664171 -8.852358281848 12.000000000000 O -3.420244339693 5.794827787232 -6.279570385821 15.994914619570 H -5.725987712259 6.634270238301 -9.337422322580 1.007825032230 C -4.888665375086 2.618269333893 -9.323382222372 12.000000000000 C -6.747087124054 2.343957000075 -11.487914138490 12.000000000000 O -7.232974700748 -0.235915602523 -11.863244538792 15.994914619570 P -9.714288749328 -0.772005416586 -13.864072706042 30.973761998420 O -11.920251603152 0.286623086239 -11.896355952620 15.994914619570 P -14.606361679033 1.895569209894 -12.192113025871 30.973761998420 O -15.274479632706 1.911822362580 -9.032811213594 15.994914619570 C -14.470993922288 4.000987839357 -7.568515524905 12.000000000000 C -13.837296080699 2.941761034539 -4.940162637730 12.000000000000 H -13.689301928322 4.509112667654 -3.571964086177 1.007825032230 O -15.811769683806 1.347109869401 -4.091942914268 15.994914619570 C -11.241301459388 1.622857270782 -5.103299909347 12.000000000000 H -11.278907285469 0.344563582477 -6.729964406559 1.007825032230 O -9.357246615148 3.512062533557 -5.708674966350 15.994914619570 C -10.219768928928 0.270836520054 -2.730939569927 12.000000000000 H -9.716124514896 1.786615907061 -1.377279126260 1.007825032230 O -11.947853782966 -1.429107120665 -1.623803847259 15.994914619570 C -7.714668709622 -1.107413173569 -3.458323020076 12.000000000000 N -5.602058779193 -0.530859677920 -1.748532611251 14.003074004430 C -3.477289888816 0.998733706800 -2.709237669577 12.000000000000 C -1.661616129427 -0.588920876501 -4.222322023938 12.000000000000 C 0.774990650054 0.069393060078 -4.507503626282 12.000000000000 C 2.523591117736 -1.416139587195 -6.198774083223 12.000000000000 C 1.753638481808 2.330910588681 -3.167045624486 12.000000000000 C 4.349207221659 3.304525699969 -3.830615593074 12.000000000000 C 0.347196131634 3.461232808674 -1.372228404082 12.000000000000 C -2.202648235771 2.462058590642 -0.560323924169 12.000000000000 N -1.823902163252 1.010920301009 1.782181958248 14.003074004430 C -3.323985736622 -0.829327695366 2.198548248961 12.000000000000 C -3.020010431918 -2.318103251900 4.618253256485 12.000000000000 N -5.072754389984 -3.827423545811 5.134016743890 14.003074004430 O -1.177390768764 -2.190787106674 6.005267326243 15.994914619570 C -5.540774432334 -1.502651874243 0.570462071937 12.000000000000 N -7.449138004911 -2.901939606766 1.376857055140 14.003074004430 C -7.329596529593 -4.064744782246 3.690598698822 12.000000000000 O -9.038740459346 -5.347941185702 4.582816420713 15.994914619570 O -16.606945453042 0.299288356371 -13.383944008604 15.994914619570 O -14.067969925413 4.601508492250 -12.867931392921 15.994914619570 O -9.859700089384 -3.583252553519 -14.102128170427 15.994914619570 O -9.342011124153 1.000541685198 -16.051618774216 15.994914619570 H -5.672472396931 1.766849485925 -7.640221275141 1.007825032230 O -2.508232447979 1.313081670433 -9.858419654562 15.994914619570 H 8.381546622604 0.632679646407 -19.516216320030 1.007825032230 H 5.187166071436 -0.054040247083 -19.995228650267 1.007825032230 H 9.012487740617 3.735960150068 -11.616205262394 1.007825032230 H -2.356239353410 0.736873761332 -14.867814935793 1.007825032230 H -0.604596421326 9.144756320060 -10.677346216208 1.007825032230 H -1.871752401895 6.790062906229 -6.344204087988 1.007825032230 H -5.996008046599 3.217637501839 -13.225248229393 1.007825032230 H -8.479798195022 3.368796423119 -10.991001499861 1.007825032230 H -15.987165121338 5.413009668136 -7.432906028536 1.007825032230 H -12.809997625473 4.911352152768 -8.386411939108 1.007825032230 H -16.345112847166 0.461714536183 -5.626895616788 1.007825032230 H -9.437406565437 4.820938059235 -4.423496985242 1.007825032230 H -10.996107010822 -2.345136878973 -0.334657056233 1.007825032230 H -8.072977529776 -3.140720120956 -3.466212509634 1.007825032230 H -7.102259649756 -0.564246216677 -5.341787629494 1.007825032230 H -4.286112558730 2.433472996458 -3.961419307689 1.007825032230 H -2.442245456964 -2.199623948079 -5.226997920923 1.007825032230 H 3.254248296216 -0.256220374279 -7.749873814404 1.007825032230 H 1.542118874995 -3.035188375305 -7.018283616885 1.007825032230 H 4.176292658098 -2.109675704343 -5.156827720054 1.007825032230 H 4.436470222786 3.971687781990 -5.790428319262 1.007825032230 H 5.765573132617 1.802209012061 -3.665962089576 1.007825032230 H 4.901999742540 4.845669604160 -2.568506475034 1.007825032230 H 1.113672410685 5.015016915079 -0.268323250614 1.007825032230 H -3.443258649643 4.040409606276 -0.032627070582 1.007825032230 H -5.044899872249 -4.810599080247 6.781632318363 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00141 B = 0.00061 C = 0.00045 [cm^-1] Rotational constants: A = 42.23800 B = 18.27457 C = 13.62368 [MHz] Nuclear repulsion = 8515.921958827362687 Charge = -2 Multiplicity = 1 Electrons = 410 Nalpha = 205 Nbeta = 205 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 388 Number of basis functions: 816 Number of Cartesian functions: 869 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1720374 Total Blocks = 11629 Max Points = 256 Max Functions = 470 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 37, 46, 49, 52 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 30, 33, 36, 38-45, 47-48, 51, 53 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 18, 28, 31, 34, 59, 61-86 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 21, 23, 25, 29, 32, 35, 50, 54-58, 60 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1549 Number of basis functions: 4723 Number of Cartesian functions: 5605 Spherical Harmonics?: true Max angular momentum: 4 Cached 3.3% of DFT collocation blocks in 0.435 [GiB]. Minimum eigenvalue in the overlap matrix is 5.1914992717E-04. Reciprocal condition number of the overlap matrix is 6.8869974561E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 816 816 ------------------------- Total 816 816 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3352.76169521623387 -3.35276e+03 0.00000e+00 @DF-RKS iter 1: -3350.02764245026219 2.73405e+00 3.20148e-03 ADIIS/DIIS @DF-RKS iter 2: -3335.29891608472053 1.47287e+01 5.58042e-03 ADIIS/DIIS @DF-RKS iter 3: -3302.60070826351921 3.26982e+01 6.99443e-03 ADIIS/DIIS @DF-RKS iter 4: -3352.67445687396184 -5.00737e+01 1.45314e-03 ADIIS/DIIS @DF-RKS iter 5: -3353.18435505654816 -5.09898e-01 6.29408e-04 ADIIS/DIIS @DF-RKS iter 6: -3353.27787580955510 -9.35208e-02 3.76863e-04 ADIIS/DIIS @DF-RKS iter 7: -3353.30912223961013 -3.12464e-02 2.59901e-04 ADIIS/DIIS @DF-RKS iter 8: -3353.32891995020964 -1.97977e-02 1.54275e-04 ADIIS/DIIS @DF-RKS iter 9: -3353.33663725097813 -7.71730e-03 5.48317e-05 DIIS @DF-RKS iter 10: -3353.33753524693338 -8.97996e-04 1.78135e-05 DIIS @DF-RKS iter 11: -3353.33761391082999 -7.86639e-05 8.25764e-06 DIIS @DF-RKS iter 12: -3353.33763198255019 -1.80717e-05 2.90635e-06 DIIS @DF-RKS iter 13: -3353.33763485950658 -2.87696e-06 1.20501e-06 DIIS @DF-RKS iter 14: -3353.33763555295263 -6.93446e-07 3.97905e-07 DIIS @DF-RKS iter 15: -3353.33763596925291 -4.16300e-07 2.06816e-07 DIIS @DF-RKS iter 16: -3353.33763636101594 -3.91763e-07 1.32347e-07 DIIS @DF-RKS iter 17: -3353.33763675436239 -3.93346e-07 1.36482e-07 DIIS @DF-RKS iter 18: -3353.33763762849094 -8.74129e-07 1.66114e-07 DIIS @DF-RKS iter 19: -3353.33763732574607 3.02745e-07 1.34740e-07 DIIS @DF-RKS iter 20: -3353.33763752124923 -1.95503e-07 1.53394e-07 DIIS @DF-RKS iter 21: -3353.33763726749612 2.53753e-07 1.44851e-07 DIIS @DF-RKS iter 22: -3353.33763732785292 -6.03568e-08 1.52142e-07 DIIS @DF-RKS iter 23: -3353.33763744759381 -1.19741e-07 1.60332e-07 DIIS @DF-RKS iter 24: -3353.33763675732007 6.90274e-07 1.53964e-07 DIIS @DF-RKS iter 25: -3353.33763586323130 8.94089e-07 1.82957e-07 DIIS @DF-RKS iter 26: -3353.33763635228752 -4.89056e-07 1.66846e-07 DIIS @DF-RKS iter 27: -3353.33763803005104 -1.67776e-06 2.21146e-07 DIIS @DF-RKS iter 28: -3353.33763820265085 -1.72600e-07 2.34765e-07 DIIS @DF-RKS iter 29: -3353.33763343799637 4.76465e-06 6.22329e-07 DIIS @DF-RKS iter 30: -3353.33763535406206 -1.91607e-06 3.14338e-07 DIIS @DF-RKS iter 31: -3353.33763793056642 -2.57650e-06 3.70357e-07 DIIS @DF-RKS iter 32: -3353.33763780805566 1.22511e-07 3.65035e-07 DIIS @DF-RKS iter 33: -3353.33763684928817 9.58767e-07 2.99081e-07 DIIS @DF-RKS iter 34: -3353.33763534021182 1.50908e-06 3.22317e-07 DIIS @DF-RKS iter 35: -3353.33651903328700 1.11631e-03 3.82999e-05 DIIS @DF-RKS iter 36: -3353.33760921169596 -1.09018e-03 5.90620e-06 DIIS @DF-RKS iter 37: -3353.33761337302167 -4.16133e-06 5.34150e-06 DIIS @DF-RKS iter 38: -3353.33758132893672 3.20441e-05 8.59789e-06 DIIS @DF-RKS iter 39: -3353.33758395152336 -2.62259e-06 8.45410e-06 DIIS @DF-RKS iter 40: -3353.33758250124993 1.45027e-06 8.55024e-06 DIIS @DF-RKS iter 41: -3353.33760529023675 -2.27890e-05 6.40159e-06 DIIS @DF-RKS iter 42: -3353.33763410037272 -2.88101e-05 1.06659e-06 DIIS @DF-RKS iter 43: -3353.33763478558603 -6.85213e-07 1.47335e-06 DIIS @DF-RKS iter 44: -3353.33763370959468 1.07599e-06 5.15734e-07 DIIS @DF-RKS iter 45: -3353.33763170196153 2.00763e-06 1.02276e-06 DIIS @DF-RKS iter 46: -3353.33763047604998 1.22591e-06 9.83406e-07 DIIS @DF-RKS iter 47: -3353.33763002760725 4.48443e-07 1.01323e-06 DIIS @DF-RKS iter 48: -3353.33762840727604 1.62033e-06 1.22228e-06 DIIS @DF-RKS iter 49: -3353.33762796229576 4.44980e-07 1.30358e-06 DIIS @DF-RKS iter 50: -3353.33762969682448 -1.73453e-06 9.62836e-07 DIIS @DF-RKS iter 51: -3353.33763144360091 -1.74678e-06 7.14888e-07 DIIS @DF-RKS iter 52: -3353.33763183571682 -3.92116e-07 7.58522e-07 DIIS @DF-RKS iter 53: -3353.33763130250236 5.33214e-07 7.92329e-07 DIIS @DF-RKS iter 54: -3353.33763209982544 -7.97323e-07 3.79295e-07 DIIS @DF-RKS iter 55: -3353.33763192851484 1.71311e-07 3.08544e-07 DIIS @DF-RKS iter 56: -3353.33763188351304 4.50018e-08 3.16465e-07 DIIS @DF-RKS iter 57: -3353.33763192672950 -4.32165e-08 3.10004e-07 DIIS @DF-RKS iter 58: -3353.33763213850625 -2.11777e-07 3.16042e-07 DIIS @DF-RKS iter 59: -3353.33763231096964 -1.72463e-07 3.30923e-07 DIIS @DF-RKS iter 60: -3353.33763305639013 -7.45420e-07 4.19729e-07 DIIS @DF-RKS iter 61: -3353.33763097658129 2.07981e-06 1.23644e-07 DIIS @DF-RKS iter 62: -3353.33762152023564 9.45635e-06 1.97829e-06 DIIS @DF-RKS iter 63: -3353.33763231287639 -1.07926e-05 2.76205e-07 DIIS @DF-RKS iter 64: -3353.33763261903914 -3.06163e-07 3.00821e-07 DIIS @DF-RKS iter 65: -3353.33763073134332 1.88770e-06 4.49857e-07 DIIS @DF-RKS iter 66: -3353.33763177956735 -1.04822e-06 2.77577e-07 DIIS @DF-RKS iter 67: -3353.33762959943988 2.18013e-06 7.21537e-07 DIIS @DF-RKS iter 68: -3353.33763188292687 -2.28349e-06 2.83095e-07 DIIS @DF-RKS iter 69: -3353.33763010132589 1.78160e-06 5.87075e-07 DIIS @DF-RKS iter 70: -3353.33762696221720 3.13911e-06 1.26798e-06 DIIS @DF-RKS iter 71: -3353.33763011793053 -3.15571e-06 5.65968e-07 DIIS @DF-RKS iter 72: -3353.33763109703341 -9.79103e-07 3.59591e-07 DIIS @DF-RKS iter 73: -3353.33763110018981 -3.15640e-09 3.65973e-07 DIIS @DF-RKS iter 74: -3353.33763125511859 -1.54929e-07 3.38658e-07 DIIS @DF-RKS iter 75: -3353.33763215644876 -9.01330e-07 2.62391e-07 DIIS @DF-RKS iter 76: -3353.33763187521026 2.81238e-07 2.61467e-07 DIIS @DF-RKS iter 77: -3353.33763201545480 -1.40245e-07 2.55921e-07 DIIS @DF-RKS iter 78: -3353.33763164950687 3.65948e-07 2.71279e-07 DIIS @DF-RKS iter 79: -3353.33763126179565 3.87711e-07 3.15504e-07 DIIS @DF-RKS iter 80: -3353.33763068323378 5.78562e-07 4.32641e-07 DIIS @DF-RKS iter 81: -3353.33763059685634 8.63774e-08 4.81723e-07 DIIS @DF-RKS iter 82: -3353.33763264632125 -2.04946e-06 3.15857e-07 DIIS @DF-RKS iter 83: -3353.33763002837713 2.61794e-06 6.63635e-07 DIIS @DF-RKS iter 84: -3353.33763086939143 -8.41014e-07 4.43366e-07 DIIS @DF-RKS iter 85: -3353.33763100311808 -1.33727e-07 3.53898e-07 DIIS @DF-RKS iter 86: -3353.33763372497378 -2.72186e-06 4.80942e-07 DIIS @DF-RKS iter 87: -3353.33763620837362 -2.48340e-06 2.69474e-06 DIIS @DF-RKS iter 88: -3353.33763613156361 7.68100e-08 1.58761e-06 DIIS @DF-RKS iter 89: -3353.33763271576117 3.41580e-06 2.59170e-07 DIIS @DF-RKS iter 90: -3353.33762905834601 3.65742e-06 7.90556e-07 DIIS @DF-RKS iter 91: -3353.33762584514488 3.21320e-06 1.44590e-06 DIIS @DF-RKS iter 92: -3353.33761992568998 5.91945e-06 2.31939e-06 DIIS @DF-RKS iter 93: -3353.33762552060989 -5.59492e-06 1.50388e-06 DIIS @DF-RKS iter 94: -3353.33762905936783 -3.53876e-06 8.19699e-07 DIIS @DF-RKS iter 95: -3353.33762832473121 7.34637e-07 9.95791e-07 DIIS @DF-RKS iter 96: -3353.33762798378484 3.40946e-07 1.08326e-06 DIIS @DF-RKS iter 97: -3353.33762753418523 4.49600e-07 1.20410e-06 DIIS @DF-RKS iter 98: -3353.33762787555315 -3.41368e-07 1.15118e-06 DIIS @DF-RKS iter 99: -3353.33763100061333 -3.12506e-06 9.14559e-08 DIIS @DF-RKS iter 100: -3353.33763097572273 2.48906e-08 1.39962e-07 DIIS @DF-RKS iter 101: -3353.33763129063800 -3.14915e-07 1.61312e-07 DIIS @DF-RKS iter 102: -3353.33763168380801 -3.93170e-07 1.94380e-07 DIIS @DF-RKS iter 103: -3353.33763359329714 -1.90949e-06 7.35865e-07 DIIS @DF-RKS iter 104: -3353.33763529219914 -1.69890e-06 1.58587e-06 DIIS @DF-RKS iter 105: -3353.33763061309264 4.67911e-06 1.81064e-07 DIIS @DF-RKS iter 106: -3353.33762870421242 1.90888e-06 5.58268e-07 DIIS @DF-RKS iter 107: -3353.33763360111971 -4.89691e-06 4.75046e-07 DIIS @DF-RKS iter 108: -3353.33763555830456 -1.95718e-06 2.05636e-06 DIIS @DF-RKS iter 109: -3353.33763569368466 -1.35380e-07 2.06731e-06 DIIS @DF-RKS iter 110: -3353.33763568682980 6.85486e-09 2.18981e-06 DIIS @DF-RKS iter 111: -3353.33763563524008 5.15897e-08 2.11354e-06 DIIS @DF-RKS iter 112: -3353.33763548134903 1.53891e-07 2.14554e-06 DIIS @DF-RKS iter 113: -3353.33762978284813 5.69850e-06 5.02154e-06 DIIS @DF-RKS iter 114: -3353.33750828993698 1.21493e-04 9.27415e-06 DIIS @DF-RKS iter 115: -3353.33763565686604 -1.27367e-04 1.41996e-06 DIIS @DF-RKS iter 116: -3353.33763410560186 1.55126e-06 3.79190e-06 DIIS @DF-RKS iter 117: -3353.33763578920616 -1.68360e-06 1.25775e-06 DIIS @DF-RKS iter 118: -3353.33763640505549 -6.15849e-07 1.96380e-06 DIIS @DF-RKS iter 119: -3353.33763634254774 6.25078e-08 1.88057e-06 DIIS @DF-RKS iter 120: -3353.33763611008499 2.32463e-07 1.80579e-06 DIIS @DF-RKS iter 121: -3353.33763499861789 1.11147e-06 1.53737e-06 DIIS @DF-RKS iter 122: -3353.33763171134797 3.28727e-06 1.55596e-06 DIIS @DF-RKS iter 123: -3353.33763267554878 -9.64201e-07 1.26242e-06 DIIS @DF-RKS iter 124: -3353.33763202166938 6.53879e-07 1.35014e-06 DIIS @DF-RKS iter 125: -3353.33762204132108 9.98035e-06 3.87295e-06 DIIS @DF-RKS iter 126: -3353.33762601645503 -3.97513e-06 2.94535e-06 DIIS @DF-RKS iter 127: -3353.33762953916403 -3.52271e-06 1.79902e-06 DIIS @DF-RKS iter 128: -3353.33762925328938 2.85875e-07 1.85035e-06 DIIS @DF-RKS iter 129: -3353.33762800398563 1.24930e-06 2.17750e-06 DIIS @DF-RKS iter 130: -3353.33762793360211 7.03835e-08 2.04012e-06 DIIS @DF-RKS iter 131: -3353.33762742634553 5.07257e-07 1.66918e-06 DIIS @DF-RKS iter 132: -3353.33762749830203 -7.19565e-08 1.02027e-06 DIIS @DF-RKS iter 133: -3353.33762740874135 8.95607e-08 1.07132e-06 DIIS @DF-RKS iter 134: -3353.33762776436015 -3.55619e-07 9.70765e-07 DIIS @DF-RKS iter 135: -3353.33763141917734 -3.65482e-06 5.80740e-08 DIIS @DF-RKS iter 136: -3353.33763191948037 -5.00303e-07 1.74116e-07 DIIS @DF-RKS iter 137: -3353.33763262888351 -7.09403e-07 2.76175e-07 DIIS @DF-RKS iter 138: -3353.33763323708172 -6.08198e-07 4.37117e-07 DIIS @DF-RKS iter 139: -3353.33763477466437 -1.53758e-06 9.57429e-07 DIIS @DF-RKS iter 140: -3353.33763431929219 4.55372e-07 1.00183e-06 DIIS @DF-RKS iter 141: -3353.33763429686041 2.24318e-08 1.03098e-06 DIIS @DF-RKS iter 142: -3353.33763414599343 1.50867e-07 9.61977e-07 DIIS @DF-RKS iter 143: -3353.33763281787833 1.32812e-06 1.14291e-06 DIIS @DF-RKS iter 144: -3353.33763171541977 1.10246e-06 1.33595e-06 DIIS @DF-RKS iter 145: -3353.33762374310254 7.97232e-06 2.88827e-06 DIIS @DF-RKS iter 146: -3353.33763103623369 -7.29313e-06 1.31977e-06 DIIS @DF-RKS iter 147: -3353.33763109282609 -5.65924e-08 1.09320e-06 DIIS @DF-RKS iter 148: -3353.33763105739899 3.54271e-08 1.07698e-06 DIIS @DF-RKS iter 149: -3353.33763083758186 2.19817e-07 2.00389e-07 DIIS @DF-RKS iter 150: -3353.33762963420213 1.20338e-06 9.02592e-07 DIIS @DF-RKS iter 151: -3353.33762908961808 5.44584e-07 1.00997e-06 DIIS @DF-RKS iter 152: -3353.33763078977609 -1.70016e-06 5.82978e-07 DIIS @DF-RKS iter 153: -3353.33763139523126 -6.05455e-07 4.89879e-07 DIIS @DF-RKS iter 154: -3353.33763318636284 -1.79113e-06 7.73944e-07 DIIS @DF-RKS iter 155: -3353.33763500100304 -1.81464e-06 1.50105e-06 DIIS @DF-RKS iter 156: -3353.33763269060000 2.31040e-06 6.64941e-07 DIIS @DF-RKS iter 157: -3353.33763259925217 9.13478e-08 8.49336e-07 DIIS @DF-RKS iter 158: -3353.33763279459617 -1.95344e-07 1.07309e-06 DIIS @DF-RKS iter 159: -3353.33763336947868 -5.74883e-07 1.64098e-06 DIIS @DF-RKS iter 160: -3353.33763309328288 2.76196e-07 1.61382e-06 DIIS @DF-RKS iter 161: -3353.33763291132573 1.81957e-07 1.53251e-06 DIIS @DF-RKS iter 162: -3353.33757706583947 5.58455e-05 4.36031e-06 DIIS @DF-RKS iter 163: -3353.33763281092979 -5.57451e-05 6.92169e-07 DIIS @DF-RKS iter 164: -3353.33763231105104 4.99879e-07 5.83171e-07 DIIS @DF-RKS iter 165: -3353.33763216710577 1.43945e-07 5.51648e-07 DIIS @DF-RKS iter 166: -3353.33763102220155 1.14490e-06 5.19688e-07 DIIS @DF-RKS iter 167: -3353.33763092261825 9.95833e-08 4.95522e-07 DIIS @DF-RKS iter 168: -3353.33763097195606 -4.93378e-08 3.79012e-07 DIIS @DF-RKS iter 169: -3353.33763017092451 8.01032e-07 4.91052e-07 DIIS @DF-RKS iter 170: -3353.33763125719861 -1.08627e-06 3.77064e-07 DIIS @DF-RKS iter 171: -3353.33763177139917 -5.14201e-07 3.98034e-07 DIIS @DF-RKS iter 172: -3353.33762887833427 2.89306e-06 7.14086e-07 DIIS @DF-RKS iter 173: -3353.33763114620888 -2.26787e-06 4.53201e-07 DIIS @DF-RKS iter 174: -3353.33763102101057 1.25198e-07 4.67653e-07 DIIS @DF-RKS iter 175: -3353.33763089221065 1.28800e-07 4.79105e-07 DIIS @DF-RKS iter 176: -3353.33762830463866 2.58757e-06 8.27240e-07 DIIS @DF-RKS iter 177: -3353.33762669565749 1.60898e-06 1.12113e-06 DIIS @DF-RKS iter 178: -3353.33762808513438 -1.38948e-06 8.96720e-07 DIIS @DF-RKS iter 179: -3353.33762779810331 2.87031e-07 9.48000e-07 DIIS @DF-RKS iter 180: -3353.33763087096850 -3.07287e-06 4.12269e-07 DIIS @DF-RKS iter 181: -3353.33762777338961 3.09758e-06 8.71892e-07 DIIS @DF-RKS iter 182: -3353.33763188174407 -4.10835e-06 2.59484e-07 DIIS @DF-RKS iter 183: -3353.33763320502067 -1.32328e-06 5.90282e-07 DIIS @DF-RKS iter 184: -3353.33763176096363 1.44406e-06 4.48677e-07 DIIS @DF-RKS iter 185: -3353.33763087180887 8.89155e-07 5.87907e-07 DIIS @DF-RKS iter 186: -3353.33763105043863 -1.78630e-07 5.73632e-07 DIIS @DF-RKS iter 187: -3353.33763091923856 1.31200e-07 6.18396e-07 DIIS @DF-RKS iter 188: -3353.33763083515396 8.40846e-08 6.27838e-07 DIIS @DF-RKS iter 189: -3353.33763086419731 -2.90433e-08 6.13154e-07 DIIS @DF-RKS iter 190: -3353.33763104233913 -1.78142e-07 8.19964e-07 DIIS @DF-RKS iter 191: -3353.33763111017061 -6.78315e-08 7.53927e-07 DIIS @DF-RKS iter 192: -3353.33763158979400 -4.79623e-07 7.34087e-07 DIIS @DF-RKS iter 193: -3353.33762735640175 4.23339e-06 1.60198e-06 DIIS @DF-RKS iter 194: -3353.33762897903080 -1.62263e-06 6.57092e-07 DIIS @DF-RKS iter 195: -3353.33763130777834 -2.32875e-06 2.82566e-07 DIIS @DF-RKS iter 196: -3353.33763156728128 -2.59503e-07 2.75476e-07 DIIS @DF-RKS iter 197: -3353.33763266305823 -1.09578e-06 4.50587e-07 DIIS @DF-RKS iter 198: -3353.33763188309513 7.79963e-07 3.30739e-07 DIIS @DF-RKS iter 199: -3353.33763149664765 3.86447e-07 4.52036e-07 DIIS @DF-RKS iter 200: -3353.33763100251326 4.94134e-07 5.42198e-07 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176142} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.1 | | openff.toolkit | 0.14.5 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2023.09.2 |
openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-08-03 12:05 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 123 184 0 11 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 11479 33 638 120 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 77 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175784, 137175785, 137175786, 137175790, 137175793, 137175795, 137175797, 137175799, 137175804, 137175826, 137175829, 137175830, 137175836, 137175838, 137175839, 137175917, 137175927, 137175931, 137175933, 137175954, 137175961, 137175962, 137175963, 137175971, 137175973, 137175974, 137175975, 137175977, 137175978, 137175980, 137175994, 137176012, 137176013, 137176020, 137176031, 137176033, 137176034, 137176041, 137176042, 137176043, 137176051, 137176052, 137176054, 137176055, 137176061, 137176072, 137176078, 137176091, 137176092, 137176093, 137176095, 137176096, 137176097, 137176098, 137176107, 137176109, 137176110, 137176127, 137176128, 137176130, 137176132, 137176141, 137176145, 137176156, 137176157, 137176158, 137176166, 137176167, 137176168, 137176169, 137176172, 137176173, 137176174, 137176175, 137176176, 137176178, 137176179} ------------------------------------- ------------------------------------- count : 32 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175794, 137175796, 137175800, 137175805, 137175820, 137175821, 137175919, 137175920, 137175926, 137175929, 137175934, 137175935, 137175937, 137175938, 137175940, 137175952, 137175953, 137175991, 137175992, 137175995, 137176032, 137176045, 137176063, 137176073, 137176075, 137176076, 137176077, 137176079, 137176108, 137176129, 137532143, 137532144} ------------------------------------- ------------------------------------- count : 8 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175215, 137175226, 137175242, 137190303, 137230744, 137395301, 137532142, 137539280} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Friday, 02 August 2024 02:34AM Process ID: 511 Host: openff-qca-qm-lw-standard-7cb547f4c-bs6l2 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [6.640808599105957, 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-2.568506475033603, 1.113672410685344, 5.01501691507889, -0.2683232506141991, -3.443258649642627, 4.040409606276117, -0.03262707058150612, -5.044899872249311, -4.810599080247066, 6.781632318363193], 'id': 122268025, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]', 'molecular_formula': 'C27H33N9O15P2', 'molecule_hash': '39ded279fe8d0148987658205a2d53ee395c92b3'}, 'molecular_charge': -2.0, 'molecular_multiplicity': 1, 'name': 'C27H33N9O15P2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'O', 'C', 'H', 'O', 'C', 'H', 'O', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'O', 'C', 'N', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpgtbo6r3p_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-standard-7cb547f4c-bs6l2 *** at Fri Aug 2 02:34:01 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 37, 46, 49, 52 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 30, 33, 36, 38-45, 47-48, 51, 53 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 18, 28, 31, 34, 59, 61-86 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 21, 23, 25, 29, 32, 35, 50, 54-58, 60 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -2, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 6.640808599106 0.302255164689 -18.808028603124 14.003074004430 C 6.097674073418 1.298271177831 -16.488114878401 12.000000000000 N 8.001978682732 2.177204227650 -15.042222816337 14.003074004430 C 7.414492514544 3.067899895861 -12.728317262505 12.000000000000 N 5.151001261491 3.245931168152 -11.619506216528 14.003074004430 C 3.287611612663 2.380150777780 -13.119048683026 12.000000000000 C 3.609344022579 1.378101251596 -15.553633334321 12.000000000000 N 1.317705107164 0.621105108524 -16.568921562625 14.003074004430 C -0.349222612370 1.148006019237 -14.789797420130 12.000000000000 N 0.730906828790 2.235242632401 -12.655911478541 14.003074004430 C -0.602527056646 3.053896752983 -10.381814660973 12.000000000000 H 0.814351089723 3.155787416975 -8.871210652038 1.007825032230 C -1.880906499150 5.659095793130 -10.620644186325 12.000000000000 O -0.138249000345 7.583384365157 -9.844051236830 15.994914619570 H -2.524855297846 5.969089554082 -12.558401531718 1.007825032230 C -4.164894325750 5.366155664171 -8.852358281848 12.000000000000 O -3.420244339693 5.794827787232 -6.279570385821 15.994914619570 H -5.725987712259 6.634270238301 -9.337422322580 1.007825032230 C -4.888665375086 2.618269333893 -9.323382222372 12.000000000000 C -6.747087124054 2.343957000075 -11.487914138490 12.000000000000 O -7.232974700748 -0.235915602523 -11.863244538792 15.994914619570 P -9.714288749328 -0.772005416586 -13.864072706042 30.973761998420 O -11.920251603152 0.286623086239 -11.896355952620 15.994914619570 P -14.606361679033 1.895569209894 -12.192113025871 30.973761998420 O -15.274479632706 1.911822362580 -9.032811213594 15.994914619570 C -14.470993922288 4.000987839357 -7.568515524905 12.000000000000 C -13.837296080699 2.941761034539 -4.940162637730 12.000000000000 H -13.689301928322 4.509112667654 -3.571964086177 1.007825032230 O -15.811769683806 1.347109869401 -4.091942914268 15.994914619570 C -11.241301459388 1.622857270782 -5.103299909347 12.000000000000 H -11.278907285469 0.344563582477 -6.729964406559 1.007825032230 O -9.357246615148 3.512062533557 -5.708674966350 15.994914619570 C -10.219768928928 0.270836520054 -2.730939569927 12.000000000000 H -9.716124514896 1.786615907061 -1.377279126260 1.007825032230 O -11.947853782966 -1.429107120665 -1.623803847259 15.994914619570 C -7.714668709622 -1.107413173569 -3.458323020076 12.000000000000 N -5.602058779193 -0.530859677920 -1.748532611251 14.003074004430 C -3.477289888816 0.998733706800 -2.709237669577 12.000000000000 C -1.661616129427 -0.588920876501 -4.222322023938 12.000000000000 C 0.774990650054 0.069393060078 -4.507503626282 12.000000000000 C 2.523591117736 -1.416139587195 -6.198774083223 12.000000000000 C 1.753638481808 2.330910588681 -3.167045624486 12.000000000000 C 4.349207221659 3.304525699969 -3.830615593074 12.000000000000 C 0.347196131634 3.461232808674 -1.372228404082 12.000000000000 C -2.202648235771 2.462058590642 -0.560323924169 12.000000000000 N -1.823902163252 1.010920301009 1.782181958248 14.003074004430 C -3.323985736622 -0.829327695366 2.198548248961 12.000000000000 C -3.020010431918 -2.318103251900 4.618253256485 12.000000000000 N -5.072754389984 -3.827423545811 5.134016743890 14.003074004430 O -1.177390768764 -2.190787106674 6.005267326243 15.994914619570 C -5.540774432334 -1.502651874243 0.570462071937 12.000000000000 N -7.449138004911 -2.901939606766 1.376857055140 14.003074004430 C -7.329596529593 -4.064744782246 3.690598698822 12.000000000000 O -9.038740459346 -5.347941185702 4.582816420713 15.994914619570 O -16.606945453042 0.299288356371 -13.383944008604 15.994914619570 O -14.067969925413 4.601508492250 -12.867931392921 15.994914619570 O -9.859700089384 -3.583252553519 -14.102128170427 15.994914619570 O -9.342011124153 1.000541685198 -16.051618774216 15.994914619570 H -5.672472396931 1.766849485925 -7.640221275141 1.007825032230 O -2.508232447979 1.313081670433 -9.858419654562 15.994914619570 H 8.381546622604 0.632679646407 -19.516216320030 1.007825032230 H 5.187166071436 -0.054040247083 -19.995228650267 1.007825032230 H 9.012487740617 3.735960150068 -11.616205262394 1.007825032230 H -2.356239353410 0.736873761332 -14.867814935793 1.007825032230 H -0.604596421326 9.144756320060 -10.677346216208 1.007825032230 H -1.871752401895 6.790062906229 -6.344204087988 1.007825032230 H -5.996008046599 3.217637501839 -13.225248229393 1.007825032230 H -8.479798195022 3.368796423119 -10.991001499861 1.007825032230 H -15.987165121338 5.413009668136 -7.432906028536 1.007825032230 H -12.809997625473 4.911352152768 -8.386411939108 1.007825032230 H -16.345112847166 0.461714536183 -5.626895616788 1.007825032230 H -9.437406565437 4.820938059235 -4.423496985242 1.007825032230 H -10.996107010822 -2.345136878973 -0.334657056233 1.007825032230 H -8.072977529776 -3.140720120956 -3.466212509634 1.007825032230 H -7.102259649756 -0.564246216677 -5.341787629494 1.007825032230 H -4.286112558730 2.433472996458 -3.961419307689 1.007825032230 H -2.442245456964 -2.199623948079 -5.226997920923 1.007825032230 H 3.254248296216 -0.256220374279 -7.749873814404 1.007825032230 H 1.542118874995 -3.035188375305 -7.018283616885 1.007825032230 H 4.176292658098 -2.109675704343 -5.156827720054 1.007825032230 H 4.436470222786 3.971687781990 -5.790428319262 1.007825032230 H 5.765573132617 1.802209012061 -3.665962089576 1.007825032230 H 4.901999742540 4.845669604160 -2.568506475034 1.007825032230 H 1.113672410685 5.015016915079 -0.268323250614 1.007825032230 H -3.443258649643 4.040409606276 -0.032627070582 1.007825032230 H -5.044899872249 -4.810599080247 6.781632318363 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00141 B = 0.00061 C = 0.00045 [cm^-1] Rotational constants: A = 42.23800 B = 18.27457 C = 13.62368 [MHz] Nuclear repulsion = 8515.921958827362687 Charge = -2 Multiplicity = 1 Electrons = 410 Nalpha = 205 Nbeta = 205 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 388 Number of basis functions: 816 Number of Cartesian functions: 869 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1720374 Total Blocks = 11629 Max Points = 256 Max Functions = 470 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 37, 46, 49, 52 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 30, 33, 36, 38-45, 47-48, 51, 53 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 18, 28, 31, 34, 59, 61-86 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 21, 23, 25, 29, 32, 35, 50, 54-58, 60 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1549 Number of basis functions: 4723 Number of Cartesian functions: 5605 Spherical Harmonics?: true Max angular momentum: 4 Cached 3.3% of DFT collocation blocks in 0.435 [GiB]. Minimum eigenvalue in the overlap matrix is 5.1914992717E-04. Reciprocal condition number of the overlap matrix is 6.8869974561E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 816 816 ------------------------- Total 816 816 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3352.76169521623387 -3.35276e+03 0.00000e+00 @DF-RKS iter 1: -3350.02764245026219 2.73405e+00 3.20148e-03 ADIIS/DIIS @DF-RKS iter 2: -3335.29891608472053 1.47287e+01 5.58042e-03 ADIIS/DIIS @DF-RKS iter 3: -3302.60070826351921 3.26982e+01 6.99443e-03 ADIIS/DIIS @DF-RKS iter 4: -3352.67445687396184 -5.00737e+01 1.45314e-03 ADIIS/DIIS @DF-RKS iter 5: -3353.18435505654816 -5.09898e-01 6.29408e-04 ADIIS/DIIS @DF-RKS iter 6: -3353.27787580955510 -9.35208e-02 3.76863e-04 ADIIS/DIIS @DF-RKS iter 7: -3353.30912223961013 -3.12464e-02 2.59901e-04 ADIIS/DIIS @DF-RKS iter 8: -3353.32891995020964 -1.97977e-02 1.54275e-04 ADIIS/DIIS @DF-RKS iter 9: -3353.33663725097813 -7.71730e-03 5.48317e-05 DIIS @DF-RKS iter 10: -3353.33753524693338 -8.97996e-04 1.78135e-05 DIIS @DF-RKS iter 11: -3353.33761391082999 -7.86639e-05 8.25764e-06 DIIS @DF-RKS iter 12: -3353.33763198255019 -1.80717e-05 2.90635e-06 DIIS @DF-RKS iter 13: -3353.33763485950658 -2.87696e-06 1.20501e-06 DIIS @DF-RKS iter 14: -3353.33763555295263 -6.93446e-07 3.97905e-07 DIIS @DF-RKS iter 15: -3353.33763596925291 -4.16300e-07 2.06816e-07 DIIS @DF-RKS iter 16: -3353.33763636101594 -3.91763e-07 1.32347e-07 DIIS @DF-RKS iter 17: -3353.33763675436239 -3.93346e-07 1.36482e-07 DIIS @DF-RKS iter 18: -3353.33763762849094 -8.74129e-07 1.66114e-07 DIIS @DF-RKS iter 19: -3353.33763732574607 3.02745e-07 1.34740e-07 DIIS @DF-RKS iter 20: -3353.33763752124923 -1.95503e-07 1.53394e-07 DIIS @DF-RKS iter 21: -3353.33763726749612 2.53753e-07 1.44851e-07 DIIS @DF-RKS iter 22: -3353.33763732785292 -6.03568e-08 1.52142e-07 DIIS @DF-RKS iter 23: -3353.33763744759381 -1.19741e-07 1.60332e-07 DIIS @DF-RKS iter 24: -3353.33763675732007 6.90274e-07 1.53964e-07 DIIS @DF-RKS iter 25: -3353.33763586323130 8.94089e-07 1.82957e-07 DIIS @DF-RKS iter 26: -3353.33763635228752 -4.89056e-07 1.66846e-07 DIIS @DF-RKS iter 27: -3353.33763803005104 -1.67776e-06 2.21146e-07 DIIS @DF-RKS iter 28: -3353.33763820265085 -1.72600e-07 2.34765e-07 DIIS @DF-RKS iter 29: -3353.33763343799637 4.76465e-06 6.22329e-07 DIIS @DF-RKS iter 30: -3353.33763535406206 -1.91607e-06 3.14338e-07 DIIS @DF-RKS iter 31: -3353.33763793056642 -2.57650e-06 3.70357e-07 DIIS @DF-RKS iter 32: -3353.33763780805566 1.22511e-07 3.65035e-07 DIIS @DF-RKS iter 33: -3353.33763684928817 9.58767e-07 2.99081e-07 DIIS @DF-RKS iter 34: -3353.33763534021182 1.50908e-06 3.22317e-07 DIIS @DF-RKS iter 35: -3353.33651903328700 1.11631e-03 3.82999e-05 DIIS @DF-RKS iter 36: -3353.33760921169596 -1.09018e-03 5.90620e-06 DIIS @DF-RKS iter 37: -3353.33761337302167 -4.16133e-06 5.34150e-06 DIIS @DF-RKS iter 38: -3353.33758132893672 3.20441e-05 8.59789e-06 DIIS @DF-RKS iter 39: -3353.33758395152336 -2.62259e-06 8.45410e-06 DIIS @DF-RKS iter 40: -3353.33758250124993 1.45027e-06 8.55024e-06 DIIS @DF-RKS iter 41: -3353.33760529023675 -2.27890e-05 6.40159e-06 DIIS @DF-RKS iter 42: -3353.33763410037272 -2.88101e-05 1.06659e-06 DIIS @DF-RKS iter 43: -3353.33763478558603 -6.85213e-07 1.47335e-06 DIIS @DF-RKS iter 44: -3353.33763370959468 1.07599e-06 5.15734e-07 DIIS @DF-RKS iter 45: -3353.33763170196153 2.00763e-06 1.02276e-06 DIIS @DF-RKS iter 46: -3353.33763047604998 1.22591e-06 9.83406e-07 DIIS @DF-RKS iter 47: -3353.33763002760725 4.48443e-07 1.01323e-06 DIIS @DF-RKS iter 48: -3353.33762840727604 1.62033e-06 1.22228e-06 DIIS @DF-RKS iter 49: -3353.33762796229576 4.44980e-07 1.30358e-06 DIIS @DF-RKS iter 50: -3353.33762969682448 -1.73453e-06 9.62836e-07 DIIS @DF-RKS iter 51: -3353.33763144360091 -1.74678e-06 7.14888e-07 DIIS @DF-RKS iter 52: -3353.33763183571682 -3.92116e-07 7.58522e-07 DIIS @DF-RKS iter 53: -3353.33763130250236 5.33214e-07 7.92329e-07 DIIS @DF-RKS iter 54: -3353.33763209982544 -7.97323e-07 3.79295e-07 DIIS @DF-RKS iter 55: -3353.33763192851484 1.71311e-07 3.08544e-07 DIIS @DF-RKS iter 56: -3353.33763188351304 4.50018e-08 3.16465e-07 DIIS @DF-RKS iter 57: -3353.33763192672950 -4.32165e-08 3.10004e-07 DIIS @DF-RKS iter 58: -3353.33763213850625 -2.11777e-07 3.16042e-07 DIIS @DF-RKS iter 59: -3353.33763231096964 -1.72463e-07 3.30923e-07 DIIS @DF-RKS iter 60: -3353.33763305639013 -7.45420e-07 4.19729e-07 DIIS @DF-RKS iter 61: -3353.33763097658129 2.07981e-06 1.23644e-07 DIIS @DF-RKS iter 62: -3353.33762152023564 9.45635e-06 1.97829e-06 DIIS @DF-RKS iter 63: -3353.33763231287639 -1.07926e-05 2.76205e-07 DIIS @DF-RKS iter 64: -3353.33763261903914 -3.06163e-07 3.00821e-07 DIIS @DF-RKS iter 65: -3353.33763073134332 1.88770e-06 4.49857e-07 DIIS @DF-RKS iter 66: -3353.33763177956735 -1.04822e-06 2.77577e-07 DIIS @DF-RKS iter 67: -3353.33762959943988 2.18013e-06 7.21537e-07 DIIS @DF-RKS iter 68: -3353.33763188292687 -2.28349e-06 2.83095e-07 DIIS @DF-RKS iter 69: -3353.33763010132589 1.78160e-06 5.87075e-07 DIIS @DF-RKS iter 70: -3353.33762696221720 3.13911e-06 1.26798e-06 DIIS @DF-RKS iter 71: -3353.33763011793053 -3.15571e-06 5.65968e-07 DIIS @DF-RKS iter 72: -3353.33763109703341 -9.79103e-07 3.59591e-07 DIIS @DF-RKS iter 73: -3353.33763110018981 -3.15640e-09 3.65973e-07 DIIS @DF-RKS iter 74: -3353.33763125511859 -1.54929e-07 3.38658e-07 DIIS @DF-RKS iter 75: -3353.33763215644876 -9.01330e-07 2.62391e-07 DIIS @DF-RKS iter 76: -3353.33763187521026 2.81238e-07 2.61467e-07 DIIS @DF-RKS iter 77: -3353.33763201545480 -1.40245e-07 2.55921e-07 DIIS @DF-RKS iter 78: -3353.33763164950687 3.65948e-07 2.71279e-07 DIIS @DF-RKS iter 79: -3353.33763126179565 3.87711e-07 3.15504e-07 DIIS @DF-RKS iter 80: -3353.33763068323378 5.78562e-07 4.32641e-07 DIIS @DF-RKS iter 81: -3353.33763059685634 8.63774e-08 4.81723e-07 DIIS @DF-RKS iter 82: -3353.33763264632125 -2.04946e-06 3.15857e-07 DIIS @DF-RKS iter 83: -3353.33763002837713 2.61794e-06 6.63635e-07 DIIS @DF-RKS iter 84: -3353.33763086939143 -8.41014e-07 4.43366e-07 DIIS @DF-RKS iter 85: -3353.33763100311808 -1.33727e-07 3.53898e-07 DIIS @DF-RKS iter 86: -3353.33763372497378 -2.72186e-06 4.80942e-07 DIIS @DF-RKS iter 87: -3353.33763620837362 -2.48340e-06 2.69474e-06 DIIS @DF-RKS iter 88: -3353.33763613156361 7.68100e-08 1.58761e-06 DIIS @DF-RKS iter 89: -3353.33763271576117 3.41580e-06 2.59170e-07 DIIS @DF-RKS iter 90: -3353.33762905834601 3.65742e-06 7.90556e-07 DIIS @DF-RKS iter 91: -3353.33762584514488 3.21320e-06 1.44590e-06 DIIS @DF-RKS iter 92: -3353.33761992568998 5.91945e-06 2.31939e-06 DIIS @DF-RKS iter 93: -3353.33762552060989 -5.59492e-06 1.50388e-06 DIIS @DF-RKS iter 94: -3353.33762905936783 -3.53876e-06 8.19699e-07 DIIS @DF-RKS iter 95: -3353.33762832473121 7.34637e-07 9.95791e-07 DIIS @DF-RKS iter 96: -3353.33762798378484 3.40946e-07 1.08326e-06 DIIS @DF-RKS iter 97: -3353.33762753418523 4.49600e-07 1.20410e-06 DIIS @DF-RKS iter 98: -3353.33762787555315 -3.41368e-07 1.15118e-06 DIIS @DF-RKS iter 99: -3353.33763100061333 -3.12506e-06 9.14559e-08 DIIS @DF-RKS iter 100: -3353.33763097572273 2.48906e-08 1.39962e-07 DIIS @DF-RKS iter 101: -3353.33763129063800 -3.14915e-07 1.61312e-07 DIIS @DF-RKS iter 102: -3353.33763168380801 -3.93170e-07 1.94380e-07 DIIS @DF-RKS iter 103: -3353.33763359329714 -1.90949e-06 7.35865e-07 DIIS @DF-RKS iter 104: -3353.33763529219914 -1.69890e-06 1.58587e-06 DIIS @DF-RKS iter 105: -3353.33763061309264 4.67911e-06 1.81064e-07 DIIS @DF-RKS iter 106: -3353.33762870421242 1.90888e-06 5.58268e-07 DIIS @DF-RKS iter 107: -3353.33763360111971 -4.89691e-06 4.75046e-07 DIIS @DF-RKS iter 108: -3353.33763555830456 -1.95718e-06 2.05636e-06 DIIS @DF-RKS iter 109: -3353.33763569368466 -1.35380e-07 2.06731e-06 DIIS @DF-RKS iter 110: -3353.33763568682980 6.85486e-09 2.18981e-06 DIIS @DF-RKS iter 111: -3353.33763563524008 5.15897e-08 2.11354e-06 DIIS @DF-RKS iter 112: -3353.33763548134903 1.53891e-07 2.14554e-06 DIIS @DF-RKS iter 113: -3353.33762978284813 5.69850e-06 5.02154e-06 DIIS @DF-RKS iter 114: -3353.33750828993698 1.21493e-04 9.27415e-06 DIIS @DF-RKS iter 115: -3353.33763565686604 -1.27367e-04 1.41996e-06 DIIS @DF-RKS iter 116: -3353.33763410560186 1.55126e-06 3.79190e-06 DIIS @DF-RKS iter 117: -3353.33763578920616 -1.68360e-06 1.25775e-06 DIIS @DF-RKS iter 118: -3353.33763640505549 -6.15849e-07 1.96380e-06 DIIS @DF-RKS iter 119: -3353.33763634254774 6.25078e-08 1.88057e-06 DIIS @DF-RKS iter 120: -3353.33763611008499 2.32463e-07 1.80579e-06 DIIS @DF-RKS iter 121: -3353.33763499861789 1.11147e-06 1.53737e-06 DIIS @DF-RKS iter 122: -3353.33763171134797 3.28727e-06 1.55596e-06 DIIS @DF-RKS iter 123: -3353.33763267554878 -9.64201e-07 1.26242e-06 DIIS @DF-RKS iter 124: -3353.33763202166938 6.53879e-07 1.35014e-06 DIIS @DF-RKS iter 125: -3353.33762204132108 9.98035e-06 3.87295e-06 DIIS @DF-RKS iter 126: -3353.33762601645503 -3.97513e-06 2.94535e-06 DIIS @DF-RKS iter 127: -3353.33762953916403 -3.52271e-06 1.79902e-06 DIIS @DF-RKS iter 128: -3353.33762925328938 2.85875e-07 1.85035e-06 DIIS @DF-RKS iter 129: -3353.33762800398563 1.24930e-06 2.17750e-06 DIIS @DF-RKS iter 130: -3353.33762793360211 7.03835e-08 2.04012e-06 DIIS @DF-RKS iter 131: -3353.33762742634553 5.07257e-07 1.66918e-06 DIIS @DF-RKS iter 132: -3353.33762749830203 -7.19565e-08 1.02027e-06 DIIS @DF-RKS iter 133: -3353.33762740874135 8.95607e-08 1.07132e-06 DIIS @DF-RKS iter 134: -3353.33762776436015 -3.55619e-07 9.70765e-07 DIIS @DF-RKS iter 135: -3353.33763141917734 -3.65482e-06 5.80740e-08 DIIS @DF-RKS iter 136: -3353.33763191948037 -5.00303e-07 1.74116e-07 DIIS @DF-RKS iter 137: -3353.33763262888351 -7.09403e-07 2.76175e-07 DIIS @DF-RKS iter 138: -3353.33763323708172 -6.08198e-07 4.37117e-07 DIIS @DF-RKS iter 139: -3353.33763477466437 -1.53758e-06 9.57429e-07 DIIS @DF-RKS iter 140: -3353.33763431929219 4.55372e-07 1.00183e-06 DIIS @DF-RKS iter 141: -3353.33763429686041 2.24318e-08 1.03098e-06 DIIS @DF-RKS iter 142: -3353.33763414599343 1.50867e-07 9.61977e-07 DIIS @DF-RKS iter 143: -3353.33763281787833 1.32812e-06 1.14291e-06 DIIS @DF-RKS iter 144: -3353.33763171541977 1.10246e-06 1.33595e-06 DIIS @DF-RKS iter 145: -3353.33762374310254 7.97232e-06 2.88827e-06 DIIS @DF-RKS iter 146: -3353.33763103623369 -7.29313e-06 1.31977e-06 DIIS @DF-RKS iter 147: -3353.33763109282609 -5.65924e-08 1.09320e-06 DIIS @DF-RKS iter 148: -3353.33763105739899 3.54271e-08 1.07698e-06 DIIS @DF-RKS iter 149: -3353.33763083758186 2.19817e-07 2.00389e-07 DIIS @DF-RKS iter 150: -3353.33762963420213 1.20338e-06 9.02592e-07 DIIS @DF-RKS iter 151: -3353.33762908961808 5.44584e-07 1.00997e-06 DIIS @DF-RKS iter 152: -3353.33763078977609 -1.70016e-06 5.82978e-07 DIIS @DF-RKS iter 153: -3353.33763139523126 -6.05455e-07 4.89879e-07 DIIS @DF-RKS iter 154: -3353.33763318636284 -1.79113e-06 7.73944e-07 DIIS @DF-RKS iter 155: -3353.33763500100304 -1.81464e-06 1.50105e-06 DIIS @DF-RKS iter 156: -3353.33763269060000 2.31040e-06 6.64941e-07 DIIS @DF-RKS iter 157: -3353.33763259925217 9.13478e-08 8.49336e-07 DIIS @DF-RKS iter 158: -3353.33763279459617 -1.95344e-07 1.07309e-06 DIIS @DF-RKS iter 159: -3353.33763336947868 -5.74883e-07 1.64098e-06 DIIS @DF-RKS iter 160: -3353.33763309328288 2.76196e-07 1.61382e-06 DIIS @DF-RKS iter 161: -3353.33763291132573 1.81957e-07 1.53251e-06 DIIS @DF-RKS iter 162: -3353.33757706583947 5.58455e-05 4.36031e-06 DIIS @DF-RKS iter 163: -3353.33763281092979 -5.57451e-05 6.92169e-07 DIIS @DF-RKS iter 164: -3353.33763231105104 4.99879e-07 5.83171e-07 DIIS @DF-RKS iter 165: -3353.33763216710577 1.43945e-07 5.51648e-07 DIIS @DF-RKS iter 166: -3353.33763102220155 1.14490e-06 5.19688e-07 DIIS @DF-RKS iter 167: -3353.33763092261825 9.95833e-08 4.95522e-07 DIIS @DF-RKS iter 168: -3353.33763097195606 -4.93378e-08 3.79012e-07 DIIS @DF-RKS iter 169: -3353.33763017092451 8.01032e-07 4.91052e-07 DIIS @DF-RKS iter 170: -3353.33763125719861 -1.08627e-06 3.77064e-07 DIIS @DF-RKS iter 171: -3353.33763177139917 -5.14201e-07 3.98034e-07 DIIS @DF-RKS iter 172: -3353.33762887833427 2.89306e-06 7.14086e-07 DIIS @DF-RKS iter 173: -3353.33763114620888 -2.26787e-06 4.53201e-07 DIIS @DF-RKS iter 174: -3353.33763102101057 1.25198e-07 4.67653e-07 DIIS @DF-RKS iter 175: -3353.33763089221065 1.28800e-07 4.79105e-07 DIIS @DF-RKS iter 176: -3353.33762830463866 2.58757e-06 8.27240e-07 DIIS @DF-RKS iter 177: -3353.33762669565749 1.60898e-06 1.12113e-06 DIIS @DF-RKS iter 178: -3353.33762808513438 -1.38948e-06 8.96720e-07 DIIS @DF-RKS iter 179: -3353.33762779810331 2.87031e-07 9.48000e-07 DIIS @DF-RKS iter 180: -3353.33763087096850 -3.07287e-06 4.12269e-07 DIIS @DF-RKS iter 181: -3353.33762777338961 3.09758e-06 8.71892e-07 DIIS @DF-RKS iter 182: -3353.33763188174407 -4.10835e-06 2.59484e-07 DIIS @DF-RKS iter 183: -3353.33763320502067 -1.32328e-06 5.90282e-07 DIIS @DF-RKS iter 184: -3353.33763176096363 1.44406e-06 4.48677e-07 DIIS @DF-RKS iter 185: -3353.33763087180887 8.89155e-07 5.87907e-07 DIIS @DF-RKS iter 186: -3353.33763105043863 -1.78630e-07 5.73632e-07 DIIS @DF-RKS iter 187: -3353.33763091923856 1.31200e-07 6.18396e-07 DIIS @DF-RKS iter 188: -3353.33763083515396 8.40846e-08 6.27838e-07 DIIS @DF-RKS iter 189: -3353.33763086419731 -2.90433e-08 6.13154e-07 DIIS @DF-RKS iter 190: -3353.33763104233913 -1.78142e-07 8.19964e-07 DIIS @DF-RKS iter 191: -3353.33763111017061 -6.78315e-08 7.53927e-07 DIIS @DF-RKS iter 192: -3353.33763158979400 -4.79623e-07 7.34087e-07 DIIS @DF-RKS iter 193: -3353.33762735640175 4.23339e-06 1.60198e-06 DIIS @DF-RKS iter 194: -3353.33762897903080 -1.62263e-06 6.57092e-07 DIIS @DF-RKS iter 195: -3353.33763130777834 -2.32875e-06 2.82566e-07 DIIS @DF-RKS iter 196: -3353.33763156728128 -2.59503e-07 2.75476e-07 DIIS @DF-RKS iter 197: -3353.33763266305823 -1.09578e-06 4.50587e-07 DIIS @DF-RKS iter 198: -3353.33763188309513 7.79963e-07 3.30739e-07 DIIS @DF-RKS iter 199: -3353.33763149664765 3.86447e-07 4.52036e-07 DIIS @DF-RKS iter 200: -3353.33763100251326 4.94134e-07 5.42198e-07 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176142} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce self.checkStructure() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure raise LinearTorsionError("A constrained torsion has three consecutive atoms\n" geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms forming a nearly linear angle, making the torsion angle poorly defined. > Atoms Angle > 10-11-12 177.41 ids : {137174839} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137174700} ------------------------------------- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.1 | | openff.toolkit | 0.14.5 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2023.09.2 |
openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-08-04 12:06 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 127 182 0 9 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 11656 48 635 113 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 75 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175784, 137175785, 137175786, 137175790, 137175793, 137175795, 137175804, 137175826, 137175829, 137175830, 137175836, 137175838, 137175839, 137175917, 137175927, 137175931, 137175933, 137175954, 137175961, 137175962, 137175963, 137175971, 137175973, 137175974, 137175975, 137175977, 137175978, 137175980, 137175994, 137176012, 137176013, 137176020, 137176031, 137176033, 137176034, 137176041, 137176042, 137176043, 137176051, 137176052, 137176054, 137176055, 137176061, 137176072, 137176078, 137176091, 137176092, 137176093, 137176095, 137176096, 137176097, 137176098, 137176107, 137176109, 137176110, 137176127, 137176128, 137176130, 137176132, 137176141, 137176145, 137176156, 137176157, 137176158, 137176166, 137176167, 137176168, 137176169, 137176172, 137176173, 137176174, 137176175, 137176176, 137176178, 137176179} ------------------------------------- ------------------------------------- count : 28 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175794, 137175805, 137175820, 137175821, 137175919, 137175920, 137175926, 137175929, 137175934, 137175935, 137175937, 137175938, 137175940, 137175952, 137175953, 137175991, 137175992, 137175995, 137176032, 137176045, 137176063, 137176073, 137176075, 137176076, 137176077, 137176079, 137176108, 137176129} ------------------------------------- ------------------------------------- count : 7 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175236, 137175208, 137539280, 137175249, 137230744, 137175291, 137190303} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Friday, 02 August 2024 02:34AM Process ID: 511 Host: openff-qca-qm-lw-standard-7cb547f4c-bs6l2 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [6.640808599105957, 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-2.568506475033603, 1.113672410685344, 5.01501691507889, -0.2683232506141991, -3.443258649642627, 4.040409606276117, -0.03262707058150612, -5.044899872249311, -4.810599080247066, 6.781632318363193], 'id': 122268025, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]', 'molecular_formula': 'C27H33N9O15P2', 'molecule_hash': '39ded279fe8d0148987658205a2d53ee395c92b3'}, 'molecular_charge': -2.0, 'molecular_multiplicity': 1, 'name': 'C27H33N9O15P2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'O', 'C', 'H', 'O', 'C', 'H', 'O', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'O', 'C', 'N', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpgtbo6r3p_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-standard-7cb547f4c-bs6l2 *** at Fri Aug 2 02:34:01 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 37, 46, 49, 52 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 30, 33, 36, 38-45, 47-48, 51, 53 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 18, 28, 31, 34, 59, 61-86 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 21, 23, 25, 29, 32, 35, 50, 54-58, 60 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -2, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 6.640808599106 0.302255164689 -18.808028603124 14.003074004430 C 6.097674073418 1.298271177831 -16.488114878401 12.000000000000 N 8.001978682732 2.177204227650 -15.042222816337 14.003074004430 C 7.414492514544 3.067899895861 -12.728317262505 12.000000000000 N 5.151001261491 3.245931168152 -11.619506216528 14.003074004430 C 3.287611612663 2.380150777780 -13.119048683026 12.000000000000 C 3.609344022579 1.378101251596 -15.553633334321 12.000000000000 N 1.317705107164 0.621105108524 -16.568921562625 14.003074004430 C -0.349222612370 1.148006019237 -14.789797420130 12.000000000000 N 0.730906828790 2.235242632401 -12.655911478541 14.003074004430 C -0.602527056646 3.053896752983 -10.381814660973 12.000000000000 H 0.814351089723 3.155787416975 -8.871210652038 1.007825032230 C -1.880906499150 5.659095793130 -10.620644186325 12.000000000000 O -0.138249000345 7.583384365157 -9.844051236830 15.994914619570 H -2.524855297846 5.969089554082 -12.558401531718 1.007825032230 C -4.164894325750 5.366155664171 -8.852358281848 12.000000000000 O -3.420244339693 5.794827787232 -6.279570385821 15.994914619570 H -5.725987712259 6.634270238301 -9.337422322580 1.007825032230 C -4.888665375086 2.618269333893 -9.323382222372 12.000000000000 C -6.747087124054 2.343957000075 -11.487914138490 12.000000000000 O -7.232974700748 -0.235915602523 -11.863244538792 15.994914619570 P -9.714288749328 -0.772005416586 -13.864072706042 30.973761998420 O -11.920251603152 0.286623086239 -11.896355952620 15.994914619570 P -14.606361679033 1.895569209894 -12.192113025871 30.973761998420 O -15.274479632706 1.911822362580 -9.032811213594 15.994914619570 C -14.470993922288 4.000987839357 -7.568515524905 12.000000000000 C -13.837296080699 2.941761034539 -4.940162637730 12.000000000000 H -13.689301928322 4.509112667654 -3.571964086177 1.007825032230 O -15.811769683806 1.347109869401 -4.091942914268 15.994914619570 C -11.241301459388 1.622857270782 -5.103299909347 12.000000000000 H -11.278907285469 0.344563582477 -6.729964406559 1.007825032230 O -9.357246615148 3.512062533557 -5.708674966350 15.994914619570 C -10.219768928928 0.270836520054 -2.730939569927 12.000000000000 H -9.716124514896 1.786615907061 -1.377279126260 1.007825032230 O -11.947853782966 -1.429107120665 -1.623803847259 15.994914619570 C -7.714668709622 -1.107413173569 -3.458323020076 12.000000000000 N -5.602058779193 -0.530859677920 -1.748532611251 14.003074004430 C -3.477289888816 0.998733706800 -2.709237669577 12.000000000000 C -1.661616129427 -0.588920876501 -4.222322023938 12.000000000000 C 0.774990650054 0.069393060078 -4.507503626282 12.000000000000 C 2.523591117736 -1.416139587195 -6.198774083223 12.000000000000 C 1.753638481808 2.330910588681 -3.167045624486 12.000000000000 C 4.349207221659 3.304525699969 -3.830615593074 12.000000000000 C 0.347196131634 3.461232808674 -1.372228404082 12.000000000000 C -2.202648235771 2.462058590642 -0.560323924169 12.000000000000 N -1.823902163252 1.010920301009 1.782181958248 14.003074004430 C -3.323985736622 -0.829327695366 2.198548248961 12.000000000000 C -3.020010431918 -2.318103251900 4.618253256485 12.000000000000 N -5.072754389984 -3.827423545811 5.134016743890 14.003074004430 O -1.177390768764 -2.190787106674 6.005267326243 15.994914619570 C -5.540774432334 -1.502651874243 0.570462071937 12.000000000000 N -7.449138004911 -2.901939606766 1.376857055140 14.003074004430 C -7.329596529593 -4.064744782246 3.690598698822 12.000000000000 O -9.038740459346 -5.347941185702 4.582816420713 15.994914619570 O -16.606945453042 0.299288356371 -13.383944008604 15.994914619570 O -14.067969925413 4.601508492250 -12.867931392921 15.994914619570 O -9.859700089384 -3.583252553519 -14.102128170427 15.994914619570 O -9.342011124153 1.000541685198 -16.051618774216 15.994914619570 H -5.672472396931 1.766849485925 -7.640221275141 1.007825032230 O -2.508232447979 1.313081670433 -9.858419654562 15.994914619570 H 8.381546622604 0.632679646407 -19.516216320030 1.007825032230 H 5.187166071436 -0.054040247083 -19.995228650267 1.007825032230 H 9.012487740617 3.735960150068 -11.616205262394 1.007825032230 H -2.356239353410 0.736873761332 -14.867814935793 1.007825032230 H -0.604596421326 9.144756320060 -10.677346216208 1.007825032230 H -1.871752401895 6.790062906229 -6.344204087988 1.007825032230 H -5.996008046599 3.217637501839 -13.225248229393 1.007825032230 H -8.479798195022 3.368796423119 -10.991001499861 1.007825032230 H -15.987165121338 5.413009668136 -7.432906028536 1.007825032230 H -12.809997625473 4.911352152768 -8.386411939108 1.007825032230 H -16.345112847166 0.461714536183 -5.626895616788 1.007825032230 H -9.437406565437 4.820938059235 -4.423496985242 1.007825032230 H -10.996107010822 -2.345136878973 -0.334657056233 1.007825032230 H -8.072977529776 -3.140720120956 -3.466212509634 1.007825032230 H -7.102259649756 -0.564246216677 -5.341787629494 1.007825032230 H -4.286112558730 2.433472996458 -3.961419307689 1.007825032230 H -2.442245456964 -2.199623948079 -5.226997920923 1.007825032230 H 3.254248296216 -0.256220374279 -7.749873814404 1.007825032230 H 1.542118874995 -3.035188375305 -7.018283616885 1.007825032230 H 4.176292658098 -2.109675704343 -5.156827720054 1.007825032230 H 4.436470222786 3.971687781990 -5.790428319262 1.007825032230 H 5.765573132617 1.802209012061 -3.665962089576 1.007825032230 H 4.901999742540 4.845669604160 -2.568506475034 1.007825032230 H 1.113672410685 5.015016915079 -0.268323250614 1.007825032230 H -3.443258649643 4.040409606276 -0.032627070582 1.007825032230 H -5.044899872249 -4.810599080247 6.781632318363 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00141 B = 0.00061 C = 0.00045 [cm^-1] Rotational constants: A = 42.23800 B = 18.27457 C = 13.62368 [MHz] Nuclear repulsion = 8515.921958827362687 Charge = -2 Multiplicity = 1 Electrons = 410 Nalpha = 205 Nbeta = 205 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 388 Number of basis functions: 816 Number of Cartesian functions: 869 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1720374 Total Blocks = 11629 Max Points = 256 Max Functions = 470 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 37, 46, 49, 52 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 30, 33, 36, 38-45, 47-48, 51, 53 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 18, 28, 31, 34, 59, 61-86 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 21, 23, 25, 29, 32, 35, 50, 54-58, 60 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1549 Number of basis functions: 4723 Number of Cartesian functions: 5605 Spherical Harmonics?: true Max angular momentum: 4 Cached 3.3% of DFT collocation blocks in 0.435 [GiB]. Minimum eigenvalue in the overlap matrix is 5.1914992717E-04. Reciprocal condition number of the overlap matrix is 6.8869974561E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 816 816 ------------------------- Total 816 816 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3352.76169521623387 -3.35276e+03 0.00000e+00 @DF-RKS iter 1: -3350.02764245026219 2.73405e+00 3.20148e-03 ADIIS/DIIS @DF-RKS iter 2: -3335.29891608472053 1.47287e+01 5.58042e-03 ADIIS/DIIS @DF-RKS iter 3: -3302.60070826351921 3.26982e+01 6.99443e-03 ADIIS/DIIS @DF-RKS iter 4: -3352.67445687396184 -5.00737e+01 1.45314e-03 ADIIS/DIIS @DF-RKS iter 5: -3353.18435505654816 -5.09898e-01 6.29408e-04 ADIIS/DIIS @DF-RKS iter 6: -3353.27787580955510 -9.35208e-02 3.76863e-04 ADIIS/DIIS @DF-RKS iter 7: -3353.30912223961013 -3.12464e-02 2.59901e-04 ADIIS/DIIS @DF-RKS iter 8: -3353.32891995020964 -1.97977e-02 1.54275e-04 ADIIS/DIIS @DF-RKS iter 9: -3353.33663725097813 -7.71730e-03 5.48317e-05 DIIS @DF-RKS iter 10: -3353.33753524693338 -8.97996e-04 1.78135e-05 DIIS @DF-RKS iter 11: -3353.33761391082999 -7.86639e-05 8.25764e-06 DIIS @DF-RKS iter 12: -3353.33763198255019 -1.80717e-05 2.90635e-06 DIIS @DF-RKS iter 13: -3353.33763485950658 -2.87696e-06 1.20501e-06 DIIS @DF-RKS iter 14: -3353.33763555295263 -6.93446e-07 3.97905e-07 DIIS @DF-RKS iter 15: -3353.33763596925291 -4.16300e-07 2.06816e-07 DIIS @DF-RKS iter 16: -3353.33763636101594 -3.91763e-07 1.32347e-07 DIIS @DF-RKS iter 17: -3353.33763675436239 -3.93346e-07 1.36482e-07 DIIS @DF-RKS iter 18: -3353.33763762849094 -8.74129e-07 1.66114e-07 DIIS @DF-RKS iter 19: -3353.33763732574607 3.02745e-07 1.34740e-07 DIIS @DF-RKS iter 20: -3353.33763752124923 -1.95503e-07 1.53394e-07 DIIS @DF-RKS iter 21: -3353.33763726749612 2.53753e-07 1.44851e-07 DIIS @DF-RKS iter 22: -3353.33763732785292 -6.03568e-08 1.52142e-07 DIIS @DF-RKS iter 23: -3353.33763744759381 -1.19741e-07 1.60332e-07 DIIS @DF-RKS iter 24: -3353.33763675732007 6.90274e-07 1.53964e-07 DIIS @DF-RKS iter 25: -3353.33763586323130 8.94089e-07 1.82957e-07 DIIS @DF-RKS iter 26: -3353.33763635228752 -4.89056e-07 1.66846e-07 DIIS @DF-RKS iter 27: -3353.33763803005104 -1.67776e-06 2.21146e-07 DIIS @DF-RKS iter 28: -3353.33763820265085 -1.72600e-07 2.34765e-07 DIIS @DF-RKS iter 29: -3353.33763343799637 4.76465e-06 6.22329e-07 DIIS @DF-RKS iter 30: -3353.33763535406206 -1.91607e-06 3.14338e-07 DIIS @DF-RKS iter 31: -3353.33763793056642 -2.57650e-06 3.70357e-07 DIIS @DF-RKS iter 32: -3353.33763780805566 1.22511e-07 3.65035e-07 DIIS @DF-RKS iter 33: -3353.33763684928817 9.58767e-07 2.99081e-07 DIIS @DF-RKS iter 34: -3353.33763534021182 1.50908e-06 3.22317e-07 DIIS @DF-RKS iter 35: -3353.33651903328700 1.11631e-03 3.82999e-05 DIIS @DF-RKS iter 36: -3353.33760921169596 -1.09018e-03 5.90620e-06 DIIS @DF-RKS iter 37: -3353.33761337302167 -4.16133e-06 5.34150e-06 DIIS @DF-RKS iter 38: -3353.33758132893672 3.20441e-05 8.59789e-06 DIIS @DF-RKS iter 39: -3353.33758395152336 -2.62259e-06 8.45410e-06 DIIS @DF-RKS iter 40: -3353.33758250124993 1.45027e-06 8.55024e-06 DIIS @DF-RKS iter 41: -3353.33760529023675 -2.27890e-05 6.40159e-06 DIIS @DF-RKS iter 42: -3353.33763410037272 -2.88101e-05 1.06659e-06 DIIS @DF-RKS iter 43: -3353.33763478558603 -6.85213e-07 1.47335e-06 DIIS @DF-RKS iter 44: -3353.33763370959468 1.07599e-06 5.15734e-07 DIIS @DF-RKS iter 45: -3353.33763170196153 2.00763e-06 1.02276e-06 DIIS @DF-RKS iter 46: -3353.33763047604998 1.22591e-06 9.83406e-07 DIIS @DF-RKS iter 47: -3353.33763002760725 4.48443e-07 1.01323e-06 DIIS @DF-RKS iter 48: -3353.33762840727604 1.62033e-06 1.22228e-06 DIIS @DF-RKS iter 49: -3353.33762796229576 4.44980e-07 1.30358e-06 DIIS @DF-RKS iter 50: -3353.33762969682448 -1.73453e-06 9.62836e-07 DIIS @DF-RKS iter 51: -3353.33763144360091 -1.74678e-06 7.14888e-07 DIIS @DF-RKS iter 52: -3353.33763183571682 -3.92116e-07 7.58522e-07 DIIS @DF-RKS iter 53: -3353.33763130250236 5.33214e-07 7.92329e-07 DIIS @DF-RKS iter 54: -3353.33763209982544 -7.97323e-07 3.79295e-07 DIIS @DF-RKS iter 55: -3353.33763192851484 1.71311e-07 3.08544e-07 DIIS @DF-RKS iter 56: -3353.33763188351304 4.50018e-08 3.16465e-07 DIIS @DF-RKS iter 57: -3353.33763192672950 -4.32165e-08 3.10004e-07 DIIS @DF-RKS iter 58: -3353.33763213850625 -2.11777e-07 3.16042e-07 DIIS @DF-RKS iter 59: -3353.33763231096964 -1.72463e-07 3.30923e-07 DIIS @DF-RKS iter 60: -3353.33763305639013 -7.45420e-07 4.19729e-07 DIIS @DF-RKS iter 61: -3353.33763097658129 2.07981e-06 1.23644e-07 DIIS @DF-RKS iter 62: -3353.33762152023564 9.45635e-06 1.97829e-06 DIIS @DF-RKS iter 63: -3353.33763231287639 -1.07926e-05 2.76205e-07 DIIS @DF-RKS iter 64: -3353.33763261903914 -3.06163e-07 3.00821e-07 DIIS @DF-RKS iter 65: -3353.33763073134332 1.88770e-06 4.49857e-07 DIIS @DF-RKS iter 66: -3353.33763177956735 -1.04822e-06 2.77577e-07 DIIS @DF-RKS iter 67: -3353.33762959943988 2.18013e-06 7.21537e-07 DIIS @DF-RKS iter 68: -3353.33763188292687 -2.28349e-06 2.83095e-07 DIIS @DF-RKS iter 69: -3353.33763010132589 1.78160e-06 5.87075e-07 DIIS @DF-RKS iter 70: -3353.33762696221720 3.13911e-06 1.26798e-06 DIIS @DF-RKS iter 71: -3353.33763011793053 -3.15571e-06 5.65968e-07 DIIS @DF-RKS iter 72: -3353.33763109703341 -9.79103e-07 3.59591e-07 DIIS @DF-RKS iter 73: -3353.33763110018981 -3.15640e-09 3.65973e-07 DIIS @DF-RKS iter 74: -3353.33763125511859 -1.54929e-07 3.38658e-07 DIIS @DF-RKS iter 75: -3353.33763215644876 -9.01330e-07 2.62391e-07 DIIS @DF-RKS iter 76: -3353.33763187521026 2.81238e-07 2.61467e-07 DIIS @DF-RKS iter 77: -3353.33763201545480 -1.40245e-07 2.55921e-07 DIIS @DF-RKS iter 78: -3353.33763164950687 3.65948e-07 2.71279e-07 DIIS @DF-RKS iter 79: -3353.33763126179565 3.87711e-07 3.15504e-07 DIIS @DF-RKS iter 80: -3353.33763068323378 5.78562e-07 4.32641e-07 DIIS @DF-RKS iter 81: -3353.33763059685634 8.63774e-08 4.81723e-07 DIIS @DF-RKS iter 82: -3353.33763264632125 -2.04946e-06 3.15857e-07 DIIS @DF-RKS iter 83: -3353.33763002837713 2.61794e-06 6.63635e-07 DIIS @DF-RKS iter 84: -3353.33763086939143 -8.41014e-07 4.43366e-07 DIIS @DF-RKS iter 85: -3353.33763100311808 -1.33727e-07 3.53898e-07 DIIS @DF-RKS iter 86: -3353.33763372497378 -2.72186e-06 4.80942e-07 DIIS @DF-RKS iter 87: -3353.33763620837362 -2.48340e-06 2.69474e-06 DIIS @DF-RKS iter 88: -3353.33763613156361 7.68100e-08 1.58761e-06 DIIS @DF-RKS iter 89: -3353.33763271576117 3.41580e-06 2.59170e-07 DIIS @DF-RKS iter 90: -3353.33762905834601 3.65742e-06 7.90556e-07 DIIS @DF-RKS iter 91: -3353.33762584514488 3.21320e-06 1.44590e-06 DIIS @DF-RKS iter 92: -3353.33761992568998 5.91945e-06 2.31939e-06 DIIS @DF-RKS iter 93: -3353.33762552060989 -5.59492e-06 1.50388e-06 DIIS @DF-RKS iter 94: -3353.33762905936783 -3.53876e-06 8.19699e-07 DIIS @DF-RKS iter 95: -3353.33762832473121 7.34637e-07 9.95791e-07 DIIS @DF-RKS iter 96: -3353.33762798378484 3.40946e-07 1.08326e-06 DIIS @DF-RKS iter 97: -3353.33762753418523 4.49600e-07 1.20410e-06 DIIS @DF-RKS iter 98: -3353.33762787555315 -3.41368e-07 1.15118e-06 DIIS @DF-RKS iter 99: -3353.33763100061333 -3.12506e-06 9.14559e-08 DIIS @DF-RKS iter 100: -3353.33763097572273 2.48906e-08 1.39962e-07 DIIS @DF-RKS iter 101: -3353.33763129063800 -3.14915e-07 1.61312e-07 DIIS @DF-RKS iter 102: -3353.33763168380801 -3.93170e-07 1.94380e-07 DIIS @DF-RKS iter 103: -3353.33763359329714 -1.90949e-06 7.35865e-07 DIIS @DF-RKS iter 104: -3353.33763529219914 -1.69890e-06 1.58587e-06 DIIS @DF-RKS iter 105: -3353.33763061309264 4.67911e-06 1.81064e-07 DIIS @DF-RKS iter 106: -3353.33762870421242 1.90888e-06 5.58268e-07 DIIS @DF-RKS iter 107: -3353.33763360111971 -4.89691e-06 4.75046e-07 DIIS @DF-RKS iter 108: -3353.33763555830456 -1.95718e-06 2.05636e-06 DIIS @DF-RKS iter 109: -3353.33763569368466 -1.35380e-07 2.06731e-06 DIIS @DF-RKS iter 110: -3353.33763568682980 6.85486e-09 2.18981e-06 DIIS @DF-RKS iter 111: -3353.33763563524008 5.15897e-08 2.11354e-06 DIIS @DF-RKS iter 112: -3353.33763548134903 1.53891e-07 2.14554e-06 DIIS @DF-RKS iter 113: -3353.33762978284813 5.69850e-06 5.02154e-06 DIIS @DF-RKS iter 114: -3353.33750828993698 1.21493e-04 9.27415e-06 DIIS @DF-RKS iter 115: -3353.33763565686604 -1.27367e-04 1.41996e-06 DIIS @DF-RKS iter 116: -3353.33763410560186 1.55126e-06 3.79190e-06 DIIS @DF-RKS iter 117: -3353.33763578920616 -1.68360e-06 1.25775e-06 DIIS @DF-RKS iter 118: -3353.33763640505549 -6.15849e-07 1.96380e-06 DIIS @DF-RKS iter 119: -3353.33763634254774 6.25078e-08 1.88057e-06 DIIS @DF-RKS iter 120: -3353.33763611008499 2.32463e-07 1.80579e-06 DIIS @DF-RKS iter 121: -3353.33763499861789 1.11147e-06 1.53737e-06 DIIS @DF-RKS iter 122: -3353.33763171134797 3.28727e-06 1.55596e-06 DIIS @DF-RKS iter 123: -3353.33763267554878 -9.64201e-07 1.26242e-06 DIIS @DF-RKS iter 124: -3353.33763202166938 6.53879e-07 1.35014e-06 DIIS @DF-RKS iter 125: -3353.33762204132108 9.98035e-06 3.87295e-06 DIIS @DF-RKS iter 126: -3353.33762601645503 -3.97513e-06 2.94535e-06 DIIS @DF-RKS iter 127: -3353.33762953916403 -3.52271e-06 1.79902e-06 DIIS @DF-RKS iter 128: -3353.33762925328938 2.85875e-07 1.85035e-06 DIIS @DF-RKS iter 129: -3353.33762800398563 1.24930e-06 2.17750e-06 DIIS @DF-RKS iter 130: -3353.33762793360211 7.03835e-08 2.04012e-06 DIIS @DF-RKS iter 131: -3353.33762742634553 5.07257e-07 1.66918e-06 DIIS @DF-RKS iter 132: -3353.33762749830203 -7.19565e-08 1.02027e-06 DIIS @DF-RKS iter 133: -3353.33762740874135 8.95607e-08 1.07132e-06 DIIS @DF-RKS iter 134: -3353.33762776436015 -3.55619e-07 9.70765e-07 DIIS @DF-RKS iter 135: -3353.33763141917734 -3.65482e-06 5.80740e-08 DIIS @DF-RKS iter 136: -3353.33763191948037 -5.00303e-07 1.74116e-07 DIIS @DF-RKS iter 137: -3353.33763262888351 -7.09403e-07 2.76175e-07 DIIS @DF-RKS iter 138: -3353.33763323708172 -6.08198e-07 4.37117e-07 DIIS @DF-RKS iter 139: -3353.33763477466437 -1.53758e-06 9.57429e-07 DIIS @DF-RKS iter 140: -3353.33763431929219 4.55372e-07 1.00183e-06 DIIS @DF-RKS iter 141: -3353.33763429686041 2.24318e-08 1.03098e-06 DIIS @DF-RKS iter 142: -3353.33763414599343 1.50867e-07 9.61977e-07 DIIS @DF-RKS iter 143: -3353.33763281787833 1.32812e-06 1.14291e-06 DIIS @DF-RKS iter 144: -3353.33763171541977 1.10246e-06 1.33595e-06 DIIS @DF-RKS iter 145: -3353.33762374310254 7.97232e-06 2.88827e-06 DIIS @DF-RKS iter 146: -3353.33763103623369 -7.29313e-06 1.31977e-06 DIIS @DF-RKS iter 147: -3353.33763109282609 -5.65924e-08 1.09320e-06 DIIS @DF-RKS iter 148: -3353.33763105739899 3.54271e-08 1.07698e-06 DIIS @DF-RKS iter 149: -3353.33763083758186 2.19817e-07 2.00389e-07 DIIS @DF-RKS iter 150: -3353.33762963420213 1.20338e-06 9.02592e-07 DIIS @DF-RKS iter 151: -3353.33762908961808 5.44584e-07 1.00997e-06 DIIS @DF-RKS iter 152: -3353.33763078977609 -1.70016e-06 5.82978e-07 DIIS @DF-RKS iter 153: -3353.33763139523126 -6.05455e-07 4.89879e-07 DIIS @DF-RKS iter 154: -3353.33763318636284 -1.79113e-06 7.73944e-07 DIIS @DF-RKS iter 155: -3353.33763500100304 -1.81464e-06 1.50105e-06 DIIS @DF-RKS iter 156: -3353.33763269060000 2.31040e-06 6.64941e-07 DIIS @DF-RKS iter 157: -3353.33763259925217 9.13478e-08 8.49336e-07 DIIS @DF-RKS iter 158: -3353.33763279459617 -1.95344e-07 1.07309e-06 DIIS @DF-RKS iter 159: -3353.33763336947868 -5.74883e-07 1.64098e-06 DIIS @DF-RKS iter 160: -3353.33763309328288 2.76196e-07 1.61382e-06 DIIS @DF-RKS iter 161: -3353.33763291132573 1.81957e-07 1.53251e-06 DIIS @DF-RKS iter 162: -3353.33757706583947 5.58455e-05 4.36031e-06 DIIS @DF-RKS iter 163: -3353.33763281092979 -5.57451e-05 6.92169e-07 DIIS @DF-RKS iter 164: -3353.33763231105104 4.99879e-07 5.83171e-07 DIIS @DF-RKS iter 165: -3353.33763216710577 1.43945e-07 5.51648e-07 DIIS @DF-RKS iter 166: -3353.33763102220155 1.14490e-06 5.19688e-07 DIIS @DF-RKS iter 167: -3353.33763092261825 9.95833e-08 4.95522e-07 DIIS @DF-RKS iter 168: -3353.33763097195606 -4.93378e-08 3.79012e-07 DIIS @DF-RKS iter 169: -3353.33763017092451 8.01032e-07 4.91052e-07 DIIS @DF-RKS iter 170: -3353.33763125719861 -1.08627e-06 3.77064e-07 DIIS @DF-RKS iter 171: -3353.33763177139917 -5.14201e-07 3.98034e-07 DIIS @DF-RKS iter 172: -3353.33762887833427 2.89306e-06 7.14086e-07 DIIS @DF-RKS iter 173: -3353.33763114620888 -2.26787e-06 4.53201e-07 DIIS @DF-RKS iter 174: -3353.33763102101057 1.25198e-07 4.67653e-07 DIIS @DF-RKS iter 175: -3353.33763089221065 1.28800e-07 4.79105e-07 DIIS @DF-RKS iter 176: -3353.33762830463866 2.58757e-06 8.27240e-07 DIIS @DF-RKS iter 177: -3353.33762669565749 1.60898e-06 1.12113e-06 DIIS @DF-RKS iter 178: -3353.33762808513438 -1.38948e-06 8.96720e-07 DIIS @DF-RKS iter 179: -3353.33762779810331 2.87031e-07 9.48000e-07 DIIS @DF-RKS iter 180: -3353.33763087096850 -3.07287e-06 4.12269e-07 DIIS @DF-RKS iter 181: -3353.33762777338961 3.09758e-06 8.71892e-07 DIIS @DF-RKS iter 182: -3353.33763188174407 -4.10835e-06 2.59484e-07 DIIS @DF-RKS iter 183: -3353.33763320502067 -1.32328e-06 5.90282e-07 DIIS @DF-RKS iter 184: -3353.33763176096363 1.44406e-06 4.48677e-07 DIIS @DF-RKS iter 185: -3353.33763087180887 8.89155e-07 5.87907e-07 DIIS @DF-RKS iter 186: -3353.33763105043863 -1.78630e-07 5.73632e-07 DIIS @DF-RKS iter 187: -3353.33763091923856 1.31200e-07 6.18396e-07 DIIS @DF-RKS iter 188: -3353.33763083515396 8.40846e-08 6.27838e-07 DIIS @DF-RKS iter 189: -3353.33763086419731 -2.90433e-08 6.13154e-07 DIIS @DF-RKS iter 190: -3353.33763104233913 -1.78142e-07 8.19964e-07 DIIS @DF-RKS iter 191: -3353.33763111017061 -6.78315e-08 7.53927e-07 DIIS @DF-RKS iter 192: -3353.33763158979400 -4.79623e-07 7.34087e-07 DIIS @DF-RKS iter 193: -3353.33762735640175 4.23339e-06 1.60198e-06 DIIS @DF-RKS iter 194: -3353.33762897903080 -1.62263e-06 6.57092e-07 DIIS @DF-RKS iter 195: -3353.33763130777834 -2.32875e-06 2.82566e-07 DIIS @DF-RKS iter 196: -3353.33763156728128 -2.59503e-07 2.75476e-07 DIIS @DF-RKS iter 197: -3353.33763266305823 -1.09578e-06 4.50587e-07 DIIS @DF-RKS iter 198: -3353.33763188309513 7.79963e-07 3.30739e-07 DIIS @DF-RKS iter 199: -3353.33763149664765 3.86447e-07 4.52036e-07 DIIS @DF-RKS iter 200: -3353.33763100251326 4.94134e-07 5.42198e-07 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176142} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce self.checkStructure() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure raise LinearTorsionError("A constrained torsion has three consecutive atoms\n" geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms forming a nearly linear angle, making the torsion angle poorly defined. > Atoms Angle > 10-11-12 175.93 ids : {137174839} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137174700} ------------------------------------- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.1 | | openff.toolkit | 0.14.5 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2023.09.2 |
openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-08-05 12:05 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 128 178 0 12 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 11957 270 375 136 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 75 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175784, 137175785, 137175786, 137175790, 137175793, 137175795, 137175804, 137175826, 137175829, 137175830, 137175836, 137175838, 137175839, 137175917, 137175927, 137175931, 137175933, 137175954, 137175961, 137175962, 137175963, 137175971, 137175973, 137175974, 137175975, 137175977, 137175978, 137175980, 137175994, 137176012, 137176013, 137176020, 137176031, 137176033, 137176034, 137176041, 137176042, 137176043, 137176051, 137176052, 137176054, 137176055, 137176061, 137176072, 137176078, 137176091, 137176092, 137176093, 137176095, 137176096, 137176097, 137176098, 137176107, 137176109, 137176110, 137176127, 137176128, 137176130, 137176132, 137176141, 137176145, 137176156, 137176157, 137176158, 137176166, 137176167, 137176168, 137176169, 137176172, 137176173, 137176174, 137176175, 137176176, 137176178, 137176179} ------------------------------------- ------------------------------------- count : 28 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175794, 137175805, 137175820, 137175821, 137175919, 137175920, 137175926, 137175929, 137175934, 137175935, 137175937, 137175938, 137175940, 137175952, 137175953, 137175991, 137175992, 137175995, 137176032, 137176045, 137176063, 137176073, 137176075, 137176076, 137176077, 137176079, 137176108, 137176129} ------------------------------------- ------------------------------------- count : 10 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175226, 137175249, 137175539, 137190303, 137230744, 137312640, 137585506, 137589884, 137595058, 137597380} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _ra --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.1 | | openff.toolkit | 0.14.5 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2023.09.2 |
openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-08-06 12:05 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 131 178 0 9 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 12384 153 350 141 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 75 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175784, 137175785, 137175786, 137175790, 137175793, 137175795, 137175804, 137175826, 137175829, 137175830, 137175836, 137175838, 137175839, 137175917, 137175927, 137175931, 137175933, 137175954, 137175961, 137175962, 137175963, 137175971, 137175973, 137175974, 137175975, 137175977, 137175978, 137175980, 137175994, 137176012, 137176013, 137176020, 137176031, 137176033, 137176034, 137176041, 137176042, 137176043, 137176051, 137176052, 137176054, 137176055, 137176061, 137176072, 137176078, 137176091, 137176092, 137176093, 137176095, 137176096, 137176097, 137176098, 137176107, 137176109, 137176110, 137176127, 137176128, 137176130, 137176132, 137176141, 137176145, 137176156, 137176157, 137176158, 137176166, 137176167, 137176168, 137176169, 137176172, 137176173, 137176174, 137176175, 137176176, 137176178, 137176179} ------------------------------------- ------------------------------------- count : 28 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175794, 137175805, 137175820, 137175821, 137175919, 137175920, 137175926, 137175929, 137175934, 137175935, 137175937, 137175938, 137175940, 137175952, 137175953, 137175991, 137175992, 137175995, 137176032, 137176045, 137176063, 137176073, 137176075, 137176076, 137176077, 137176079, 137176108, 137176129} ------------------------------------- ------------------------------------- count : 17 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175480, 137175484, 137175493, 137175495, 137175500, 137175510, 137175519, 137175539, 137175650, 137175673, 137175681, 137190303, 137230744, 137312640, 137595058, 137595060, 137597380} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137174700, 137175548} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 538, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.1 | | openff.toolkit | 0.14.5 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2023.09.2 |
openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-08-07 12:05 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 131 169 0 18 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 12730 162 295 147 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 75 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175784, 137175785, 137175786, 137175790, 137175793, 137175795, 137175804, 137175826, 137175829, 137175830, 137175836, 137175838, 137175839, 137175917, 137175927, 137175931, 137175933, 137175954, 137175961, 137175962, 137175963, 137175971, 137175973, 137175974, 137175975, 137175977, 137175978, 137175980, 137175994, 137176012, 137176013, 137176020, 137176031, 137176033, 137176034, 137176041, 137176042, 137176043, 137176051, 137176052, 137176054, 137176055, 137176061, 137176072, 137176078, 137176091, 137176092, 137176093, 137176095, 137176096, 137176097, 137176098, 137176107, 137176109, 137176110, 137176127, 137176128, 137176130, 137176132, 137176141, 137176145, 137176156, 137176157, 137176158, 137176166, 137176167, 137176168, 137176169, 137176172, 137176173, 137176174, 137176175, 137176176, 137176178, 137176179} ------------------------------------- ------------------------------------- count : 28 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175794, 137175805, 137175820, 137175821, 137175919, 137175920, 137175926, 137175929, 137175934, 137175935, 137175937, 137175938, 137175940, 137175952, 137175953, 137175991, 137175992, 137175995, 137176032, 137176045, 137176063, 137176073, 137176075, 137176076, 137176077, 137176079, 137176108, 137176129} ------------------------------------- ------------------------------------- count : 19 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175208, 137175226, 137175480, 137175484, 137175487, 137175493, 137175495, 137175510, 137175519, 137175539, 137175673, 137175681, 137190303, 137230744, 137539280, 137585506, 137589884, 137631847, 137636269} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137174700, 137175548} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Friday, 02 August 2024 02:34AM Process ID: 511 Host: openff-qca-qm-lw-standard-7cb547f4c-bs6l2 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [6.640808599105957, 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-2.568506475033603, 1.113672410685344, 5.01501691507889, -0.2683232506141991, -3.443258649642627, 4.040409606276117, -0.03262707058150612, -5.044899872249311, -4.810599080247066, 6.781632318363193], 'id': 122268025, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]', 'molecular_formula': 'C27H33N9O15P2', 'molecule_hash': '39ded279fe8d0148987658205a2d53ee395c92b3'}, 'molecular_charge': -2.0, 'molecular_multiplicity': 1, 'name': 'C27H33N9O15P2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'O', 'C', 'H', 'O', 'C', 'H', 'O', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'O', 'C', 'N', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpgtbo6r3p_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-standard-7cb547f4c-bs6l2 *** at Fri Aug 2 02:34:01 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 37, 46, 49, 52 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 30, 33, 36, 38-45, 47-48, 51, 53 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 18, 28, 31, 34, 59, 61-86 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 21, 23, 25, 29, 32, 35, 50, 54-58, 60 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -2, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 6.640808599106 0.302255164689 -18.808028603124 14.003074004430 C 6.097674073418 1.298271177831 -16.488114878401 12.000000000000 N 8.001978682732 2.177204227650 -15.042222816337 14.003074004430 C 7.414492514544 3.067899895861 -12.728317262505 12.000000000000 N 5.151001261491 3.245931168152 -11.619506216528 14.003074004430 C 3.287611612663 2.380150777780 -13.119048683026 12.000000000000 C 3.609344022579 1.378101251596 -15.553633334321 12.000000000000 N 1.317705107164 0.621105108524 -16.568921562625 14.003074004430 C -0.349222612370 1.148006019237 -14.789797420130 12.000000000000 N 0.730906828790 2.235242632401 -12.655911478541 14.003074004430 C -0.602527056646 3.053896752983 -10.381814660973 12.000000000000 H 0.814351089723 3.155787416975 -8.871210652038 1.007825032230 C -1.880906499150 5.659095793130 -10.620644186325 12.000000000000 O -0.138249000345 7.583384365157 -9.844051236830 15.994914619570 H -2.524855297846 5.969089554082 -12.558401531718 1.007825032230 C -4.164894325750 5.366155664171 -8.852358281848 12.000000000000 O -3.420244339693 5.794827787232 -6.279570385821 15.994914619570 H -5.725987712259 6.634270238301 -9.337422322580 1.007825032230 C -4.888665375086 2.618269333893 -9.323382222372 12.000000000000 C -6.747087124054 2.343957000075 -11.487914138490 12.000000000000 O -7.232974700748 -0.235915602523 -11.863244538792 15.994914619570 P -9.714288749328 -0.772005416586 -13.864072706042 30.973761998420 O -11.920251603152 0.286623086239 -11.896355952620 15.994914619570 P -14.606361679033 1.895569209894 -12.192113025871 30.973761998420 O -15.274479632706 1.911822362580 -9.032811213594 15.994914619570 C -14.470993922288 4.000987839357 -7.568515524905 12.000000000000 C -13.837296080699 2.941761034539 -4.940162637730 12.000000000000 H -13.689301928322 4.509112667654 -3.571964086177 1.007825032230 O -15.811769683806 1.347109869401 -4.091942914268 15.994914619570 C -11.241301459388 1.622857270782 -5.103299909347 12.000000000000 H -11.278907285469 0.344563582477 -6.729964406559 1.007825032230 O -9.357246615148 3.512062533557 -5.708674966350 15.994914619570 C -10.219768928928 0.270836520054 -2.730939569927 12.000000000000 H -9.716124514896 1.786615907061 -1.377279126260 1.007825032230 O -11.947853782966 -1.429107120665 -1.623803847259 15.994914619570 C -7.714668709622 -1.107413173569 -3.458323020076 12.000000000000 N -5.602058779193 -0.530859677920 -1.748532611251 14.003074004430 C -3.477289888816 0.998733706800 -2.709237669577 12.000000000000 C -1.661616129427 -0.588920876501 -4.222322023938 12.000000000000 C 0.774990650054 0.069393060078 -4.507503626282 12.000000000000 C 2.523591117736 -1.416139587195 -6.198774083223 12.000000000000 C 1.753638481808 2.330910588681 -3.167045624486 12.000000000000 C 4.349207221659 3.304525699969 -3.830615593074 12.000000000000 C 0.347196131634 3.461232808674 -1.372228404082 12.000000000000 C -2.202648235771 2.462058590642 -0.560323924169 12.000000000000 N -1.823902163252 1.010920301009 1.782181958248 14.003074004430 C -3.323985736622 -0.829327695366 2.198548248961 12.000000000000 C -3.020010431918 -2.318103251900 4.618253256485 12.000000000000 N -5.072754389984 -3.827423545811 5.134016743890 14.003074004430 O -1.177390768764 -2.190787106674 6.005267326243 15.994914619570 C -5.540774432334 -1.502651874243 0.570462071937 12.000000000000 N -7.449138004911 -2.901939606766 1.376857055140 14.003074004430 C -7.329596529593 -4.064744782246 3.690598698822 12.000000000000 O -9.038740459346 -5.347941185702 4.582816420713 15.994914619570 O -16.606945453042 0.299288356371 -13.383944008604 15.994914619570 O -14.067969925413 4.601508492250 -12.867931392921 15.994914619570 O -9.859700089384 -3.583252553519 -14.102128170427 15.994914619570 O -9.342011124153 1.000541685198 -16.051618774216 15.994914619570 H -5.672472396931 1.766849485925 -7.640221275141 1.007825032230 O -2.508232447979 1.313081670433 -9.858419654562 15.994914619570 H 8.381546622604 0.632679646407 -19.516216320030 1.007825032230 H 5.187166071436 -0.054040247083 -19.995228650267 1.007825032230 H 9.012487740617 3.735960150068 -11.616205262394 1.007825032230 H -2.356239353410 0.736873761332 -14.867814935793 1.007825032230 H -0.604596421326 9.144756320060 -10.677346216208 1.007825032230 H -1.871752401895 6.790062906229 -6.344204087988 1.007825032230 H -5.996008046599 3.217637501839 -13.225248229393 1.007825032230 H -8.479798195022 3.368796423119 -10.991001499861 1.007825032230 H -15.987165121338 5.413009668136 -7.432906028536 1.007825032230 H -12.809997625473 4.911352152768 -8.386411939108 1.007825032230 H -16.345112847166 0.461714536183 -5.626895616788 1.007825032230 H -9.437406565437 4.820938059235 -4.423496985242 1.007825032230 H -10.996107010822 -2.345136878973 -0.334657056233 1.007825032230 H -8.072977529776 -3.140720120956 -3.466212509634 1.007825032230 H -7.102259649756 -0.564246216677 -5.341787629494 1.007825032230 H -4.286112558730 2.433472996458 -3.961419307689 1.007825032230 H -2.442245456964 -2.199623948079 -5.226997920923 1.007825032230 H 3.254248296216 -0.256220374279 -7.749873814404 1.007825032230 H 1.542118874995 -3.035188375305 -7.018283616885 1.007825032230 H 4.176292658098 -2.109675704343 -5.156827720054 1.007825032230 H 4.436470222786 3.971687781990 -5.790428319262 1.007825032230 H 5.765573132617 1.802209012061 -3.665962089576 1.007825032230 H 4.901999742540 4.845669604160 -2.568506475034 1.007825032230 H 1.113672410685 5.015016915079 -0.268323250614 1.007825032230 H -3.443258649643 4.040409606276 -0.032627070582 1.007825032230 H -5.044899872249 -4.810599080247 6.781632318363 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00141 B = 0.00061 C = 0.00045 [cm^-1] Rotational constants: A = 42.23800 B = 18.27457 C = 13.62368 [MHz] Nuclear repulsion = 8515.921958827362687 Charge = -2 Multiplicity = 1 Electrons = 410 Nalpha = 205 Nbeta = 205 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 388 Number of basis functions: 816 Number of Cartesian functions: 869 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1720374 Total Blocks = 11629 Max Points = 256 Max Functions = 470 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 37, 46, 49, 52 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 30, 33, 36, 38-45, 47-48, 51, 53 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 18, 28, 31, 34, 59, 61-86 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 21, 23, 25, 29, 32, 35, 50, 54-58, 60 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1549 Number of basis functions: 4723 Number of Cartesian functions: 5605 Spherical Harmonics?: true Max angular momentum: 4 Cached 3.3% of DFT collocation blocks in 0.435 [GiB]. Minimum eigenvalue in the overlap matrix is 5.1914992717E-04. Reciprocal condition number of the overlap matrix is 6.8869974561E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 816 816 ------------------------- Total 816 816 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3352.76169521623387 -3.35276e+03 0.00000e+00 @DF-RKS iter 1: -3350.02764245026219 2.73405e+00 3.20148e-03 ADIIS/DIIS @DF-RKS iter 2: -3335.29891608472053 1.47287e+01 5.58042e-03 ADIIS/DIIS @DF-RKS iter 3: -3302.60070826351921 3.26982e+01 6.99443e-03 ADIIS/DIIS @DF-RKS iter 4: -3352.67445687396184 -5.00737e+01 1.45314e-03 ADIIS/DIIS @DF-RKS iter 5: -3353.18435505654816 -5.09898e-01 6.29408e-04 ADIIS/DIIS @DF-RKS iter 6: -3353.27787580955510 -9.35208e-02 3.76863e-04 ADIIS/DIIS @DF-RKS iter 7: -3353.30912223961013 -3.12464e-02 2.59901e-04 ADIIS/DIIS @DF-RKS iter 8: -3353.32891995020964 -1.97977e-02 1.54275e-04 ADIIS/DIIS @DF-RKS iter 9: -3353.33663725097813 -7.71730e-03 5.48317e-05 DIIS @DF-RKS iter 10: -3353.33753524693338 -8.97996e-04 1.78135e-05 DIIS @DF-RKS iter 11: -3353.33761391082999 -7.86639e-05 8.25764e-06 DIIS @DF-RKS iter 12: -3353.33763198255019 -1.80717e-05 2.90635e-06 DIIS @DF-RKS iter 13: -3353.33763485950658 -2.87696e-06 1.20501e-06 DIIS @DF-RKS iter 14: -3353.33763555295263 -6.93446e-07 3.97905e-07 DIIS @DF-RKS iter 15: -3353.33763596925291 -4.16300e-07 2.06816e-07 DIIS @DF-RKS iter 16: -3353.33763636101594 -3.91763e-07 1.32347e-07 DIIS @DF-RKS iter 17: -3353.33763675436239 -3.93346e-07 1.36482e-07 DIIS @DF-RKS iter 18: -3353.33763762849094 -8.74129e-07 1.66114e-07 DIIS @DF-RKS iter 19: -3353.33763732574607 3.02745e-07 1.34740e-07 DIIS @DF-RKS iter 20: -3353.33763752124923 -1.95503e-07 1.53394e-07 DIIS @DF-RKS iter 21: -3353.33763726749612 2.53753e-07 1.44851e-07 DIIS @DF-RKS iter 22: -3353.33763732785292 -6.03568e-08 1.52142e-07 DIIS @DF-RKS iter 23: -3353.33763744759381 -1.19741e-07 1.60332e-07 DIIS @DF-RKS iter 24: -3353.33763675732007 6.90274e-07 1.53964e-07 DIIS @DF-RKS iter 25: -3353.33763586323130 8.94089e-07 1.82957e-07 DIIS @DF-RKS iter 26: -3353.33763635228752 -4.89056e-07 1.66846e-07 DIIS @DF-RKS iter 27: -3353.33763803005104 -1.67776e-06 2.21146e-07 DIIS @DF-RKS iter 28: -3353.33763820265085 -1.72600e-07 2.34765e-07 DIIS @DF-RKS iter 29: -3353.33763343799637 4.76465e-06 6.22329e-07 DIIS @DF-RKS iter 30: -3353.33763535406206 -1.91607e-06 3.14338e-07 DIIS @DF-RKS iter 31: -3353.33763793056642 -2.57650e-06 3.70357e-07 DIIS @DF-RKS iter 32: -3353.33763780805566 1.22511e-07 3.65035e-07 DIIS @DF-RKS iter 33: -3353.33763684928817 9.58767e-07 2.99081e-07 DIIS @DF-RKS iter 34: -3353.33763534021182 1.50908e-06 3.22317e-07 DIIS @DF-RKS iter 35: -3353.33651903328700 1.11631e-03 3.82999e-05 DIIS @DF-RKS iter 36: -3353.33760921169596 -1.09018e-03 5.90620e-06 DIIS @DF-RKS iter 37: -3353.33761337302167 -4.16133e-06 5.34150e-06 DIIS @DF-RKS iter 38: -3353.33758132893672 3.20441e-05 8.59789e-06 DIIS @DF-RKS iter 39: -3353.33758395152336 -2.62259e-06 8.45410e-06 DIIS @DF-RKS iter 40: -3353.33758250124993 1.45027e-06 8.55024e-06 DIIS @DF-RKS iter 41: -3353.33760529023675 -2.27890e-05 6.40159e-06 DIIS @DF-RKS iter 42: -3353.33763410037272 -2.88101e-05 1.06659e-06 DIIS @DF-RKS iter 43: -3353.33763478558603 -6.85213e-07 1.47335e-06 DIIS @DF-RKS iter 44: -3353.33763370959468 1.07599e-06 5.15734e-07 DIIS @DF-RKS iter 45: -3353.33763170196153 2.00763e-06 1.02276e-06 DIIS @DF-RKS iter 46: -3353.33763047604998 1.22591e-06 9.83406e-07 DIIS @DF-RKS iter 47: -3353.33763002760725 4.48443e-07 1.01323e-06 DIIS @DF-RKS iter 48: -3353.33762840727604 1.62033e-06 1.22228e-06 DIIS @DF-RKS iter 49: -3353.33762796229576 4.44980e-07 1.30358e-06 DIIS @DF-RKS iter 50: -3353.33762969682448 -1.73453e-06 9.62836e-07 DIIS @DF-RKS iter 51: -3353.33763144360091 -1.74678e-06 7.14888e-07 DIIS @DF-RKS iter 52: -3353.33763183571682 -3.92116e-07 7.58522e-07 DIIS @DF-RKS iter 53: -3353.33763130250236 5.33214e-07 7.92329e-07 DIIS @DF-RKS iter 54: -3353.33763209982544 -7.97323e-07 3.79295e-07 DIIS @DF-RKS iter 55: -3353.33763192851484 1.71311e-07 3.08544e-07 DIIS @DF-RKS iter 56: -3353.33763188351304 4.50018e-08 3.16465e-07 DIIS @DF-RKS iter 57: -3353.33763192672950 -4.32165e-08 3.10004e-07 DIIS @DF-RKS iter 58: -3353.33763213850625 -2.11777e-07 3.16042e-07 DIIS @DF-RKS iter 59: -3353.33763231096964 -1.72463e-07 3.30923e-07 DIIS @DF-RKS iter 60: -3353.33763305639013 -7.45420e-07 4.19729e-07 DIIS @DF-RKS iter 61: -3353.33763097658129 2.07981e-06 1.23644e-07 DIIS @DF-RKS iter 62: -3353.33762152023564 9.45635e-06 1.97829e-06 DIIS @DF-RKS iter 63: -3353.33763231287639 -1.07926e-05 2.76205e-07 DIIS @DF-RKS iter 64: -3353.33763261903914 -3.06163e-07 3.00821e-07 DIIS @DF-RKS iter 65: -3353.33763073134332 1.88770e-06 4.49857e-07 DIIS @DF-RKS iter 66: -3353.33763177956735 -1.04822e-06 2.77577e-07 DIIS @DF-RKS iter 67: -3353.33762959943988 2.18013e-06 7.21537e-07 DIIS @DF-RKS iter 68: -3353.33763188292687 -2.28349e-06 2.83095e-07 DIIS @DF-RKS iter 69: -3353.33763010132589 1.78160e-06 5.87075e-07 DIIS @DF-RKS iter 70: -3353.33762696221720 3.13911e-06 1.26798e-06 DIIS @DF-RKS iter 71: -3353.33763011793053 -3.15571e-06 5.65968e-07 DIIS @DF-RKS iter 72: -3353.33763109703341 -9.79103e-07 3.59591e-07 DIIS @DF-RKS iter 73: -3353.33763110018981 -3.15640e-09 3.65973e-07 DIIS @DF-RKS iter 74: -3353.33763125511859 -1.54929e-07 3.38658e-07 DIIS @DF-RKS iter 75: -3353.33763215644876 -9.01330e-07 2.62391e-07 DIIS @DF-RKS iter 76: -3353.33763187521026 2.81238e-07 2.61467e-07 DIIS @DF-RKS iter 77: -3353.33763201545480 -1.40245e-07 2.55921e-07 DIIS @DF-RKS iter 78: -3353.33763164950687 3.65948e-07 2.71279e-07 DIIS @DF-RKS iter 79: -3353.33763126179565 3.87711e-07 3.15504e-07 DIIS @DF-RKS iter 80: -3353.33763068323378 5.78562e-07 4.32641e-07 DIIS @DF-RKS iter 81: -3353.33763059685634 8.63774e-08 4.81723e-07 DIIS @DF-RKS iter 82: -3353.33763264632125 -2.04946e-06 3.15857e-07 DIIS @DF-RKS iter 83: -3353.33763002837713 2.61794e-06 6.63635e-07 DIIS @DF-RKS iter 84: -3353.33763086939143 -8.41014e-07 4.43366e-07 DIIS @DF-RKS iter 85: -3353.33763100311808 -1.33727e-07 3.53898e-07 DIIS @DF-RKS iter 86: -3353.33763372497378 -2.72186e-06 4.80942e-07 DIIS @DF-RKS iter 87: -3353.33763620837362 -2.48340e-06 2.69474e-06 DIIS @DF-RKS iter 88: -3353.33763613156361 7.68100e-08 1.58761e-06 DIIS @DF-RKS iter 89: -3353.33763271576117 3.41580e-06 2.59170e-07 DIIS @DF-RKS iter 90: -3353.33762905834601 3.65742e-06 7.90556e-07 DIIS @DF-RKS iter 91: -3353.33762584514488 3.21320e-06 1.44590e-06 DIIS @DF-RKS iter 92: -3353.33761992568998 5.91945e-06 2.31939e-06 DIIS @DF-RKS iter 93: -3353.33762552060989 -5.59492e-06 1.50388e-06 DIIS @DF-RKS iter 94: -3353.33762905936783 -3.53876e-06 8.19699e-07 DIIS @DF-RKS iter 95: -3353.33762832473121 7.34637e-07 9.95791e-07 DIIS @DF-RKS iter 96: -3353.33762798378484 3.40946e-07 1.08326e-06 DIIS @DF-RKS iter 97: -3353.33762753418523 4.49600e-07 1.20410e-06 DIIS @DF-RKS iter 98: -3353.33762787555315 -3.41368e-07 1.15118e-06 DIIS @DF-RKS iter 99: -3353.33763100061333 -3.12506e-06 9.14559e-08 DIIS @DF-RKS iter 100: -3353.33763097572273 2.48906e-08 1.39962e-07 DIIS @DF-RKS iter 101: -3353.33763129063800 -3.14915e-07 1.61312e-07 DIIS @DF-RKS iter 102: -3353.33763168380801 -3.93170e-07 1.94380e-07 DIIS @DF-RKS iter 103: -3353.33763359329714 -1.90949e-06 7.35865e-07 DIIS @DF-RKS iter 104: -3353.33763529219914 -1.69890e-06 1.58587e-06 DIIS @DF-RKS iter 105: -3353.33763061309264 4.67911e-06 1.81064e-07 DIIS @DF-RKS iter 106: -3353.33762870421242 1.90888e-06 5.58268e-07 DIIS @DF-RKS iter 107: -3353.33763360111971 -4.89691e-06 4.75046e-07 DIIS @DF-RKS iter 108: -3353.33763555830456 -1.95718e-06 2.05636e-06 DIIS @DF-RKS iter 109: -3353.33763569368466 -1.35380e-07 2.06731e-06 DIIS @DF-RKS iter 110: -3353.33763568682980 6.85486e-09 2.18981e-06 DIIS @DF-RKS iter 111: -3353.33763563524008 5.15897e-08 2.11354e-06 DIIS @DF-RKS iter 112: -3353.33763548134903 1.53891e-07 2.14554e-06 DIIS @DF-RKS iter 113: -3353.33762978284813 5.69850e-06 5.02154e-06 DIIS @DF-RKS iter 114: -3353.33750828993698 1.21493e-04 9.27415e-06 DIIS @DF-RKS iter 115: -3353.33763565686604 -1.27367e-04 1.41996e-06 DIIS @DF-RKS iter 116: -3353.33763410560186 1.55126e-06 3.79190e-06 DIIS @DF-RKS iter 117: -3353.33763578920616 -1.68360e-06 1.25775e-06 DIIS @DF-RKS iter 118: -3353.33763640505549 -6.15849e-07 1.96380e-06 DIIS @DF-RKS iter 119: -3353.33763634254774 6.25078e-08 1.88057e-06 DIIS @DF-RKS iter 120: -3353.33763611008499 2.32463e-07 1.80579e-06 DIIS @DF-RKS iter 121: -3353.33763499861789 1.11147e-06 1.53737e-06 DIIS @DF-RKS iter 122: -3353.33763171134797 3.28727e-06 1.55596e-06 DIIS @DF-RKS iter 123: -3353.33763267554878 -9.64201e-07 1.26242e-06 DIIS @DF-RKS iter 124: -3353.33763202166938 6.53879e-07 1.35014e-06 DIIS @DF-RKS iter 125: -3353.33762204132108 9.98035e-06 3.87295e-06 DIIS @DF-RKS iter 126: -3353.33762601645503 -3.97513e-06 2.94535e-06 DIIS @DF-RKS iter 127: -3353.33762953916403 -3.52271e-06 1.79902e-06 DIIS @DF-RKS iter 128: -3353.33762925328938 2.85875e-07 1.85035e-06 DIIS @DF-RKS iter 129: -3353.33762800398563 1.24930e-06 2.17750e-06 DIIS @DF-RKS iter 130: -3353.33762793360211 7.03835e-08 2.04012e-06 DIIS @DF-RKS iter 131: -3353.33762742634553 5.07257e-07 1.66918e-06 DIIS @DF-RKS iter 132: -3353.33762749830203 -7.19565e-08 1.02027e-06 DIIS @DF-RKS iter 133: -3353.33762740874135 8.95607e-08 1.07132e-06 DIIS @DF-RKS iter 134: -3353.33762776436015 -3.55619e-07 9.70765e-07 DIIS @DF-RKS iter 135: -3353.33763141917734 -3.65482e-06 5.80740e-08 DIIS @DF-RKS iter 136: -3353.33763191948037 -5.00303e-07 1.74116e-07 DIIS @DF-RKS iter 137: -3353.33763262888351 -7.09403e-07 2.76175e-07 DIIS @DF-RKS iter 138: -3353.33763323708172 -6.08198e-07 4.37117e-07 DIIS @DF-RKS iter 139: -3353.33763477466437 -1.53758e-06 9.57429e-07 DIIS @DF-RKS iter 140: -3353.33763431929219 4.55372e-07 1.00183e-06 DIIS @DF-RKS iter 141: -3353.33763429686041 2.24318e-08 1.03098e-06 DIIS @DF-RKS iter 142: -3353.33763414599343 1.50867e-07 9.61977e-07 DIIS @DF-RKS iter 143: -3353.33763281787833 1.32812e-06 1.14291e-06 DIIS @DF-RKS iter 144: -3353.33763171541977 1.10246e-06 1.33595e-06 DIIS @DF-RKS iter 145: -3353.33762374310254 7.97232e-06 2.88827e-06 DIIS @DF-RKS iter 146: -3353.33763103623369 -7.29313e-06 1.31977e-06 DIIS @DF-RKS iter 147: -3353.33763109282609 -5.65924e-08 1.09320e-06 DIIS @DF-RKS iter 148: -3353.33763105739899 3.54271e-08 1.07698e-06 DIIS @DF-RKS iter 149: -3353.33763083758186 2.19817e-07 2.00389e-07 DIIS @DF-RKS iter 150: -3353.33762963420213 1.20338e-06 9.02592e-07 DIIS @DF-RKS iter 151: -3353.33762908961808 5.44584e-07 1.00997e-06 DIIS @DF-RKS iter 152: -3353.33763078977609 -1.70016e-06 5.82978e-07 DIIS @DF-RKS iter 153: -3353.33763139523126 -6.05455e-07 4.89879e-07 DIIS @DF-RKS iter 154: -3353.33763318636284 -1.79113e-06 7.73944e-07 DIIS @DF-RKS iter 155: -3353.33763500100304 -1.81464e-06 1.50105e-06 DIIS @DF-RKS iter 156: -3353.33763269060000 2.31040e-06 6.64941e-07 DIIS @DF-RKS iter 157: -3353.33763259925217 9.13478e-08 8.49336e-07 DIIS @DF-RKS iter 158: -3353.33763279459617 -1.95344e-07 1.07309e-06 DIIS @DF-RKS iter 159: -3353.33763336947868 -5.74883e-07 1.64098e-06 DIIS @DF-RKS iter 160: -3353.33763309328288 2.76196e-07 1.61382e-06 DIIS @DF-RKS iter 161: -3353.33763291132573 1.81957e-07 1.53251e-06 DIIS @DF-RKS iter 162: -3353.33757706583947 5.58455e-05 4.36031e-06 DIIS @DF-RKS iter 163: -3353.33763281092979 -5.57451e-05 6.92169e-07 DIIS @DF-RKS iter 164: -3353.33763231105104 4.99879e-07 5.83171e-07 DIIS @DF-RKS iter 165: -3353.33763216710577 1.43945e-07 5.51648e-07 DIIS @DF-RKS iter 166: -3353.33763102220155 1.14490e-06 5.19688e-07 DIIS @DF-RKS iter 167: -3353.33763092261825 9.95833e-08 4.95522e-07 DIIS @DF-RKS iter 168: -3353.33763097195606 -4.93378e-08 3.79012e-07 DIIS @DF-RKS iter 169: -3353.33763017092451 8.01032e-07 4.91052e-07 DIIS @DF-RKS iter 170: -3353.33763125719861 -1.08627e-06 3.77064e-07 DIIS @DF-RKS iter 171: -3353.33763177139917 -5.14201e-07 3.98034e-07 DIIS @DF-RKS iter 172: -3353.33762887833427 2.89306e-06 7.14086e-07 DIIS @DF-RKS iter 173: -3353.33763114620888 -2.26787e-06 4.53201e-07 DIIS @DF-RKS iter 174: -3353.33763102101057 1.25198e-07 4.67653e-07 DIIS @DF-RKS iter 175: -3353.33763089221065 1.28800e-07 4.79105e-07 DIIS @DF-RKS iter 176: -3353.33762830463866 2.58757e-06 8.27240e-07 DIIS @DF-RKS iter 177: -3353.33762669565749 1.60898e-06 1.12113e-06 DIIS @DF-RKS iter 178: -3353.33762808513438 -1.38948e-06 8.96720e-07 DIIS @DF-RKS iter 179: -3353.33762779810331 2.87031e-07 9.48000e-07 DIIS @DF-RKS iter 180: -3353.33763087096850 -3.07287e-06 4.12269e-07 DIIS @DF-RKS iter 181: -3353.33762777338961 3.09758e-06 8.71892e-07 DIIS @DF-RKS iter 182: -3353.33763188174407 -4.10835e-06 2.59484e-07 DIIS @DF-RKS iter 183: -3353.33763320502067 -1.32328e-06 5.90282e-07 DIIS @DF-RKS iter 184: -3353.33763176096363 1.44406e-06 4.48677e-07 DIIS @DF-RKS iter 185: -3353.33763087180887 8.89155e-07 5.87907e-07 DIIS @DF-RKS iter 186: -3353.33763105043863 -1.78630e-07 5.73632e-07 DIIS @DF-RKS iter 187: -3353.33763091923856 1.31200e-07 6.18396e-07 DIIS @DF-RKS iter 188: -3353.33763083515396 8.40846e-08 6.27838e-07 DIIS @DF-RKS iter 189: -3353.33763086419731 -2.90433e-08 6.13154e-07 DIIS @DF-RKS iter 190: -3353.33763104233913 -1.78142e-07 8.19964e-07 DIIS @DF-RKS iter 191: -3353.33763111017061 -6.78315e-08 7.53927e-07 DIIS @DF-RKS iter 192: -3353.33763158979400 -4.79623e-07 7.34087e-07 DIIS @DF-RKS iter 193: -3353.33762735640175 4.23339e-06 1.60198e-06 DIIS @DF-RKS iter 194: -3353.33762897903080 -1.62263e-06 6.57092e-07 DIIS @DF-RKS iter 195: -3353.33763130777834 -2.32875e-06 2.82566e-07 DIIS @DF-RKS iter 196: -3353.33763156728128 -2.59503e-07 2.75476e-07 DIIS @DF-RKS iter 197: -3353.33763266305823 -1.09578e-06 4.50587e-07 DIIS @DF-RKS iter 198: -3353.33763188309513 7.79963e-07 3.30739e-07 DIIS @DF-RKS iter 199: -3353.33763149664765 3.86447e-07 4.52036e-07 DIIS @DF-RKS iter 200: -3353.33763100251326 4.94134e-07 5.42198e-07 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176142} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce self.checkStructure() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure raise LinearTorsionError("A constrained torsion has three consecutive atoms\n" geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms forming a nearly linear angle, making the torsion angle poorly defined. > Atoms Angle > 24-25-26 175.35 ids : {137175515} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce self.checkStructure() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure raise LinearTorsionError("A constrained torsion has three consecutive atoms\n" geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms forming a nearly linear angle, making the torsion angle poorly defined. > Atoms Angle > 24-25-26 175.07 ids : {137175513} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce self.checkStructure() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure raise LinearTorsionError("A constrained torsion has three consecutive atoms\n" geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms forming a nearly linear angle, making the torsion angle poorly defined. > Atoms Angle > 22-23-24 179.61 ids : {137175544} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce self.checkStructure() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure raise LinearTorsionError("A constrained torsion has three consecutive atoms\n" geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms forming a nearly linear angle, making the torsion angle poorly defined. > Atoms Angle > 22-23-24 178.87 ids : {137175498} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce self.checkStructure() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure raise LinearTorsionError("A constrained torsion has three consecutive atoms\n" geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms forming a nearly linear angle, making the torsion angle poorly defined. > Atoms Angle > 22-23-24 178.06 ids : {13717 --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.1 | | openff.toolkit | 0.14.5 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2023.09.2 |
openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-08-08 12:04 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 131 169 0 18 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 13106 153 336 143 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 75 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175784, 137175785, 137175786, 137175790, 137175793, 137175795, 137175804, 137175826, 137175829, 137175830, 137175836, 137175838, 137175839, 137175917, 137175927, 137175931, 137175933, 137175954, 137175961, 137175962, 137175963, 137175971, 137175973, 137175974, 137175975, 137175977, 137175978, 137175980, 137175994, 137176012, 137176013, 137176020, 137176031, 137176033, 137176034, 137176041, 137176042, 137176043, 137176051, 137176052, 137176054, 137176055, 137176061, 137176072, 137176078, 137176091, 137176092, 137176093, 137176095, 137176096, 137176097, 137176098, 137176107, 137176109, 137176110, 137176127, 137176128, 137176130, 137176132, 137176141, 137176145, 137176156, 137176157, 137176158, 137176166, 137176167, 137176168, 137176169, 137176172, 137176173, 137176174, 137176175, 137176176, 137176178, 137176179} ------------------------------------- ------------------------------------- count : 28 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175794, 137175805, 137175820, 137175821, 137175919, 137175920, 137175926, 137175929, 137175934, 137175935, 137175937, 137175938, 137175940, 137175952, 137175953, 137175991, 137175992, 137175995, 137176032, 137176045, 137176063, 137176073, 137176075, 137176076, 137176077, 137176079, 137176108, 137176129} ------------------------------------- ------------------------------------- count : 17 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175487, 137175488, 137175493, 137175495, 137175514, 137175539, 137175673, 137175704, 137175764, 137190303, 137230744, 137539280, 137636269, 137637634, 137648103, 137660907} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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, 08 August 2024 04:33AM Process ID: 7762 Host: openff-qca-qm-lw-largemem-5965789fb8-s9l86 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 1.0], [41, 42, 2.0], [41, 67, 1.0], [42, 43, 1.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [43, 70, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 71, 1.0], [46, 72, 1.0], [48, 73, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:59][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:57])[H:58])[N:8]=[C:9]([N:10]2[C@@:11]3([C@@:13]([C@@:20]([C@:23]([O:56]3)([H:55])[C:24]([H:62])([H:63])[O:25][P:26](=[O:54])([O-:53])[O:27][P:28](=[O:52])([O-:51])[O:29][C:30]([H:64])([H:65])[C@@:31]4([C@@:33]([C@@:36]([C@:39]([O:50]4)([H:40])[N:41]5[C:42](=[C:43]([C:44]([C:45](=[C:49]5[H:74])[C:46](=[O:48])[N:47]([H:72])[H:73])([H:70])[H:71])[H:69])[H:68])([H:38])[O:37][H:67])([H:35])[O:34][H:66])[H:32])([H:22])[O:21][H:61])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])[H:12])[H:60]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [5.01378598365803, -8.982344852449199, -19.200152317587182, 6.267033625315226, -6.6630861332121505, -19.412042804048188, 8.127362981894073, -6.378529835642016, -21.142711979461083, 9.27952199032992, -4.096229314761292, -21.26885339213516, 8.84199378243953, -2.000237557713741, -19.88876975865102, 6.981281298346802, -2.403933956026665, -18.211798261947216, 5.629491004324711, -4.630130624749945, -17.863632158232573, 3.8655172815050354, -4.348431529910793, -15.97927056096063, 4.143361053930576, -1.9983091338963925, -15.199692088380308, 6.005719285309108, -0.7393484210892753, -16.48974652798157, 6.777145213108888, 1.882103153709535, -16.086323481540777, 7.3617912471624445, 2.60440687120639, -17.971237221031405, 8.839416615016326, 2.201982354993511, -14.107131847642927, 11.268916932012825, 1.8196617761254807, -15.134375253645022, 13.639481289161532, 1.1445995630709414, -13.181062523668798, 15.907571349722996, 0.8697218867901714, -14.947607958108575, 12.830109224510865, -1.315351754038392, -11.891833428115255, 13.77915207279714, 3.432782931589988, -11.41907694146285, 8.568424801039109, 0.8851875057959578, -12.52878430649747, 8.386369541012394, 4.9019818748800414, -13.246633683455022, 9.39461533894436, 6.610151389160493, -15.078003171830446, 9.256497957953068, 5.33882988758385, -11.423222303300829, 5.508014926942425, 5.0836170807749905, -13.286473005733573, 4.30936009066438, 4.341526907556105, -10.777925168026306, 1.640099077579636, 4.549953172948125, -10.962592498709883, 0.020674097996664025, 5.2339084201407395, -8.412048592365776, 0.8735636245011775, 2.7933237064697005, -6.710669439411413, 1.2041785144106163, 2.4288417975615886, -3.6554621415178628, 2.1139922207868884, -0.5309855333190127, -3.7013946039741046, 4.353697117019042, -1.1194145951865706, -5.054539524127601, 4.867068842637921, -3.9443539085851773, -4.886426066273035, 5.009691608539169, -4.514367491133993, -2.90220384702222, 7.160095504304608, -4.744135690752339, -6.416870789607428, 8.083422833200157, -7.064109366724168, -5.382797301115729, 8.709338700382133, -3.3757957890461845, -6.401382909797701, 6.021133886153775, -5.200774667035823, -9.014411570518478, 7.533393033535367, -6.828092924587565, -10.502724042463495, 5.796299417822367, -3.3998379437248483, -10.010141189446557, 3.472829830199857, -6.359188513132027, -8.347662779966088, 3.6830471488649943, -8.400154162706619, -8.076593842054434, 1.541377342190377, -5.832486235984801, -10.185624003104122, 0.001233089640848851, -3.687046961414666, -9.967349840614373, -1.7816840051058347, -3.04031025318189, -11.651389007933293, -2.259230506442759, -4.625122159392783, -13.979457586435249, -0.5149480151566561, -6.877745941323846, -14.13447927386426, -0.680548083341684, -8.59699068565336, -16.293602110771676, -2.5000610234218645, -7.940673782827782, -18.035566755754846, 0.706736449865053, -10.463999301672336, -16.506416168346608, 1.2148496341008952, -7.345280756645266, -12.327126036204987, 2.7402275664569933, -5.26225869941309, -5.97634207967622, -1.3656360661748255, 2.5648135101890652, -2.415618851178186, 3.362105414653633, 4.061903323884481, -2.7391785416217385, -2.758051588635407, 4.9999225421383295, -9.034888125320974, 1.0593716532172508, 7.614591402761146, -7.222567521822892, 4.855801853184272, 6.9760394066786215, -13.828515359606945, 4.651895140194843, 3.3329416710728026, -15.210271055656907, 5.435525848704537, -10.410992013233965, -20.39542110730962, 3.56134253167753, -9.191585798340324, -17.974495967972132, 10.762633030326871, -3.9353068168592027, -22.676969256351285, 3.0568897442470684, -1.1053970645835, -13.716394069953004, 11.187449507288807, 6.238787423294865, -15.183359076540107, 4.969000209118701, 5.586171957842622, -9.263587836805774, 4.788100559867545, 2.3852818759967764, -10.305683530341861, 4.098959818907181, -0.5544074164248203, -7.027812716455735, 5.923298931866048, -0.046451417665366666, -4.239135003427041, 9.539822588654701, -7.536081187425277, -6.388239061250896, 9.174182852434676, -6.019117638161892, -10.70086443328571, 0.3623274888065874, -2.555207325438406, -8.298496436413942, -2.9071552307371937, -1.3516368350409473, -11.360775591653992, -4.229576253505213, -5.27187787131978, -13.955354847752508, -2.001804096674686, -3.4346233089390705, -15.65738818416369, -2.780740167706728, -8.99689158247578, -19.609208429882788, -3.6179203083154827, -6.398468289121452, -17.826777418500523, 2.4960649835779805, -8.94325799650314, -12.40278813897193], 'id': 122267987, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:59][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:57])[H:58])[N:8]=[C:9]([N:10]2[C@@:11]3([C@@:13]([C@@:20]([C@:23]([O:56]3)([H:55])[C:24]([H:62])([H:63])[O:25][P:26](=[O:54])([O-:53])[O:27][P:28](=[O:52])([O-:51])[O:29][C:30]([H:64])([H:65])[C@@:31]4([C@@:33]([C@@:36]([C@:39]([O:50]4)([H:40])[N:41]5[C:42](=[C:43]([C:44]([C:45](=[C:49]5[H:74])[C:46](=[O:48])[N:47]([H:72])[H:73])([H:70])[H:71])[H:69])[H:68])([H:38])[O:37][H:67])([H:35])[O:34][H:66])[H:32])([H:22])[O:21][H:61])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])[H:12])[H:60]', 'molecular_formula': 'C21H26N7O17P3', 'molecule_hash': '67e38f5fa758d9a472fede88283ee69dad1d20c4'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C21H26N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmphbptkmfc_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-s9l86 *** at Thu Aug 8 04:33:28 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-74 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 5.013785983658 -8.982344852449 -19.200152317587 14.003074004430 C 6.267033625315 -6.663086133212 -19.412042804048 12.000000000000 N 8.127362981894 -6.378529835642 -21.142711979461 14.003074004430 C 9.279521990330 -4.096229314761 -21.268853392135 12.000000000000 N 8.841993782440 -2.000237557714 -19.888769758651 14.003074004430 C 6.981281298347 -2.403933956027 -18.211798261947 12.000000000000 C 5.629491004325 -4.630130624750 -17.863632158233 12.000000000000 N 3.865517281505 -4.348431529911 -15.979270560961 14.003074004430 C 4.143361053931 -1.998309133896 -15.199692088380 12.000000000000 N 6.005719285309 -0.739348421089 -16.489746527982 14.003074004430 C 6.777145213109 1.882103153710 -16.086323481541 12.000000000000 H 7.361791247162 2.604406871206 -17.971237221031 1.007825032230 C 8.839416615016 2.201982354994 -14.107131847643 12.000000000000 O 11.268916932013 1.819661776125 -15.134375253645 15.994914619570 P 13.639481289162 1.144599563071 -13.181062523669 30.973761998420 O 15.907571349723 0.869721886790 -14.947607958109 15.994914619570 O 12.830109224511 -1.315351754038 -11.891833428115 15.994914619570 O 13.779152072797 3.432782931590 -11.419076941463 15.994914619570 H 8.568424801039 0.885187505796 -12.528784306497 1.007825032230 C 8.386369541012 4.901981874880 -13.246633683455 12.000000000000 O 9.394615338944 6.610151389160 -15.078003171830 15.994914619570 H 9.256497957953 5.338829887584 -11.423222303301 1.007825032230 C 5.508014926942 5.083617080775 -13.286473005734 12.000000000000 C 4.309360090664 4.341526907556 -10.777925168026 12.000000000000 O 1.640099077580 4.549953172948 -10.962592498710 15.994914619570 P 0.020674097997 5.233908420141 -8.412048592366 30.973761998420 O 0.873563624501 2.793323706470 -6.710669439411 15.994914619570 P 1.204178514411 2.428841797562 -3.655462141518 30.973761998420 O 2.113992220787 -0.530985533319 -3.701394603974 15.994914619570 C 4.353697117019 -1.119414595187 -5.054539524128 12.000000000000 C 4.867068842638 -3.944353908585 -4.886426066273 12.000000000000 H 5.009691608539 -4.514367491134 -2.902203847022 1.007825032230 C 7.160095504305 -4.744135690752 -6.416870789607 12.000000000000 O 8.083422833200 -7.064109366724 -5.382797301116 15.994914619570 H 8.709338700382 -3.375795789046 -6.401382909798 1.007825032230 C 6.021133886154 -5.200774667036 -9.014411570518 12.000000000000 O 7.533393033535 -6.828092924588 -10.502724042463 15.994914619570 H 5.796299417822 -3.399837943725 -10.010141189447 1.007825032230 C 3.472829830200 -6.359188513132 -8.347662779966 12.000000000000 H 3.683047148865 -8.400154162707 -8.076593842054 1.007825032230 N 1.541377342190 -5.832486235985 -10.185624003104 14.003074004430 C 0.001233089641 -3.687046961415 -9.967349840614 12.000000000000 C -1.781684005106 -3.040310253182 -11.651389007933 12.000000000000 C -2.259230506443 -4.625122159393 -13.979457586435 12.000000000000 C -0.514948015157 -6.877745941324 -14.134479273864 12.000000000000 C -0.680548083342 -8.596990685653 -16.293602110772 12.000000000000 N -2.500061023422 -7.940673782828 -18.035566755755 14.003074004430 O 0.706736449865 -10.463999301672 -16.506416168347 15.994914619570 C 1.214849634101 -7.345280756645 -12.327126036205 12.000000000000 O 2.740227566457 -5.262258699413 -5.976342079676 15.994914619570 O -1.365636066175 2.564813510189 -2.415618851178 15.994914619570 O 3.362105414654 4.061903323884 -2.739178541622 15.994914619570 O -2.758051588635 4.999922542138 -9.034888125321 15.994914619570 O 1.059371653217 7.614591402761 -7.222567521823 15.994914619570 H 4.855801853184 6.976039406679 -13.828515359607 1.007825032230 O 4.651895140195 3.332941671073 -15.210271055657 15.994914619570 H 5.435525848705 -10.410992013234 -20.395421107310 1.007825032230 H 3.561342531678 -9.191585798340 -17.974495967972 1.007825032230 H 10.762633030327 -3.935306816859 -22.676969256351 1.007825032230 H 3.056889744247 -1.105397064584 -13.716394069953 1.007825032230 H 11.187449507289 6.238787423295 -15.183359076540 1.007825032230 H 4.969000209119 5.586171957843 -9.263587836806 1.007825032230 H 4.788100559868 2.385281875997 -10.305683530342 1.007825032230 H 4.098959818907 -0.554407416425 -7.027812716456 1.007825032230 H 5.923298931866 -0.046451417665 -4.239135003427 1.007825032230 H 9.539822588655 -7.536081187425 -6.388239061251 1.007825032230 H 9.174182852435 -6.019117638162 -10.700864433286 1.007825032230 H 0.362327488807 -2.555207325438 -8.298496436414 1.007825032230 H -2.907155230737 -1.351636835041 -11.360775591654 1.007825032230 H -4.229576253505 -5.271877871320 -13.955354847753 1.007825032230 H -2.001804096675 -3.434623308939 -15.657388184164 1.007825032230 H -2.780740167707 -8.996891582476 -19.609208429883 1.007825032230 H -3.617920308315 -6.398468289121 -17.826777418501 1.007825032230 H 2.496064983578 -8.943257996503 -12.402788138972 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00203 B = 0.00039 C = 0.00037 [cm^-1] Rotational constants: A = 60.92745 B = 11.72487 C = 11.08211 [MHz] Nuclear repulsion = 7944.224505515841884 Charge = -4 Multiplicity = 1 Electrons = 386 Nalpha = 193 Nbeta = 193 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 346 Number of basis functions: 736 Number of Cartesian functions: 784 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1479457 Total Blocks = 10105 Max Points = 256 Max Functions = 472 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-74 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1395 Number of basis functions: 4275 Number of Cartesian functions: 5086 Spherical Harmonics?: true Max angular momentum: 4 Cached 3.8% of DFT collocation blocks in 0.441 [GiB]. Minimum eigenvalue in the overlap matrix is 6.8117140184E-04. Reciprocal condition number of the overlap matrix is 9.4548804013E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 736 736 ------------------------- Total 736 736 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3502.44764209866480 -3.50245e+03 0.00000e+00 @DF-RKS iter 1: -3499.18202237924697 3.26562e+00 3.63342e-03 ADIIS/DIIS @DF-RKS iter 2: -3477.80553458018630 2.13765e+01 6.75038e-03 ADIIS/DIIS @DF-RKS iter 3: -3433.74627345412273 4.40593e+01 9.08183e-03 ADIIS/DIIS @DF-RKS iter 4: -3501.81983966733196 -6.80736e+01 1.65716e-03 ADIIS/DIIS @DF-RKS iter 5: -3502.31296908609511 -4.93129e-01 9.02149e-04 ADIIS/DIIS @DF-RKS iter 6: -3502.48982657751048 -1.76857e-01 4.48693e-04 ADIIS/DIIS @DF-RKS iter 7: -3502.52579415861601 -3.59676e-02 3.37444e-04 ADIIS/DIIS @DF-RKS iter 8: -3502.55493181477459 -2.91377e-02 1.15383e-04 ADIIS/DIIS @DF-RKS iter 9: -3502.55795409858456 -3.02228e-03 5.14275e-05 DIIS @DF-RKS iter 10: -3502.55853858272076 -5.84484e-04 1.77171e-05 DIIS @DF-RKS iter 11: -3502.55860904228211 -7.04596e-05 7.87399e-06 DIIS @DF-RKS iter 12: -3502.55862438073109 -1.53384e-05 2.12632e-06 DIIS @DF-RKS iter 13: -3502.55862558152967 -1.20080e-06 6.58601e-07 DIIS @DF-RKS iter 14: -3502.55862579207405 -2.10544e-07 2.95087e-07 DIIS @DF-RKS iter 15: -3502.55862593266784 -1.40594e-07 1.42018e-07 DIIS @DF-RKS iter 16: -3502.55862607581821 -1.43150e-07 7.78390e-08 DIIS @DF-RKS iter 17: -3502.55862620828702 -1.32469e-07 6.79092e-08 DIIS @DF-RKS iter 18: -3502.55862639289762 -1.84611e-07 7.15505e-08 DIIS @DF-RKS iter 19: -3502.55862644245281 -4.95552e-08 6.73792e-08 DIIS @DF-RKS iter 20: -3502.55862640083114 4.16217e-08 6.07413e-08 DIIS @DF-RKS iter 21: -3502.55862651471534 -1.13884e-07 7.28147e-08 DIIS @DF-RKS iter 22: -3502.55862664067536 -1.25960e-07 7.96984e-08 DIIS @DF-RKS iter 23: -3502.55862659764807 4.30273e-08 8.00134e-08 DIIS @DF-RKS iter 24: -3502.55862519368111 1.40397e-06 2.86763e-07 DIIS @DF-RKS iter 25: -3502.55862517152354 2.21576e-08 2.93733e-07 DIIS @DF-RKS iter 26: -3502.55862515909530 1.24282e-08 3.20266e-07 DIIS @DF-RKS iter 27: -3502.55862437404630 7.85049e-07 6.00777e-07 DIIS @DF-RKS iter 28: -3502.55862486172737 -4.87681e-07 5.00292e-07 DIIS @DF-RKS iter 29: -3502.55862449284996 3.68877e-07 7.32517e-07 DIIS @DF-RKS iter 30: -3502.55862380761664 6.85233e-07 6.98532e-07 DIIS @DF-RKS iter 31: -3502.55862312634417 6.81272e-07 9.52225e-07 DIIS @DF-RKS iter 32: -3502.55862419234745 -1.06600e-06 3.41669e-07 DIIS @DF-RKS iter 33: -3502.55862354104647 6.51301e-07 5.47037e-07 DIIS @DF-RKS iter 34: -3502.55862368281851 -1.41772e-07 5.44926e-07 DIIS @DF-RKS iter 35: -3502.55862423720964 -5.54391e-07 1.72886e-07 DIIS @DF-RKS iter 36: -3502.55862400282467 2.34385e-07 3.51948e-07 DIIS @DF-RKS iter 37: -3502.55862454628823 -5.43464e-07 1.68193e-07 DIIS @DF-RKS iter 38: -3502.55862415454430 3.91744e-07 1.12811e-07 DIIS @DF-RKS iter 39: -3502.55862390327593 2.51268e-07 1.93456e-07 DIIS @DF-RKS iter 40: -3502.55862281974623 1.08353e-06 6.68202e-07 DIIS @DF-RKS iter 41: -3502.55862333734149 -5.17595e-07 4.56199e-07 DIIS @DF-RKS iter 42: -3502.55862371281046 -3.75469e-07 3.17248e-07 DIIS @DF-RKS iter 43: -3502.55862372303136 -1.02209e-08 2.93618e-07 DIIS @DF-RKS iter 44: -3502.55862351673477 2.06297e-07 3.71385e-07 DIIS @DF-RKS iter 45: -3502.55862372643196 -2.09697e-07 3.03324e-07 DIIS @DF-RKS iter 46: -3502.55862414460671 -4.18175e-07 1.92879e-07 DIIS @DF-RKS iter 47: -3502.55862401949435 1.25112e-07 2.56483e-07 DIIS @DF-RKS iter 48: -3502.55862443597971 -4.16485e-07 2.68727e-07 DIIS @DF-RKS iter 49: -3502.55862405226026 3.83719e-07 2.21080e-07 DIIS @DF-RKS iter 50: -3502.55862379650989 2.55750e-07 3.54401e-07 DIIS @DF-RKS iter 51: -3502.55862376634923 3.01607e-08 3.86091e-07 DIIS @DF-RKS iter 52: -3502.55862384670718 -8.03579e-08 3.51721e-07 DIIS @DF-RKS iter 53: -3502.55862382571695 2.09902e-08 3.56983e-07 DIIS @DF-RKS iter 54: -3502.55862381533916 1.03778e-08 3.58756e-07 DIIS @DF-RKS iter 55: -3502.55862363930282 1.76036e-07 4.09227e-07 DIIS @DF-RKS iter 56: -3502.55862367993086 -4.06280e-08 3.73045e-07 DIIS @DF-RKS iter 57: -3502.55862219867322 1.48126e-06 9.66248e-07 DIIS @DF-RKS iter 58: -3502.55862376711639 -1.56844e-06 3.05990e-07 DIIS @DF-RKS iter 59: -3502.55862423007920 -4.62963e-07 1.70880e-07 DIIS @DF-RKS iter 60: -3502.55862430973684 -7.96576e-08 1.81271e-07 DIIS @DF-RKS iter 61: -3502.55862430903017 7.06677e-10 1.81844e-07 DIIS @DF-RKS iter 62: -3502.55862429218723 1.68429e-08 1.80370e-07 DIIS @DF-RKS iter 63: -3502.55862420431731 8.78699e-08 1.78185e-07 DIIS @DF-RKS iter 64: -3502.55862323070596 9.73611e-07 5.45811e-07 DIIS @DF-RKS iter 65: -3502.55862317483025 5.58757e-08 5.70868e-07 DIIS @DF-RKS iter 66: -3502.55862301087564 1.63955e-07 6.31661e-07 DIIS @DF-RKS iter 67: -3502.55862297193471 3.89409e-08 6.45946e-07 DIIS @DF-RKS iter 68: -3502.55862319986454 -2.27930e-07 5.68587e-07 DIIS @DF-RKS iter 69: -3502.55862321865106 -1.87865e-08 5.62676e-07 DIIS @DF-RKS iter 70: -3502.55862471649971 -1.49785e-06 3.61437e-07 DIIS @DF-RKS iter 71: -3502.55862391145956 8.05040e-07 2.73766e-07 DIIS @DF-RKS iter 72: -3502.55862361743402 2.94026e-07 3.99388e-07 DIIS @DF-RKS iter 73: -3502.55862363241522 -1.49812e-08 3.93794e-07 DIIS @DF-RKS iter 74: -3502.55862300907029 6.23345e-07 6.75625e-07 DIIS @DF-RKS iter 75: -3502.55862389623417 -8.87164e-07 3.16771e-07 DIIS @DF-RKS iter 76: -3502.55862374693652 1.49298e-07 3.83319e-07 DIIS @DF-RKS iter 77: -3502.55862370656496 4.03716e-08 3.96661e-07 DIIS @DF-RKS iter 78: -3502.55862376276173 -5.61968e-08 3.45004e-07 DIIS @DF-RKS iter 79: -3502.55862356681155 1.95950e-07 4.32621e-07 DIIS @DF-RKS iter 80: -3502.55862304284756 5.23964e-07 7.03170e-07 DIIS @DF-RKS iter 81: -3502.55862473214165 -1.68929e-06 4.64798e-07 DIIS @DF-RKS iter 82: -3502.55862374036042 9.91781e-07 4.34664e-07 DIIS @DF-RKS iter 83: -3502.55862354517421 1.95186e-07 4.87852e-07 DIIS @DF-RKS iter 84: -3502.55862343616036 1.09014e-07 5.37493e-07 DIIS @DF-RKS iter 85: -3502.55862362263633 -1.86476e-07 4.82404e-07 DIIS @DF-RKS iter 86: -3502.55862324639565 3.76241e-07 6.38856e-07 DIIS @DF-RKS iter 87: -3502.55862300981880 2.36577e-07 6.76963e-07 DIIS @DF-RKS iter 88: -3502.55862387357047 -8.63752e-07 3.12389e-07 DIIS @DF-RKS iter 89: -3502.55862388698779 -1.34173e-08 2.50121e-07 DIIS @DF-RKS iter 90: -3502.55862411520775 -2.28220e-07 2.16138e-07 DIIS @DF-RKS iter 91: -3502.55862392611107 1.89097e-07 2.52507e-07 DIIS @DF-RKS iter 92: -3502.55862429720537 -3.71094e-07 2.02040e-07 DIIS @DF-RKS iter 93: -3502.55862410437339 1.92832e-07 2.02478e-07 DIIS @DF-RKS iter 94: -3502.55862408578651 1.85869e-08 2.00743e-07 DIIS @DF-RKS iter 95: -3502.55862389631602 1.89470e-07 2.47369e-07 DIIS @DF-RKS iter 96: -3502.55862298655848 9.09758e-07 6.09999e-07 DIIS @DF-RKS iter 97: -3502.55862424652423 -1.25997e-06 2.22560e-07 DIIS @DF-RKS iter 98: -3502.55862426472549 -1.82013e-08 2.39210e-07 DIIS @DF-RKS iter 99: -3502.55862439247085 -1.27745e-07 2.68425e-07 DIIS @DF-RKS iter 100: -3502.55862375595461 6.36516e-07 3.14481e-07 DIIS @DF-RKS iter 101: -3502.55862361702975 1.38925e-07 3.62365e-07 DIIS @DF-RKS iter 102: -3502.55862343072022 1.86310e-07 4.42030e-07 DIIS @DF-RKS iter 103: -3502.55862344785419 -1.71340e-08 4.26343e-07 DIIS @DF-RKS iter 104: -3502.55862327346222 1.74392e-07 5.01174e-07 DIIS @DF-RKS iter 105: -3502.55862328216972 -8.70750e-09 4.95791e-07 DIIS @DF-RKS iter 106: -3502.55862307846382 2.03706e-07 5.78404e-07 DIIS @DF-RKS iter 107: -3502.55862428867295 -1.21021e-06 2.41865e-07 DIIS @DF-RKS iter 108: -3502.55862412421266 1.64460e-07 2.30848e-07 DIIS @DF-RKS iter 109: -3502.55862428453202 -1.60319e-07 2.40958e-07 DIIS @DF-RKS iter 110: -3502.55862464589200 -3.61360e-07 3.59363e-07 DIIS @DF-RKS iter 111: -3502.55862411976295 5.26129e-07 2.27669e-07 DIIS @DF-RKS iter 112: 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5.05994e-07 DIIS @DF-RKS iter 127: -3502.55862420330413 3.28758e-07 5.61363e-07 DIIS @DF-RKS iter 128: -3502.55862467587940 -4.72575e-07 6.62918e-07 DIIS @DF-RKS iter 129: -3502.55862389062077 7.85259e-07 5.83566e-07 DIIS @DF-RKS iter 130: -3502.55862399416128 -1.03541e-07 5.18778e-07 DIIS @DF-RKS iter 131: -3502.55862462641835 -6.32257e-07 4.09814e-07 DIIS @DF-RKS iter 132: -3502.55862480030737 -1.73889e-07 4.59305e-07 DIIS @DF-RKS iter 133: -3502.55862488085131 -8.05439e-08 4.71459e-07 DIIS @DF-RKS iter 134: -3502.55862081029954 4.07055e-06 1.49740e-06 DIIS @DF-RKS iter 135: -3502.55862365665598 -2.84636e-06 4.52785e-07 DIIS @DF-RKS iter 136: -3502.55862388109881 -2.24443e-07 2.82511e-07 DIIS @DF-RKS iter 137: -3502.55862385229193 2.88069e-08 2.82557e-07 DIIS @DF-RKS iter 138: -3502.55862379929204 5.29999e-08 2.81889e-07 DIIS @DF-RKS iter 139: -3502.55862372479078 7.45013e-08 2.80547e-07 DIIS @DF-RKS iter 140: -3502.55862374268099 -1.78902e-08 2.61055e-07 DIIS @DF-RKS iter 141: 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4.47341e-07 DIIS @DF-RKS iter 156: -3502.55862406089591 5.23205e-08 4.46935e-07 DIIS @DF-RKS iter 157: -3502.55862424558245 -1.84687e-07 2.47109e-07 DIIS @DF-RKS iter 158: -3502.55862380299368 4.42589e-07 4.49070e-07 DIIS @DF-RKS iter 159: -3502.55862380394774 -9.54060e-10 4.00999e-07 DIIS @DF-RKS iter 160: -3502.55862373468335 6.92644e-08 3.00584e-07 DIIS @DF-RKS iter 161: -3502.55862383249450 -9.78112e-08 2.25260e-07 DIIS @DF-RKS iter 162: -3502.55862390944640 -7.69519e-08 1.63387e-07 DIIS @DF-RKS iter 163: -3502.55862393741154 -2.79651e-08 1.56365e-07 DIIS @DF-RKS iter 164: -3502.55862393591997 1.49157e-09 1.53025e-07 DIIS @DF-RKS iter 165: -3502.55862509386634 -1.15795e-06 6.50714e-07 DIIS @DF-RKS iter 166: -3502.55862531777620 -2.23910e-07 6.57160e-07 DIIS @DF-RKS iter 167: -3502.55862527353020 4.42460e-08 5.83251e-07 DIIS @DF-RKS iter 168: -3502.55862530667355 -3.31434e-08 6.61196e-07 DIIS @DF-RKS iter 169: -3502.55862470951797 5.97156e-07 3.13800e-07 DIIS @DF-RKS iter 170: -3502.55862496020109 -2.50683e-07 3.11754e-07 DIIS @DF-RKS iter 171: -3502.55862400871229 9.51489e-07 1.35119e-07 DIIS @DF-RKS iter 172: -3502.55862257336048 1.43535e-06 8.04420e-07 DIIS @DF-RKS iter 173: -3502.55862512925887 -2.55590e-06 4.37284e-07 DIIS @DF-RKS iter 174: -3502.55862419023833 9.39021e-07 1.43350e-07 DIIS @DF-RKS iter 175: -3502.55862400515753 1.85081e-07 1.96224e-07 DIIS @DF-RKS iter 176: -3502.55862387370962 1.31448e-07 2.64005e-07 DIIS @DF-RKS iter 177: -3502.55862392013660 -4.64270e-08 2.67065e-07 DIIS @DF-RKS iter 178: -3502.55862394673386 -2.65973e-08 2.94530e-07 DIIS @DF-RKS iter 179: -3502.55862397389728 -2.71634e-08 2.74738e-07 DIIS @DF-RKS iter 180: -3502.55862415032152 -1.76424e-07 3.61969e-07 DIIS @DF-RKS iter 181: -3502.55862400979231 1.40529e-07 3.34295e-07 DIIS @DF-RKS iter 182: -3502.55862400977730 1.50067e-11 4.22694e-07 DIIS @DF-RKS iter 183: -3502.55862365803205 3.51745e-07 6.56177e-07 DIIS @DF-RKS iter 184: -3502.55862431958712 -6.61555e-07 1.41103e-07 DIIS @DF-RKS iter 185: -3502.55862528605621 -9.66469e-07 7.81643e-07 DIIS @DF-RKS iter 186: -3502.55862484094041 4.45116e-07 6.23905e-07 DIIS @DF-RKS iter 187: -3502.55862466780127 1.73139e-07 7.23619e-07 DIIS @DF-RKS iter 188: -3502.55862438614076 2.81661e-07 4.81808e-07 DIIS @DF-RKS iter 189: -3502.55862459870286 -2.12562e-07 7.52578e-07 DIIS @DF-RKS iter 190: -3502.55862405830521 5.40398e-07 7.18520e-07 DIIS @DF-RKS iter 191: -3502.55862421839629 -1.60091e-07 7.05906e-07 DIIS @DF-RKS iter 192: -3502.55862428800856 -6.96123e-08 5.91730e-07 DIIS @DF-RKS iter 193: -3502.55862391742949 3.70579e-07 9.59777e-07 DIIS @DF-RKS iter 194: -3502.55862224371958 1.67371e-06 1.46532e-06 DIIS @DF-RKS iter 195: -3502.55862389203276 -1.64831e-06 7.31925e-07 DIIS @DF-RKS iter 196: -3502.55862437196356 -4.79931e-07 2.63423e-07 DIIS @DF-RKS iter 197: -3502.55862422579412 1.46169e-07 3.26341e-07 DIIS @DF-RKS iter 198: -3502.55862423736562 -1.15715e-08 3.08328e-07 DIIS @DF-RKS iter 199: -3502.55862423296958 4.39604e-09 3.01861e-07 DIIS @DF-RKS iter 200: -3502.55862450569157 -2.72722e-07 2.42239e-07 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137175832} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Friday, 02 August 2024 02:34AM Process ID: 511 Host: openff-qca-qm-lw-standard-7cb547f4c-bs6l2 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [6.640808599105957, 0.3022551646886008, -18.808028603123994, 6.097674073417653, 1.2982711778309066, -16.488114878400932, 8.001978682732055, 2.177204227650037, -15.042222816337198, 7.414492514544036, 3.0678998958611494, -12.728317262505266, 5.151001261491075, 3.245931168152214, -11.619506216527906, 3.2876116126634325, 2.3801507777795528, -13.119048683026385, 3.609344022579051, 1.3781012515960496, -15.553633334321265, 1.3177051071636052, 0.6211051085244238, -16.568921562624503, -0.3492226123698756, 1.14800601923727, -14.789797420130045, 0.7309068287902162, 2.235242632400653, -12.655911478541235, -0.6025270566456487, 3.053896752982838, -10.38181466097303, 0.8143510897229387, 3.1557874169750266, -8.87121065203819, -1.8809064991498645, 5.659095793130448, -10.620644186325123, -0.13824900034539084, 7.583384365156887, -9.844051236829776, -2.5248552978462397, 5.969089554081943, -12.558401531718083, -4.164894325750177, 5.366155664170744, -8.852358281848495, -3.420244339693197, 5.794827787231516, -6.279570385820529, -5.725987712259146, 6.634270238301356, -9.337422322579547, -4.888665375086265, 2.618269333892794, -9.323382222371889, -6.747087124053842, 2.343957000074812, -11.487914138489772, -7.232974700748358, -0.23591560252272756, -11.863244538791609, -9.714288749328126, -0.7720054165857657, -13.864072706041712, -11.920251603152295, 0.2866230862388703, -11.896355952620324, -14.606361679033341, 1.895569209893808, -12.192113025871311, -15.274479632705749, 1.9118223625801811, -9.032811213593874, -14.470993922288327, 4.000987839356937, -7.568515524905424, -13.837296080699334, 2.9417610345390752, -4.940162637729793, -13.689301928321875, 4.509112667654093, -3.5719640861773523, -15.811769683806284, 1.3471098694008163, -4.09194291426794, -11.2413014593882, 1.6228572707821274, -5.103299909347263, -11.278907285469362, 0.3445635824769639, -6.729964406559077, -9.357246615148, 3.5120625335569082, -5.708674966349915, -10.219768928928398, 0.27083652005423275, -2.73093956992731, -9.716124514895753, 1.7866159070611503, -1.3772791262600206, -11.947853782966234, -1.4291071206645276, -1.6238038472592509, -7.7146687096216775, -1.1074131735690604, -3.4583230200764934, -5.602058779193037, -0.5308596779197717, -1.7485326112512425, -3.477289888816476, 0.9987337068000967, -2.709237669577188, -1.6616161294269194, -0.5889208765008556, -4.222322023937918, 0.7749906500543757, 0.0693930600777897, -4.5075036262818395, 2.5235911177355366, -1.4161395871953781, -6.198774083222922, 1.7536384818077244, 2.3309105886807537, -3.1670456244856346, 4.349207221659153, 3.304525699968774, -3.830615593073991, 0.3471961316342422, 3.461232808673921, -1.3722284040821766, -2.2026482357706714, 2.4620585906415093, -0.5603239241691066, -1.8239021632524706, 1.010920301009147, 1.7821819582482397, -3.323985736621842, -0.8293276953663301, 2.1985482489608863, -3.0200104319184544, -2.3181032519004843, 4.618253256485033, -5.072754389983699, -3.8274235458109787, 5 --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.1 | | openff.toolkit | 0.14.5 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2023.09.2 |
openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-08-09 12:05 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 133 170 0 15 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 13478 177 349 140 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 75 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175784, 137175785, 137175786, 137175790, 137175793, 137175795, 137175804, 137175826, 137175829, 137175830, 137175836, 137175838, 137175839, 137175917, 137175927, 137175931, 137175933, 137175954, 137175961, 137175962, 137175963, 137175971, 137175973, 137175974, 137175975, 137175977, 137175978, 137175980, 137175994, 137176012, 137176013, 137176020, 137176031, 137176033, 137176034, 137176041, 137176042, 137176043, 137176051, 137176052, 137176054, 137176055, 137176061, 137176072, 137176078, 137176091, 137176092, 137176093, 137176095, 137176096, 137176097, 137176098, 137176107, 137176109, 137176110, 137176127, 137176128, 137176130, 137176132, 137176141, 137176145, 137176156, 137176157, 137176158, 137176166, 137176167, 137176168, 137176169, 137176172, 137176173, 137176174, 137176175, 137176176, 137176178, 137176179} ------------------------------------- ------------------------------------- count : 28 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175794, 137175805, 137175820, 137175821, 137175919, 137175920, 137175926, 137175929, 137175934, 137175935, 137175937, 137175938, 137175940, 137175952, 137175953, 137175991, 137175992, 137175995, 137176032, 137176045, 137176063, 137176073, 137176075, 137176076, 137176077, 137176079, 137176108, 137176129} ------------------------------------- ------------------------------------- count : 15 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175493, 137175495, 137175500, 137175514, 137190303, 137230744, 137539280, 137585506, 137631847, 137636402, 137651266, 137670369, 137679509, 137687806} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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, 08 August 2024 04:33AM Process ID: 7762 Host: openff-qca-qm-lw-largemem-5965789fb8-s9l86 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 1.0], [41, 42, 2.0], [41, 67, 1.0], [42, 43, 1.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [43, 70, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 71, 1.0], [46, 72, 1.0], [48, 73, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:59][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:57])[H:58])[N:8]=[C:9]([N:10]2[C@@:11]3([C@@:13]([C@@:20]([C@:23]([O:56]3)([H:55])[C:24]([H:62])([H:63])[O:25][P:26](=[O:54])([O-:53])[O:27][P:28](=[O:52])([O-:51])[O:29][C:30]([H:64])([H:65])[C@@:31]4([C@@:33]([C@@:36]([C@:39]([O:50]4)([H:40])[N:41]5[C:42](=[C:43]([C:44]([C:45](=[C:49]5[H:74])[C:46](=[O:48])[N:47]([H:72])[H:73])([H:70])[H:71])[H:69])[H:68])([H:38])[O:37][H:67])([H:35])[O:34][H:66])[H:32])([H:22])[O:21][H:61])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])[H:12])[H:60]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [5.01378598365803, -8.982344852449199, -19.200152317587182, 6.267033625315226, -6.6630861332121505, -19.412042804048188, 8.127362981894073, -6.378529835642016, -21.142711979461083, 9.27952199032992, -4.096229314761292, -21.26885339213516, 8.84199378243953, -2.000237557713741, -19.88876975865102, 6.981281298346802, -2.403933956026665, -18.211798261947216, 5.629491004324711, -4.630130624749945, -17.863632158232573, 3.8655172815050354, -4.348431529910793, -15.97927056096063, 4.143361053930576, -1.9983091338963925, -15.199692088380308, 6.005719285309108, -0.7393484210892753, -16.48974652798157, 6.777145213108888, 1.882103153709535, -16.086323481540777, 7.3617912471624445, 2.60440687120639, -17.971237221031405, 8.839416615016326, 2.201982354993511, -14.107131847642927, 11.268916932012825, 1.8196617761254807, -15.134375253645022, 13.639481289161532, 1.1445995630709414, -13.181062523668798, 15.907571349722996, 0.8697218867901714, -14.947607958108575, 12.830109224510865, -1.315351754038392, -11.891833428115255, 13.77915207279714, 3.432782931589988, -11.41907694146285, 8.568424801039109, 0.8851875057959578, -12.52878430649747, 8.386369541012394, 4.9019818748800414, -13.246633683455022, 9.39461533894436, 6.610151389160493, -15.078003171830446, 9.256497957953068, 5.33882988758385, -11.423222303300829, 5.508014926942425, 5.0836170807749905, -13.286473005733573, 4.30936009066438, 4.341526907556105, -10.777925168026306, 1.640099077579636, 4.549953172948125, -10.962592498709883, 0.020674097996664025, 5.2339084201407395, -8.412048592365776, 0.8735636245011775, 2.7933237064697005, -6.710669439411413, 1.2041785144106163, 2.4288417975615886, -3.6554621415178628, 2.1139922207868884, -0.5309855333190127, -3.7013946039741046, 4.353697117019042, -1.1194145951865706, -5.054539524127601, 4.867068842637921, -3.9443539085851773, -4.886426066273035, 5.009691608539169, -4.514367491133993, -2.90220384702222, 7.160095504304608, -4.744135690752339, -6.416870789607428, 8.083422833200157, -7.064109366724168, -5.382797301115729, 8.709338700382133, -3.3757957890461845, -6.401382909797701, 6.021133886153775, -5.200774667035823, -9.014411570518478, 7.533393033535367, -6.828092924587565, -10.502724042463495, 5.796299417822367, -3.3998379437248483, -10.010141189446557, 3.472829830199857, -6.359188513132027, -8.347662779966088, 3.6830471488649943, -8.400154162706619, -8.076593842054434, 1.541377342190377, -5.832486235984801, -10.185624003104122, 0.001233089640848851, -3.687046961414666, -9.967349840614373, -1.7816840051058347, -3.04031025318189, -11.651389007933293, -2.259230506442759, -4.625122159392783, -13.979457586435249, -0.5149480151566561, -6.877745941323846, -14.13447927386426, -0.680548083341684, -8.59699068565336, -16.293602110771676, -2.5000610234218645, -7.940673782827782, -18.035566755754846, 0.706736449865053, -10.463999301672336, -16.506416168346608, 1.2148496341008952, -7.345280756645266, -12.327126036204987, 2.7402275664569933, -5.26225869941309, -5.97634207967622, -1.3656360661748255, 2.5648135101890652, -2.415618851178186, 3.362105414653633, 4.061903323884481, -2.7391785416217385, -2.758051588635407, 4.9999225421383295, -9.034888125320974, 1.0593716532172508, 7.614591402761146, -7.222567521822892, 4.855801853184272, 6.9760394066786215, -13.828515359606945, 4.651895140194843, 3.3329416710728026, -15.210271055656907, 5.435525848704537, -10.410992013233965, -20.39542110730962, 3.56134253167753, -9.191585798340324, -17.974495967972132, 10.762633030326871, -3.9353068168592027, -22.676969256351285, 3.0568897442470684, -1.1053970645835, -13.716394069953004, 11.187449507288807, 6.238787423294865, -15.183359076540107, 4.969000209118701, 5.586171957842622, -9.263587836805774, 4.788100559867545, 2.3852818759967764, -10.305683530341861, 4.098959818907181, -0.5544074164248203, -7.027812716455735, 5.923298931866048, -0.046451417665366666, -4.239135003427041, 9.539822588654701, -7.536081187425277, -6.388239061250896, 9.174182852434676, -6.019117638161892, -10.70086443328571, 0.3623274888065874, -2.555207325438406, -8.298496436413942, -2.9071552307371937, -1.3516368350409473, -11.360775591653992, -4.229576253505213, -5.27187787131978, -13.955354847752508, -2.001804096674686, -3.4346233089390705, -15.65738818416369, -2.780740167706728, -8.99689158247578, -19.609208429882788, -3.6179203083154827, -6.398468289121452, -17.826777418500523, 2.4960649835779805, -8.94325799650314, -12.40278813897193], 'id': 122267987, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:59][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:57])[H:58])[N:8]=[C:9]([N:10]2[C@@:11]3([C@@:13]([C@@:20]([C@:23]([O:56]3)([H:55])[C:24]([H:62])([H:63])[O:25][P:26](=[O:54])([O-:53])[O:27][P:28](=[O:52])([O-:51])[O:29][C:30]([H:64])([H:65])[C@@:31]4([C@@:33]([C@@:36]([C@:39]([O:50]4)([H:40])[N:41]5[C:42](=[C:43]([C:44]([C:45](=[C:49]5[H:74])[C:46](=[O:48])[N:47]([H:72])[H:73])([H:70])[H:71])[H:69])[H:68])([H:38])[O:37][H:67])([H:35])[O:34][H:66])[H:32])([H:22])[O:21][H:61])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])[H:12])[H:60]', 'molecular_formula': 'C21H26N7O17P3', 'molecule_hash': '67e38f5fa758d9a472fede88283ee69dad1d20c4'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C21H26N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmphbptkmfc_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-s9l86 *** at Thu Aug 8 04:33:28 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-74 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 5.013785983658 -8.982344852449 -19.200152317587 14.003074004430 C 6.267033625315 -6.663086133212 -19.412042804048 12.000000000000 N 8.127362981894 -6.378529835642 -21.142711979461 14.003074004430 C 9.279521990330 -4.096229314761 -21.268853392135 12.000000000000 N 8.841993782440 -2.000237557714 -19.888769758651 14.003074004430 C 6.981281298347 -2.403933956027 -18.211798261947 12.000000000000 C 5.629491004325 -4.630130624750 -17.863632158233 12.000000000000 N 3.865517281505 -4.348431529911 -15.979270560961 14.003074004430 C 4.143361053931 -1.998309133896 -15.199692088380 12.000000000000 N 6.005719285309 -0.739348421089 -16.489746527982 14.003074004430 C 6.777145213109 1.882103153710 -16.086323481541 12.000000000000 H 7.361791247162 2.604406871206 -17.971237221031 1.007825032230 C 8.839416615016 2.201982354994 -14.107131847643 12.000000000000 O 11.268916932013 1.819661776125 -15.134375253645 15.994914619570 P 13.639481289162 1.144599563071 -13.181062523669 30.973761998420 O 15.907571349723 0.869721886790 -14.947607958109 15.994914619570 O 12.830109224511 -1.315351754038 -11.891833428115 15.994914619570 O 13.779152072797 3.432782931590 -11.419076941463 15.994914619570 H 8.568424801039 0.885187505796 -12.528784306497 1.007825032230 C 8.386369541012 4.901981874880 -13.246633683455 12.000000000000 O 9.394615338944 6.610151389160 -15.078003171830 15.994914619570 H 9.256497957953 5.338829887584 -11.423222303301 1.007825032230 C 5.508014926942 5.083617080775 -13.286473005734 12.000000000000 C 4.309360090664 4.341526907556 -10.777925168026 12.000000000000 O 1.640099077580 4.549953172948 -10.962592498710 15.994914619570 P 0.020674097997 5.233908420141 -8.412048592366 30.973761998420 O 0.873563624501 2.793323706470 -6.710669439411 15.994914619570 P 1.204178514411 2.428841797562 -3.655462141518 30.973761998420 O 2.113992220787 -0.530985533319 -3.701394603974 15.994914619570 C 4.353697117019 -1.119414595187 -5.054539524128 12.000000000000 C 4.867068842638 -3.944353908585 -4.886426066273 12.000000000000 H 5.009691608539 -4.514367491134 -2.902203847022 1.007825032230 C 7.160095504305 -4.744135690752 -6.416870789607 12.000000000000 O 8.083422833200 -7.064109366724 -5.382797301116 15.994914619570 H 8.709338700382 -3.375795789046 -6.401382909798 1.007825032230 C 6.021133886154 -5.200774667036 -9.014411570518 12.000000000000 O 7.533393033535 -6.828092924588 -10.502724042463 15.994914619570 H 5.796299417822 -3.399837943725 -10.010141189447 1.007825032230 C 3.472829830200 -6.359188513132 -8.347662779966 12.000000000000 H 3.683047148865 -8.400154162707 -8.076593842054 1.007825032230 N 1.541377342190 -5.832486235985 -10.185624003104 14.003074004430 C 0.001233089641 -3.687046961415 -9.967349840614 12.000000000000 C -1.781684005106 -3.040310253182 -11.651389007933 12.000000000000 C -2.259230506443 -4.625122159393 -13.979457586435 12.000000000000 C -0.514948015157 -6.877745941324 -14.134479273864 12.000000000000 C -0.680548083342 -8.596990685653 -16.293602110772 12.000000000000 N -2.500061023422 -7.940673782828 -18.035566755755 14.003074004430 O 0.706736449865 -10.463999301672 -16.506416168347 15.994914619570 C 1.214849634101 -7.345280756645 -12.327126036205 12.000000000000 O 2.740227566457 -5.262258699413 -5.976342079676 15.994914619570 O -1.365636066175 2.564813510189 -2.415618851178 15.994914619570 O 3.362105414654 4.061903323884 -2.739178541622 15.994914619570 O -2.758051588635 4.999922542138 -9.034888125321 15.994914619570 O 1.059371653217 7.614591402761 -7.222567521823 15.994914619570 H 4.855801853184 6.976039406679 -13.828515359607 1.007825032230 O 4.651895140195 3.332941671073 -15.210271055657 15.994914619570 H 5.435525848705 -10.410992013234 -20.395421107310 1.007825032230 H 3.561342531678 -9.191585798340 -17.974495967972 1.007825032230 H 10.762633030327 -3.935306816859 -22.676969256351 1.007825032230 H 3.056889744247 -1.105397064584 -13.716394069953 1.007825032230 H 11.187449507289 6.238787423295 -15.183359076540 1.007825032230 H 4.969000209119 5.586171957843 -9.263587836806 1.007825032230 H 4.788100559868 2.385281875997 -10.305683530342 1.007825032230 H 4.098959818907 -0.554407416425 -7.027812716456 1.007825032230 H 5.923298931866 -0.046451417665 -4.239135003427 1.007825032230 H 9.539822588655 -7.536081187425 -6.388239061251 1.007825032230 H 9.174182852435 -6.019117638162 -10.700864433286 1.007825032230 H 0.362327488807 -2.555207325438 -8.298496436414 1.007825032230 H -2.907155230737 -1.351636835041 -11.360775591654 1.007825032230 H -4.229576253505 -5.271877871320 -13.955354847753 1.007825032230 H -2.001804096675 -3.434623308939 -15.657388184164 1.007825032230 H -2.780740167707 -8.996891582476 -19.609208429883 1.007825032230 H -3.617920308315 -6.398468289121 -17.826777418501 1.007825032230 H 2.496064983578 -8.943257996503 -12.402788138972 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00203 B = 0.00039 C = 0.00037 [cm^-1] Rotational constants: A = 60.92745 B = 11.72487 C = 11.08211 [MHz] Nuclear repulsion = 7944.224505515841884 Charge = -4 Multiplicity = 1 Electrons = 386 Nalpha = 193 Nbeta = 193 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 346 Number of basis functions: 736 Number of Cartesian functions: 784 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1479457 Total Blocks = 10105 Max Points = 256 Max Functions = 472 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-74 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1395 Number of basis functions: 4275 Number of Cartesian functions: 5086 Spherical Harmonics?: true Max angular momentum: 4 Cached 3.8% of DFT collocation blocks in 0.441 [GiB]. Minimum eigenvalue in the overlap matrix is 6.8117140184E-04. Reciprocal condition number of the overlap matrix is 9.4548804013E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 736 736 ------------------------- Total 736 736 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3502.44764209866480 -3.50245e+03 0.00000e+00 @DF-RKS iter 1: -3499.18202237924697 3.26562e+00 3.63342e-03 ADIIS/DIIS @DF-RKS iter 2: -3477.80553458018630 2.13765e+01 6.75038e-03 ADIIS/DIIS @DF-RKS iter 3: -3433.74627345412273 4.40593e+01 9.08183e-03 ADIIS/DIIS @DF-RKS iter 4: -3501.81983966733196 -6.80736e+01 1.65716e-03 ADIIS/DIIS @DF-RKS iter 5: -3502.31296908609511 -4.93129e-01 9.02149e-04 ADIIS/DIIS @DF-RKS iter 6: -3502.48982657751048 -1.76857e-01 4.48693e-04 ADIIS/DIIS @DF-RKS iter 7: -3502.52579415861601 -3.59676e-02 3.37444e-04 ADIIS/DIIS @DF-RKS iter 8: -3502.55493181477459 -2.91377e-02 1.15383e-04 ADIIS/DIIS @DF-RKS iter 9: -3502.55795409858456 -3.02228e-03 5.14275e-05 DIIS @DF-RKS iter 10: -3502.55853858272076 -5.84484e-04 1.77171e-05 DIIS @DF-RKS iter 11: -3502.55860904228211 -7.04596e-05 7.87399e-06 DIIS @DF-RKS iter 12: -3502.55862438073109 -1.53384e-05 2.12632e-06 DIIS @DF-RKS iter 13: -3502.55862558152967 -1.20080e-06 6.58601e-07 DIIS @DF-RKS iter 14: -3502.55862579207405 -2.10544e-07 2.95087e-07 DIIS @DF-RKS iter 15: -3502.55862593266784 -1.40594e-07 1.42018e-07 DIIS @DF-RKS iter 16: -3502.55862607581821 -1.43150e-07 7.78390e-08 DIIS @DF-RKS iter 17: -3502.55862620828702 -1.32469e-07 6.79092e-08 DIIS @DF-RKS iter 18: -3502.55862639289762 -1.84611e-07 7.15505e-08 DIIS @DF-RKS iter 19: -3502.55862644245281 -4.95552e-08 6.73792e-08 DIIS @DF-RKS iter 20: -3502.55862640083114 4.16217e-08 6.07413e-08 DIIS @DF-RKS iter 21: -3502.55862651471534 -1.13884e-07 7.28147e-08 DIIS @DF-RKS iter 22: -3502.55862664067536 -1.25960e-07 7.96984e-08 DIIS @DF-RKS iter 23: -3502.55862659764807 4.30273e-08 8.00134e-08 DIIS @DF-RKS iter 24: -3502.55862519368111 1.40397e-06 2.86763e-07 DIIS @DF-RKS iter 25: -3502.55862517152354 2.21576e-08 2.93733e-07 DIIS @DF-RKS iter 26: -3502.55862515909530 1.24282e-08 3.20266e-07 DIIS @DF-RKS iter 27: -3502.55862437404630 7.85049e-07 6.00777e-07 DIIS @DF-RKS iter 28: -3502.55862486172737 -4.87681e-07 5.00292e-07 DIIS @DF-RKS iter 29: -3502.55862449284996 3.68877e-07 7.32517e-07 DIIS @DF-RKS iter 30: -3502.55862380761664 6.85233e-07 6.98532e-07 DIIS @DF-RKS iter 31: -3502.55862312634417 6.81272e-07 9.52225e-07 DIIS @DF-RKS iter 32: -3502.55862419234745 -1.06600e-06 3.41669e-07 DIIS @DF-RKS iter 33: -3502.55862354104647 6.51301e-07 5.47037e-07 DIIS @DF-RKS iter 34: -3502.55862368281851 -1.41772e-07 5.44926e-07 DIIS @DF-RKS iter 35: -3502.55862423720964 -5.54391e-07 1.72886e-07 DIIS @DF-RKS iter 36: -3502.55862400282467 2.34385e-07 3.51948e-07 DIIS @DF-RKS iter 37: -3502.55862454628823 -5.43464e-07 1.68193e-07 DIIS @DF-RKS iter 38: -3502.55862415454430 3.91744e-07 1.12811e-07 DIIS @DF-RKS iter 39: -3502.55862390327593 2.51268e-07 1.93456e-07 DIIS @DF-RKS iter 40: -3502.55862281974623 1.08353e-06 6.68202e-07 DIIS @DF-RKS iter 41: -3502.55862333734149 -5.17595e-07 4.56199e-07 DIIS @DF-RKS iter 42: -3502.55862371281046 -3.75469e-07 3.17248e-07 DIIS @DF-RKS iter 43: -3502.55862372303136 -1.02209e-08 2.93618e-07 DIIS @DF-RKS iter 44: -3502.55862351673477 2.06297e-07 3.71385e-07 DIIS @DF-RKS iter 45: -3502.55862372643196 -2.09697e-07 3.03324e-07 DIIS @DF-RKS iter 46: -3502.55862414460671 -4.18175e-07 1.92879e-07 DIIS @DF-RKS iter 47: -3502.55862401949435 1.25112e-07 2.56483e-07 DIIS @DF-RKS iter 48: -3502.55862443597971 -4.16485e-07 2.68727e-07 DIIS @DF-RKS iter 49: -3502.55862405226026 3.83719e-07 2.21080e-07 DIIS @DF-RKS iter 50: -3502.55862379650989 2.55750e-07 3.54401e-07 DIIS @DF-RKS iter 51: -3502.55862376634923 3.01607e-08 3.86091e-07 DIIS @DF-RKS iter 52: -3502.55862384670718 -8.03579e-08 3.51721e-07 DIIS @DF-RKS iter 53: -3502.55862382571695 2.09902e-08 3.56983e-07 DIIS @DF-RKS iter 54: -3502.55862381533916 1.03778e-08 3.58756e-07 DIIS @DF-RKS iter 55: -3502.55862363930282 1.76036e-07 4.09227e-07 DIIS @DF-RKS iter 56: -3502.55862367993086 -4.06280e-08 3.73045e-07 DIIS @DF-RKS iter 57: -3502.55862219867322 1.48126e-06 9.66248e-07 DIIS @DF-RKS iter 58: -3502.55862376711639 -1.56844e-06 3.05990e-07 DIIS @DF-RKS iter 59: -3502.55862423007920 -4.62963e-07 1.70880e-07 DIIS @DF-RKS iter 60: -3502.55862430973684 -7.96576e-08 1.81271e-07 DIIS @DF-RKS iter 61: -3502.55862430903017 7.06677e-10 1.81844e-07 DIIS @DF-RKS iter 62: -3502.55862429218723 1.68429e-08 1.80370e-07 DIIS @DF-RKS iter 63: -3502.55862420431731 8.78699e-08 1.78185e-07 DIIS @DF-RKS iter 64: -3502.55862323070596 9.73611e-07 5.45811e-07 DIIS @DF-RKS iter 65: -3502.55862317483025 5.58757e-08 5.70868e-07 DIIS @DF-RKS iter 66: -3502.55862301087564 1.63955e-07 6.31661e-07 DIIS @DF-RKS iter 67: -3502.55862297193471 3.89409e-08 6.45946e-07 DIIS @DF-RKS iter 68: -3502.55862319986454 -2.27930e-07 5.68587e-07 DIIS @DF-RKS iter 69: -3502.55862321865106 -1.87865e-08 5.62676e-07 DIIS @DF-RKS iter 70: -3502.55862471649971 -1.49785e-06 3.61437e-07 DIIS @DF-RKS iter 71: -3502.55862391145956 8.05040e-07 2.73766e-07 DIIS @DF-RKS iter 72: -3502.55862361743402 2.94026e-07 3.99388e-07 DIIS @DF-RKS iter 73: -3502.55862363241522 -1.49812e-08 3.93794e-07 DIIS @DF-RKS iter 74: -3502.55862300907029 6.23345e-07 6.75625e-07 DIIS @DF-RKS iter 75: -3502.55862389623417 -8.87164e-07 3.16771e-07 DIIS @DF-RKS iter 76: -3502.55862374693652 1.49298e-07 3.83319e-07 DIIS @DF-RKS iter 77: -3502.55862370656496 4.03716e-08 3.96661e-07 DIIS @DF-RKS iter 78: -3502.55862376276173 -5.61968e-08 3.45004e-07 DIIS @DF-RKS iter 79: -3502.55862356681155 1.95950e-07 4.32621e-07 DIIS @DF-RKS iter 80: -3502.55862304284756 5.23964e-07 7.03170e-07 DIIS @DF-RKS iter 81: -3502.55862473214165 -1.68929e-06 4.64798e-07 DIIS @DF-RKS iter 82: -3502.55862374036042 9.91781e-07 4.34664e-07 DIIS @DF-RKS iter 83: -3502.55862354517421 1.95186e-07 4.87852e-07 DIIS @DF-RKS iter 84: -3502.55862343616036 1.09014e-07 5.37493e-07 DIIS @DF-RKS iter 85: -3502.55862362263633 -1.86476e-07 4.82404e-07 DIIS @DF-RKS iter 86: -3502.55862324639565 3.76241e-07 6.38856e-07 DIIS @DF-RKS iter 87: -3502.55862300981880 2.36577e-07 6.76963e-07 DIIS @DF-RKS iter 88: -3502.55862387357047 -8.63752e-07 3.12389e-07 DIIS @DF-RKS iter 89: -3502.55862388698779 -1.34173e-08 2.50121e-07 DIIS @DF-RKS iter 90: -3502.55862411520775 -2.28220e-07 2.16138e-07 DIIS @DF-RKS iter 91: -3502.55862392611107 1.89097e-07 2.52507e-07 DIIS @DF-RKS iter 92: -3502.55862429720537 -3.71094e-07 2.02040e-07 DIIS @DF-RKS iter 93: -3502.55862410437339 1.92832e-07 2.02478e-07 DIIS @DF-RKS iter 94: -3502.55862408578651 1.85869e-08 2.00743e-07 DIIS @DF-RKS iter 95: -3502.55862389631602 1.89470e-07 2.47369e-07 DIIS @DF-RKS iter 96: -3502.55862298655848 9.09758e-07 6.09999e-07 DIIS @DF-RKS iter 97: -3502.55862424652423 -1.25997e-06 2.22560e-07 DIIS @DF-RKS iter 98: -3502.55862426472549 -1.82013e-08 2.39210e-07 DIIS @DF-RKS iter 99: -3502.55862439247085 -1.27745e-07 2.68425e-07 DIIS @DF-RKS iter 100: -3502.55862375595461 6.36516e-07 3.14481e-07 DIIS @DF-RKS iter 101: -3502.55862361702975 1.38925e-07 3.62365e-07 DIIS @DF-RKS iter 102: -3502.55862343072022 1.86310e-07 4.42030e-07 DIIS @DF-RKS iter 103: -3502.55862344785419 -1.71340e-08 4.26343e-07 DIIS @DF-RKS iter 104: -3502.55862327346222 1.74392e-07 5.01174e-07 DIIS @DF-RKS iter 105: -3502.55862328216972 -8.70750e-09 4.95791e-07 DIIS @DF-RKS iter 106: -3502.55862307846382 2.03706e-07 5.78404e-07 DIIS @DF-RKS iter 107: -3502.55862428867295 -1.21021e-06 2.41865e-07 DIIS @DF-RKS iter 108: -3502.55862412421266 1.64460e-07 2.30848e-07 DIIS @DF-RKS iter 109: -3502.55862428453202 -1.60319e-07 2.40958e-07 DIIS @DF-RKS iter 110: -3502.55862464589200 -3.61360e-07 3.59363e-07 DIIS @DF-RKS iter 111: -3502.55862411976295 5.26129e-07 2.27669e-07 DIIS @DF-RKS iter 112: -3502.55862381238876 3.07374e-07 2.97278e-07 DIIS @DF-RKS iter 113: -3502.55862429157287 -4.79184e-07 2.39445e-07 DIIS @DF-RKS iter 114: -3502.55862412637316 1.65200e-07 2.30942e-07 DIIS @DF-RKS iter 115: -3502.55862421125357 -8.48804e-08 2.33065e-07 DIIS @DF-RKS iter 116: -3502.55862447580330 -2.64550e-07 2.94851e-07 DIIS @DF-RKS iter 117: -3502.55862326775195 1.20805e-06 5.33021e-07 DIIS @DF-RKS iter 118: -3502.55862463524227 -1.36749e-06 3.32674e-07 DIIS @DF-RKS iter 119: -3502.55862472639228 -9.11500e-08 3.58265e-07 DIIS @DF-RKS iter 120: -3502.55862477673145 -5.03392e-08 3.70291e-07 DIIS @DF-RKS iter 121: -3502.55862461541346 1.61318e-07 4.07158e-07 DIIS @DF-RKS iter 122: -3502.55862420212725 4.13286e-07 4.06287e-07 DIIS @DF-RKS iter 123: -3502.55862389969070 3.02437e-07 5.03417e-07 DIIS @DF-RKS iter 124: -3502.55862388294554 1.67452e-08 5.02281e-07 DIIS @DF-RKS iter 125: -3502.55862396621160 -8.32661e-08 4.65531e-07 DIIS @DF-RKS iter 126: -3502.55862453206191 -5.65850e-07 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4.47341e-07 DIIS @DF-RKS iter 156: -3502.55862406089591 5.23205e-08 4.46935e-07 DIIS @DF-RKS iter 157: -3502.55862424558245 -1.84687e-07 2.47109e-07 DIIS @DF-RKS iter 158: -3502.55862380299368 4.42589e-07 4.49070e-07 DIIS @DF-RKS iter 159: -3502.55862380394774 -9.54060e-10 4.00999e-07 DIIS @DF-RKS iter 160: -3502.55862373468335 6.92644e-08 3.00584e-07 DIIS @DF-RKS iter 161: -3502.55862383249450 -9.78112e-08 2.25260e-07 DIIS @DF-RKS iter 162: -3502.55862390944640 -7.69519e-08 1.63387e-07 DIIS @DF-RKS iter 163: -3502.55862393741154 -2.79651e-08 1.56365e-07 DIIS @DF-RKS iter 164: -3502.55862393591997 1.49157e-09 1.53025e-07 DIIS @DF-RKS iter 165: -3502.55862509386634 -1.15795e-06 6.50714e-07 DIIS @DF-RKS iter 166: -3502.55862531777620 -2.23910e-07 6.57160e-07 DIIS @DF-RKS iter 167: -3502.55862527353020 4.42460e-08 5.83251e-07 DIIS @DF-RKS iter 168: -3502.55862530667355 -3.31434e-08 6.61196e-07 DIIS @DF-RKS iter 169: -3502.55862470951797 5.97156e-07 3.13800e-07 DIIS @DF-RKS iter 170: 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1.41103e-07 DIIS @DF-RKS iter 185: -3502.55862528605621 -9.66469e-07 7.81643e-07 DIIS @DF-RKS iter 186: -3502.55862484094041 4.45116e-07 6.23905e-07 DIIS @DF-RKS iter 187: -3502.55862466780127 1.73139e-07 7.23619e-07 DIIS @DF-RKS iter 188: -3502.55862438614076 2.81661e-07 4.81808e-07 DIIS @DF-RKS iter 189: -3502.55862459870286 -2.12562e-07 7.52578e-07 DIIS @DF-RKS iter 190: -3502.55862405830521 5.40398e-07 7.18520e-07 DIIS @DF-RKS iter 191: -3502.55862421839629 -1.60091e-07 7.05906e-07 DIIS @DF-RKS iter 192: -3502.55862428800856 -6.96123e-08 5.91730e-07 DIIS @DF-RKS iter 193: -3502.55862391742949 3.70579e-07 9.59777e-07 DIIS @DF-RKS iter 194: -3502.55862224371958 1.67371e-06 1.46532e-06 DIIS @DF-RKS iter 195: -3502.55862389203276 -1.64831e-06 7.31925e-07 DIIS @DF-RKS iter 196: -3502.55862437196356 -4.79931e-07 2.63423e-07 DIIS @DF-RKS iter 197: -3502.55862422579412 1.46169e-07 3.26341e-07 DIIS @DF-RKS iter 198: -3502.55862423736562 -1.15715e-08 3.08328e-07 DIIS @DF-RKS iter 199: -3502.55862423296958 4.39604e-09 3.01861e-07 DIIS @DF-RKS iter 200: -3502.55862450569157 -2.72722e-07 2.42239e-07 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137175832} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Friday, 09 August 2024 12:56AM Process ID: 9090 Host: openff-qca-qm-lw-largemem-5965789fb8-96rtl PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 35, 1.0], [0, 36, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 37, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 38, 1.0], [9, 10, 1.0], [10, 34, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 39, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 40, 1.0], [18, 19, 1.0], [18, 33, 1.0], [18, 34, 1.0], [19, 20, 1.0], [19, 41, 1.0], [19, 42, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 31, 1.0], [21, 32, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 29, 1.0], [23, 30, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 27, 1.0], [25, 28, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:38][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:36])[H:37])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:35]3)([H:34])[C:20]([H:42])([H:43])[O:21][P:22](=[O:33])([O-:32])[O:23][P:24](=[O:31])([O-:30])[O:25][P:26](=[O:29])([O-:27])[O-:28])([H:18])[O:17][H:41])([H:15])[O:14][H:40])[H:12])[H:39]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-7.764634336902652, -11.013536749857574, 0.735017824158181, -5.4678502492328915, -9.764143228274461, 1.0537005466876872, -3.293357794697818, -11.077338922765541, 1.008351036174789, -1.113691167405517, -9.789572673306594, 1.364501154283373, -0.784464772481249, -7.273225284787575, 1.7413011935121605, -3.0042531562199635, -6.017687670418054, 1.7393231008358467, -5.411001314703543, -7.114781660620547, 1.446467743688752, -7.300488436210867, -5.3285295573771565, 1.6266975969797763, -6.078294480991158, -3.163045006189816, 2.0198354217608294, -3.46950985817167, -3.475080775975518, 2.092469926414603, -1.5957939337563323, -1.500054346999444, 2.537378224208583, 0.14058194002977784, -2.5009073155983432, 3.076842935098828, -1.0701687344831814, 0.2489060034789017, 0.2850085675481474, 0.5946560325172919, -0.8858150095860305, -1.541767097187694, -2.86139813586268, 0.7910895482648653, -0.5949496586252319, 0.10901658995900566, 2.513369847375549, 1.6401661700073618, 2.656861976651178, 1.8787518609133413, 2.367249108643262, 0.07854010335162843, 4.217413984659583, 0.4700122055959954, -1.622689324112483, 2.757606965847983, 3.9379798690933843, -3.690644226499502, 4.649422855875033, 3.2935571731024718, -5.4893278376764565, 5.048635653587871, 5.205251510793507, -6.797367123052504, 8.13654890452222, 4.837670696424113, -6.79335657431157, 8.014003312041073, 1.8457624634905316, -6.873000861712793, 8.413055501786035, -1.4226985358533126, -4.551902282162546, 10.352059470043416, -1.7732486985466485, -2.841586594623225, 11.684541670212058, -4.247395145844907, -0.9259771864060775, 13.370730670813526, -2.84941839429883, -1.5851497337192046, 9.48315899258531, -5.676284158354696, -4.7272682922812095, 13.185040543712718, -5.872718534046704, -9.404091510858752, 9.56385731145855, -2.0372789166864416, -6.217418856418124, 5.764437113610724, -2.303098244698353, -4.8293757107696, 9.908433865405419, 5.9136304041665655, -9.380420572107166, 7.962571572537923, 6.051267038157807, -0.5817071233564691, 3.332459823477697, 5.628901006009133, -2.4883642612310317, 0.13318567335320436, 4.438901861121545, -7.643258072681158, -12.79194144173117, 0.0628296390405953, -9.305175347195595, -9.940906102019952, 0.39726773301434787, 0.6048015917006648, -10.926018965781296, 1.3309974782008887, -6.914930917701022, -1.3160565433827816, 2.283218677453866, 0.41886516818263714, 0.14087825315604088, -3.053048695383374, 3.3378523960573774, 1.0019302252824795, 0.8978212103261004, -4.608544089228084, 4.134814124439167, 1.498437335358738, -2.6368821880068203, 6.397485909531501, 2.886421774208078], 'id': 122267937, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:38][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:36])[H:37])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:35]3)([H:34])[C:20]([H:42])([H:43])[O:21][P:22](=[O:33])([O-:32])[O:23][P:24](=[O:31])([O-:30])[O:25][P:26](=[O:29])([O-:27])[O-:28])([H:18])[O:17][H:41])([H:15])[O:14][H:40])[H:12])[H:39]', 'molecular_formula': 'C10H12N5O13P3', 'molecule_hash': '478d420be755bf42e75f39bf0e59abcb6fbe9ace'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C10H12N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'P', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpfqihzzmr_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.1 | | openff.toolkit | 0.14.5 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2023.09.2 |
openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-08-10 12:05 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 136 166 0 16 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 13864 189 272 139 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 75 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175784, 137175785, 137175786, 137175790, 137175793, 137175795, 137175804, 137175826, 137175829, 137175830, 137175836, 137175838, 137175839, 137175917, 137175927, 137175931, 137175933, 137175954, 137175961, 137175962, 137175963, 137175971, 137175973, 137175974, 137175975, 137175977, 137175978, 137175980, 137175994, 137176012, 137176013, 137176020, 137176031, 137176033, 137176034, 137176041, 137176042, 137176043, 137176051, 137176052, 137176054, 137176055, 137176061, 137176072, 137176078, 137176091, 137176092, 137176093, 137176095, 137176096, 137176097, 137176098, 137176107, 137176109, 137176110, 137176127, 137176128, 137176130, 137176132, 137176141, 137176145, 137176156, 137176157, 137176158, 137176166, 137176167, 137176168, 137176169, 137176172, 137176173, 137176174, 137176175, 137176176, 137176178, 137176179} ------------------------------------- ------------------------------------- count : 28 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175794, 137175805, 137175820, 137175821, 137175919, 137175920, 137175926, 137175929, 137175934, 137175935, 137175937, 137175938, 137175940, 137175952, 137175953, 137175991, 137175992, 137175995, 137176032, 137176045, 137176063, 137176073, 137176075, 137176076, 137176077, 137176079, 137176108, 137176129} ------------------------------------- ------------------------------------- count : 15 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175493, 137175495, 137175510, 137175514, 137175764, 137190303, 137230744, 137539280, 137589884, 137631847, 137651266, 137670369, 137682913, 137700882} ------------------------------------- ------------------------------------- count : 3 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700, 137175548} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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, 08 August 2024 04:33AM Process ID: 7762 Host: openff-qca-qm-lw-largemem-5965789fb8-s9l86 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 1.0], [41, 42, 2.0], [41, 67, 1.0], [42, 43, 1.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [43, 70, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 71, 1.0], [46, 72, 1.0], [48, 73, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:59][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:57])[H:58])[N:8]=[C:9]([N:10]2[C@@:11]3([C@@:13]([C@@:20]([C@:23]([O:56]3)([H:55])[C:24]([H:62])([H:63])[O:25][P:26](=[O:54])([O-:53])[O:27][P:28](=[O:52])([O-:51])[O:29][C:30]([H:64])([H:65])[C@@:31]4([C@@:33]([C@@:36]([C@:39]([O:50]4)([H:40])[N:41]5[C:42](=[C:43]([C:44]([C:45](=[C:49]5[H:74])[C:46](=[O:48])[N:47]([H:72])[H:73])([H:70])[H:71])[H:69])[H:68])([H:38])[O:37][H:67])([H:35])[O:34][H:66])[H:32])([H:22])[O:21][H:61])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])[H:12])[H:60]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [5.01378598365803, -8.982344852449199, -19.200152317587182, 6.267033625315226, -6.6630861332121505, -19.412042804048188, 8.127362981894073, -6.378529835642016, -21.142711979461083, 9.27952199032992, -4.096229314761292, -21.26885339213516, 8.84199378243953, -2.000237557713741, -19.88876975865102, 6.981281298346802, -2.403933956026665, -18.211798261947216, 5.629491004324711, -4.630130624749945, -17.863632158232573, 3.8655172815050354, -4.348431529910793, -15.97927056096063, 4.143361053930576, -1.9983091338963925, -15.199692088380308, 6.005719285309108, -0.7393484210892753, -16.48974652798157, 6.777145213108888, 1.882103153709535, -16.086323481540777, 7.3617912471624445, 2.60440687120639, -17.971237221031405, 8.839416615016326, 2.201982354993511, -14.107131847642927, 11.268916932012825, 1.8196617761254807, -15.134375253645022, 13.639481289161532, 1.1445995630709414, -13.181062523668798, 15.907571349722996, 0.8697218867901714, -14.947607958108575, 12.830109224510865, -1.315351754038392, -11.891833428115255, 13.77915207279714, 3.432782931589988, -11.41907694146285, 8.568424801039109, 0.8851875057959578, -12.52878430649747, 8.386369541012394, 4.9019818748800414, -13.246633683455022, 9.39461533894436, 6.610151389160493, -15.078003171830446, 9.256497957953068, 5.33882988758385, -11.423222303300829, 5.508014926942425, 5.0836170807749905, -13.286473005733573, 4.30936009066438, 4.341526907556105, -10.777925168026306, 1.640099077579636, 4.549953172948125, -10.962592498709883, 0.020674097996664025, 5.2339084201407395, -8.412048592365776, 0.8735636245011775, 2.7933237064697005, -6.710669439411413, 1.2041785144106163, 2.4288417975615886, -3.6554621415178628, 2.1139922207868884, -0.5309855333190127, -3.7013946039741046, 4.353697117019042, -1.1194145951865706, -5.054539524127601, 4.867068842637921, -3.9443539085851773, -4.886426066273035, 5.009691608539169, -4.514367491133993, -2.90220384702222, 7.160095504304608, -4.744135690752339, -6.416870789607428, 8.083422833200157, -7.064109366724168, -5.382797301115729, 8.709338700382133, -3.3757957890461845, -6.401382909797701, 6.021133886153775, -5.200774667035823, -9.014411570518478, 7.533393033535367, -6.828092924587565, -10.502724042463495, 5.796299417822367, -3.3998379437248483, -10.010141189446557, 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6.9760394066786215, -13.828515359606945, 4.651895140194843, 3.3329416710728026, -15.210271055656907, 5.435525848704537, -10.410992013233965, -20.39542110730962, 3.56134253167753, -9.191585798340324, -17.974495967972132, 10.762633030326871, -3.9353068168592027, -22.676969256351285, 3.0568897442470684, -1.1053970645835, -13.716394069953004, 11.187449507288807, 6.238787423294865, -15.183359076540107, 4.969000209118701, 5.586171957842622, -9.263587836805774, 4.788100559867545, 2.3852818759967764, -10.305683530341861, 4.098959818907181, -0.5544074164248203, -7.027812716455735, 5.923298931866048, -0.046451417665366666, -4.239135003427041, 9.539822588654701, -7.536081187425277, -6.388239061250896, 9.174182852434676, -6.019117638161892, -10.70086443328571, 0.3623274888065874, -2.555207325438406, -8.298496436413942, -2.9071552307371937, -1.3516368350409473, -11.360775591653992, -4.229576253505213, -5.27187787131978, -13.955354847752508, -2.001804096674686, -3.4346233089390705, -15.65738818416369, -2.780740167706728, -8.99689158247578, -19.609208429882788, -3.6179203083154827, -6.398468289121452, -17.826777418500523, 2.4960649835779805, -8.94325799650314, -12.40278813897193], 'id': 122267987, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:59][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:57])[H:58])[N:8]=[C:9]([N:10]2[C@@:11]3([C@@:13]([C@@:20]([C@:23]([O:56]3)([H:55])[C:24]([H:62])([H:63])[O:25][P:26](=[O:54])([O-:53])[O:27][P:28](=[O:52])([O-:51])[O:29][C:30]([H:64])([H:65])[C@@:31]4([C@@:33]([C@@:36]([C@:39]([O:50]4)([H:40])[N:41]5[C:42](=[C:43]([C:44]([C:45](=[C:49]5[H:74])[C:46](=[O:48])[N:47]([H:72])[H:73])([H:70])[H:71])[H:69])[H:68])([H:38])[O:37][H:67])([H:35])[O:34][H:66])[H:32])([H:22])[O:21][H:61])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])[H:12])[H:60]', 'molecular_formula': 'C21H26N7O17P3', 'molecule_hash': '67e38f5fa758d9a472fede88283ee69dad1d20c4'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C21H26N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmphbptkmfc_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-s9l86 *** at Thu Aug 8 04:33:28 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-74 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 5.013785983658 -8.982344852449 -19.200152317587 14.003074004430 C 6.267033625315 -6.663086133212 -19.412042804048 12.000000000000 N 8.127362981894 -6.378529835642 -21.142711979461 14.003074004430 C 9.279521990330 -4.096229314761 -21.268853392135 12.000000000000 N 8.841993782440 -2.000237557714 -19.888769758651 14.003074004430 C 6.981281298347 -2.403933956027 -18.211798261947 12.000000000000 C 5.629491004325 -4.630130624750 -17.863632158233 12.000000000000 N 3.865517281505 -4.348431529911 -15.979270560961 14.003074004430 C 4.143361053931 -1.998309133896 -15.199692088380 12.000000000000 N 6.005719285309 -0.739348421089 -16.489746527982 14.003074004430 C 6.777145213109 1.882103153710 -16.086323481541 12.000000000000 H 7.361791247162 2.604406871206 -17.971237221031 1.007825032230 C 8.839416615016 2.201982354994 -14.107131847643 12.000000000000 O 11.268916932013 1.819661776125 -15.134375253645 15.994914619570 P 13.639481289162 1.144599563071 -13.181062523669 30.973761998420 O 15.907571349723 0.869721886790 -14.947607958109 15.994914619570 O 12.830109224511 -1.315351754038 -11.891833428115 15.994914619570 O 13.779152072797 3.432782931590 -11.419076941463 15.994914619570 H 8.568424801039 0.885187505796 -12.528784306497 1.007825032230 C 8.386369541012 4.901981874880 -13.246633683455 12.000000000000 O 9.394615338944 6.610151389160 -15.078003171830 15.994914619570 H 9.256497957953 5.338829887584 -11.423222303301 1.007825032230 C 5.508014926942 5.083617080775 -13.286473005734 12.000000000000 C 4.309360090664 4.341526907556 -10.777925168026 12.000000000000 O 1.640099077580 4.549953172948 -10.962592498710 15.994914619570 P 0.020674097997 5.233908420141 -8.412048592366 30.973761998420 O 0.873563624501 2.793323706470 -6.710669439411 15.994914619570 P 1.204178514411 2.428841797562 -3.655462141518 30.973761998420 O 2.113992220787 -0.530985533319 -3.701394603974 15.994914619570 C 4.353697117019 -1.119414595187 -5.054539524128 12.000000000000 C 4.867068842638 -3.944353908585 -4.886426066273 12.000000000000 H 5.009691608539 -4.514367491134 -2.902203847022 1.007825032230 C 7.160095504305 -4.744135690752 -6.416870789607 12.000000000000 O 8.083422833200 -7.064109366724 -5.382797301116 15.994914619570 H 8.709338700382 -3.375795789046 -6.401382909798 1.007825032230 C 6.021133886154 -5.200774667036 -9.014411570518 12.000000000000 O 7.533393033535 -6.828092924588 -10.502724042463 15.994914619570 H 5.796299417822 -3.399837943725 -10.010141189447 1.007825032230 C 3.472829830200 -6.359188513132 -8.347662779966 12.000000000000 H 3.683047148865 -8.400154162707 -8.076593842054 1.007825032230 N 1.541377342190 -5.832486235985 -10.185624003104 14.003074004430 C 0.001233089641 -3.687046961415 -9.967349840614 12.000000000000 C -1.781684005106 -3.040310253182 -11.651389007933 12.000000000000 C -2.259230506443 -4.625122159393 -13.979457586435 12.000000000000 C -0.514948015157 -6.877745941324 -14.134479273864 12.000000000000 C -0.680548083342 -8.596990685653 -16.293602110772 12.000000000000 N -2.500061023422 -7.940673782828 -18.035566755755 14.003074004430 O 0.706736449865 -10.463999301672 -16.506416168347 15.994914619570 C 1.214849634101 -7.345280756645 -12.327126036205 12.000000000000 O 2.740227566457 -5.262258699413 -5.976342079676 15.994914619570 O -1.365636066175 2.564813510189 -2.415618851178 15.994914619570 O 3.362105414654 4.061903323884 -2.739178541622 15.994914619570 O -2.758051588635 4.999922542138 -9.034888125321 15.994914619570 O 1.059371653217 7.614591402761 -7.222567521823 15.994914619570 H 4.855801853184 6.976039406679 -13.828515359607 1.007825032230 O 4.651895140195 3.332941671073 -15.210271055657 15.994914619570 H 5.435525848705 -10.410992013234 -20.395421107310 1.007825032230 H 3.561342531678 -9.191585798340 -17.974495967972 1.007825032230 H 10.762633030327 -3.935306816859 -22.676969256351 1.007825032230 H 3.056889744247 -1.105397064584 -13.716394069953 1.007825032230 H 11.187449507289 6.238787423295 -15.183359076540 1.007825032230 H 4.969000209119 5.586171957843 -9.263587836806 1.007825032230 H 4.788100559868 2.385281875997 -10.305683530342 1.007825032230 H 4.098959818907 -0.554407416425 -7.027812716456 1.007825032230 H 5.923298931866 -0.046451417665 -4.239135003427 1.007825032230 H 9.539822588655 -7.536081187425 -6.388239061251 1.007825032230 H 9.174182852435 -6.019117638162 -10.700864433286 1.007825032230 H 0.362327488807 -2.555207325438 -8.298496436414 1.007825032230 H -2.907155230737 -1.351636835041 -11.360775591654 1.007825032230 H -4.229576253505 -5.271877871320 -13.955354847753 1.007825032230 H -2.001804096675 -3.434623308939 -15.657388184164 1.007825032230 H -2.780740167707 -8.996891582476 -19.609208429883 1.007825032230 H -3.617920308315 -6.398468289121 -17.826777418501 1.007825032230 H 2.496064983578 -8.943257996503 -12.402788138972 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00203 B = 0.00039 C = 0.00037 [cm^-1] Rotational constants: A = 60.92745 B = 11.72487 C = 11.08211 [MHz] Nuclear repulsion = 7944.224505515841884 Charge = -4 Multiplicity = 1 Electrons = 386 Nalpha = 193 Nbeta = 193 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 346 Number of basis functions: 736 Number of Cartesian functions: 784 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1479457 Total Blocks = 10105 Max Points = 256 Max Functions = 472 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-74 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1395 Number of basis functions: 4275 Number of Cartesian functions: 5086 Spherical Harmonics?: true Max angular momentum: 4 Cached 3.8% of DFT collocation blocks in 0.441 [GiB]. Minimum eigenvalue in the overlap matrix is 6.8117140184E-04. Reciprocal condition number of the overlap matrix is 9.4548804013E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 736 736 ------------------------- Total 736 736 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3502.44764209866480 -3.50245e+03 0.00000e+00 @DF-RKS iter 1: -3499.18202237924697 3.26562e+00 3.63342e-03 ADIIS/DIIS @DF-RKS iter 2: -3477.80553458018630 2.13765e+01 6.75038e-03 ADIIS/DIIS @DF-RKS iter 3: -3433.74627345412273 4.40593e+01 9.08183e-03 ADIIS/DIIS @DF-RKS iter 4: -3501.81983966733196 -6.80736e+01 1.65716e-03 ADIIS/DIIS @DF-RKS iter 5: -3502.31296908609511 -4.93129e-01 9.02149e-04 ADIIS/DIIS @DF-RKS iter 6: -3502.48982657751048 -1.76857e-01 4.48693e-04 ADIIS/DIIS @DF-RKS iter 7: -3502.52579415861601 -3.59676e-02 3.37444e-04 ADIIS/DIIS @DF-RKS iter 8: -3502.55493181477459 -2.91377e-02 1.15383e-04 ADIIS/DIIS @DF-RKS iter 9: -3502.55795409858456 -3.02228e-03 5.14275e-05 DIIS @DF-RKS iter 10: -3502.55853858272076 -5.84484e-04 1.77171e-05 DIIS @DF-RKS iter 11: -3502.55860904228211 -7.04596e-05 7.87399e-06 DIIS @DF-RKS iter 12: -3502.55862438073109 -1.53384e-05 2.12632e-06 DIIS @DF-RKS iter 13: -3502.55862558152967 -1.20080e-06 6.58601e-07 DIIS @DF-RKS iter 14: -3502.55862579207405 -2.10544e-07 2.95087e-07 DIIS @DF-RKS iter 15: -3502.55862593266784 -1.40594e-07 1.42018e-07 DIIS @DF-RKS iter 16: -3502.55862607581821 -1.43150e-07 7.78390e-08 DIIS @DF-RKS iter 17: -3502.55862620828702 -1.32469e-07 6.79092e-08 DIIS @DF-RKS iter 18: -3502.55862639289762 -1.84611e-07 7.15505e-08 DIIS @DF-RKS iter 19: -3502.55862644245281 -4.95552e-08 6.73792e-08 DIIS @DF-RKS iter 20: -3502.55862640083114 4.16217e-08 6.07413e-08 DIIS @DF-RKS iter 21: -3502.55862651471534 -1.13884e-07 7.28147e-08 DIIS @DF-RKS iter 22: -3502.55862664067536 -1.25960e-07 7.96984e-08 DIIS @DF-RKS iter 23: -3502.55862659764807 4.30273e-08 8.00134e-08 DIIS @DF-RKS iter 24: -3502.55862519368111 1.40397e-06 2.86763e-07 DIIS @DF-RKS iter 25: -3502.55862517152354 2.21576e-08 2.93733e-07 DIIS @DF-RKS iter 26: -3502.55862515909530 1.24282e-08 3.20266e-07 DIIS @DF-RKS iter 27: -3502.55862437404630 7.85049e-07 6.00777e-07 DIIS @DF-RKS iter 28: -3502.55862486172737 -4.87681e-07 5.00292e-07 DIIS @DF-RKS iter 29: -3502.55862449284996 3.68877e-07 7.32517e-07 DIIS @DF-RKS iter 30: -3502.55862380761664 6.85233e-07 6.98532e-07 DIIS @DF-RKS iter 31: -3502.55862312634417 6.81272e-07 9.52225e-07 DIIS @DF-RKS iter 32: -3502.55862419234745 -1.06600e-06 3.41669e-07 DIIS @DF-RKS iter 33: -3502.55862354104647 6.51301e-07 5.47037e-07 DIIS @DF-RKS iter 34: -3502.55862368281851 -1.41772e-07 5.44926e-07 DIIS @DF-RKS iter 35: -3502.55862423720964 -5.54391e-07 1.72886e-07 DIIS @DF-RKS iter 36: -3502.55862400282467 2.34385e-07 3.51948e-07 DIIS @DF-RKS iter 37: -3502.55862454628823 -5.43464e-07 1.68193e-07 DIIS @DF-RKS iter 38: -3502.55862415454430 3.91744e-07 1.12811e-07 DIIS @DF-RKS iter 39: -3502.55862390327593 2.51268e-07 1.93456e-07 DIIS @DF-RKS iter 40: -3502.55862281974623 1.08353e-06 6.68202e-07 DIIS @DF-RKS iter 41: -3502.55862333734149 -5.17595e-07 4.56199e-07 DIIS @DF-RKS iter 42: -3502.55862371281046 -3.75469e-07 3.17248e-07 DIIS @DF-RKS iter 43: -3502.55862372303136 -1.02209e-08 2.93618e-07 DIIS @DF-RKS iter 44: -3502.55862351673477 2.06297e-07 3.71385e-07 DIIS @DF-RKS iter 45: -3502.55862372643196 -2.09697e-07 3.03324e-07 DIIS @DF-RKS iter 46: -3502.55862414460671 -4.18175e-07 1.92879e-07 DIIS @DF-RKS iter 47: -3502.55862401949435 1.25112e-07 2.56483e-07 DIIS @DF-RKS iter 48: -3502.55862443597971 -4.16485e-07 2.68727e-07 DIIS @DF-RKS iter 49: -3502.55862405226026 3.83719e-07 2.21080e-07 DIIS @DF-RKS iter 50: -3502.55862379650989 2.55750e-07 3.54401e-07 DIIS @DF-RKS iter 51: -3502.55862376634923 3.01607e-08 3.86091e-07 DIIS @DF-RKS iter 52: -3502.55862384670718 -8.03579e-08 3.51721e-07 DIIS @DF-RKS iter 53: -3502.55862382571695 2.09902e-08 3.56983e-07 DIIS @DF-RKS iter 54: -3502.55862381533916 1.03778e-08 3.58756e-07 DIIS @DF-RKS iter 55: -3502.55862363930282 1.76036e-07 4.09227e-07 DIIS @DF-RKS iter 56: -3502.55862367993086 -4.06280e-08 3.73045e-07 DIIS @DF-RKS iter 57: -3502.55862219867322 1.48126e-06 9.66248e-07 DIIS @DF-RKS iter 58: -3502.55862376711639 -1.56844e-06 3.05990e-07 DIIS @DF-RKS iter 59: -3502.55862423007920 -4.62963e-07 1.70880e-07 DIIS @DF-RKS iter 60: -3502.55862430973684 -7.96576e-08 1.81271e-07 DIIS @DF-RKS iter 61: -3502.55862430903017 7.06677e-10 1.81844e-07 DIIS @DF-RKS iter 62: -3502.55862429218723 1.68429e-08 1.80370e-07 DIIS @DF-RKS iter 63: -3502.55862420431731 8.78699e-08 1.78185e-07 DIIS @DF-RKS iter 64: -3502.55862323070596 9.73611e-07 5.45811e-07 DIIS @DF-RKS iter 65: -3502.55862317483025 5.58757e-08 5.70868e-07 DIIS @DF-RKS iter 66: -3502.55862301087564 1.63955e-07 6.31661e-07 DIIS @DF-RKS iter 67: -3502.55862297193471 3.89409e-08 6.45946e-07 DIIS @DF-RKS iter 68: -3502.55862319986454 -2.27930e-07 5.68587e-07 DIIS @DF-RKS iter 69: -3502.55862321865106 -1.87865e-08 5.62676e-07 DIIS @DF-RKS iter 70: -3502.55862471649971 -1.49785e-06 3.61437e-07 DIIS @DF-RKS iter 71: -3502.55862391145956 8.05040e-07 2.73766e-07 DIIS @DF-RKS iter 72: -3502.55862361743402 2.94026e-07 3.99388e-07 DIIS @DF-RKS iter 73: -3502.55862363241522 -1.49812e-08 3.93794e-07 DIIS @DF-RKS iter 74: -3502.55862300907029 6.23345e-07 6.75625e-07 DIIS @DF-RKS iter 75: -3502.55862389623417 -8.87164e-07 3.16771e-07 DIIS @DF-RKS iter 76: -3502.55862374693652 1.49298e-07 3.83319e-07 DIIS @DF-RKS iter 77: -3502.55862370656496 4.03716e-08 3.96661e-07 DIIS @DF-RKS iter 78: -3502.55862376276173 -5.61968e-08 3.45004e-07 DIIS @DF-RKS iter 79: -3502.55862356681155 1.95950e-07 4.32621e-07 DIIS @DF-RKS iter 80: -3502.55862304284756 5.23964e-07 7.03170e-07 DIIS @DF-RKS iter 81: -3502.55862473214165 -1.68929e-06 4.64798e-07 DIIS @DF-RKS iter 82: -3502.55862374036042 9.91781e-07 4.34664e-07 DIIS @DF-RKS iter 83: -3502.55862354517421 1.95186e-07 4.87852e-07 DIIS @DF-RKS iter 84: -3502.55862343616036 1.09014e-07 5.37493e-07 DIIS @DF-RKS iter 85: -3502.55862362263633 -1.86476e-07 4.82404e-07 DIIS @DF-RKS iter 86: -3502.55862324639565 3.76241e-07 6.38856e-07 DIIS @DF-RKS iter 87: -3502.55862300981880 2.36577e-07 6.76963e-07 DIIS @DF-RKS iter 88: -3502.55862387357047 -8.63752e-07 3.12389e-07 DIIS @DF-RKS iter 89: -3502.55862388698779 -1.34173e-08 2.50121e-07 DIIS @DF-RKS iter 90: -3502.55862411520775 -2.28220e-07 2.16138e-07 DIIS @DF-RKS iter 91: -3502.55862392611107 1.89097e-07 2.52507e-07 DIIS @DF-RKS iter 92: -3502.55862429720537 -3.71094e-07 2.02040e-07 DIIS @DF-RKS iter 93: -3502.55862410437339 1.92832e-07 2.02478e-07 DIIS @DF-RKS iter 94: -3502.55862408578651 1.85869e-08 2.00743e-07 DIIS @DF-RKS iter 95: -3502.55862389631602 1.89470e-07 2.47369e-07 DIIS @DF-RKS iter 96: -3502.55862298655848 9.09758e-07 6.09999e-07 DIIS @DF-RKS iter 97: -3502.55862424652423 -1.25997e-06 2.22560e-07 DIIS @DF-RKS iter 98: -3502.55862426472549 -1.82013e-08 2.39210e-07 DIIS @DF-RKS iter 99: -3502.55862439247085 -1.27745e-07 2.68425e-07 DIIS @DF-RKS iter 100: -3502.55862375595461 6.36516e-07 3.14481e-07 DIIS @DF-RKS iter 101: -3502.55862361702975 1.38925e-07 3.62365e-07 DIIS @DF-RKS iter 102: -3502.55862343072022 1.86310e-07 4.42030e-07 DIIS @DF-RKS iter 103: -3502.55862344785419 -1.71340e-08 4.26343e-07 DIIS @DF-RKS iter 104: -3502.55862327346222 1.74392e-07 5.01174e-07 DIIS @DF-RKS iter 105: -3502.55862328216972 -8.70750e-09 4.95791e-07 DIIS @DF-RKS iter 106: -3502.55862307846382 2.03706e-07 5.78404e-07 DIIS @DF-RKS iter 107: -3502.55862428867295 -1.21021e-06 2.41865e-07 DIIS @DF-RKS iter 108: -3502.55862412421266 1.64460e-07 2.30848e-07 DIIS @DF-RKS iter 109: -3502.55862428453202 -1.60319e-07 2.40958e-07 DIIS @DF-RKS iter 110: -3502.55862464589200 -3.61360e-07 3.59363e-07 DIIS @DF-RKS iter 111: -3502.55862411976295 5.26129e-07 2.27669e-07 DIIS @DF-RKS iter 112: 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1.41103e-07 DIIS @DF-RKS iter 185: -3502.55862528605621 -9.66469e-07 7.81643e-07 DIIS @DF-RKS iter 186: -3502.55862484094041 4.45116e-07 6.23905e-07 DIIS @DF-RKS iter 187: -3502.55862466780127 1.73139e-07 7.23619e-07 DIIS @DF-RKS iter 188: -3502.55862438614076 2.81661e-07 4.81808e-07 DIIS @DF-RKS iter 189: -3502.55862459870286 -2.12562e-07 7.52578e-07 DIIS @DF-RKS iter 190: -3502.55862405830521 5.40398e-07 7.18520e-07 DIIS @DF-RKS iter 191: -3502.55862421839629 -1.60091e-07 7.05906e-07 DIIS @DF-RKS iter 192: -3502.55862428800856 -6.96123e-08 5.91730e-07 DIIS @DF-RKS iter 193: -3502.55862391742949 3.70579e-07 9.59777e-07 DIIS @DF-RKS iter 194: -3502.55862224371958 1.67371e-06 1.46532e-06 DIIS @DF-RKS iter 195: -3502.55862389203276 -1.64831e-06 7.31925e-07 DIIS @DF-RKS iter 196: -3502.55862437196356 -4.79931e-07 2.63423e-07 DIIS @DF-RKS iter 197: -3502.55862422579412 1.46169e-07 3.26341e-07 DIIS @DF-RKS iter 198: -3502.55862423736562 -1.15715e-08 3.08328e-07 DIIS @DF-RKS iter 199: -3502.55862423296958 4.39604e-09 3.01861e-07 DIIS @DF-RKS iter 200: -3502.55862450569157 -2.72722e-07 2.42239e-07 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137175832} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Friday, 02 August 2024 02:34AM Process ID: 511 Host: openff-qca-qm-lw-standard-7cb547f4c-bs6l2 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [6.640808599105957, 0.3022551646886008, -18.808028603123994, 6.097674073417653, 1.2982711778309066, -16.488114878400932, 8.001978682732055, 2.177204227650037, -15.042222816337198, 7.414492514544036, 3.0678998958611494, -12.728317262505266, 5.151001261491075, 3.245931168152214, -11.619506216527906, 3.2876116126634325, 2.3801507777795528, -13.119048683026385, 3.609344022579051, 1.3781012515960496, -15.553633334321265, 1.3177051071636052, 0.6211051085244238, -16.568921562624503, -0.3492226123698756, 1.14800601923727, -14.789797420130045, 0.7309068287902162, 2.235242632400653, -12.655911478541235, -0.6025270566456487, 3.053896752982838, -10.38181466097303, 0.8143510897229387, 3.1557874169750266, -8.87121065203819, -1.8809064991498645, 5.659095793130448, -10.620644186325123, -0.13824900034539084, 7.583384365156887, -9.844051236829776, -2.5248552978462397, 5.969089554081943, -12.558401531718083, -4.164894325750177, 5.366155664170744, -8.852358281848495, -3.420244339693197, 5.794827787231516, -6.279570385820529, -5.725987712259146, 6.634270238301356, -9.337422322579547, -4.888665375086265, 2.618269333892794, -9.323382222371889, -6.747087124053842, 2.343957000074812, -11.487914138489772, -7.232974700748358, -0.23591560252272756, -11.863244538791609, -9.714288749328126, -0.7720054165857657, -13.864072706041712, -11.920251603152295, 0.2866230862388703, -11.896355952620324, -14.606361679033341, 1.895569209893808, -12.192113025871311, -15.274479632705749, 1.9118223625801811, -9.032811213593874, -14.470993922288327, 4.000987839356937, -7.568515524905424, -13.837296080699334, 2.9417610345390752, -4.940162637729793, -13.689301928321875, 4.509112667654093, -3.5719640861773523, -15.811769683806284, 1.3471098694008163, -4.09194291426794, -11.2413014593882, 1.6228572707821274, -5.103299909347263, -11.278907285469362, 0.3445635824769639, -6.729964406559077, -9.357246615148, 3.5120625335569082, -5.708674966349915, -10.219768928928398, 0.27083652005423275, -2.73093956992731, -9.716124514895753, 1.7866159070 --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.1 | | openff.toolkit | 0.14.5 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2023.09.2 |
openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-08-11 12:05 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 138 155 0 25 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 14172 177 223 150 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 75 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175784, 137175785, 137175786, 137175790, 137175793, 137175795, 137175804, 137175826, 137175829, 137175830, 137175836, 137175838, 137175839, 137175917, 137175927, 137175931, 137175933, 137175954, 137175961, 137175962, 137175963, 137175971, 137175973, 137175974, 137175975, 137175977, 137175978, 137175980, 137175994, 137176012, 137176013, 137176020, 137176031, 137176033, 137176034, 137176041, 137176042, 137176043, 137176051, 137176052, 137176054, 137176055, 137176061, 137176072, 137176078, 137176091, 137176092, 137176093, 137176095, 137176096, 137176097, 137176098, 137176107, 137176109, 137176110, 137176127, 137176128, 137176130, 137176132, 137176141, 137176145, 137176156, 137176157, 137176158, 137176166, 137176167, 137176168, 137176169, 137176172, 137176173, 137176174, 137176175, 137176176, 137176178, 137176179} ------------------------------------- ------------------------------------- count : 28 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175794, 137175805, 137175820, 137175821, 137175919, 137175920, 137175926, 137175929, 137175934, 137175935, 137175937, 137175938, 137175940, 137175952, 137175953, 137175991, 137175992, 137175995, 137176032, 137176045, 137176063, 137176073, 137176075, 137176076, 137176077, 137176079, 137176108, 137176129} ------------------------------------- ------------------------------------- count : 23 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175488, 137175493, 137175495, 137175510, 137175519, 137175673, 137175764, 137190303, 137230744, 137539280, 137585506, 137589884, 137631847, 137649241, 137651266, 137670369, 137679509, 137682913, 137690811, 137706489, 137714593, 137724592} ------------------------------------- ------------------------------------- count : 3 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700, 137175548} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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, 08 August 2024 04:33AM Process ID: 7762 Host: openff-qca-qm-lw-largemem-5965789fb8-s9l86 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 1.0], [41, 42, 2.0], [41, 67, 1.0], [42, 43, 1.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [43, 70, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 71, 1.0], [46, 72, 1.0], [48, 73, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:59][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:57])[H:58])[N:8]=[C:9]([N:10]2[C@@:11]3([C@@:13]([C@@:20]([C@:23]([O:56]3)([H:55])[C:24]([H:62])([H:63])[O:25][P:26](=[O:54])([O-:53])[O:27][P:28](=[O:52])([O-:51])[O:29][C:30]([H:64])([H:65])[C@@:31]4([C@@:33]([C@@:36]([C@:39]([O:50]4)([H:40])[N:41]5[C:42](=[C:43]([C:44]([C:45](=[C:49]5[H:74])[C:46](=[O:48])[N:47]([H:72])[H:73])([H:70])[H:71])[H:69])[H:68])([H:38])[O:37][H:67])([H:35])[O:34][H:66])[H:32])([H:22])[O:21][H:61])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])[H:12])[H:60]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [5.01378598365803, -8.982344852449199, -19.200152317587182, 6.267033625315226, -6.6630861332121505, -19.412042804048188, 8.127362981894073, -6.378529835642016, -21.142711979461083, 9.27952199032992, -4.096229314761292, -21.26885339213516, 8.84199378243953, -2.000237557713741, 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5.33882988758385, -11.423222303300829, 5.508014926942425, 5.0836170807749905, -13.286473005733573, 4.30936009066438, 4.341526907556105, -10.777925168026306, 1.640099077579636, 4.549953172948125, -10.962592498709883, 0.020674097996664025, 5.2339084201407395, -8.412048592365776, 0.8735636245011775, 2.7933237064697005, -6.710669439411413, 1.2041785144106163, 2.4288417975615886, -3.6554621415178628, 2.1139922207868884, -0.5309855333190127, -3.7013946039741046, 4.353697117019042, -1.1194145951865706, -5.054539524127601, 4.867068842637921, -3.9443539085851773, -4.886426066273035, 5.009691608539169, -4.514367491133993, -2.90220384702222, 7.160095504304608, -4.744135690752339, -6.416870789607428, 8.083422833200157, -7.064109366724168, -5.382797301115729, 8.709338700382133, -3.3757957890461845, -6.401382909797701, 6.021133886153775, -5.200774667035823, -9.014411570518478, 7.533393033535367, -6.828092924587565, -10.502724042463495, 5.796299417822367, -3.3998379437248483, -10.010141189446557, 3.472829830199857, -6.359188513132027, -8.347662779966088, 3.6830471488649943, -8.400154162706619, -8.076593842054434, 1.541377342190377, -5.832486235984801, -10.185624003104122, 0.001233089640848851, -3.687046961414666, -9.967349840614373, -1.7816840051058347, -3.04031025318189, -11.651389007933293, -2.259230506442759, -4.625122159392783, -13.979457586435249, -0.5149480151566561, -6.877745941323846, -14.13447927386426, -0.680548083341684, -8.59699068565336, -16.293602110771676, -2.5000610234218645, -7.940673782827782, -18.035566755754846, 0.706736449865053, -10.463999301672336, -16.506416168346608, 1.2148496341008952, -7.345280756645266, -12.327126036204987, 2.7402275664569933, -5.26225869941309, -5.97634207967622, -1.3656360661748255, 2.5648135101890652, -2.415618851178186, 3.362105414653633, 4.061903323884481, -2.7391785416217385, -2.758051588635407, 4.9999225421383295, -9.034888125320974, 1.0593716532172508, 7.614591402761146, -7.222567521822892, 4.855801853184272, 6.9760394066786215, -13.828515359606945, 4.651895140194843, 3.3329416710728026, -15.210271055656907, 5.435525848704537, -10.410992013233965, -20.39542110730962, 3.56134253167753, -9.191585798340324, -17.974495967972132, 10.762633030326871, -3.9353068168592027, -22.676969256351285, 3.0568897442470684, -1.1053970645835, -13.716394069953004, 11.187449507288807, 6.238787423294865, -15.183359076540107, 4.969000209118701, 5.586171957842622, -9.263587836805774, 4.788100559867545, 2.3852818759967764, -10.305683530341861, 4.098959818907181, -0.5544074164248203, -7.027812716455735, 5.923298931866048, -0.046451417665366666, -4.239135003427041, 9.539822588654701, -7.536081187425277, -6.388239061250896, 9.174182852434676, -6.019117638161892, -10.70086443328571, 0.3623274888065874, -2.555207325438406, -8.298496436413942, -2.9071552307371937, -1.3516368350409473, -11.360775591653992, -4.229576253505213, -5.27187787131978, -13.955354847752508, -2.001804096674686, -3.4346233089390705, -15.65738818416369, -2.780740167706728, -8.99689158247578, -19.609208429882788, -3.6179203083154827, -6.398468289121452, -17.826777418500523, 2.4960649835779805, -8.94325799650314, -12.40278813897193], 'id': 122267987, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:59][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:57])[H:58])[N:8]=[C:9]([N:10]2[C@@:11]3([C@@:13]([C@@:20]([C@:23]([O:56]3)([H:55])[C:24]([H:62])([H:63])[O:25][P:26](=[O:54])([O-:53])[O:27][P:28](=[O:52])([O-:51])[O:29][C:30]([H:64])([H:65])[C@@:31]4([C@@:33]([C@@:36]([C@:39]([O:50]4)([H:40])[N:41]5[C:42](=[C:43]([C:44]([C:45](=[C:49]5[H:74])[C:46](=[O:48])[N:47]([H:72])[H:73])([H:70])[H:71])[H:69])[H:68])([H:38])[O:37][H:67])([H:35])[O:34][H:66])[H:32])([H:22])[O:21][H:61])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])[H:12])[H:60]', 'molecular_formula': 'C21H26N7O17P3', 'molecule_hash': '67e38f5fa758d9a472fede88283ee69dad1d20c4'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C21H26N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmphbptkmfc_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-s9l86 *** at Thu Aug 8 04:33:28 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-74 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 5.013785983658 -8.982344852449 -19.200152317587 14.003074004430 C 6.267033625315 -6.663086133212 -19.412042804048 12.000000000000 N 8.127362981894 -6.378529835642 -21.142711979461 14.003074004430 C 9.279521990330 -4.096229314761 -21.268853392135 12.000000000000 N 8.841993782440 -2.000237557714 -19.888769758651 14.003074004430 C 6.981281298347 -2.403933956027 -18.211798261947 12.000000000000 C 5.629491004325 -4.630130624750 -17.863632158233 12.000000000000 N 3.865517281505 -4.348431529911 -15.979270560961 14.003074004430 C 4.143361053931 -1.998309133896 -15.199692088380 12.000000000000 N 6.005719285309 -0.739348421089 -16.489746527982 14.003074004430 C 6.777145213109 1.882103153710 -16.086323481541 12.000000000000 H 7.361791247162 2.604406871206 -17.971237221031 1.007825032230 C 8.839416615016 2.201982354994 -14.107131847643 12.000000000000 O 11.268916932013 1.819661776125 -15.134375253645 15.994914619570 P 13.639481289162 1.144599563071 -13.181062523669 30.973761998420 O 15.907571349723 0.869721886790 -14.947607958109 15.994914619570 O 12.830109224511 -1.315351754038 -11.891833428115 15.994914619570 O 13.779152072797 3.432782931590 -11.419076941463 15.994914619570 H 8.568424801039 0.885187505796 -12.528784306497 1.007825032230 C 8.386369541012 4.901981874880 -13.246633683455 12.000000000000 O 9.394615338944 6.610151389160 -15.078003171830 15.994914619570 H 9.256497957953 5.338829887584 -11.423222303301 1.007825032230 C 5.508014926942 5.083617080775 -13.286473005734 12.000000000000 C 4.309360090664 4.341526907556 -10.777925168026 12.000000000000 O 1.640099077580 4.549953172948 -10.962592498710 15.994914619570 P 0.020674097997 5.233908420141 -8.412048592366 30.973761998420 O 0.873563624501 2.793323706470 -6.710669439411 15.994914619570 P 1.204178514411 2.428841797562 -3.655462141518 30.973761998420 O 2.113992220787 -0.530985533319 -3.701394603974 15.994914619570 C 4.353697117019 -1.119414595187 -5.054539524128 12.000000000000 C 4.867068842638 -3.944353908585 -4.886426066273 12.000000000000 H 5.009691608539 -4.514367491134 -2.902203847022 1.007825032230 C 7.160095504305 -4.744135690752 -6.416870789607 12.000000000000 O 8.083422833200 -7.064109366724 -5.382797301116 15.994914619570 H 8.709338700382 -3.375795789046 -6.401382909798 1.007825032230 C 6.021133886154 -5.200774667036 -9.014411570518 12.000000000000 O 7.533393033535 -6.828092924588 -10.502724042463 15.994914619570 H 5.796299417822 -3.399837943725 -10.010141189447 1.007825032230 C 3.472829830200 -6.359188513132 -8.347662779966 12.000000000000 H 3.683047148865 -8.400154162707 -8.076593842054 1.007825032230 N 1.541377342190 -5.832486235985 -10.185624003104 14.003074004430 C 0.001233089641 -3.687046961415 -9.967349840614 12.000000000000 C -1.781684005106 -3.040310253182 -11.651389007933 12.000000000000 C -2.259230506443 -4.625122159393 -13.979457586435 12.000000000000 C -0.514948015157 -6.877745941324 -14.134479273864 12.000000000000 C -0.680548083342 -8.596990685653 -16.293602110772 12.000000000000 N -2.500061023422 -7.940673782828 -18.035566755755 14.003074004430 O 0.706736449865 -10.463999301672 -16.506416168347 15.994914619570 C 1.214849634101 -7.345280756645 -12.327126036205 12.000000000000 O 2.740227566457 -5.262258699413 -5.976342079676 15.994914619570 O -1.365636066175 2.564813510189 -2.415618851178 15.994914619570 O 3.362105414654 4.061903323884 -2.739178541622 15.994914619570 O -2.758051588635 4.999922542138 -9.034888125321 15.994914619570 O 1.059371653217 7.614591402761 -7.222567521823 15.994914619570 H 4.855801853184 6.976039406679 -13.828515359607 1.007825032230 O 4.651895140195 3.332941671073 -15.210271055657 15.994914619570 H 5.435525848705 -10.410992013234 -20.395421107310 1.007825032230 H 3.561342531678 -9.191585798340 -17.974495967972 1.007825032230 H 10.762633030327 -3.935306816859 -22.676969256351 1.007825032230 H 3.056889744247 -1.105397064584 -13.716394069953 1.007825032230 H 11.187449507289 6.238787423295 -15.183359076540 1.007825032230 H 4.969000209119 5.586171957843 -9.263587836806 1.007825032230 H 4.788100559868 2.385281875997 -10.305683530342 1.007825032230 H 4.098959818907 -0.554407416425 -7.027812716456 1.007825032230 H 5.923298931866 -0.046451417665 -4.239135003427 1.007825032230 H 9.539822588655 -7.536081187425 -6.388239061251 1.007825032230 H 9.174182852435 -6.019117638162 -10.700864433286 1.007825032230 H 0.362327488807 -2.555207325438 -8.298496436414 1.007825032230 H -2.907155230737 -1.351636835041 -11.360775591654 1.007825032230 H -4.229576253505 -5.271877871320 -13.955354847753 1.007825032230 H -2.001804096675 -3.434623308939 -15.657388184164 1.007825032230 H -2.780740167707 -8.996891582476 -19.609208429883 1.007825032230 H -3.617920308315 -6.398468289121 -17.826777418501 1.007825032230 H 2.496064983578 -8.943257996503 -12.402788138972 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00203 B = 0.00039 C = 0.00037 [cm^-1] Rotational constants: A = 60.92745 B = 11.72487 C = 11.08211 [MHz] Nuclear repulsion = 7944.224505515841884 Charge = -4 Multiplicity = 1 Electrons = 386 Nalpha = 193 Nbeta = 193 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 346 Number of basis functions: 736 Number of Cartesian functions: 784 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1479457 Total Blocks = 10105 Max Points = 256 Max Functions = 472 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-74 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1395 Number of basis functions: 4275 Number of Cartesian functions: 5086 Spherical Harmonics?: true Max angular momentum: 4 Cached 3.8% of DFT collocation blocks in 0.441 [GiB]. Minimum eigenvalue in the overlap matrix is 6.8117140184E-04. Reciprocal condition number of the overlap matrix is 9.4548804013E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 736 736 ------------------------- Total 736 736 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3502.44764209866480 -3.50245e+03 0.00000e+00 @DF-RKS iter 1: -3499.18202237924697 3.26562e+00 3.63342e-03 ADIIS/DIIS @DF-RKS iter 2: -3477.80553458018630 2.13765e+01 6.75038e-03 ADIIS/DIIS @DF-RKS iter 3: -3433.74627345412273 4.40593e+01 9.08183e-03 ADIIS/DIIS @DF-RKS iter 4: -3501.81983966733196 -6.80736e+01 1.65716e-03 ADIIS/DIIS @DF-RKS iter 5: -3502.31296908609511 -4.93129e-01 9.02149e-04 ADIIS/DIIS @DF-RKS iter 6: -3502.48982657751048 -1.76857e-01 4.48693e-04 ADIIS/DIIS @DF-RKS iter 7: -3502.52579415861601 -3.59676e-02 3.37444e-04 ADIIS/DIIS @DF-RKS iter 8: -3502.55493181477459 -2.91377e-02 1.15383e-04 ADIIS/DIIS @DF-RKS iter 9: -3502.55795409858456 -3.02228e-03 5.14275e-05 DIIS @DF-RKS iter 10: -3502.55853858272076 -5.84484e-04 1.77171e-05 DIIS @DF-RKS iter 11: -3502.55860904228211 -7.04596e-05 7.87399e-06 DIIS @DF-RKS iter 12: -3502.55862438073109 -1.53384e-05 2.12632e-06 DIIS @DF-RKS iter 13: -3502.55862558152967 -1.20080e-06 6.58601e-07 DIIS @DF-RKS iter 14: -3502.55862579207405 -2.10544e-07 2.95087e-07 DIIS @DF-RKS iter 15: -3502.55862593266784 -1.40594e-07 1.42018e-07 DIIS @DF-RKS iter 16: -3502.55862607581821 -1.43150e-07 7.78390e-08 DIIS @DF-RKS iter 17: -3502.55862620828702 -1.32469e-07 6.79092e-08 DIIS @DF-RKS iter 18: -3502.55862639289762 -1.84611e-07 7.15505e-08 DIIS @DF-RKS iter 19: -3502.55862644245281 -4.95552e-08 6.73792e-08 DIIS @DF-RKS iter 20: -3502.55862640083114 4.16217e-08 6.07413e-08 DIIS @DF-RKS iter 21: -3502.55862651471534 -1.13884e-07 7.28147e-08 DIIS @DF-RKS iter 22: -3502.55862664067536 -1.25960e-07 7.96984e-08 DIIS @DF-RKS iter 23: -3502.55862659764807 4.30273e-08 8.00134e-08 DIIS @DF-RKS iter 24: -3502.55862519368111 1.40397e-06 2.86763e-07 DIIS @DF-RKS iter 25: -3502.55862517152354 2.21576e-08 2.93733e-07 DIIS @DF-RKS iter 26: -3502.55862515909530 1.24282e-08 3.20266e-07 DIIS @DF-RKS iter 27: -3502.55862437404630 7.85049e-07 6.00777e-07 DIIS @DF-RKS iter 28: -3502.55862486172737 -4.87681e-07 5.00292e-07 DIIS @DF-RKS iter 29: -3502.55862449284996 3.68877e-07 7.32517e-07 DIIS @DF-RKS iter 30: -3502.55862380761664 6.85233e-07 6.98532e-07 DIIS @DF-RKS iter 31: -3502.55862312634417 6.81272e-07 9.52225e-07 DIIS @DF-RKS iter 32: -3502.55862419234745 -1.06600e-06 3.41669e-07 DIIS @DF-RKS iter 33: -3502.55862354104647 6.51301e-07 5.47037e-07 DIIS @DF-RKS iter 34: -3502.55862368281851 -1.41772e-07 5.44926e-07 DIIS @DF-RKS iter 35: -3502.55862423720964 -5.54391e-07 1.72886e-07 DIIS @DF-RKS iter 36: -3502.55862400282467 2.34385e-07 3.51948e-07 DIIS @DF-RKS iter 37: -3502.55862454628823 -5.43464e-07 1.68193e-07 DIIS @DF-RKS iter 38: -3502.55862415454430 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-3502.55862423296958 4.39604e-09 3.01861e-07 DIIS @DF-RKS iter 200: -3502.55862450569157 -2.72722e-07 2.42239e-07 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137175832} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Friday, 02 August 2024 02:34AM Process ID: 511 Host: openff-qca-qm-lw-standard-7cb547f4c-bs6l2 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [6.640808599105957, 0.3022551646886008, -18.808028603123994, 6.097674073417653, 1.2982711778309066, -16.488114878400932, 8.001978682732055, 2.177204227650037, -15.042222816337198, 7.414492514544036, 3.0678998958611494, -12.728317262505266, 5.151001261491075, 3.245931168152214, -11.619506216527906, 3.2876116126634325, 2.3801507777795528, -13.119048683026385, 3.609344022579051, 1.3781012515960496, -15.553633334321265, 1.3177051071636052, 0.6211051085244238, -16.568921562624503, -0.3492226123698756, 1.14800601923727, -14.789797420130045, 0.7309068287902162, 2.235242632400653, -12.655911478541235, -0.6025270566456487, 3.053896752982838, -10.38181466097303, 0.8143510897229387, 3.1557874169750266, -8.87121065203819, -1.8809064991498645, 5.659095793130448, -10.620644186325123, -0.13824900034539084, 7.583384365156887, -9.844051236829776, -2.5248552978462397, 5.969089554081943, -12.558401531718083, -4.164894325750177, 5.366155664170744, -8.852358281848495, -3.420244339693197, 5.794827787231516, -6.279570385820529, -5.725987712259146, 6.634270238301356, -9.337422322579547, -4.888665375086265, 2.618269333892794, -9.323382222371889, -6.747087124053842, 2.343957000074812, -11.487914138489772, -7.232974700748358, -0.23591560252272756, -11.863244538791609, -9.714288749328126, -0.7720054165857657, -13.864072706041712, -11.920251603152295, 0.2866230862388703, -11.896355952620324, -14.606361679033341, 1.895569209893808, -12.192113025871311, -15.274479632705749, 1.9118223625801811, -9.032811213593874, -14.470993922288327, 4.000987839356937, -7.568515524905424, -13.837296080699334, 2.9417610345390752, -4.940162637729793, -13.689301928321875, 4.509112667654093, -3.5719640861773523, -15.811769683806284, 1.3471098694008163, -4.09194291426794, -11.2413014593882, 1.6228572707821274, -5.103299909347263, -11.278907285469362, 0.3445635824769639, -6.729964406559077, -9.357246615148, 3.5120625335569082, -5.708674966349915, -10.219768928928398, 0.27083652 --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.1 | | openff.toolkit | 0.14.5 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2023.09.2 |
openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-08-12 12:05 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 144 157 0 17 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 14559 425 0 148 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 75 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175784, 137175785, 137175786, 137175790, 137175793, 137175795, 137175804, 137175826, 137175829, 137175830, 137175836, 137175838, 137175839, 137175917, 137175927, 137175931, 137175933, 137175954, 137175961, 137175962, 137175963, 137175971, 137175973, 137175974, 137175975, 137175977, 137175978, 137175980, 137175994, 137176012, 137176013, 137176020, 137176031, 137176033, 137176034, 137176041, 137176042, 137176043, 137176051, 137176052, 137176054, 137176055, 137176061, 137176072, 137176078, 137176091, 137176092, 137176093, 137176095, 137176096, 137176097, 137176098, 137176107, 137176109, 137176110, 137176127, 137176128, 137176130, 137176132, 137176141, 137176145, 137176156, 137176157, 137176158, 137176166, 137176167, 137176168, 137176169, 137176172, 137176173, 137176174, 137176175, 137176176, 137176178, 137176179} ------------------------------------- ------------------------------------- count : 28 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175794, 137175805, 137175820, 137175821, 137175919, 137175920, 137175926, 137175929, 137175934, 137175935, 137175937, 137175938, 137175940, 137175952, 137175953, 137175991, 137175992, 137175995, 137176032, 137176045, 137176063, 137176073, 137176075, 137176076, 137176077, 137176079, 137176108, 137176129} ------------------------------------- ------------------------------------- count : 17 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175488, 137175495, 137175764, 137175883, 137190303, 137230744, 137585506, 137631847, 137651266, 137679509, 137682913, 137690811, 137706489, 137724592, 137732117, 137732122} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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, 08 August 2024 04:33AM Process ID: 7762 Host: openff-qca-qm-lw-largemem-5965789fb8-s9l86 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 1.0], [41, 42, 2.0], [41, 67, 1.0], [42, 43, 1.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [43, 70, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 71, 1.0], [46, 72, 1.0], [48, 73, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:59][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:57])[H:58])[N:8]=[C:9]([N:10]2[C@@:11]3([C@@:13]([C@@:20]([C@:23]([O:56]3)([H:55])[C:24]([H:62])([H:63])[O:25][P:26](=[O:54])([O-:53])[O:27][P:28](=[O:52])([O-:51])[O:29][C:30]([H:64])([H:65])[C@@:31]4([C@@:33]([C@@:36]([C@:39]([O:50]4)([H:40])[N:41]5[C:42](=[C:43]([C:44]([C:45](=[C:49]5[H:74])[C:46](=[O:48])[N:47]([H:72])[H:73])([H:70])[H:71])[H:69])[H:68])([H:38])[O:37][H:67])([H:35])[O:34][H:66])[H:32])([H:22])[O:21][H:61])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])[H:12])[H:60]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [5.01378598365803, -8.982344852449199, -19.200152317587182, 6.267033625315226, -6.6630861332121505, -19.412042804048188, 8.127362981894073, -6.378529835642016, -21.142711979461083, 9.27952199032992, -4.096229314761292, -21.26885339213516, 8.84199378243953, -2.000237557713741, -19.88876975865102, 6.981281298346802, -2.403933956026665, -18.211798261947216, 5.629491004324711, -4.630130624749945, -17.863632158232573, 3.8655172815050354, -4.348431529910793, -15.97927056096063, 4.143361053930576, -1.9983091338963925, -15.199692088380308, 6.005719285309108, -0.7393484210892753, -16.48974652798157, 6.777145213108888, 1.882103153709535, -16.086323481540777, 7.3617912471624445, 2.60440687120639, -17.971237221031405, 8.839416615016326, 2.201982354993511, -14.107131847642927, 11.268916932012825, 1.8196617761254807, -15.134375253645022, 13.639481289161532, 1.1445995630709414, -13.181062523668798, 15.907571349722996, 0.8697218867901714, -14.947607958108575, 12.830109224510865, -1.315351754038392, -11.891833428115255, 13.77915207279714, 3.432782931589988, -11.41907694146285, 8.568424801039109, 0.8851875057959578, -12.52878430649747, 8.386369541012394, 4.9019818748800414, -13.246633683455022, 9.39461533894436, 6.610151389160493, -15.078003171830446, 9.256497957953068, 5.33882988758385, -11.423222303300829, 5.508014926942425, 5.0836170807749905, -13.286473005733573, 4.30936009066438, 4.341526907556105, -10.777925168026306, 1.640099077579636, 4.549953172948125, -10.962592498709883, 0.020674097996664025, 5.2339084201407395, -8.412048592365776, 0.8735636245011775, 2.7933237064697005, -6.710669439411413, 1.2041785144106163, 2.4288417975615886, -3.6554621415178628, 2.1139922207868884, -0.5309855333190127, -3.7013946039741046, 4.353697117019042, -1.1194145951865706, -5.054539524127601, 4.867068842637921, -3.9443539085851773, -4.886426066273035, 5.009691608539169, -4.514367491133993, -2.90220384702222, 7.160095504304608, -4.744135690752339, -6.416870789607428, 8.083422833200157, -7.064109366724168, -5.382797301115729, 8.709338700382133, -3.3757957890461845, -6.401382909797701, 6.021133886153775, -5.200774667035823, -9.014411570518478, 7.533393033535367, -6.828092924587565, -10.502724042463495, 5.796299417822367, -3.3998379437248483, -10.010141189446557, 3.472829830199857, -6.359188513132027, -8.347662779966088, 3.6830471488649943, -8.400154162706619, -8.076593842054434, 1.541377342190377, -5.832486235984801, -10.185624003104122, 0.001233089640848851, -3.687046961414666, -9.967349840614373, -1.7816840051058347, -3.04031025318189, -11.651389007933293, -2.259230506442759, -4.625122159392783, -13.979457586435249, -0.5149480151566561, -6.877745941323846, -14.13447927386426, -0.680548083341684, -8.59699068565336, -16.293602110771676, -2.5000610234218645, -7.940673782827782, -18.035566755754846, 0.706736449865053, -10.463999301672336, -16.506416168346608, 1.2148496341008952, -7.345280756645266, -12.327126036204987, 2.7402275664569933, -5.26225869941309, -5.97634207967622, -1.3656360661748255, 2.5648135101890652, -2.415618851178186, 3.362105414653633, 4.061903323884481, -2.7391785416217385, -2.758051588635407, 4.9999225421383295, -9.034888125320974, 1.0593716532172508, 7.614591402761146, -7.222567521822892, 4.855801853184272, 6.9760394066786215, -13.828515359606945, 4.651895140194843, 3.3329416710728026, -15.210271055656907, 5.435525848704537, -10.410992013233965, -20.39542110730962, 3.56134253167753, -9.191585798340324, -17.974495967972132, 10.762633030326871, -3.9353068168592027, -22.676969256351285, 3.0568897442470684, -1.1053970645835, -13.716394069953004, 11.187449507288807, 6.238787423294865, -15.183359076540107, 4.969000209118701, 5.586171957842622, -9.263587836805774, 4.788100559867545, 2.3852818759967764, -10.305683530341861, 4.098959818907181, -0.5544074164248203, -7.027812716455735, 5.923298931866048, -0.046451417665366666, -4.239135003427041, 9.539822588654701, -7.536081187425277, -6.388239061250896, 9.174182852434676, -6.019117638161892, -10.70086443328571, 0.3623274888065874, -2.555207325438406, -8.298496436413942, -2.9071552307371937, -1.3516368350409473, -11.360775591653992, -4.229576253505213, -5.27187787131978, -13.955354847752508, -2.001804096674686, -3.4346233089390705, -15.65738818416369, -2.780740167706728, -8.99689158247578, -19.609208429882788, -3.6179203083154827, -6.398468289121452, -17.826777418500523, 2.4960649835779805, -8.94325799650314, -12.40278813897193], 'id': 122267987, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:59][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:57])[H:58])[N:8]=[C:9]([N:10]2[C@@:11]3([C@@:13]([C@@:20]([C@:23]([O:56]3)([H:55])[C:24]([H:62])([H:63])[O:25][P:26](=[O:54])([O-:53])[O:27][P:28](=[O:52])([O-:51])[O:29][C:30]([H:64])([H:65])[C@@:31]4([C@@:33]([C@@:36]([C@:39]([O:50]4)([H:40])[N:41]5[C:42](=[C:43]([C:44]([C:45](=[C:49]5[H:74])[C:46](=[O:48])[N:47]([H:72])[H:73])([H:70])[H:71])[H:69])[H:68])([H:38])[O:37][H:67])([H:35])[O:34][H:66])[H:32])([H:22])[O:21][H:61])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])[H:12])[H:60]', 'molecular_formula': 'C21H26N7O17P3', 'molecule_hash': '67e38f5fa758d9a472fede88283ee69dad1d20c4'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C21H26N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmphbptkmfc_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-s9l86 *** at Thu Aug 8 04:33:28 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-74 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 5.013785983658 -8.982344852449 -19.200152317587 14.003074004430 C 6.267033625315 -6.663086133212 -19.412042804048 12.000000000000 N 8.127362981894 -6.378529835642 -21.142711979461 14.003074004430 C 9.279521990330 -4.096229314761 -21.268853392135 12.000000000000 N 8.841993782440 -2.000237557714 -19.888769758651 14.003074004430 C 6.981281298347 -2.403933956027 -18.211798261947 12.000000000000 C 5.629491004325 -4.630130624750 -17.863632158233 12.000000000000 N 3.865517281505 -4.348431529911 -15.979270560961 14.003074004430 C 4.143361053931 -1.998309133896 -15.199692088380 12.000000000000 N 6.005719285309 -0.739348421089 -16.489746527982 14.003074004430 C 6.777145213109 1.882103153710 -16.086323481541 12.000000000000 H 7.361791247162 2.604406871206 -17.971237221031 1.007825032230 C 8.839416615016 2.201982354994 -14.107131847643 12.000000000000 O 11.268916932013 1.819661776125 -15.134375253645 15.994914619570 P 13.639481289162 1.144599563071 -13.181062523669 30.973761998420 O 15.907571349723 0.869721886790 -14.947607958109 15.994914619570 O 12.830109224511 -1.315351754038 -11.891833428115 15.994914619570 O 13.779152072797 3.432782931590 -11.419076941463 15.994914619570 H 8.568424801039 0.885187505796 -12.528784306497 1.007825032230 C 8.386369541012 4.901981874880 -13.246633683455 12.000000000000 O 9.394615338944 6.610151389160 -15.078003171830 15.994914619570 H 9.256497957953 5.338829887584 -11.423222303301 1.007825032230 C 5.508014926942 5.083617080775 -13.286473005734 12.000000000000 C 4.309360090664 4.341526907556 -10.777925168026 12.000000000000 O 1.640099077580 4.549953172948 -10.962592498710 15.994914619570 P 0.020674097997 5.233908420141 -8.412048592366 30.973761998420 O 0.873563624501 2.793323706470 -6.710669439411 15.994914619570 P 1.204178514411 2.428841797562 -3.655462141518 30.973761998420 O 2.113992220787 -0.530985533319 -3.701394603974 15.994914619570 C 4.353697117019 -1.119414595187 -5.054539524128 12.000000000000 C 4.867068842638 -3.944353908585 -4.886426066273 12.000000000000 H 5.009691608539 -4.514367491134 -2.902203847022 1.007825032230 C 7.160095504305 -4.744135690752 -6.416870789607 12.000000000000 O 8.083422833200 -7.064109366724 -5.382797301116 15.994914619570 H 8.709338700382 -3.375795789046 -6.401382909798 1.007825032230 C 6.021133886154 -5.200774667036 -9.014411570518 12.000000000000 O 7.533393033535 -6.828092924588 -10.502724042463 15.994914619570 H 5.796299417822 -3.399837943725 -10.010141189447 1.007825032230 C 3.472829830200 -6.359188513132 -8.347662779966 12.000000000000 H 3.683047148865 -8.400154162707 -8.076593842054 1.007825032230 N 1.541377342190 -5.832486235985 -10.185624003104 14.003074004430 C 0.001233089641 -3.687046961415 -9.967349840614 12.000000000000 C -1.781684005106 -3.040310253182 -11.651389007933 12.000000000000 C -2.259230506443 -4.625122159393 -13.979457586435 12.000000000000 C -0.514948015157 -6.877745941324 -14.134479273864 12.000000000000 C -0.680548083342 -8.596990685653 -16.293602110772 12.000000000000 N -2.500061023422 -7.940673782828 -18.035566755755 14.003074004430 O 0.706736449865 -10.463999301672 -16.506416168347 15.994914619570 C 1.214849634101 -7.345280756645 -12.327126036205 12.000000000000 O 2.740227566457 -5.262258699413 -5.976342079676 15.994914619570 O -1.365636066175 2.564813510189 -2.415618851178 15.994914619570 O 3.362105414654 4.061903323884 -2.739178541622 15.994914619570 O -2.758051588635 4.999922542138 -9.034888125321 15.994914619570 O 1.059371653217 7.614591402761 -7.222567521823 15.994914619570 H 4.855801853184 6.976039406679 -13.828515359607 1.007825032230 O 4.651895140195 3.332941671073 -15.210271055657 15.994914619570 H 5.435525848705 -10.410992013234 -20.395421107310 1.007825032230 H 3.561342531678 -9.191585798340 -17.974495967972 1.007825032230 H 10.762633030327 -3.935306816859 -22.676969256351 1.007825032230 H 3.056889744247 -1.105397064584 -13.716394069953 1.007825032230 H 11.187449507289 6.238787423295 -15.183359076540 1.007825032230 H 4.969000209119 5.586171957843 -9.263587836806 1.007825032230 H 4.788100559868 2.385281875997 -10.305683530342 1.007825032230 H 4.098959818907 -0.554407416425 -7.027812716456 1.007825032230 H 5.923298931866 -0.046451417665 -4.239135003427 1.007825032230 H 9.539822588655 -7.536081187425 -6.388239061251 1.007825032230 H 9.174182852435 -6.019117638162 -10.700864433286 1.007825032230 H 0.362327488807 -2.555207325438 -8.298496436414 1.007825032230 H -2.907155230737 -1.351636835041 -11.360775591654 1.007825032230 H -4.229576253505 -5.271877871320 -13.955354847753 1.007825032230 H -2.001804096675 -3.434623308939 -15.657388184164 1.007825032230 H -2.780740167707 -8.996891582476 -19.609208429883 1.007825032230 H -3.617920308315 -6.398468289121 -17.826777418501 1.007825032230 H 2.496064983578 -8.943257996503 -12.402788138972 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00203 B = 0.00039 C = 0.00037 [cm^-1] Rotational constants: A = 60.92745 B = 11.72487 C = 11.08211 [MHz] Nuclear repulsion = 7944.224505515841884 Charge = -4 Multiplicity = 1 Electrons = 386 Nalpha = 193 Nbeta = 193 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 346 Number of basis functions: 736 Number of Cartesian functions: 784 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1479457 Total Blocks = 10105 Max Points = 256 Max Functions = 472 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-74 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1395 Number of basis functions: 4275 Number of Cartesian functions: 5086 Spherical Harmonics?: true Max angular momentum: 4 Cached 3.8% of DFT collocation blocks in 0.441 [GiB]. Minimum eigenvalue in the overlap matrix is 6.8117140184E-04. Reciprocal condition number of the overlap matrix is 9.4548804013E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 736 736 ------------------------- Total 736 736 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3502.44764209866480 -3.50245e+03 0.00000e+00 @DF-RKS iter 1: -3499.18202237924697 3.26562e+00 3.63342e-03 ADIIS/DIIS @DF-RKS iter 2: -3477.80553458018630 2.13765e+01 6.75038e-03 ADIIS/DIIS @DF-RKS iter 3: -3433.74627345412273 4.40593e+01 9.08183e-03 ADIIS/DIIS @DF-RKS iter 4: -3501.81983966733196 -6.80736e+01 1.65716e-03 ADIIS/DIIS @DF-RKS iter 5: -3502.31296908609511 -4.93129e-01 9.02149e-04 ADIIS/DIIS @DF-RKS iter 6: -3502.48982657751048 -1.76857e-01 4.48693e-04 ADIIS/DIIS @DF-RKS iter 7: -3502.52579415861601 -3.59676e-02 3.37444e-04 ADIIS/DIIS @DF-RKS iter 8: -3502.55493181477459 -2.91377e-02 1.15383e-04 ADIIS/DIIS @DF-RKS iter 9: -3502.55795409858456 -3.02228e-03 5.14275e-05 DIIS @DF-RKS iter 10: -3502.55853858272076 -5.84484e-04 1.77171e-05 DIIS @DF-RKS iter 11: -3502.55860904228211 -7.04596e-05 7.87399e-06 DIIS @DF-RKS iter 12: -3502.55862438073109 -1.53384e-05 2.12632e-06 DIIS @DF-RKS iter 13: -3502.55862558152967 -1.20080e-06 6.58601e-07 DIIS @DF-RKS iter 14: -3502.55862579207405 -2.10544e-07 2.95087e-07 DIIS @DF-RKS iter 15: -3502.55862593266784 -1.40594e-07 1.42018e-07 DIIS @DF-RKS iter 16: -3502.55862607581821 -1.43150e-07 7.78390e-08 DIIS @DF-RKS iter 17: -3502.55862620828702 -1.32469e-07 6.79092e-08 DIIS @DF-RKS iter 18: -3502.55862639289762 -1.84611e-07 7.15505e-08 DIIS @DF-RKS iter 19: -3502.55862644245281 -4.95552e-08 6.73792e-08 DIIS @DF-RKS iter 20: -3502.55862640083114 4.16217e-08 6.07413e-08 DIIS @DF-RKS iter 21: -3502.55862651471534 -1.13884e-07 7.28147e-08 DIIS @DF-RKS iter 22: -3502.55862664067536 -1.25960e-07 7.96984e-08 DIIS @DF-RKS iter 23: -3502.55862659764807 4.30273e-08 8.00134e-08 DIIS @DF-RKS iter 24: -3502.55862519368111 1.40397e-06 2.86763e-07 DIIS @DF-RKS iter 25: -3502.55862517152354 2.21576e-08 2.93733e-07 DIIS @DF-RKS iter 26: -3502.55862515909530 1.24282e-08 3.20266e-07 DIIS @DF-RKS iter 27: -3502.55862437404630 7.85049e-07 6.00777e-07 DIIS @DF-RKS iter 28: -3502.55862486172737 -4.87681e-07 5.00292e-07 DIIS @DF-RKS iter 29: -3502.55862449284996 3.68877e-07 7.32517e-07 DIIS @DF-RKS iter 30: -3502.55862380761664 6.85233e-07 6.98532e-07 DIIS @DF-RKS iter 31: -3502.55862312634417 6.81272e-07 9.52225e-07 DIIS @DF-RKS iter 32: -3502.55862419234745 -1.06600e-06 3.41669e-07 DIIS @DF-RKS iter 33: -3502.55862354104647 6.51301e-07 5.47037e-07 DIIS @DF-RKS iter 34: -3502.55862368281851 -1.41772e-07 5.44926e-07 DIIS @DF-RKS iter 35: -3502.55862423720964 -5.54391e-07 1.72886e-07 DIIS @DF-RKS iter 36: -3502.55862400282467 2.34385e-07 3.51948e-07 DIIS @DF-RKS iter 37: -3502.55862454628823 -5.43464e-07 1.68193e-07 DIIS @DF-RKS iter 38: -3502.55862415454430 3.91744e-07 1.12811e-07 DIIS @DF-RKS iter 39: -3502.55862390327593 2.51268e-07 1.93456e-07 DIIS @DF-RKS iter 40: -3502.55862281974623 1.08353e-06 6.68202e-07 DIIS @DF-RKS iter 41: -3502.55862333734149 -5.17595e-07 4.56199e-07 DIIS @DF-RKS iter 42: -3502.55862371281046 -3.75469e-07 3.17248e-07 DIIS @DF-RKS iter 43: -3502.55862372303136 -1.02209e-08 2.93618e-07 DIIS @DF-RKS iter 44: -3502.55862351673477 2.06297e-07 3.71385e-07 DIIS @DF-RKS iter 45: -3502.55862372643196 -2.09697e-07 3.03324e-07 DIIS @DF-RKS iter 46: -3502.55862414460671 -4.18175e-07 1.92879e-07 DIIS @DF-RKS iter 47: -3502.55862401949435 1.25112e-07 2.56483e-07 DIIS @DF-RKS iter 48: -3502.55862443597971 -4.16485e-07 2.68727e-07 DIIS @DF-RKS iter 49: -3502.55862405226026 3.83719e-07 2.21080e-07 DIIS @DF-RKS iter 50: -3502.55862379650989 2.55750e-07 3.54401e-07 DIIS @DF-RKS iter 51: -3502.55862376634923 3.01607e-08 3.86091e-07 DIIS @DF-RKS iter 52: -3502.55862384670718 -8.03579e-08 3.51721e-07 DIIS @DF-RKS iter 53: -3502.55862382571695 2.09902e-08 3.56983e-07 DIIS @DF-RKS iter 54: -3502.55862381533916 1.03778e-08 3.58756e-07 DIIS @DF-RKS iter 55: -3502.55862363930282 1.76036e-07 4.09227e-07 DIIS @DF-RKS iter 56: -3502.55862367993086 -4.06280e-08 3.73045e-07 DIIS @DF-RKS iter 57: -3502.55862219867322 1.48126e-06 9.66248e-07 DIIS @DF-RKS iter 58: -3502.55862376711639 -1.56844e-06 3.05990e-07 DIIS @DF-RKS iter 59: -3502.55862423007920 -4.62963e-07 1.70880e-07 DIIS @DF-RKS iter 60: -3502.55862430973684 -7.96576e-08 1.81271e-07 DIIS @DF-RKS iter 61: -3502.55862430903017 7.06677e-10 1.81844e-07 DIIS @DF-RKS iter 62: -3502.55862429218723 1.68429e-08 1.80370e-07 DIIS @DF-RKS iter 63: -3502.55862420431731 8.78699e-08 1.78185e-07 DIIS @DF-RKS iter 64: -3502.55862323070596 9.73611e-07 5.45811e-07 DIIS @DF-RKS iter 65: -3502.55862317483025 5.58757e-08 5.70868e-07 DIIS @DF-RKS iter 66: -3502.55862301087564 1.63955e-07 6.31661e-07 DIIS @DF-RKS iter 67: -3502.55862297193471 3.89409e-08 6.45946e-07 DIIS @DF-RKS iter 68: -3502.55862319986454 -2.27930e-07 5.68587e-07 DIIS @DF-RKS iter 69: -3502.55862321865106 -1.87865e-08 5.62676e-07 DIIS @DF-RKS iter 70: -3502.55862471649971 -1.49785e-06 3.61437e-07 DIIS @DF-RKS iter 71: -3502.55862391145956 8.05040e-07 2.73766e-07 DIIS @DF-RKS iter 72: -3502.55862361743402 2.94026e-07 3.99388e-07 DIIS @DF-RKS iter 73: -3502.55862363241522 -1.49812e-08 3.93794e-07 DIIS @DF-RKS iter 74: -3502.55862300907029 6.23345e-07 6.75625e-07 DIIS @DF-RKS iter 75: -3502.55862389623417 -8.87164e-07 3.16771e-07 DIIS @DF-RKS iter 76: -3502.55862374693652 1.49298e-07 3.83319e-07 DIIS @DF-RKS iter 77: -3502.55862370656496 4.03716e-08 3.96661e-07 DIIS @DF-RKS iter 78: -3502.55862376276173 -5.61968e-08 3.45004e-07 DIIS @DF-RKS iter 79: -3502.55862356681155 1.95950e-07 4.32621e-07 DIIS @DF-RKS iter 80: -3502.55862304284756 5.23964e-07 7.03170e-07 DIIS @DF-RKS iter 81: -3502.55862473214165 -1.68929e-06 4.64798e-07 DIIS @DF-RKS iter 82: -3502.55862374036042 9.91781e-07 4.34664e-07 DIIS @DF-RKS iter 83: -3502.55862354517421 1.95186e-07 4.87852e-07 DIIS @DF-RKS iter 84: -3502.55862343616036 1.09014e-07 5.37493e-07 DIIS @DF-RKS iter 85: -3502.55862362263633 -1.86476e-07 4.82404e-07 DIIS @DF-RKS iter 86: -3502.55862324639565 3.76241e-07 6.38856e-07 DIIS @DF-RKS iter 87: -3502.55862300981880 2.36577e-07 6.76963e-07 DIIS @DF-RKS iter 88: -3502.55862387357047 -8.63752e-07 3.12389e-07 DIIS @DF-RKS iter 89: -3502.55862388698779 -1.34173e-08 2.50121e-07 DIIS @DF-RKS iter 90: -3502.55862411520775 -2.28220e-07 2.16138e-07 DIIS @DF-RKS iter 91: -3502.55862392611107 1.89097e-07 2.52507e-07 DIIS @DF-RKS iter 92: -3502.55862429720537 -3.71094e-07 2.02040e-07 DIIS @DF-RKS iter 93: -3502.55862410437339 1.92832e-07 2.02478e-07 DIIS @DF-RKS iter 94: -3502.55862408578651 1.85869e-08 2.00743e-07 DIIS @DF-RKS iter 95: -3502.55862389631602 1.89470e-07 2.47369e-07 DIIS @DF-RKS iter 96: -3502.55862298655848 9.09758e-07 6.09999e-07 DIIS @DF-RKS iter 97: -3502.55862424652423 -1.25997e-06 2.22560e-07 DIIS @DF-RKS iter 98: -3502.55862426472549 -1.82013e-08 2.39210e-07 DIIS @DF-RKS iter 99: -3502.55862439247085 -1.27745e-07 2.68425e-07 DIIS @DF-RKS iter 100: -3502.55862375595461 6.36516e-07 3.14481e-07 DIIS @DF-RKS iter 101: -3502.55862361702975 1.38925e-07 3.62365e-07 DIIS @DF-RKS iter 102: -3502.55862343072022 1.86310e-07 4.42030e-07 DIIS @DF-RKS iter 103: -3502.55862344785419 -1.71340e-08 4.26343e-07 DIIS @DF-RKS iter 104: -3502.55862327346222 1.74392e-07 5.01174e-07 DIIS @DF-RKS iter 105: -3502.55862328216972 -8.70750e-09 4.95791e-07 DIIS @DF-RKS iter 106: -3502.55862307846382 2.03706e-07 5.78404e-07 DIIS @DF-RKS iter 107: -3502.55862428867295 -1.21021e-06 2.41865e-07 DIIS @DF-RKS iter 108: -3502.55862412421266 1.64460e-07 2.30848e-07 DIIS @DF-RKS iter 109: -3502.55862428453202 -1.60319e-07 2.40958e-07 DIIS @DF-RKS iter 110: -3502.55862464589200 -3.61360e-07 3.59363e-07 DIIS @DF-RKS iter 111: -3502.55862411976295 5.26129e-07 2.27669e-07 DIIS @DF-RKS iter 112: 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5.05994e-07 DIIS @DF-RKS iter 127: -3502.55862420330413 3.28758e-07 5.61363e-07 DIIS @DF-RKS iter 128: -3502.55862467587940 -4.72575e-07 6.62918e-07 DIIS @DF-RKS iter 129: -3502.55862389062077 7.85259e-07 5.83566e-07 DIIS @DF-RKS iter 130: -3502.55862399416128 -1.03541e-07 5.18778e-07 DIIS @DF-RKS iter 131: -3502.55862462641835 -6.32257e-07 4.09814e-07 DIIS @DF-RKS iter 132: -3502.55862480030737 -1.73889e-07 4.59305e-07 DIIS @DF-RKS iter 133: -3502.55862488085131 -8.05439e-08 4.71459e-07 DIIS @DF-RKS iter 134: -3502.55862081029954 4.07055e-06 1.49740e-06 DIIS @DF-RKS iter 135: -3502.55862365665598 -2.84636e-06 4.52785e-07 DIIS @DF-RKS iter 136: -3502.55862388109881 -2.24443e-07 2.82511e-07 DIIS @DF-RKS iter 137: -3502.55862385229193 2.88069e-08 2.82557e-07 DIIS @DF-RKS iter 138: -3502.55862379929204 5.29999e-08 2.81889e-07 DIIS @DF-RKS iter 139: -3502.55862372479078 7.45013e-08 2.80547e-07 DIIS @DF-RKS iter 140: -3502.55862374268099 -1.78902e-08 2.61055e-07 DIIS @DF-RKS iter 141: 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4.47341e-07 DIIS @DF-RKS iter 156: -3502.55862406089591 5.23205e-08 4.46935e-07 DIIS @DF-RKS iter 157: -3502.55862424558245 -1.84687e-07 2.47109e-07 DIIS @DF-RKS iter 158: -3502.55862380299368 4.42589e-07 4.49070e-07 DIIS @DF-RKS iter 159: -3502.55862380394774 -9.54060e-10 4.00999e-07 DIIS @DF-RKS iter 160: -3502.55862373468335 6.92644e-08 3.00584e-07 DIIS @DF-RKS iter 161: -3502.55862383249450 -9.78112e-08 2.25260e-07 DIIS @DF-RKS iter 162: -3502.55862390944640 -7.69519e-08 1.63387e-07 DIIS @DF-RKS iter 163: -3502.55862393741154 -2.79651e-08 1.56365e-07 DIIS @DF-RKS iter 164: -3502.55862393591997 1.49157e-09 1.53025e-07 DIIS @DF-RKS iter 165: -3502.55862509386634 -1.15795e-06 6.50714e-07 DIIS @DF-RKS iter 166: -3502.55862531777620 -2.23910e-07 6.57160e-07 DIIS @DF-RKS iter 167: -3502.55862527353020 4.42460e-08 5.83251e-07 DIIS @DF-RKS iter 168: -3502.55862530667355 -3.31434e-08 6.61196e-07 DIIS @DF-RKS iter 169: -3502.55862470951797 5.97156e-07 3.13800e-07 DIIS @DF-RKS iter 170: -3502.55862496020109 -2.50683e-07 3.11754e-07 DIIS @DF-RKS iter 171: -3502.55862400871229 9.51489e-07 1.35119e-07 DIIS @DF-RKS iter 172: -3502.55862257336048 1.43535e-06 8.04420e-07 DIIS @DF-RKS iter 173: -3502.55862512925887 -2.55590e-06 4.37284e-07 DIIS @DF-RKS iter 174: -3502.55862419023833 9.39021e-07 1.43350e-07 DIIS @DF-RKS iter 175: -3502.55862400515753 1.85081e-07 1.96224e-07 DIIS @DF-RKS iter 176: -3502.55862387370962 1.31448e-07 2.64005e-07 DIIS @DF-RKS iter 177: -3502.55862392013660 -4.64270e-08 2.67065e-07 DIIS @DF-RKS iter 178: -3502.55862394673386 -2.65973e-08 2.94530e-07 DIIS @DF-RKS iter 179: -3502.55862397389728 -2.71634e-08 2.74738e-07 DIIS @DF-RKS iter 180: -3502.55862415032152 -1.76424e-07 3.61969e-07 DIIS @DF-RKS iter 181: -3502.55862400979231 1.40529e-07 3.34295e-07 DIIS @DF-RKS iter 182: -3502.55862400977730 1.50067e-11 4.22694e-07 DIIS @DF-RKS iter 183: -3502.55862365803205 3.51745e-07 6.56177e-07 DIIS @DF-RKS iter 184: -3502.55862431958712 -6.61555e-07 1.41103e-07 DIIS @DF-RKS iter 185: -3502.55862528605621 -9.66469e-07 7.81643e-07 DIIS @DF-RKS iter 186: -3502.55862484094041 4.45116e-07 6.23905e-07 DIIS @DF-RKS iter 187: -3502.55862466780127 1.73139e-07 7.23619e-07 DIIS @DF-RKS iter 188: -3502.55862438614076 2.81661e-07 4.81808e-07 DIIS @DF-RKS iter 189: -3502.55862459870286 -2.12562e-07 7.52578e-07 DIIS @DF-RKS iter 190: -3502.55862405830521 5.40398e-07 7.18520e-07 DIIS @DF-RKS iter 191: -3502.55862421839629 -1.60091e-07 7.05906e-07 DIIS @DF-RKS iter 192: -3502.55862428800856 -6.96123e-08 5.91730e-07 DIIS @DF-RKS iter 193: -3502.55862391742949 3.70579e-07 9.59777e-07 DIIS @DF-RKS iter 194: -3502.55862224371958 1.67371e-06 1.46532e-06 DIIS @DF-RKS iter 195: -3502.55862389203276 -1.64831e-06 7.31925e-07 DIIS @DF-RKS iter 196: -3502.55862437196356 -4.79931e-07 2.63423e-07 DIIS @DF-RKS iter 197: -3502.55862422579412 1.46169e-07 3.26341e-07 DIIS @DF-RKS iter 198: -3502.55862423736562 -1.15715e-08 3.08328e-07 DIIS @DF-RKS iter 199: -3502.55862423296958 4.39604e-09 3.01861e-07 DIIS @DF-RKS iter 200: -3502.55862450569157 -2.72722e-07 2.42239e-07 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137175832} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Monday, 12 August 2024 10:03AM Process ID: 270 Host: openff-qca-qm-lw-largemem-5965789fb8-v879d PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 26, 1.0], [0, 27, 1.0], [0, 28, 1.0], [1, 25, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 29, 1.0], [4, 5, 1.0], [4, 23, 1.0], [5, 6, 1.0], [5, 30, 1.0], [5, 31, 1.0], [6, 21, 1.0], [6, 7, 2.0], [7, 8, 1.0], [7, 32, 1.0], [8, 9, 1.0], [9, 10, 1.0], [9, 21, 2.0], [10, 11, 1.0], [10, 33, 1.0], [10, 34, 1.0], [11, 12, 1.0], [11, 35, 1.0], [11, 36, 1.0], [12, 13, 1.0], [13, 14, 1.0], [13, 19, 1.0], [13, 20, 2.0], [14, 15, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 2.0], [21, 22, 1.0], [22, 37, 1.0], [22, 38, 1.0], [22, 39, 1.0], [23, 24, 1.0], [23, 25, 2.0], [24, 40, 1.0], [24, 41, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:30][c:4]1[c:5]([c:24]([n:26][c:2]([n:3]1)[C:1]([H:27])([H:28])[H:29])[N:25]([H:41])[H:42])[C:6]([H:31])([H:32])[N+:7]2=[C:8]([S:9][C:10](=[C:22]2[C:23]([H:38])([H:39])[H:40])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[O:13][P:14](=[O:21])([O-:20])[O:15][P:16](=[O:19])([O-:17])[O-:18])[H:33]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-4.03985194132524, 1.7842920128113564, 18.728165463409844, -3.471439136471011, 0.5579093392720714, 16.21336676036526, -3.1569914990145787, 2.1035359316964124, 14.23544564217827, -2.5799532080313283, 0.959557806245585, 12.016106412692592, -2.339464323040393, -1.6286065722040055, 11.746662400210504, -1.7595292249958465, -2.980606399234011, 9.314893480428482, -1.2563991965863215, -1.3661559501296823, 7.152268800338377, -3.1458047043591564, -0.5906708611446571, 5.625599683623198, -1.9475127013053934, 0.36181671645451946, 2.768560271390833, 1.1677503779844245, -0.16295333101586096, 3.805306769045034, 3.2233052180313777, -0.6284122819495899, 1.907084927424298, 3.176350466291331, -3.5505883453823097, 1.340427513803044, 3.633341863199394, -4.775176860175138, 3.634851870181102, 1.538347730272535, -7.049783678712769, 4.745649428270182, 1.7371251576580442, -8.949563281973441, 2.4813845225812172, 0.4349882786995653, -11.789468992554223, 1.2781620059928802, 2.022402097632395, -12.093171549422937, -1.1217267755875895, -2.351690796967084, -11.160883483191343, 0.8156357868378759, 0.9187606414144864, -13.736643515545044, 3.3556771903005163, -1.008225937315875, -5.7181635603604, 4.87643786197482, 2.7651041336004774, -7.701277387352336, 7.251822982691801, 1.1747648584371366, -0.9469201692775013, 6.273157291514112, 3.3805228251178776, -1.6119711763472335, 7.926079311900204, -2.7049147479730493, -3.069601506572929, 13.97781184152476, -2.446654691889759, -5.6339192238059015, 13.941901074645587, -3.2701181683259533, -1.9700632717724784, 16.208213271586732, -2.2663798787006972, 2.2035907806926156, 19.71840334611734, -5.0397514234652805, 3.5687907736529354, 18.447529199192957, -5.143280400612014, 0.5144966676138479, 19.925486061579026, -2.3064760498585226, 2.1840501611066787, 10.38657586660406, -0.13539949854191427, -4.249110842735381, 9.488197160006992, -3.3157662706604802, -4.224812793931207, 8.752923613859776, -5.093918300200988, -1.0848096605783986, 5.9673136523097225, 2.9377667977698008, 0.47806593949646115, 0.17542403928841405, 5.06085683982688, -0.1307344402863871, 2.7187567774548342, 1.3031867166164461, -4.031436356805749, 0.5912274217120255, 4.599181854362435, -4.049112908832983, -0.08854230345920282, 3.7112662198060984, -3.6580471838322732, 7.930098666924812, 5.080589259360122, -0.6910948486736752, 7.205226143685936, 3.048754425903979, -0.9365050791140579, 9.859018913629901, -2.014260699393841, -6.6098742002951285, 12.354724977462595, -2.728521948925673, -6.590663029396381, 15.567997811198738], 'id': 122267997, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:30][c:4]1[c:5]([c:24]([n:26][c:2]([n:3]1)[C:1]([H:27])([H:28])[H:29])[N:25]([H:41])[H:42])[C:6]([H:31])([H:32])[N+:7]2=[C:8]([S:9][C:10](=[C:22]2[C:23]([H:38])([H:39])[H:40])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[O:13][P:14](=[O:21])([O-:20])[O:15][P:16](=[O:19])([O-:17])[O-:18])[H:33]', 'molecular_formula': 'C12H16N4O7P2S', 'molecule_hash': 'b9ee93efd6d8c57f8a3f2ff553b8fa11d679055b'}, 'molecular_charge': -2.0 --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.1 | | openff.toolkit | 0.14.5 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2023.09.2 |
openff-dangerbot commented 3 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-08-13 12:05 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 153 128 0 37 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 15176 297 2 167 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 75 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175784, 137175785, 137175786, 137175790, 137175793, 137175795, 137175804, 137175826, 137175829, 137175830, 137175836, 137175838, 137175839, 137175917, 137175927, 137175931, 137175933, 137175954, 137175961, 137175962, 137175963, 137175971, 137175973, 137175974, 137175975, 137175977, 137175978, 137175980, 137175994, 137176012, 137176013, 137176020, 137176031, 137176033, 137176034, 137176041, 137176042, 137176043, 137176051, 137176052, 137176054, 137176055, 137176061, 137176072, 137176078, 137176091, 137176092, 137176093, 137176095, 137176096, 137176097, 137176098, 137176107, 137176109, 137176110, 137176127, 137176128, 137176130, 137176132, 137176141, 137176145, 137176156, 137176157, 137176158, 137176166, 137176167, 137176168, 137176169, 137176172, 137176173, 137176174, 137176175, 137176176, 137176178, 137176179} ------------------------------------- ------------------------------------- count : 28 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175794, 137175805, 137175820, 137175821, 137175919, 137175920, 137175926, 137175929, 137175934, 137175935, 137175937, 137175938, 137175940, 137175952, 137175953, 137175991, 137175992, 137175995, 137176032, 137176045, 137176063, 137176073, 137176075, 137176076, 137176077, 137176079, 137176108, 137176129} ------------------------------------- ------------------------------------- count : 24 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175488, 137175495, 137175510, 137175673, 137175764, 137175883, 137175895, 137176193, 137190303, 137230744, 137539280, 137585506, 137589884, 137670369, 137679509, 137690811, 137705137, 137706489, 137724592, 137732117, 137744912, 137752317, 137755536} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Tuesday, 13 August 2024 09:38AM Process ID: 9846 Host: openff-qca-qm-lw-largemem-5965789fb8-x7f6m PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 31, 1.0], [0, 32, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 33, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 34, 1.0], [9, 10, 1.0], [10, 30, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 35, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 36, 1.0], [18, 19, 1.0], [18, 29, 1.0], [18, 30, 1.0], [19, 20, 1.0], [19, 37, 1.0], [19, 38, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 27, 1.0], [21, 28, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 25, 1.0], [23, 26, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-10.05506314863397, -7.465527176238878, -1.3646064079735847, -8.875868670135242, -5.107188885085525, -1.114636543185135, -9.945693121325887, -3.076676446241097, -2.176236718539083, -8.70532992451665, -0.8413796390425717, -1.916627609744972, -6.546473232622094, -0.35045836887583265, -0.7331137197112947, -5.50619573376477, -2.4006560457522226, 0.31796050616998817, -6.584781926709869, -4.844116909229695, 0.19432603721824912, -5.129903538128452, -6.568785283432763, 1.536704365768314, -3.253830180612166, -5.156945022763984, 2.4058519942113685, -3.3317062075360826, -2.6502217013142193, 1.7441644625483104, -1.4516665864591292, -0.808883497568024, 2.696711524948191, 0.35952284249619404, -1.8160548586016587, 2.653767837978601, -1.2337120496032707, 1.736101417996242, 1.3514751992829899, 0.06469664432717248, 1.797382681948732, -0.9667681686113936, -3.1389723109697383, 2.4867790638101472, 1.1197821932390513, 0.12904733906624485, 3.1833472213273732, 3.4811429435276304, 2.6463595374265387, 2.1146813132589686, 3.749308171432721, 0.27195417315413134, 5.203686576826875, 3.1245328002823816, -1.4701871434118785, 2.5020346457464213, 5.731253927982455, -3.8996111266085234, 4.1322042711454445, 5.94397606128382, -3.3889966407401166, 6.447056521121226, 7.130311407581782, -1.7831585296201806, 8.934196024627848, 5.617083143912794, -2.9362762173743753, 8.657526715933768, 2.842772600219496, -2.5106951168187845, 8.704888394396884, -0.5762785719261376, -5.208235737718235, 8.128710249617184, -1.4066815510473247, -0.6790424518859741, 6.465097275072734, -1.101418867792191, -1.4035544265914148, 11.293849868176105, -1.1527071017617452, 1.0034798722883684, 8.296786608432454, 5.820094144432015, -2.830218917123477, 11.196108225346816, 7.024305624596097, -0.46954706460189993, 2.54841551996694, 7.535769512319362, -2.1336142471008586, -0.21300743384901286, 5.236991255413526, -11.950690383605217, -7.279638438251884, -1.58371685672044, -9.57125436048054, -8.65699038394399, 0.0577702371156848, -9.621306544359157, 0.7798621847088782, -2.787567490972811, -1.7257430022716798, -5.8468887967368754, 3.5803171885644445, -0.21099345797844204, 3.698682905198189, -1.4075444536047588, 3.4186549945556295, 2.5638667080262185, 2.143721869911404, -5.263266706969679, 3.0772396316130375, 7.116519072882621, -4.744950930639638, 4.434414520985426, 4.080405622328245], 'id': 122267940, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]', 'molecular_formula': 'C10H12N5O10P2', 'molecule_hash': '510c48db007c6c9560acdb49ca2b7ca9fc409dcd'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C10H12N5O10P2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmp11qsejnt_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-x7f6m *** at Tue Aug 13 09:38:49 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 18, 30, 32-39 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 21, 23, 25-29, 31 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -10.055063148634 -7.465527176239 -1.364606407974 14.003074004430 C -8.875868670135 -5.107188885086 -1.114636543185 12.000000000000 N -9.945693121326 -3.076676446241 -2.176236718539 14.003074004430 C -8.705329924517 -0.841379639043 -1.916627609745 12.000000000000 N -6.546473232622 -0.350458368876 -0.733113719711 14.003074004430 C -5.506195733765 -2.400656045752 0.317960506170 12.000000000000 C -6.584781926710 -4.844116909230 0.194326037218 12.000000000000 N -5.129903538128 -6.568785283433 1.536704365768 14.003074004430 C -3.253830180612 -5.156945022764 2.405851994211 12.000000000000 N -3.331706207536 -2.650221701314 1.744164462548 14.003074004430 C -1.451666586459 -0.808883497568 2.696711524948 12.000000000000 H 0.359522842496 -1.816054858602 2.653767837979 1.007825032230 C -1.233712049603 1.736101417996 1.351475199283 12.000000000000 O 0.064696644327 1.797382681949 -0.966768168611 15.994914619570 H -3.138972310970 2.486779063810 1.119782193239 1.007825032230 C 0.129047339066 3.183347221327 3.481142943528 12.000000000000 O 2.646359537427 2.114681313259 3.749308171433 15.994914619570 H 0.271954173154 5.203686576827 3.124532800282 1.007825032230 C -1.470187143412 2.502034645746 5.731253927982 12.000000000000 C -3.899611126609 4.132204271145 5.943976061284 12.000000000000 O -3.388996640740 6.447056521121 7.130311407582 15.994914619570 P -1.783158529620 8.934196024628 5.617083143913 30.973761998420 O -2.936276217374 8.657526715934 2.842772600219 15.994914619570 P -2.510695116819 8.704888394397 -0.576278571926 30.973761998420 O -5.208235737718 8.128710249617 -1.406681551047 15.994914619570 O -0.679042451886 6.465097275073 -1.101418867792 15.994914619570 O -1.403554426591 11.293849868176 -1.152707101762 15.994914619570 O 1.003479872288 8.296786608432 5.820094144432 15.994914619570 O -2.830218917123 11.196108225347 7.024305624596 15.994914619570 H -0.469547064602 2.548415519967 7.535769512319 1.007825032230 O -2.133614247101 -0.213007433849 5.236991255414 15.994914619570 H -11.950690383605 -7.279638438252 -1.583716856720 1.007825032230 H -9.571254360481 -8.656990383944 0.057770237116 1.007825032230 H -9.621306544359 0.779862184709 -2.787567490973 1.007825032230 H -1.725743002272 -5.846888796737 3.580317188564 1.007825032230 H -0.210993457978 3.698682905198 -1.407544453605 1.007825032230 H 3.418654994556 2.563866708026 2.143721869911 1.007825032230 H -5.263266706970 3.077239631613 7.116519072883 1.007825032230 H -4.744950930640 4.434414520985 4.080405622328 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00474 B = 0.00268 C = 0.00217 [cm^-1] Rotational constants: A = 141.98235 B = 80.44474 C = 65.17014 [MHz] Nuclear repulsion = 3127.758782433626493 Charge = -3 Multiplicity = 1 Electrons = 220 Nalpha = 110 Nbeta = 110 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 190 Number of basis functions: 410 Number of Cartesian functions: 437 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 795151 Total Blocks = 5655 Max Points = 256 Max Functions = 303 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 18, 30, 32-39 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 21, 23, 25-29, 31 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 2.292 GiB; user supplied 2.292 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]: 2346 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 25.7406 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 773 Number of basis functions: 2377 Number of Cartesian functions: 2835 Spherical Harmonics?: true Max angular momentum: 4 Cached 33.3% of DFT collocation blocks in 1.494 [GiB]. Minimum eigenvalue in the overlap matrix is 8.8865116922E-04. Reciprocal condition number of the overlap matrix is 1.2338920379E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 410 410 ------------------------- Total 410 410 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2096.88906901482824 -2.09689e+03 0.00000e+00 @DF-RKS iter 1: -2095.38755525421084 1.50151e+00 5.00458e-03 ADIIS/DIIS @DF-RKS iter 2: -2076.17050832040604 1.92170e+01 1.04166e-02 ADIIS/DIIS @DF-RKS iter 3: -2058.36161662150425 1.78089e+01 1.25067e-02 ADIIS/DIIS @DF-RKS iter 4: -2096.95633569470829 -3.85947e+01 2.01096e-03 ADIIS/DIIS @DF-RKS iter 5: -2097.15679725327755 -2.00462e-01 1.35270e-03 ADIIS/DIIS @DF-RKS iter 6: -2097.28891864403977 -1.32121e-01 5.97140e-04 ADIIS/DIIS @DF-RKS iter 7: -2097.30789736913448 -1.89787e-02 4.67158e-04 ADIIS/DIIS @DF-RKS iter 8: -2097.32687715959355 -1.89798e-02 1.78272e-04 ADIIS/DIIS @DF-RKS iter 9: -2097.32915391394272 -2.27675e-03 7.48397e-05 DIIS @DF-RKS iter 10: -2097.32959650340626 -4.42589e-04 2.23848e-05 DIIS @DF-RKS iter 11: -2097.32963101684209 -3.45134e-05 8.03673e-06 DIIS @DF-RKS iter 12: -2097.32963567855904 -4.66172e-06 2.26993e-06 DIIS @DF-RKS iter 13: -2097.32963617957239 -5.01013e-07 9.04492e-07 DIIS @DF-RKS iter 14: -2097.32963638264300 -2.03071e-07 3.20384e-07 DIIS @DF-RKS iter 15: -2097.32963658300878 -2.00366e-07 1.56935e-07 DIIS @DF-RKS iter 16: -2097.32963678240139 -1.99393e-07 1.42792e-07 DIIS @DF-RKS iter 17: -2097.32963693055399 -1.48153e-07 1.48706e-07 DIIS @DF-RKS iter 18: -2097.32963695377157 -2.32176e-08 1.60407e-07 DIIS @DF-RKS iter 19: -2097.32963670140316 2.52368e-07 1.47635e-07 DIIS @DF-RKS iter 20: -2097.32963483980939 1.86159e-06 7.11697e-07 DIIS @DF-RKS iter 21: -2097.32963463385431 2.05955e-07 8.58343e-07 DIIS @DF-RKS iter 22: -2097.32963460373367 3.01206e-08 8.83197e-07 DIIS @DF-RKS iter 23: -2097.32963455561276 4.81209e-08 9.14564e-07 DIIS @DF-RKS iter 24: -2097.32963470534196 -1.49729e-07 1.04724e-06 DIIS @DF-RKS iter 25: -2097.32963485502387 -1.49682e-07 6.15891e-07 DIIS @DF-RKS iter 26: -2097.32963445462792 4.00396e-07 1.00881e-06 DIIS @DF-RKS iter 27: -2097.32963430557174 1.49056e-07 2.83421e-07 DIIS @DF-RKS iter 28: -2097.32963408246951 2.23102e-07 4.32854e-07 DIIS @DF-RKS iter 29: -2097.32963387839754 2.04072e-07 6.87385e-07 DIIS @DF-RKS iter 30: -2097.32963394235912 -6.39616e-08 6.07834e-07 DIIS @DF-RKS iter 31: -2097.32963437389617 -4.31537e-07 2.81829e-07 DIIS @DF-RKS iter 32: -2097.32963473116524 -3.57269e-07 5.57726e-07 DIIS @DF-RKS iter 33: -2097.32963463572605 9.54392e-08 4.85371e-07 DIIS @DF-RKS iter 34: -2097.32963441233051 2.23396e-07 3.54358e-07 DIIS @DF-RKS iter 35: -2097.32963413637935 2.75951e-07 3.61084e-07 DIIS @DF-RKS iter 36: -2097.32963410844377 2.79356e-08 3.87397e-07 DIIS @DF-RKS iter 37: -2097.32963405775854 5.06852e-08 4.12909e-07 DIIS @DF-RKS iter 38: -2097.32963406550380 -7.74526e-09 3.86674e-07 DIIS @DF-RKS iter 39: -2097.32963398778747 7.77163e-08 4.05863e-07 DIIS @DF-RKS iter 40: -2097.32963367838011 3.09407e-07 8.17827e-07 DIIS @DF-RKS iter 41: -2097.32963401555980 -3.37180e-07 4.29901e-07 DIIS @DF-RKS iter 42: -2097.32963414265305 -1.27093e-07 2.97265e-07 DIIS @DF-RKS iter 43: -2097.32963424573745 -1.03084e-07 2.41446e-07 DIIS @DF-RKS iter 44: -2097.32963429058964 -4.48522e-08 2.44718e-07 DIIS @DF-RKS iter 45: -2097.32963428675066 3.83898e-09 2.39589e-07 DIIS @DF-RKS iter 46: -2097.32963428312223 3.62843e-09 2.39593e-07 DIIS @DF-RKS iter 47: -2097.32963425899106 2.41312e-08 2.26157e-07 DIIS @DF-RKS iter 48: -2097.32963417332985 8.56612e-08 2.13400e-07 DIIS @DF-RKS iter 49: -2097.32963400322933 1.70101e-07 2.91971e-07 DIIS @DF-RKS iter 50: -2097.32963379485454 2.08375e-07 4.67298e-07 DIIS @DF-RKS iter 51: -2097.32963361034172 1.84513e-07 6.50718e-07 DIIS @DF-RKS iter 52: -2097.32963367947377 -6.91321e-08 5.83562e-07 DIIS @DF-RKS iter 53: -2097.32963358243660 9.70372e-08 6.20435e-07 DIIS @DF-RKS iter 54: -2097.32963312475977 4.57677e-07 9.37002e-07 DIIS @DF-RKS iter 55: -2097.32963387152677 -7.46767e-07 3.65235e-07 DIIS @DF-RKS iter 56: -2097.32963413592734 -2.64401e-07 1.60113e-07 DIIS @DF-RKS iter 57: -2097.32963411036280 2.55645e-08 1.76470e-07 DIIS @DF-RKS iter 58: -2097.32963422103603 -1.10673e-07 1.87331e-07 DIIS @DF-RKS iter 59: -2097.32963411303763 1.07998e-07 1.66553e-07 DIIS @DF-RKS iter 60: -2097.32963403072199 8.23156e-08 2.02444e-07 DIIS @DF-RKS iter 61: -2097.32963383993138 1.90791e-07 3.52337e-07 DIIS @DF-RKS iter 62: -2097.32963098398932 2.85594e-06 1.89924e-06 DIIS @DF-RKS iter 63: -2097.32963047055682 5.13432e-07 2.09859e-06 DIIS @DF-RKS iter 64: -2097.32963343049869 -2.95994e-06 6.77926e-07 DIIS @DF-RKS iter 65: -2097.32963367358889 -2.43090e-07 5.24987e-07 DIIS @DF-RKS iter 66: -2097.32963405299006 -3.79401e-07 2.53428e-07 DIIS @DF-RKS iter 67: -2097.32963402105861 3.19314e-08 2.84649e-07 DIIS @DF-RKS iter 68: -2097.32963414858932 -1.27531e-07 2.75321e-07 DIIS @DF-RKS iter 69: -2097.32963424716172 -9.85724e-08 3.19610e-07 DIIS @DF-RKS iter 70: -2097.32963418230611 6.48556e-08 2.84939e-07 DIIS @DF-RKS iter 71: -2097.32963415577160 2.65345e-08 2.76944e-07 DIIS @DF-RKS iter 72: -2097.32963411993433 3.58373e-08 2.77637e-07 DIIS @DF-RKS iter 73: -2097.32963406227918 5.76551e-08 2.81127e-07 DIIS @DF-RKS iter 74: -2097.32963402847781 3.38014e-08 2.89826e-07 DIIS @DF-RKS iter 75: -2097.32963403625035 -7.77254e-09 2.88746e-07 DIIS @DF-RKS iter 76: -2097.32963420306896 -1.66819e-07 3.02304e-07 DIIS @DF-RKS iter 77: -2097.32963418901363 1.40553e-08 2.99861e-07 DIIS @DF-RKS iter 78: -2097.32963417396149 1.50521e-08 2.96586e-07 DIIS @DF-RKS iter 79: -2097.32963412043227 5.35292e-08 2.94120e-07 DIIS @DF-RKS iter 80: -2097.32963413626430 -1.58320e-08 2.73773e-07 DIIS @DF-RKS iter 81: -2097.32963414970573 -1.34414e-08 2.72019e-07 DIIS @DF-RKS iter 82: -2097.32963414756887 2.13686e-09 2.71900e-07 DIIS @DF-RKS iter 83: -2097.32963422006105 -7.24922e-08 2.75748e-07 DIIS @DF-RKS iter 84: -2097.32963479111913 -5.71058e-07 8.06220e-07 DIIS @DF-RKS iter 85: -2097.32963467232685 1.18792e-07 8.25336e-07 DIIS @DF-RKS iter 86: -2097.32963421827253 4.54054e-07 5.14818e-07 DIIS @DF-RKS iter 87: -2097.32963403199074 1.86282e-07 5.03705e-07 DIIS @DF-RKS iter 88: -2097.32963400182553 3.01652e-08 5.04124e-07 DIIS @DF-RKS iter 89: -2097.32963405008104 -4.82555e-08 4.84373e-07 DIIS @DF-RKS iter 90: -2097.32963407452871 -2.44477e-08 4.28531e-07 DIIS @DF-RKS iter 91: -2097.32963411648643 -4.19577e-08 4.10356e-07 DIIS @DF-RKS iter 92: -2097.32963419991802 -8.34316e-08 3.78686e-07 DIIS @DF-RKS iter 93: -2097.32963427340246 -7.34844e-08 4.01729e-07 DIIS @DF-RKS iter 94: -2097.32963427520099 -1.79853e-09 4.07675e-07 DIIS @DF-RKS iter 95: -2097.32963427453024 6.70752e-10 3.87665e-07 DIIS @DF-RKS iter 96: -2097.32963414596088 1.28569e-07 2.88745e-07 DIIS @DF-RKS iter 97: -2097.32963410004731 4.59136e-08 2.88824e-07 DIIS @DF-RKS iter 98: -2097.32963396932519 1.30722e-07 3.65958e-07 DIIS @DF-RKS iter 99: -2097.32963403044278 -6.11176e-08 3.48242e-07 DIIS @DF-RKS iter 100: -2097.32963425153457 -2.21092e-07 3.28410e-07 DIIS @DF-RKS iter 101: -2097.32963432820134 -7.66668e-08 3.75312e-07 DIIS @DF-RKS iter 102: -2097.32963428678886 4.14125e-08 3.49521e-07 DIIS @DF-RKS iter 103: -2097.32963412696427 1.59825e-07 2.83141e-07 DIIS @DF-RKS iter 104: -2097.32963415031145 -2.33472e-08 2.88951e-07 DIIS @DF-RKS iter 105: -2097.32963415647873 -6.16728e-09 2.89135e-07 DIIS @DF-RKS iter 106: -2097.32963414419146 1.22873e-08 2.91501e-07 DIIS @DF-RKS iter 107: -2097.32963411877245 2.54190e-08 2.98990e-07 DIIS @DF-RKS iter 108: -2097.32963399446044 1.24312e-07 3.74590e-07 DIIS @DF-RKS iter 109: -2097.32963377158785 2.22873e-07 5.06138e-07 DIIS @DF-RKS iter 110: -2097.32963390254554 -1.30958e-07 4.20346e-07 DIIS @DF-RKS iter 111: -2097.32963396540254 -6.28570e-08 3.64256e-07 DIIS @DF-RKS iter 112: -2097.32963429442771 -3.29025e-07 2.70949e-07 DIIS @DF-RKS iter 113: -2097.32963441122911 -1.16801e-07 3.52071e-07 DIIS @DF-RKS iter 114: -2097.32963424838135 1.62848e-07 2.68799e-07 DIIS @DF-RKS iter 115: -2097.32963415054337 9.78380e-08 2.75774e-07 DIIS @DF-RKS iter 116: -2097.32963410063076 4.99126e-08 2.97574e-07 DIIS @DF-RKS iter 117: -2097.32963408004798 2.05828e-08 3.07095e-07 DIIS @DF-RKS iter 118: -2097.32963409023569 -1.01877e-08 3.01052e-07 DIIS @DF-RKS iter 119: -2097.32963406989347 2.03422e-08 3.23365e-07 DIIS @DF-RKS iter 120: -2097.32963398114953 8.87439e-08 4.02666e-07 DIIS @DF-RKS iter 121: -2097.32963389140195 8.97476e-08 4.69153e-07 DIIS @DF-RKS iter 122: -2097.32963402119094 -1.29789e-07 3.55956e-07 DIIS @DF-RKS iter 123: -2097.32963407862508 -5.74341e-08 3.11215e-07 DIIS @DF-RKS iter 124: -2097.32963444019742 -3.61572e-07 3.93786e-07 DIIS @DF-RKS iter 125: -2097.32963420623764 2.33960e-07 2.69892e-07 DIIS @DF-RKS iter 126: -2097.32963410097682 1.05261e-07 2.90073e-07 DIIS @DF-RKS iter 127: -2097.32963408055730 2.04195e-08 2.97971e-07 DIIS @DF-RKS iter 128: -2097.32963407968373 8.73570e-10 2.97275e-07 DIIS @DF-RKS iter 129: -2097.32963407563648 4.04725e-09 2.98078e-07 DIIS @DF-RKS iter 130: -2097.32963407484931 7.87168e-10 2.98468e-07 DIIS @DF-RKS iter 131: -2097.32963406348517 1.13641e-08 3.04168e-07 DIIS @DF-RKS iter 132: -2097.32963397458070 8.89045e-08 3.91778e-07 DIIS @DF-RKS iter 133: -2097.32963393368527 4.08954e-08 4.45931e-07 DIIS @DF-RKS iter 134: -2097.32963417910878 -2.45424e-07 3.48113e-07 DIIS @DF-RKS iter 135: -2097.32963622261741 -2.04351e-06 2.81547e-06 DIIS @DF-RKS iter 136: -2097.32963493080752 1.29181e-06 9.88836e-07 DIIS @DF-RKS iter 137: -2097.32963527864467 -3.47837e-07 1.40610e-06 DIIS @DF-RKS iter 138: -2097.32963390886698 1.36978e-06 3.60502e-07 DIIS @DF-RKS iter 139: -2097.32963365094383 2.57923e-07 5.36831e-07 DIIS @DF-RKS iter 140: -2097.32963402354108 -3.72597e-07 2.96485e-07 DIIS @DF-RKS iter 141: -2097.32963409730064 -7.37596e-08 2.82162e-07 DIIS @DF-RKS iter 142: -2097.32963421837621 -1.21076e-07 3.13566e-07 DIIS @DF-RKS iter 143: -2097.32963425267826 -3.43020e-08 3.48482e-07 DIIS @DF-RKS iter 144: -2097.32963423849287 1.41854e-08 3.40375e-07 DIIS @DF-RKS iter 145: -2097.32963424161335 -3.12048e-09 3.42801e-07 DIIS @DF-RKS iter 146: -2097.32963419193766 4.96757e-08 3.06926e-07 DIIS @DF-RKS iter 147: -2097.32963407621264 1.15725e-07 2.70008e-07 DIIS @DF-RKS iter 148: -2097.32963403254735 4.36653e-08 2.70988e-07 DIIS @DF-RKS iter 149: -2097.32963403185886 6.88487e-10 2.68865e-07 DIIS @DF-RKS iter 150: -2097.32963426423339 -2.32375e-07 3.44498e-07 DIIS @DF-RKS iter 151: -2097.32963428472067 -2.04873e-08 3.61916e-07 DIIS @DF-RKS iter 152: -2097.32963435630700 -7.15863e-08 4.12058e-07 DIIS @DF-RKS iter 153: -2097.32963439351215 -3.72052e-08 4.35035e-07 DIIS @DF-RKS iter 154: -2097.32963393826867 4.55243e-07 4.35910e-07 DIIS @DF-RKS iter 155: -2097.32963393718228 1.08639e-09 4.39569e-07 DIIS @DF-RKS iter 156: -2097.32963393091177 6.27051e-09 4.43263e-07 DIIS @DF-RKS iter 157: -2097.32963389275574 3.81560e-08 4.46357e-07 DIIS @DF-RKS iter 158: -2097.32963404227348 -1.49518e-07 3.30232e-07 DIIS @DF-RKS iter 159: -2097.32963414844244 -1.06169e-07 3.54919e-07 DIIS @DF-RKS iter 160: -2097.32963412064919 2.77932e-08 3.35836e-07 DIIS @DF-RKS iter 161: -2097.32963413107427 -1.04251e-08 3.37317e-07 DIIS @DF-RKS iter 162: -2097.32963416905750 -3.79832e-08 3.76040e-07 DIIS @DF-RKS iter 163: -2097.32963398299444 1.86063e-07 4.31933e-07 DIIS @DF-RKS iter 164: -2097.32963502907251 -1.04608e-06 1.12251e-06 DIIS @DF-RKS iter 165: -2097.32963424779700 7.81276e-07 4.30408e-07 DIIS @DF-RKS iter 166: -2097.32963426428387 -1.64869e-08 4.78114e-07 DIIS @DF-RKS iter 167: -2097.32963425807156 6.21230e-09 4.37504e-07 DIIS @DF-RKS iter 168: -2097.32963404864267 2.09429e-07 5.42179e-07 DIIS @DF-RKS iter 169: -2097.32963398291440 6.57283e-08 5.87398e-07 DIIS @DF-RKS iter 170: -2097.32963408346086 -1.00546e-07 5.92779e-07 DIIS @DF-RKS iter 171: -2097.32963410613820 -2.26773e-08 4.92254e-07 DIIS @DF-RKS iter 172: -2097.32963415934455 -5.32063e-08 4.61139e-07 DIIS @DF-RKS iter 173: -2097.32963415703171 2.31285e-09 3.99487e-07 DIIS @DF-RKS iter 174: -2097.32963418250984 -2.54781e-08 5.33261e-07 DIIS @DF-RKS iter 175: -2097.32963443745439 -2.54945e-07 4.17847e-07 DIIS @DF-RKS iter 176: -2097.32963460850169 -1.71047e-07 5.69786e-07 DIIS @DF-RKS iter 177: -2097.32963488921678 -2.80715e-07 8.65607e-07 DIIS @DF-RKS iter 178: -2097.32963481145225 7.77645e-08 8.18417e-07 DIIS @DF-RKS iter 179: -2097.32963468078697 1.30665e-07 7.97709e-07 DIIS @DF-RKS iter 180: -2097.32963411714854 5.63638e-07 5.38220e-07 DIIS @DF-RKS iter 181: -2097.32963402792893 8.92196e-08 7.27881e-07 DIIS @DF-RKS iter 182: -2097.32963400976996 1.81590e-08 6.51271e-07 DIIS @DF-RKS iter 183: -2097.32963391907970 9.06903e-08 6.74833e-07 DIIS @DF-RKS iter 184: -2097.32963435121519 -4.32135e-07 7.17994e-07 DIIS @DF-RKS iter 185: -2097.32963457322467 -2.22009e-07 9.36496e-07 DIIS @DF-RKS iter 186: -2097.32963458651602 -1.32914e-08 1.02320e-06 DIIS @DF-RKS iter 187: -2097.32963424755235 3.38964e-07 6.98533e-07 DIIS @DF-RKS iter 188: -2097.32963323070771 1.01684e-06 1.15575e-06 DIIS @DF-RKS iter 189: -2097.32963436970886 -1.13900e-06 8.10438e-07 DIIS @DF-RKS iter 190: -2097.32963417654628 1.93163e-07 5.64522e-07 DIIS @DF-RKS iter 191: -2097.32963418464942 -8.10314e-09 5.45286e-07 DIIS @DF-RKS iter 192: -2097.32963414857704 3.60724e-08 6.65113e-07 DIIS @DF-RKS iter 193: -2097.32963469824972 -5.49673e-07 1.14808e-06 DIIS @DF-RKS iter 194: -2097.32963351720173 1.18105e-06 1.05420e-06 DIIS @DF-RKS iter 195: -2097.32963361911834 -1.01917e-07 9.39152e-07 DIIS @DF-RKS iter 196: -2097.32963365584419 -3.67259e-08 8.87198e-07 DIIS @DF-RKS iter 197: -2097.32963404837710 -3.92533e-07 3.89811e-07 DIIS @DF-RKS iter 198: -2097.32963405636474 -7.98764e-09 3.49642e-07 DIIS @DF-RKS iter 199: -2097.32963412795834 -7.15936e-08 3.07745e-07 DIIS @DF-RKS iter 200: -2097.32963415197264 -2.40143e-08 2.71705e-07 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137175548} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Tuesday, 13 August 2024 06:53AM Process ID: 1692 Host: openff-qca-qm-lw-largemem-5965789fb8-v4tsj PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.023452208294657, -8.292332808633924, -2.174275048587926, -6.194409161524074, -7.919627364194052, -0.35209562122644333, -5.485572441229512, -9.917069635867906, 1.0519473091323854, -3.7138196915488346, -9.449876615328115, 2.8508879339939415, -2.521830972493053, -7.310277122134166, 3.4117349555192136, -3.228523555243815, -5.348998027778945, 1.9390450672966377, -5.111750624056341, -5.537309191417913, 0.056447891354438465, -5.524352279848165, -3.2299307960260286, -1.0846497656346974, -3.9111323068259667, -1.7090882809490309, 0.08761002239611378, -2.466649090000961, -2.8651282954437813, 1.9348034150843791, -0.5577442410187552, -1.6392137614177127, 3.6120690035122984, -0.13271604054689953, -2.999094888789442, 5.107171851006525, 1.942783108901023, -0.9578879489906302, 2.2936325163475693, 3.4595410731026424, -3.168788818216397, 2.0027947006756612, 1.5852866786721393, -0.07846104300932422, 0.44891035984676175, 2.8869458221430624, 1.0486293634489727, 4.2025976333140775, 3.5162702447395864, -0.2458817768225657, 6.378875812538555, 5.642844190524292, 1.1298465791765995, 8.699625000729815, 5.797033599452091, -1.062776792254268, 10.594678685221568, 4.196514017538297, 3.4932452651990498, 9.58476842371387, 8.036999093917885, 1.6169771732599363, 7.120179658548776, 4.4309978947413295, 2.218023845419378, 3.4355047053370207, 0.4265774669849364, 2.6325655612906687, 4.452616855855876, -0.5499406903684948, 4.338804417995264, 2.285243095305779, 1.0743506031378973, 6.3458681893789155, 1.5684576720990513, -0.1688580863406819, 8.550485152598728, -0.3830749978039465, -0.7451643173174183, 6.6193588245358335, -2.816198746814729, -1.9837147816451697, 6.498688079095873, -5.67258280461409, -1.1763257663550246, 3.4326034028039167, -6.203024750252264, 1.4419708006778744, 2.880253775664755, -6.069102698384803, -0.5070429171895545, 8.116488987260826, -7.503880348318378, -4.825525316641538, 6.499479595587392, -5.650132813436911, 1.9527714148248807, 10.337139249567823, -0.9832033023206884, -2.644279387169, 9.459926023768206, 0.6950622925626088, 0.47495797411699947, 3.572943592910095, 6.289141313046768, -1.5795761231128915, 0.6208734509886407, 4.558819422673989, -8.405968564472474, -10.091897548754252, -2.6721463382430892, -8.21666727239366, -6.886549572712154, -3.452031851692791, -3.201194978396666, -11.089323174567093, 3.9924920181690062, -3.6718315098456564, 0.2769732188108302, -0.335808830356217, 5.171014615333771, -2.633935935576681, 2.38613865316261, -2.3815028846023956, 5.087232425624819, 2.920422541304863, -0.9548160561147788, 3.184658746293406, 0.6127317918088433, 1.6729171066204036, 0.8429857373197436, -6.411521194830123, 2.214052461799434, 3.3360595207689836, -4.198263269205985, 2.5154059567129194, 3.953024293507607, -7.493098357666918], 'id': 122268031, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmp5vq17cyh_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-v4tsj *** at Tue Aug 13 06:53:29 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.023452208295 -8.292332808634 -2.174275048588 14.003074004430 C -6.194409161524 -7.919627364194 -0.352095621226 12.000000000000 N -5.485572441230 -9.917069635868 1.051947309132 14.003074004430 C -3.713819691549 -9.449876615328 2.850887933994 12.000000000000 N -2.521830972493 -7.310277122134 3.411734955519 14.003074004430 C -3.228523555244 -5.348998027779 1.939045067297 12.000000000000 C -5.111750624056 -5.537309191418 0.056447891354 12.000000000000 N -5.524352279848 -3.229930796026 -1.084649765635 14.003074004430 C -3.911132306826 -1.709088280949 0.087610022396 12.000000000000 N -2.466649090001 -2.865128295444 1.934803415084 14.003074004430 C -0.557744241019 -1.639213761418 3.612069003512 12.000000000000 H -0.132716040547 -2.999094888789 5.107171851007 1.007825032230 C 1.942783108901 -0.957887948991 2.293632516348 12.000000000000 O 3.459541073103 -3.168788818216 2.002794700676 15.994914619570 H 1.585286678672 -0.078461043009 0.448910359847 1.007825032230 C 2.886945822143 1.048629363449 4.202597633314 12.000000000000 O 3.516270244740 -0.245881776823 6.378875812539 15.994914619570 P 5.642844190524 1.129846579177 8.699625000730 30.973761998420 O 5.797033599452 -1.062776792254 10.594678685222 15.994914619570 O 4.196514017538 3.493245265199 9.584768423714 15.994914619570 O 8.036999093918 1.616977173260 7.120179658549 15.994914619570 H 4.430997894741 2.218023845419 3.435504705337 1.007825032230 C 0.426577466985 2.632565561291 4.452616855856 12.000000000000 C -0.549940690368 4.338804417995 2.285243095306 12.000000000000 O 1.074350603138 6.345868189379 1.568457672099 15.994914619570 P -0.168858086341 8.550485152599 -0.383074997804 30.973761998420 O -0.745164317317 6.619358824536 -2.816198746815 15.994914619570 P -1.983714781645 6.498688079096 -5.672582804614 30.973761998420 O -1.176325766355 3.432603402804 -6.203024750252 15.994914619570 C 1.441970800678 2.880253775665 -6.069102698385 12.000000000000 O -0.507042917190 8.116488987261 -7.503880348318 15.994914619570 O -4.825525316642 6.499479595587 -5.650132813437 15.994914619570 O 1.952771414825 10.337139249568 -0.983203302321 15.994914619570 O -2.644279387169 9.459926023768 0.695062292563 15.994914619570 H 0.474957974117 3.572943592910 6.289141313047 1.007825032230 O -1.579576123113 0.620873450989 4.558819422674 15.994914619570 H -8.405968564472 -10.091897548754 -2.672146338243 1.007825032230 H -8.216667272394 -6.886549572712 -3.452031851693 1.007825032230 H -3.201194978397 -11.089323174567 3.992492018169 1.007825032230 H -3.671831509846 0.276973218811 -0.335808830356 1.007825032230 H 5.171014615334 -2.633935935577 2.386138653163 1.007825032230 H -2.381502884602 5.087232425625 2.920422541305 1.007825032230 H -0.954816056115 3.184658746293 0.612731791809 1.007825032230 H 1.672917106620 0.842985737320 -6.411521194830 1.007825032230 H --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.50.1 | | openff.toolkit | 0.14.5 | | basis_set_exchange | v0.9.1 | | qcelemental | 0.27.1 | | rdkit | 2023.09.2 |
openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-09-06 14:56 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 173 15 0 130 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 16415 18 0 383 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 222 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175784, 137175785, 137175786, 137175788, 137175789, 137175790, 137175793, 137175795, 137175800, 137175802, 137175804, 137175806, 137175808, 137175823, 137175825, 137175826, 137175827, 137175829, 137175830, 137175831, 137175836, 137175838, 137175839, 137175917, 137175927, 137175931, 137175933, 137175936, 137175949, 137175954, 137175956, 137175958, 137175959, 137175961, 137175962, 137175963, 137175965, 137175971, 137175973, 137175974, 137175975, 137175977, 137175978, 137175980, 137175983, 137175984, 137175987, 137175989, 137175994, 137175997, 137176003, 137176005, 137176009, 137176010, 137176011, 137176012, 137176013, 137176015, 137176016, 137176019, 137176020, 137176025, 137176026, 137176031, 137176033, 137176034, 137176035, 137176038, 137176040, 137176041, 137176042, 137176043, 137176044, 137176048, 137176051, 137176052, 137176054, 137176055, 137176057, 137176059, 137176061, 137176065, 137176071, 137176072, 137176074, 137176078, 137176083, 137176084, 137176085, 137176088, 137176090, 137176091, 137176092, 137176093, 137176095, 137176096, 137176097, 137176098, 137176101, 137176102, 137176104, 137176105, 137176106, 137176107, 137176109, 137176110, 137176111, 137176112, 137176116, 137176122, 137176127, 137176128, 137176130, 137176131, 137176132, 137176134, 137176136, 137176137, 137176138, 137176140, 137176141, 137176145, 137176147, 137176150, 137176152, 137176153, 137176154, 137176156, 137176157, 137176158, 137176159, 137176176, 137176178, 137176179, 138100052, 138100054, 138111720, 138112638, 138115692, 138120316, 138120574, 138122860, 138126794, 138126796, 138126799, 138126944, 138127645, 138127646, 138128230, 138128231, 138128233, 138128234, 138128862, 138131617, 138131620, 138132541, 138133281, 138133282, 138133430, 138133431, 138133432, 138133497, 138133501, 138135235, 138136161, 138136163, 138136308, 138136309, 138136310, 138136311, 138136312, 138136313, 138137188, 138138180, 138138181, 138138185, 138139344, 138139345, 138139351, 138139352, 138139354, 138139355, 138139451, 138139452, 138139453, 138140486, 138140487, 138140488, 138140489, 138140490, 138140491, 138141220, 138141221, 138141222, 138141223, 138141225, 138141227, 138141228, 138141229, 138141504, 138141505, 138141506, 138141507, 138141508, 138141509, 138141826, 138141827, 138141828, 138142001, 138142002, 138142004, 138142355, 138142356, 138142783, 138142784, 138143310, 138143311, 138143312, 138143313, 138143349, 138143351, 138143352} ------------------------------------- ------------------------------------- count : 58 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175791, 137175794, 137175796, 137175797, 137175805, 137175807, 137175812, 137175814, 137175817, 137175820, 137175821, 137175835, 137175837, 137175840, 137175919, 137175920, 137175923, 137175926, 137175929, 137175934, 137175935, 137175937, 137175938, 137175939, 137175940, 137175943, 137175952, 137175953, 137175972, 137175991, 137175992, 137175995, 137176008, 137176030, 137176032, 137176039, 137176045, 137176058, 137176063, 137176068, 137176073, 137176075, 137176076, 137176077, 137176079, 137176086, 137176089, 137176094, 137176108, 137176117, 137176118, 137176120, 137176129, 137176151, 138143119, 138207708} ------------------------------------- ------------------------------------- count : 34 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175488, 137175493, 137175495, 137175510, 137175514, 137175673, 137175764, 137175883, 137175894, 137175895, 137190303, 137230744, 137585506, 137589884, 137651266, 137670369, 137679509, 137690811, 137706489, 137724592, 137732117, 137745865, 137818182, 137853306, 137868191, 137937470, 137950994, 137953643, 138100522, 138110051, 138110514, 138121478, 138218818} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce self.checkStructure() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure raise LinearTorsionError("A constrained torsion has three consecutive atoms\n" geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms forming a nearly linear angle, making the torsion angle poorly defined. > Atoms Angle > 22-23-24 175.91 ids : {137175552, 137176144} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 28 August 2024 12:32AM Process ID: 359 Host: openff-qca-qm-lw-standard-7cb547f4c-hmp79 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-1.9850026862655266, 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-3.576428663046891, 4.287920697453231, 2.3765382361282503, -1.4535126803823395, 5.499212530134507, 1.9027881189864846, 0.5620754289525421, 5.315673056134852, 3.5132526088578016, 2.5873011590189967, 6.410626723507489, 3.2294735761223134, -15.603739419315733, 3.1362069698229362, -9.86233404256668, -14.364239125295507, 7.392924416629293, -12.198400319026012, -12.110324481112663, -0.5837500113995179, -15.649845567301282, -10.020799788436085, 3.622578544300684, -17.319848869320428, -4.320461735557478, 1.263312770363958, -10.163405984168806, -2.342073781766041, 0.35477675420270627, -13.364662089935457, -3.329574807797825, -1.4581149383269354, -26.72314895393391, -0.7125404361603972, -2.4796209230959416, -25.20785878341283, -7.094527515061604, 3.6215625873087656, -20.62234627477487, 3.372283829419778, -1.4722351833020193, -17.083446647356602, 1.769087210006585, 7.284099241155441, -14.133474039158497, 0.9483300279023668, 5.0048065514920745, -9.724780008651532, -5.851321041354229, 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-10.466982656410385, -1.792395309391159, 4.5343296412657335, -7.275292264757572, -0.4383685991054802, 1.4514396418833118, 1.7961793655331773, 3.7803049912683546, 6.887821685305455], 'id': 122268028, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]', 'molecular_formula': 'C27H33N9O15P2', 'molecule_hash': '49215033974decd7a67a13c27e1037655f03a029'}, 'molecular_charge': -2.0, 'molecular_multiplicity': 1, 'name': 'C27H33N9O15P2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'O', 'C', 'H', 'O', 'C', 'H', 'O', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'O', 'C', 'N', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpy92il7e4_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-standard-7cb547f4c-hmp79 *** at Wed Aug 28 00:32:45 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 37, 46, 49, 52 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 30, 33, 36, 38-45, 47-48, 51, 53 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 18, 28, 31, 34, 59, 61-86 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 21, 23, 25, 29, 32, 35, 50, 54-58, 60 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -2, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -1.985002686266 -1.064780343443 -25.415704945635 14.003074004430 C -2.571588107968 0.120468386655 -23.154997690909 12.000000000000 N -4.734797963771 1.430874423980 -22.967210350830 14.003074004430 C -5.278643816193 2.665739211354 -20.786613433984 12.000000000000 N -3.823769547720 2.754896451211 -18.724048387179 14.003074004430 C -1.746788955265 1.353422663381 -18.927504492731 12.000000000000 C -0.936023518728 0.008093026611 -21.056112665512 12.000000000000 N 1.300624992503 -1.296227474183 -20.543306922471 14.003074004430 C 1.788690171765 -0.749997622136 -18.163086954164 12.000000000000 N 0.033647498910 0.849196983299 -17.070503413682 14.003074004430 C -0.200186571240 1.523356026303 -14.413639225951 12.000000000000 H 1.536592948047 0.860263652954 -13.487891049613 1.007825032230 C -0.511189630328 4.373303157394 -13.969296982248 12.000000000000 O 1.919796709985 5.531492749678 -13.625211288643 15.994914619570 H -1.527294337135 5.210894077782 -15.558240328271 1.007825032230 C -2.170643331348 4.465373589047 -11.597055542768 12.000000000000 O -0.652852923892 4.169170757580 -9.364410767827 15.994914619570 H -3.254659517943 6.221689875361 -11.459037220354 1.007825032230 C -3.880342048490 2.176302159937 -11.965209725389 12.000000000000 C -6.291505167946 2.981128699563 -13.309506365048 12.000000000000 O -7.845871825388 0.908604266976 -13.899132536314 15.994914619570 P -10.637248859927 1.783678035617 -15.230603901217 30.973761998420 O -11.650120650766 3.377460352499 -12.746056579183 15.994914619570 P -13.719404574771 4.881723869054 -11.042432611981 30.973761998420 O -11.655157396379 5.526973365682 -8.609471502279 15.994914619570 C -10.073949914533 7.681039320645 -8.703062837216 12.000000000000 C -8.646096577678 7.631689076636 -6.169971532942 12.000000000000 H -7.830789437499 9.487834493733 -5.743527144245 1.007825032230 O -10.424379493906 7.044252196785 -4.211581028463 15.994914619570 C -6.425246623968 5.721208482575 -6.260710186303 12.000000000000 H -6.859891828342 4.310567627002 -7.726230895690 1.007825032230 O -4.190849563312 7.092174141279 -6.915600188681 15.994914619570 C -6.050096093921 4.237664009857 -3.791699824048 12.000000000000 H -7.781285914436 3.140247233737 -3.498889943291 1.007825032230 O -3.912299203585 2.571842665127 -3.958296770032 15.994914619570 C -5.543626096853 5.953514460132 -1.528353187766 12.000000000000 N -5.569520533898 4.496771953228 0.833056987640 14.003074004430 C -8.039422641418 3.541383011994 1.658014252850 12.000000000000 C -9.393222724002 5.404170862480 3.343582234002 12.000000000000 C -11.207899118615 4.663956266760 4.960867964440 12.000000000000 C -12.678069189277 6.538215098042 6.531456965130 12.000000000000 C -11.779531277670 1.924086125034 5.203866886135 12.000000000000 C -14.159861228423 1.075227001336 6.528527862165 12.000000000000 C -10.155746429587 0.216544050194 4.243795472223 12.000000000000 C -7.737274178410 0.962891610875 2.909970619350 12.000000000000 N -5.669722452778 0.850176795130 4.753337081656 14.003074004430 C -3.889229445796 2.464026065540 4.539478582513 12.000000000000 C -1.763252856775 2.365072913690 6.446852182343 12.000000000000 N 0.277682769487 3.789450369914 5.715795286608 14.003074004430 O -1.817284030905 1.151123098305 8.414221138729 15.994914619570 C -3.576428663047 4.287920697453 2.376538236128 12.000000000000 N -1.453512680382 5.499212530135 1.902788118986 14.003074004430 C 0.562075428953 5.315673056135 3.513252608858 12.000000000000 O 2.587301159019 6.410626723507 3.229473576122 15.994914619570 O -15.603739419316 3.136206969823 -9.862334042567 15.994914619570 O -14.364239125296 7.392924416629 -12.198400319026 15.994914619570 O -12.110324481113 -0.583750011400 -15.649845567301 15.994914619570 O -10.020799788436 3.622578544301 -17.319848869320 15.994914619570 H -4.320461735557 1.263312770364 -10.163405984169 1.007825032230 O -2.342073781766 0.354776754203 -13.364662089935 15.994914619570 H -3.329574807798 -1.458114938327 -26.723148953934 1.007825032230 H -0.712540436160 -2.479620923096 -25.207858783413 1.007825032230 H -7.094527515062 3.621562587309 -20.622346274775 1.007825032230 H 3.372283829420 -1.472235183302 -17.083446647357 1.007825032230 H 1.769087210007 7.284099241155 -14.133474039158 1.007825032230 H 0.948330027902 5.004806551492 -9.724780008652 1.007825032230 H -5.851321041354 4.057934162203 -15.019422236390 1.007825032230 H -7.273739777538 4.252457996134 -11.992185339776 1.007825032230 H -11.180634242027 9.418633988240 -8.919443594288 1.007825032230 H -8.741780671468 7.567863531203 -10.288424969887 1.007825032230 H -11.738355651560 6.096585847910 -5.137435783256 1.007825032230 H -2.841536150082 5.849978570211 -7.139976320848 1.007825032230 H -4.152228486290 1.473055318406 -5.409946010544 1.007825032230 H -3.707042246331 6.853844169484 -1.721684366773 1.007825032230 H -7.026267773551 7.380432748698 -1.418370707375 1.007825032230 H -9.197765074688 3.297268783774 -0.037475776397 1.007825032230 H -8.927542345425 7.389778691050 3.098240710771 1.007825032230 H -14.696226146093 6.499752417415 6.061833698643 1.007825032230 H -11.989851980596 8.458211207826 6.206055255246 1.007825032230 H -12.515809246472 6.131368699239 8.557756823202 1.007825032230 H -15.838876516480 1.632555220742 5.447211934714 1.007825032230 H -14.340892742006 1.923161454430 8.407783498351 1.007825032230 H -14.194503911243 -0.979437838763 6.745303649348 1.007825032230 H -10.466982656410 -1.792395309391 4.534329641266 1.007825032230 H -7.275292264758 -0.438368599105 1.451439641883 1.007825032230 H 1.796179365533 3.780304991268 6.887821685305 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00131 B = 0.00043 C = 0.00035 [cm^-1] Rotational constants: A = 39.33458 B = 12.98024 C = 10.42802 [MHz] Nuclear repulsion = 8090.498078898132007 Charge = -2 Multiplicity = 1 Electrons = 410 Nalpha = 205 Nbeta = 205 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 388 Number of basis functions: 816 Number of Cartesian functions: 869 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1732627 Total Blocks = 11923 Max Points = 256 Max Functions = 416 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 37, 46, 49, 52 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 30, 33, 36, 38-45, 47-48, 51, 53 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 18, 28, 31, 34, 59, 61-86 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 21, 23, 25, 29, 32, 35, 50, 54-58, 60 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1549 Number of basis functions: 4723 Number of Cartesian functions: 5605 Spherical Harmonics?: true Max angular momentum: 4 Cached 3.7% of DFT collocation blocks in 0.465 [GiB]. Minimum eigenvalue in the overlap matrix is 5.7013591375E-04. Reciprocal condition number of the overlap matrix is 7.5222902669E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 816 816 ------------------------- Total 816 816 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3352.74670732902086 -3.35275e+03 0.00000e+00 @DF-RKS iter 1: -3350.01017556639499 2.73653e+00 3.20382e-03 DIIS/ADIIS @DF-RKS iter 2: -3339.98144134791664 1.00287e+01 5.29358e-03 DIIS/ADIIS @DF-RKS iter 3: -3325.85968309170175 1.41218e+01 5.16910e-03 DIIS/ADIIS @DF-RKS iter 4: -3352.89127053684979 -2.70316e+01 1.19885e-03 DIIS/ADIIS @DF-RKS iter 5: -3353.24429736090906 -3.53027e-01 4.84158e-04 DIIS/ADIIS @DF-RKS iter 6: -3353.29831071417175 -5.40134e-02 2.89271e-04 DIIS/ADIIS @DF-RKS iter 7: -3353.31784528229991 -1.95346e-02 1.70251e-04 DIIS/ADIIS @DF-RKS iter 8: -3353.32587742393798 -8.03214e-03 1.07460e-04 DIIS/ADIIS @DF-RKS iter 9: -3353.32965915770183 -3.78173e-03 4.90081e-05 DIIS @DF-RKS iter 10: -3353.33037422360349 -7.15066e-04 1.82316e-05 DIIS @DF-RKS iter 11: -3353.33046090477546 -8.66812e-05 7.35163e-06 DIIS @DF-RKS iter 12: -3353.33047460912348 -1.37043e-05 2.54025e-06 DIIS @DF-RKS iter 13: -3353.33047675657417 -2.14745e-06 8.94334e-07 DIIS @DF-RKS iter 14: -3353.33047730344742 -5.46873e-07 3.33920e-07 DIIS @DF-RKS iter 15: -3353.33047773432327 -4.30876e-07 1.81211e-07 DIIS @DF-RKS iter 16: -3353.33047812983841 -3.95515e-07 1.33988e-07 DIIS @DF-RKS iter 17: -3353.33047848106116 -3.51223e-07 1.37006e-07 DIIS @DF-RKS iter 18: -3353.33047944682949 -9.65768e-07 1.88760e-07 DIIS @DF-RKS iter 19: -3353.33047861888917 8.27940e-07 1.51942e-07 DIIS @DF-RKS iter 20: -3353.33047820286811 4.16021e-07 1.76439e-07 DIIS @DF-RKS iter 21: -3353.33047719699289 1.00588e-06 2.30019e-07 DIIS @DF-RKS iter 22: -3353.33047865670687 -1.45971e-06 1.98302e-07 DIIS @DF-RKS iter 23: -3353.33047961175043 -9.55044e-07 2.55628e-07 DIIS @DF-RKS iter 24: -3353.33047383301346 5.77874e-06 1.03502e-06 DIIS @DF-RKS iter 25: -3353.33048118381203 -7.35080e-06 6.36792e-07 DIIS @DF-RKS iter 26: -3353.33047178853667 9.39528e-06 3.44250e-06 DIIS @DF-RKS iter 27: -3353.33046114172203 1.06468e-05 4.44708e-06 DIIS @DF-RKS iter 28: -3353.33048044531233 -1.93036e-05 4.85036e-07 DIIS @DF-RKS iter 29: -3353.33047576880062 4.67651e-06 3.33395e-07 DIIS @DF-RKS iter 30: -3353.33047287037516 2.89843e-06 1.28179e-06 DIIS @DF-RKS iter 31: -3353.33047319930165 -3.28926e-07 1.06864e-06 DIIS @DF-RKS iter 32: -3353.33046462357561 8.57573e-06 3.55190e-06 DIIS @DF-RKS iter 33: -3353.33047273634020 -8.11276e-06 1.45702e-06 DIIS @DF-RKS iter 34: -3353.33045467283182 1.80635e-05 5.45327e-06 DIIS @DF-RKS iter 35: -3353.33047250470963 -1.78319e-05 1.50608e-06 DIIS @DF-RKS iter 36: -3353.33047435114668 -1.84644e-06 9.09845e-07 DIIS @DF-RKS iter 37: -3353.33047450222011 -1.51073e-07 1.17565e-06 DIIS @DF-RKS iter 38: -3353.33047670456972 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-3353.33043690717068 3.20735e-05 3.80328e-06 DIIS @DF-RKS iter 200: -3353.33046916196554 -3.22548e-05 1.00439e-06 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176143} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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/ --- 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 2 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-09-07 04:10 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 173 136 0 9 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 16421 153 194 54 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 24 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175927, 137175987, 137175989, 137175994, 137175997, 137176025, 137176026, 137176038, 137176040, 137176111, 137176112, 137176122, 137176127, 137176128, 137176130, 137176131, 137176132, 137176134, 137176147, 137176150, 137176152, 137176153, 137176154, 137670369} ------------------------------------- ------------------------------------- count : 10 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175923, 137175926, 137175929, 137175991, 137175992, 137175995, 137176030, 137176039, 137176129, 137176151} ------------------------------------- ------------------------------------- count : 4 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137230744, 137585506, 137175764, 137190303} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 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-4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 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DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-03 DIIS/ADIIS 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 03:04PM Process ID: 4121 Host: openff-qca-qm-lw-largemem-5965789fb8-7czj8 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.4365036208878554, 0.5693399696668654, -26.23025896408766, -2.9037177303423594, 1.3358214225781255, -23.769113574480738, -5.06123906620987, 2.5580923223258405, -23.262963611919044, -5.487201505471722, 3.375481989729611, -20.873318919875825, -3.9345830781172504, 3.1378148796185097, -18.89233159948209, -1.8530703162285687, 1.8322924931800577, -19.435123430517223, -1.1597474768703475, 0.8847329519458131, -21.807023332374985, 1.0928275536413272, -0.48171689476784396, -21.645739446706685, 1.6896020986688791, -0.37804248163718507, -19.231827099429534, 0.025096601037494327, 1.0266678337905362, -17.787262535453834, -0.13387465390462883, 1.143429886002673, -15.04776442922196, 1.6208979928146992, 0.3424437976412418, -14.27591662388872, -0.40753791758801344, 3.8353754439495553, -13.998555567011493, 2.0506103058222394, 4.912749084208708, -13.570360023789954, -1.5199820581462031, 4.984703082104791, -15.299373354987827, -1.8948308284577944, 3.389219347926909, -11.549151888866403, -0.218947233499459, 2.669318672139331, -9.53688489459662, -2.9641443712840148, 5.067594250314092, -10.984875874577222, -3.6409950007843013, 1.213909021400522, -12.28919550170932, -6.133031743308006, 2.3059399047469817, -13.228273795293624, -7.745352078916499, 0.4418526567303705, -14.210537503371665, -10.514614917943657, 1.6421948898664276, -15.29493136971623, -11.374945032873619, 2.789923107595035, -12.513634050356988, -13.446460639192104, 4.20844504358683, -10.726746798479837, -11.333113222993253, 4.968593209306775, -8.368968479100833, -9.813944370824482, 7.159205758652419, -8.614772789533008, -8.379467636692418, 7.288846109788135, -6.096165761982634, -7.553945844004362, 9.164153575674305, -5.7974554043864925, -10.160943551208137, 6.843325890929563, -4.097365628890655, -6.174512322240242, 5.362565412673495, -6.057470940910386, -6.56271665034364, 3.912082548290589, -7.495470414196078, -3.902879758643502, 6.6972740696267, -6.6741291615457525, -5.892863819077204, 3.9512067043185137, -3.547173684132606, -7.659476461083344, --- 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 2 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-09-07 12:06 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 175 129 0 14 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 16498 198 139 71 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 23 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175927, 137175987, 137175989, 137175994, 137175997, 137176025, 137176026, 137176038, 137176040, 137176111, 137176112, 137176122, 137176127, 137176128, 137176130, 137176131, 137176132, 137176134, 137176147, 137176150, 137176152, 137176153, 137176154} ------------------------------------- ------------------------------------- count : 10 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175923, 137175926, 137175929, 137175991, 137175992, 137175995, 137176030, 137176039, 137176129, 137176151} ------------------------------------- ------------------------------------- count : 4 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137230744, 137585506, 137589884, 137190303} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, -11.522288272027774, 1.4858891683272377, -3.482244435946607, -10.714209997826694, -1.0591175204170928, -2.401671429624648, -10.992995893109214, -2.8950403238175335, -4.338458570858605, -10.293167505970322, -5.8787895071840355, -3.7773063131712825, -7.301851588620833, -5.471842320340122, -2.9713879231280225, -5.0940751855509845, -7.489551148083574, -2.13698318153803, -2.793342077135882, -5.443034351158863, -1.633776931399751, -1.4593465764847382, -4.440080527213525, -3.714735978368105, 0.5940031751874233, -2.7282572727069283, -2.660039884597548, -0.23297889473201142, -1.2444830558498465, -1.4809242709300343, 2.322216535876014, -1.6217112310290247, -4.676313484936795, 3.4354177427595274, 0.6464417136197601, -3.7088608533892637, 1.3745705523022005, -1.1709896777404762, -6.459479646675711, 4.318473807099056, -3.6943447440804063, -4.91580748440535, 6.663562094035335, -2.852109428283624, -5.935271542741848, 3.5896753635575993, -5.232649709807449, -6.100536482976528, 4.593181888149353, -4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: -3501.95781234589322 -1.53363e-04 3.76883e-04 DIIS/ADIIS @DF-RKS iter 91: -3501.96370691383981 -5.89457e-03 3.56591e-04 DIIS/ADIIS @DF-RKS iter 92: -3501.96263477515367 1.07214e-03 3.59288e-04 DIIS/ADIIS @DF-RKS iter 93: -3501.58083362900652 3.81801e-01 7.73845e-04 DIIS/ADIIS @DF-RKS iter 94: -3501.96218604265778 -3.81352e-01 3.67254e-04 DIIS/ADIIS @DF-RKS iter 95: -3501.95646803021145 5.71801e-03 3.85547e-04 DIIS/ADIIS @DF-RKS iter 96: -3501.61337628950787 3.43092e-01 7.43188e-04 DIIS/ADIIS @DF-RKS iter 97: -3501.97182140036239 -3.58445e-01 3.41026e-04 DIIS/ADIIS @DF-RKS iter 98: -3501.57384076718881 3.97981e-01 7.92870e-04 DIIS/ADIIS @DF-RKS iter 99: -3501.54893103586119 2.49097e-02 8.36117e-04 DIIS/ADIIS @DF-RKS iter 100: -3501.54110724842803 7.82379e-03 8.50179e-04 DIIS/ADIIS @DF-RKS iter 101: -3501.53677926232285 4.32799e-03 8.57679e-04 DIIS/ADIIS @DF-RKS iter 102: -3501.57404561638305 -3.72664e-02 7.93004e-04 DIIS/ADIIS @DF-RKS iter 103: -3501.96057806795534 -3.86532e-01 3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: -3498.84936859290565 -5.30916e-03 1.94450e-03 DIIS/ADIIS @DF-RKS iter 158: -3498.87198507203857 -2.26165e-02 1.92975e-03 DIIS/ADIIS @DF-RKS iter 159: -3498.85819358431490 1.37915e-02 1.93772e-03 DIIS/ADIIS @DF-RKS iter 160: -3498.86025637546345 -2.06279e-03 1.93644e-03 DIIS/ADIIS @DF-RKS iter 161: -3494.20862677704326 4.65163e+00 2.83220e-03 DIIS/ADIIS @DF-RKS iter 162: -3498.83733108850902 -4.62870e+00 1.95393e-03 DIIS/ADIIS @DF-RKS iter 163: -3501.96287981886326 -3.12555e+00 3.58582e-04 DIIS/ADIIS @DF-RKS iter 164: -3501.55549831133203 4.07382e-01 8.32805e-04 DIIS/ADIIS @DF-RKS iter 165: -3501.56978452107205 -1.42862e-02 7.98767e-04 DIIS/ADIIS @DF-RKS iter 166: -3501.58922030883787 -1.94358e-02 7.50530e-04 DIIS/ADIIS @DF-RKS iter 167: -3501.59610563683191 -6.88533e-03 7.37038e-04 DIIS/ADIIS @DF-RKS iter 168: -3501.59639999469937 -2.94358e-04 7.36251e-04 DIIS/ADIIS @DF-RKS iter 169: -3501.59799914237374 -1.59915e-03 7.34121e-04 DIIS/ADIIS @DF-RKS iter 170: -3501.95691169732709 -3.58913e-01 4.00611e-04 DIIS/ADIIS @DF-RKS iter 171: -3501.98747821312008 -3.05665e-02 3.26100e-04 DIIS/ADIIS @DF-RKS iter 172: -3501.97077975116736 1.66985e-02 3.52388e-04 DIIS/ADIIS @DF-RKS iter 173: -3501.96367837862454 7.10137e-03 3.64659e-04 DIIS/ADIIS @DF-RKS iter 174: -3501.95629162610112 7.38675e-03 3.88934e-04 DIIS/ADIIS @DF-RKS iter 175: -3501.96055148887444 -4.25986e-03 3.77831e-04 DIIS/ADIIS @DF-RKS iter 176: -3501.96081031776430 -2.58829e-04 3.75580e-04 DIIS/ADIIS @DF-RKS iter 177: -3501.96342043646791 -2.61012e-03 3.65922e-04 DIIS/ADIIS @DF-RKS iter 178: -3501.96345262165596 -3.21852e-05 3.60815e-04 DIIS/ADIIS @DF-RKS iter 179: -3501.58992462047536 3.73528e-01 7.57741e-04 DIIS/ADIIS @DF-RKS iter 180: -3501.58013820737597 9.78641e-03 7.75472e-04 DIIS/ADIIS @DF-RKS iter 181: -3501.58066454670188 -5.26339e-04 7.74773e-04 DIIS/ADIIS @DF-RKS iter 182: -3501.58794625953806 -7.28171e-03 7.66434e-04 DIIS/ADIIS @DF-RKS iter 183: -3501.58555824476116 2.38801e-03 7.70535e-04 DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-03 DIIS/ADIIS 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 03:04PM Process ID: 4121 Host: openff-qca-qm-lw-largemem-5965789fb8-7czj8 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.4365036208878554, 0.5693399696668654, -26.23025896408766, -2.9037177303423594, 1.3358214225781255, -23.769113574480738, -5.06123906620987, 2.5580923223258405, -23.262963611919044, -5.487201505471722, 3.375481989729611, -20.873318919875825, -3.9345830781172504, 3.1378148796185097, -18.89233159948209, -1.8530703162285687, 1.8322924931800577, -19.435123430517223, -1.1597474768703475, 0.8847329519458131, -21.807023332374985, 1.0928275536413272, -0.48171689476784396, -21.645739446706685, 1.6896020986688791, -0.37804248163718507, -19.231827099429534, 0.025096601037494327, 1.0266678337905362, -17.787262535453834, -0.13387465390462883, 1.143429886002673, -15.04776442922196, 1.6208979928146992, 0.3424437976412418, -14.27591662388872, -0.40753791758801344, 3.8353754439495553, -13.998555567011493, 2.0506103058222394, 4.912749084208708, -13.570360023789954, -1.5199820581462031, 4.984703082104791, -15.299373354987827, -1.8948308284577944, 3.389219347926909, -11.549151888866403, -0.218947233499459, 2.669318672139331, -9.53688489459662, -2.9641443712840148, 5.067594250314092, -10.984875874577222, -3.6409950007843013, 1.213909021400522, -12.28919550170932, -6.133031743308006, 2.3059399047469817, -13.228273795293624, -7.745352078916499, 0.4418526567303705, -14.210537503371665, -10.514614917943657, 1.6421948898664276, -15.29493136971623, -11.374945032873619, 2.789923107595035, -12.513634050356988, -13.446460639192104, 4.20844504358683, -10.726746798479837, -11.333113222993253, 4.968593209306775, -8.368968479100833, -9.813944370824482, 7.159205758652419, -8.614772789533008, -8.379467636692418, 7.288846109788135, -6.096165761982634, -7.553945844004362, 9.164153575674305, -5.7974554043864925, -10.160943551208137, 6.843325890929563, -4.097365628890655, -6.174512322240242, 5.362565412673495, -6.057470940910386, -6.56271665034364, 3.912082548290589, -7.495470414196078, -3.902879758643502, 6.6972740696267, -6.6741291615457525, -5.892863819077204, 3.9512067043185137, -3.547173684132606, -7.659476461083344, --- 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 2 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-09-08 01:25 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 176 108 0 34 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 16657 260 16 97 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 23 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175927, 137175987, 137175989, 137175994, 137175997, 137176025, 137176026, 137176038, 137176040, 137176111, 137176112, 137176122, 137176127, 137176128, 137176130, 137176131, 137176132, 137176134, 137176147, 137176150, 137176152, 137176153, 137176154} ------------------------------------- ------------------------------------- count : 18 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175495, 137175510, 137175514, 137175673, 137190303, 137230744, 137585506, 137589884, 137670369, 137706489, 137732117, 137868191, 137937470, 138112638, 138136308, 138218818, 138238234} ------------------------------------- ------------------------------------- count : 10 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175923, 137175926, 137175929, 137175991, 137175992, 137175995, 137176030, 137176039, 137176129, 137176151} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, -11.522288272027774, 1.4858891683272377, -3.482244435946607, -10.714209997826694, -1.0591175204170928, -2.401671429624648, -10.992995893109214, -2.8950403238175335, -4.338458570858605, -10.293167505970322, -5.8787895071840355, -3.7773063131712825, -7.301851588620833, -5.471842320340122, -2.9713879231280225, -5.0940751855509845, -7.489551148083574, -2.13698318153803, -2.793342077135882, -5.443034351158863, -1.633776931399751, -1.4593465764847382, -4.440080527213525, -3.714735978368105, 0.5940031751874233, -2.7282572727069283, -2.660039884597548, -0.23297889473201142, -1.2444830558498465, -1.4809242709300343, 2.322216535876014, -1.6217112310290247, -4.676313484936795, 3.4354177427595274, 0.6464417136197601, -3.7088608533892637, 1.3745705523022005, -1.1709896777404762, -6.459479646675711, 4.318473807099056, -3.6943447440804063, -4.91580748440535, 6.663562094035335, -2.852109428283624, -5.935271542741848, 3.5896753635575993, -5.232649709807449, -6.100536482976528, 4.593181888149353, -4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: -3501.95781234589322 -1.53363e-04 3.76883e-04 DIIS/ADIIS @DF-RKS iter 91: -3501.96370691383981 -5.89457e-03 3.56591e-04 DIIS/ADIIS @DF-RKS iter 92: -3501.96263477515367 1.07214e-03 3.59288e-04 DIIS/ADIIS @DF-RKS iter 93: -3501.58083362900652 3.81801e-01 7.73845e-04 DIIS/ADIIS @DF-RKS iter 94: -3501.96218604265778 -3.81352e-01 3.67254e-04 DIIS/ADIIS @DF-RKS iter 95: -3501.95646803021145 5.71801e-03 3.85547e-04 DIIS/ADIIS @DF-RKS iter 96: -3501.61337628950787 3.43092e-01 7.43188e-04 DIIS/ADIIS @DF-RKS iter 97: -3501.97182140036239 -3.58445e-01 3.41026e-04 DIIS/ADIIS @DF-RKS iter 98: -3501.57384076718881 3.97981e-01 7.92870e-04 DIIS/ADIIS @DF-RKS iter 99: -3501.54893103586119 2.49097e-02 8.36117e-04 DIIS/ADIIS @DF-RKS iter 100: -3501.54110724842803 7.82379e-03 8.50179e-04 DIIS/ADIIS @DF-RKS iter 101: -3501.53677926232285 4.32799e-03 8.57679e-04 DIIS/ADIIS @DF-RKS iter 102: -3501.57404561638305 -3.72664e-02 7.93004e-04 DIIS/ADIIS @DF-RKS iter 103: -3501.96057806795534 -3.86532e-01 3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: -3498.84936859290565 -5.30916e-03 1.94450e-03 DIIS/ADIIS @DF-RKS iter 158: -3498.87198507203857 -2.26165e-02 1.92975e-03 DIIS/ADIIS @DF-RKS iter 159: -3498.85819358431490 1.37915e-02 1.93772e-03 DIIS/ADIIS @DF-RKS iter 160: -3498.86025637546345 -2.06279e-03 1.93644e-03 DIIS/ADIIS @DF-RKS iter 161: -3494.20862677704326 4.65163e+00 2.83220e-03 DIIS/ADIIS @DF-RKS iter 162: -3498.83733108850902 -4.62870e+00 1.95393e-03 DIIS/ADIIS @DF-RKS iter 163: -3501.96287981886326 -3.12555e+00 3.58582e-04 DIIS/ADIIS @DF-RKS iter 164: -3501.55549831133203 4.07382e-01 8.32805e-04 DIIS/ADIIS @DF-RKS iter 165: -3501.56978452107205 -1.42862e-02 7.98767e-04 DIIS/ADIIS @DF-RKS iter 166: -3501.58922030883787 -1.94358e-02 7.50530e-04 DIIS/ADIIS @DF-RKS iter 167: -3501.59610563683191 -6.88533e-03 7.37038e-04 DIIS/ADIIS @DF-RKS iter 168: -3501.59639999469937 -2.94358e-04 7.36251e-04 DIIS/ADIIS @DF-RKS iter 169: -3501.59799914237374 -1.59915e-03 7.34121e-04 DIIS/ADIIS @DF-RKS iter 170: -3501.95691169732709 -3.58913e-01 4.00611e-04 DIIS/ADIIS @DF-RKS iter 171: -3501.98747821312008 -3.05665e-02 3.26100e-04 DIIS/ADIIS @DF-RKS iter 172: -3501.97077975116736 1.66985e-02 3.52388e-04 DIIS/ADIIS @DF-RKS iter 173: -3501.96367837862454 7.10137e-03 3.64659e-04 DIIS/ADIIS @DF-RKS iter 174: -3501.95629162610112 7.38675e-03 3.88934e-04 DIIS/ADIIS @DF-RKS iter 175: -3501.96055148887444 -4.25986e-03 3.77831e-04 DIIS/ADIIS @DF-RKS iter 176: -3501.96081031776430 -2.58829e-04 3.75580e-04 DIIS/ADIIS @DF-RKS iter 177: -3501.96342043646791 -2.61012e-03 3.65922e-04 DIIS/ADIIS @DF-RKS iter 178: -3501.96345262165596 -3.21852e-05 3.60815e-04 DIIS/ADIIS @DF-RKS iter 179: -3501.58992462047536 3.73528e-01 7.57741e-04 DIIS/ADIIS @DF-RKS iter 180: -3501.58013820737597 9.78641e-03 7.75472e-04 DIIS/ADIIS @DF-RKS iter 181: -3501.58066454670188 -5.26339e-04 7.74773e-04 DIIS/ADIIS @DF-RKS iter 182: -3501.58794625953806 -7.28171e-03 7.66434e-04 DIIS/ADIIS @DF-RKS iter 183: -3501.58555824476116 2.38801e-03 7.70535e-04 DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-03 DIIS/ADIIS 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 03:04PM Process ID: 4121 Host: openff-qca-qm-lw-largemem-5965789fb8-7czj8 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.4365036208878554, 0.5693399696668654, -26.23025896408766, -2.9037177303423594, 1.3358214225781255, -23.769113574480738, -5.06123906620987, 2.5580923223258405, -23.262963611919044, -5.487201505471722, 3.375481989729611, -20.873318919875825, -3.9345830781172504, 3.1378148796185097, -18.89233159948209, -1.8530703162285687, 1.8322924931800577, -19.435123430517223, -1.1597474768703475, 0.8847329519458131, -21.807023332374985, 1.0928275536413272, -0.48171689476784396, -21.645739446706685, 1.6896020986688791, -0.37804248163718507, -19.231827099429534, 0.025096601037494327, 1.0266678337905362, -17.787262535453834, -0.13387465390462883, 1.143429886002673, -15.04776442922196, 1.6208979928146992, 0.3424437976412418, -14.27591662388872, -0.40753791758801344, 3.8353754439495553, -13.998555567011493, 2.0506103058222394, 4.912749084208708, -13.570360023789954, -1.5199820581462031, 4.984703082104791, -15.299373354987827, -1.8948308284577944, 3.389219347926909, -11.549151888866403, -0.218947233499459, 2.669318672139331, -9.53688489459662, -2.9641443712840148, 5.067594250314092, -10.984875874577222, -3.6409950007843013, 1.213909021400522, -12.28919550170932, -6.133031743308006, 2.3059399047469817, -13.228273795293624, -7.745352078916499, 0.4418526567303705, -14.210537503371665, -10.514614917943657, 1.6421948898664276, -15.29493136971623, -11.374945032873619, 2.789923107595035, -12.513634050356988, -13.446460639192104, 4.20844504358683, -10.726746798479837, -11.333113222993253, 4.968593209306775, -8.368968479100833, -9.813944370824482, 7.159205758652419, -8.614772789533008, -8.379467636692418, 7.288846109788135, -6.096165761982634, -7.553945844004362, 9.164153575674305, -5.7974554043864925, -10.160943551208137, 6.843325890929563, -4.097365628890655, -6.174512322240242, 5.362565412673495, -6.057470940910386, -6.56271665034364, 3.912082548290589, -7.495470414196078, -3.902879758643502, 6.697 --- 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 2 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-09-08 03:57 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 177 128 0 13 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 16683 249 73 69 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 23 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175927, 137175987, 137175989, 137175994, 137175997, 137176025, 137176026, 137176038, 137176040, 137176111, 137176112, 137176122, 137176127, 137176128, 137176130, 137176131, 137176132, 137176134, 137176147, 137176150, 137176152, 137176153, 137176154} ------------------------------------- ------------------------------------- count : 10 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175923, 137175926, 137175929, 137175991, 137175992, 137175995, 137176030, 137176039, 137176129, 137176151} ------------------------------------- ------------------------------------- count : 6 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175488, 138121478, 137175495, 137175764, 137230744, 137190303} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, -11.522288272027774, 1.4858891683272377, -3.482244435946607, -10.714209997826694, -1.0591175204170928, -2.401671429624648, -10.992995893109214, -2.8950403238175335, -4.338458570858605, -10.293167505970322, -5.8787895071840355, -3.7773063131712825, -7.301851588620833, -5.471842320340122, -2.9713879231280225, -5.0940751855509845, -7.489551148083574, -2.13698318153803, -2.793342077135882, -5.443034351158863, -1.633776931399751, -1.4593465764847382, -4.440080527213525, -3.714735978368105, 0.5940031751874233, -2.7282572727069283, -2.660039884597548, -0.23297889473201142, -1.2444830558498465, -1.4809242709300343, 2.322216535876014, -1.6217112310290247, -4.676313484936795, 3.4354177427595274, 0.6464417136197601, -3.7088608533892637, 1.3745705523022005, -1.1709896777404762, -6.459479646675711, 4.318473807099056, -3.6943447440804063, -4.91580748440535, 6.663562094035335, -2.852109428283624, -5.935271542741848, 3.5896753635575993, -5.232649709807449, -6.100536482976528, 4.593181888149353, -4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: -3501.95781234589322 -1.53363e-04 3.76883e-04 DIIS/ADIIS @DF-RKS iter 91: -3501.96370691383981 -5.89457e-03 3.56591e-04 DIIS/ADIIS @DF-RKS iter 92: -3501.96263477515367 1.07214e-03 3.59288e-04 DIIS/ADIIS @DF-RKS iter 93: -3501.58083362900652 3.81801e-01 7.73845e-04 DIIS/ADIIS @DF-RKS iter 94: -3501.96218604265778 -3.81352e-01 3.67254e-04 DIIS/ADIIS @DF-RKS iter 95: -3501.95646803021145 5.71801e-03 3.85547e-04 DIIS/ADIIS @DF-RKS iter 96: -3501.61337628950787 3.43092e-01 7.43188e-04 DIIS/ADIIS @DF-RKS iter 97: -3501.97182140036239 -3.58445e-01 3.41026e-04 DIIS/ADIIS @DF-RKS iter 98: -3501.57384076718881 3.97981e-01 7.92870e-04 DIIS/ADIIS @DF-RKS iter 99: -3501.54893103586119 2.49097e-02 8.36117e-04 DIIS/ADIIS @DF-RKS iter 100: -3501.54110724842803 7.82379e-03 8.50179e-04 DIIS/ADIIS @DF-RKS iter 101: -3501.53677926232285 4.32799e-03 8.57679e-04 DIIS/ADIIS @DF-RKS iter 102: -3501.57404561638305 -3.72664e-02 7.93004e-04 DIIS/ADIIS @DF-RKS iter 103: -3501.96057806795534 -3.86532e-01 3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: -3498.84936859290565 -5.30916e-03 1.94450e-03 DIIS/ADIIS @DF-RKS iter 158: -3498.87198507203857 -2.26165e-02 1.92975e-03 DIIS/ADIIS @DF-RKS iter 159: -3498.85819358431490 1.37915e-02 1.93772e-03 DIIS/ADIIS @DF-RKS iter 160: -3498.86025637546345 -2.06279e-03 1.93644e-03 DIIS/ADIIS @DF-RKS iter 161: -3494.20862677704326 4.65163e+00 2.83220e-03 DIIS/ADIIS @DF-RKS iter 162: -3498.83733108850902 -4.62870e+00 1.95393e-03 DIIS/ADIIS @DF-RKS iter 163: -3501.96287981886326 -3.12555e+00 3.58582e-04 DIIS/ADIIS @DF-RKS iter 164: -3501.55549831133203 4.07382e-01 8.32805e-04 DIIS/ADIIS @DF-RKS iter 165: -3501.56978452107205 -1.42862e-02 7.98767e-04 DIIS/ADIIS @DF-RKS iter 166: -3501.58922030883787 -1.94358e-02 7.50530e-04 DIIS/ADIIS @DF-RKS iter 167: -3501.59610563683191 -6.88533e-03 7.37038e-04 DIIS/ADIIS @DF-RKS iter 168: -3501.59639999469937 -2.94358e-04 7.36251e-04 DIIS/ADIIS @DF-RKS iter 169: -3501.59799914237374 -1.59915e-03 7.34121e-04 DIIS/ADIIS @DF-RKS iter 170: -3501.95691169732709 -3.58913e-01 4.00611e-04 DIIS/ADIIS @DF-RKS iter 171: -3501.98747821312008 -3.05665e-02 3.26100e-04 DIIS/ADIIS @DF-RKS iter 172: -3501.97077975116736 1.66985e-02 3.52388e-04 DIIS/ADIIS @DF-RKS iter 173: -3501.96367837862454 7.10137e-03 3.64659e-04 DIIS/ADIIS @DF-RKS iter 174: -3501.95629162610112 7.38675e-03 3.88934e-04 DIIS/ADIIS @DF-RKS iter 175: -3501.96055148887444 -4.25986e-03 3.77831e-04 DIIS/ADIIS @DF-RKS iter 176: -3501.96081031776430 -2.58829e-04 3.75580e-04 DIIS/ADIIS @DF-RKS iter 177: -3501.96342043646791 -2.61012e-03 3.65922e-04 DIIS/ADIIS @DF-RKS iter 178: -3501.96345262165596 -3.21852e-05 3.60815e-04 DIIS/ADIIS @DF-RKS iter 179: -3501.58992462047536 3.73528e-01 7.57741e-04 DIIS/ADIIS @DF-RKS iter 180: -3501.58013820737597 9.78641e-03 7.75472e-04 DIIS/ADIIS @DF-RKS iter 181: -3501.58066454670188 -5.26339e-04 7.74773e-04 DIIS/ADIIS @DF-RKS iter 182: -3501.58794625953806 -7.28171e-03 7.66434e-04 DIIS/ADIIS @DF-RKS iter 183: -3501.58555824476116 2.38801e-03 7.70535e-04 DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-03 DIIS/ADIIS 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 03:04PM Process ID: 4121 Host: openff-qca-qm-lw-largemem-5965789fb8-7czj8 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.4365036208878554, 0.5693399696668654, -26.23025896408766, -2.9037177303423594, 1.3358214225781255, -23.769113574480738, -5.06123906620987, 2.5580923223258405, -23.262963611919044, -5.487201505471722, 3.375481989729611, -20.873318919875825, -3.9345830781172504, 3.1378148796185097, -18.89233159948209, -1.8530703162285687, 1.8322924931800577, -19.435123430517223, -1.1597474768703475, 0.8847329519458131, -21.807023332374985, 1.0928275536413272, -0.48171689476784396, -21.645739446706685, 1.6896020986688791, -0.37804248163718507, -19.231827099429534, 0.025096601037494327, 1.0266678337905362, -17.787262535453834, -0.13387465390462883, 1.143429886002673, -15.04776442922196, 1.6208979928146992, 0.3424437976412418, -14.27591662388872, -0.40753791758801344, 3.8353754439495553, -13.998555567011493, 2.0506103058222394, 4.912749084208708, -13.570360023789954, -1.5199820581462031, 4.984703082104791, -15.299373354987827, -1.8948308284577944, 3.389219347926909, -11.549151888866403, -0.218947233499459, 2.669318672139331, -9.53688489459662, -2.9641443712840148, 5.067594250314092, -10.984875874577222, -3.6409950007843013, 1.213909021400522, -12.28919550170932, -6.133031743308006, 2.3059399047469817, -13.228273795293624, -7.745352078916499, 0.4418526567303705, -14.210537503371665, -10.514614917943657, 1.6421948898664276, -15.29493136971623, -11.374945032873619, 2.789923107595035, -12.513634050356988, -13.446460639192104, 4.20844504358683, -10.726746798479837, -11.333113222993253, 4.968593209306775, -8.368968479100833, -9.813944370824482, 7.159205758652419, -8.614772789533008, -8.379467636692418, 7.288846109788135, -6.096165761982634, -7.553945844004362, 9.164153575674305, -5.7974554043864925, -10.160943551208137, 6.843325890929563, -4.097365628890655, -6.174512322240242, 5.362565412673495, -6.057470940910386, -6.56271665034364, 3.912082548290589, -7.495470414196078, -3.902879758643502, 6.6972740696267, -6.6741291615457525, -5.892863819077204, 3.9512067043185137, -3.547173684132606, -7.659476461083 --- 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 2 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-09-08 12:14 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 177 121 0 20 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 16765 228 70 81 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 23 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175927, 137175987, 137175989, 137175994, 137175997, 137176025, 137176026, 137176038, 137176040, 137176111, 137176112, 137176122, 137176127, 137176128, 137176130, 137176131, 137176132, 137176134, 137176147, 137176150, 137176152, 137176153, 137176154} ------------------------------------- ------------------------------------- count : 10 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175923, 137175926, 137175929, 137175991, 137175992, 137175995, 137176030, 137176039, 137176129, 137176151} ------------------------------------- ------------------------------------- count : 9 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175495, 137175673, 137175764, 137190303, 137868191, 137937470, 138218818, 138248428, 138248430} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, -11.522288272027774, 1.4858891683272377, -3.482244435946607, -10.714209997826694, -1.0591175204170928, -2.401671429624648, -10.992995893109214, -2.8950403238175335, -4.338458570858605, -10.293167505970322, -5.8787895071840355, -3.7773063131712825, -7.301851588620833, -5.471842320340122, -2.9713879231280225, -5.0940751855509845, -7.489551148083574, -2.13698318153803, -2.793342077135882, -5.443034351158863, -1.633776931399751, -1.4593465764847382, -4.440080527213525, -3.714735978368105, 0.5940031751874233, -2.7282572727069283, -2.660039884597548, -0.23297889473201142, -1.2444830558498465, -1.4809242709300343, 2.322216535876014, -1.6217112310290247, -4.676313484936795, 3.4354177427595274, 0.6464417136197601, -3.7088608533892637, 1.3745705523022005, -1.1709896777404762, -6.459479646675711, 4.318473807099056, -3.6943447440804063, -4.91580748440535, 6.663562094035335, -2.852109428283624, -5.935271542741848, 3.5896753635575993, -5.232649709807449, -6.100536482976528, 4.593181888149353, -4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: -3501.95781234589322 -1.53363e-04 3.76883e-04 DIIS/ADIIS @DF-RKS iter 91: -3501.96370691383981 -5.89457e-03 3.56591e-04 DIIS/ADIIS @DF-RKS iter 92: -3501.96263477515367 1.07214e-03 3.59288e-04 DIIS/ADIIS @DF-RKS iter 93: -3501.58083362900652 3.81801e-01 7.73845e-04 DIIS/ADIIS @DF-RKS iter 94: -3501.96218604265778 -3.81352e-01 3.67254e-04 DIIS/ADIIS @DF-RKS iter 95: -3501.95646803021145 5.71801e-03 3.85547e-04 DIIS/ADIIS @DF-RKS iter 96: -3501.61337628950787 3.43092e-01 7.43188e-04 DIIS/ADIIS @DF-RKS iter 97: -3501.97182140036239 -3.58445e-01 3.41026e-04 DIIS/ADIIS @DF-RKS iter 98: -3501.57384076718881 3.97981e-01 7.92870e-04 DIIS/ADIIS @DF-RKS iter 99: -3501.54893103586119 2.49097e-02 8.36117e-04 DIIS/ADIIS @DF-RKS iter 100: -3501.54110724842803 7.82379e-03 8.50179e-04 DIIS/ADIIS @DF-RKS iter 101: -3501.53677926232285 4.32799e-03 8.57679e-04 DIIS/ADIIS @DF-RKS iter 102: -3501.57404561638305 -3.72664e-02 7.93004e-04 DIIS/ADIIS @DF-RKS iter 103: -3501.96057806795534 -3.86532e-01 3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: -3498.84936859290565 -5.30916e-03 1.94450e-03 DIIS/ADIIS @DF-RKS iter 158: -3498.87198507203857 -2.26165e-02 1.92975e-03 DIIS/ADIIS @DF-RKS iter 159: -3498.85819358431490 1.37915e-02 1.93772e-03 DIIS/ADIIS @DF-RKS iter 160: -3498.86025637546345 -2.06279e-03 1.93644e-03 DIIS/ADIIS @DF-RKS iter 161: -3494.20862677704326 4.65163e+00 2.83220e-03 DIIS/ADIIS @DF-RKS iter 162: -3498.83733108850902 -4.62870e+00 1.95393e-03 DIIS/ADIIS @DF-RKS iter 163: -3501.96287981886326 -3.12555e+00 3.58582e-04 DIIS/ADIIS @DF-RKS iter 164: -3501.55549831133203 4.07382e-01 8.32805e-04 DIIS/ADIIS @DF-RKS iter 165: -3501.56978452107205 -1.42862e-02 7.98767e-04 DIIS/ADIIS @DF-RKS iter 166: -3501.58922030883787 -1.94358e-02 7.50530e-04 DIIS/ADIIS @DF-RKS iter 167: -3501.59610563683191 -6.88533e-03 7.37038e-04 DIIS/ADIIS @DF-RKS iter 168: -3501.59639999469937 -2.94358e-04 7.36251e-04 DIIS/ADIIS @DF-RKS iter 169: -3501.59799914237374 -1.59915e-03 7.34121e-04 DIIS/ADIIS @DF-RKS iter 170: -3501.95691169732709 -3.58913e-01 4.00611e-04 DIIS/ADIIS @DF-RKS iter 171: -3501.98747821312008 -3.05665e-02 3.26100e-04 DIIS/ADIIS @DF-RKS iter 172: -3501.97077975116736 1.66985e-02 3.52388e-04 DIIS/ADIIS @DF-RKS iter 173: -3501.96367837862454 7.10137e-03 3.64659e-04 DIIS/ADIIS @DF-RKS iter 174: -3501.95629162610112 7.38675e-03 3.88934e-04 DIIS/ADIIS @DF-RKS iter 175: -3501.96055148887444 -4.25986e-03 3.77831e-04 DIIS/ADIIS @DF-RKS iter 176: -3501.96081031776430 -2.58829e-04 3.75580e-04 DIIS/ADIIS @DF-RKS iter 177: -3501.96342043646791 -2.61012e-03 3.65922e-04 DIIS/ADIIS @DF-RKS iter 178: -3501.96345262165596 -3.21852e-05 3.60815e-04 DIIS/ADIIS @DF-RKS iter 179: -3501.58992462047536 3.73528e-01 7.57741e-04 DIIS/ADIIS @DF-RKS iter 180: -3501.58013820737597 9.78641e-03 7.75472e-04 DIIS/ADIIS @DF-RKS iter 181: -3501.58066454670188 -5.26339e-04 7.74773e-04 DIIS/ADIIS @DF-RKS iter 182: -3501.58794625953806 -7.28171e-03 7.66434e-04 DIIS/ADIIS @DF-RKS iter 183: -3501.58555824476116 2.38801e-03 7.70535e-04 DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-03 DIIS/ADIIS 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 03:04PM Process ID: 4121 Host: openff-qca-qm-lw-largemem-5965789fb8-7czj8 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.4365036208878554, 0.5693399696668654, -26.23025896408766, -2.9037177303423594, 1.3358214225781255, -23.769113574480738, -5.06123906620987, 2.5580923223258405, -23.262963611919044, -5.487201505471722, 3.375481989729611, -20.873318919875825, -3.9345830781172504, 3.1378148796185097, -18.89233159948209, -1.8530703162285687, 1.8322924931800577, -19.435123430517223, -1.1597474768703475, 0.8847329519458131, -21.807023332374985, 1.0928275536413272, -0.48171689476784396, -21.645739446706685, 1.6896020986688791, -0.37804248163718507, -19.231827099429534, 0.025096601037494327, 1.0266678337905362, -17.787262535453834, -0.13387465390462883, 1.143429886002673, -15.04776442922196, 1.6208979928146992, 0.3424437976412418, -14.27591662388872, -0.40753791758801344, 3.8353754439495553, -13.998555567011493, 2.0506103058222394, 4.912749084208708, -13.570360023789954, -1.5199820581462031, 4.984703082104791, -15.299373354987827, -1.8948308284577944, 3.389219347926909, -11.549151888866403, -0.218947233499459, 2.669318672139331, -9.53688489459662, -2.9641443712840148, 5.067594250314092, -10.984875874577222, -3.6409950007843013, 1.213909021400522, -12.28919550170932, -6.133031743308006, 2.3059399047469817, -13.228273795293624, -7.745352078916499, 0.4418526567303705, -14.210537503371665, -10.514614917943657, 1.6421948898664276, -15.29493136971623, -11.374945032873619, 2.789923107595035, -12.513634050356988, -13.446460639192104, 4.20844504358683, -10.726746798479837, -11.333113222993253, 4.968593209306775, -8.368968479100833, -9.813944370824482, 7.159205758652419, -8.614772789533008, -8.379467636692418, 7.288846109788135, -6.096165761982634, -7.553945844004362, 9.164153575674305, -5.7974554043864925, -10.160943551208137, 6.843325890929563, -4.097365628890655, -6.174512322240242, 5.362565412673495, -6.057470940910386, -6.56271665034364, 3.912082548290589, -7.495470414196078, -3.902879758643502, 6.6972740696267, -6.6741291615457525, -5.892863819077204, 3.9512067043185137, - --- 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 2 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-09-09 08:57 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 181 98 0 39 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 17003 231 0 128 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 51 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175794, 137175802, 137175823, 137175829, 137175831, 137175835, 137175919, 137175927, 137175937, 137175959, 137175982, 137175987, 137175989, 137175994, 137175997, 137176003, 137176009, 137176012, 137176019, 137176023, 137176025, 137176026, 137176027, 137176032, 137176038, 137176040, 137176057, 137176058, 137176060, 137176070, 137176073, 137176081, 137176088, 137176089, 137176094, 137176111, 137176112, 137176118, 137176122, 137176127, 137176128, 137176130, 137176131, 137176132, 137176134, 137176143, 137176147, 137176150, 137176152, 137176153, 137176154} ------------------------------------- ------------------------------------- count : 23 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175488, 137175495, 137175510, 137175673, 137175764, 137176202, 137190303, 137230744, 137589884, 137670369, 137868191, 137937470, 137950994, 138100052, 138121478, 138136308, 138236256, 138248430, 138252264, 138255962, 138258279, 138265729} ------------------------------------- ------------------------------------- count : 11 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175923, 137175926, 137175929, 137175991, 137175992, 137175995, 137176030, 137176039, 137176076, 137176129, 137176151} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, -11.522288272027774, 1.4858891683272377, -3.482244435946607, -10.714209997826694, -1.0591175204170928, -2.401671429624648, -10.992995893109214, -2.8950403238175335, -4.338458570858605, -10.293167505970322, -5.8787895071840355, -3.7773063131712825, -7.301851588620833, -5.471842320340122, -2.9713879231280225, -5.0940751855509845, -7.489551148083574, -2.13698318153803, -2.793342077135882, -5.443034351158863, -1.633776931399751, -1.4593465764847382, -4.440080527213525, -3.714735978368105, 0.5940031751874233, -2.7282572727069283, -2.660039884597548, -0.23297889473201142, -1.2444830558498465, -1.4809242709300343, 2.322216535876014, -1.6217112310290247, -4.676313484936795, 3.4354177427595274, 0.6464417136197601, -3.7088608533892637, 1.3745705523022005, -1.1709896777404762, -6.459479646675711, 4.318473807099056, -3.6943447440804063, -4.91580748440535, 6.663562094035335, -2.852109428283624, -5.935271542741848, 3.5896753635575993, -5.232649709807449, -6.100536482976528, 4.593181888149353, -4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: -3501.95781234589322 -1.53363e-04 3.76883e-04 DIIS/ADIIS @DF-RKS iter 91: -3501.96370691383981 -5.89457e-03 3.56591e-04 DIIS/ADIIS @DF-RKS iter 92: -3501.96263477515367 1.07214e-03 3.59288e-04 DIIS/ADIIS @DF-RKS iter 93: -3501.58083362900652 3.81801e-01 7.73845e-04 DIIS/ADIIS @DF-RKS iter 94: -3501.96218604265778 -3.81352e-01 3.67254e-04 DIIS/ADIIS @DF-RKS iter 95: -3501.95646803021145 5.71801e-03 3.85547e-04 DIIS/ADIIS @DF-RKS iter 96: -3501.61337628950787 3.43092e-01 7.43188e-04 DIIS/ADIIS @DF-RKS iter 97: -3501.97182140036239 -3.58445e-01 3.41026e-04 DIIS/ADIIS @DF-RKS iter 98: -3501.57384076718881 3.97981e-01 7.92870e-04 DIIS/ADIIS @DF-RKS iter 99: -3501.54893103586119 2.49097e-02 8.36117e-04 DIIS/ADIIS @DF-RKS iter 100: -3501.54110724842803 7.82379e-03 8.50179e-04 DIIS/ADIIS @DF-RKS iter 101: -3501.53677926232285 4.32799e-03 8.57679e-04 DIIS/ADIIS @DF-RKS iter 102: -3501.57404561638305 -3.72664e-02 7.93004e-04 DIIS/ADIIS @DF-RKS iter 103: -3501.96057806795534 -3.86532e-01 3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: -3498.84936859290565 -5.30916e-03 1.94450e-03 DIIS/ADIIS @DF-RKS iter 158: -3498.87198507203857 -2.26165e-02 1.92975e-03 DIIS/ADIIS @DF-RKS iter 159: -3498.85819358431490 1.37915e-02 1.93772e-03 DIIS/ADIIS @DF-RKS iter 160: -3498.86025637546345 -2.06279e-03 1.93644e-03 DIIS/ADIIS @DF-RKS iter 161: -3494.20862677704326 4.65163e+00 2.83220e-03 DIIS/ADIIS @DF-RKS iter 162: -3498.83733108850902 -4.62870e+00 1.95393e-03 DIIS/ADIIS @DF-RKS iter 163: -3501.96287981886326 -3.12555e+00 3.58582e-04 DIIS/ADIIS @DF-RKS iter 164: -3501.55549831133203 4.07382e-01 8.32805e-04 DIIS/ADIIS @DF-RKS iter 165: -3501.56978452107205 -1.42862e-02 7.98767e-04 DIIS/ADIIS @DF-RKS iter 166: -3501.58922030883787 -1.94358e-02 7.50530e-04 DIIS/ADIIS @DF-RKS iter 167: -3501.59610563683191 -6.88533e-03 7.37038e-04 DIIS/ADIIS @DF-RKS iter 168: -3501.59639999469937 -2.94358e-04 7.36251e-04 DIIS/ADIIS @DF-RKS iter 169: -3501.59799914237374 -1.59915e-03 7.34121e-04 DIIS/ADIIS @DF-RKS iter 170: -3501.95691169732709 -3.58913e-01 4.00611e-04 DIIS/ADIIS @DF-RKS iter 171: -3501.98747821312008 -3.05665e-02 3.26100e-04 DIIS/ADIIS @DF-RKS iter 172: -3501.97077975116736 1.66985e-02 3.52388e-04 DIIS/ADIIS @DF-RKS iter 173: -3501.96367837862454 7.10137e-03 3.64659e-04 DIIS/ADIIS @DF-RKS iter 174: -3501.95629162610112 7.38675e-03 3.88934e-04 DIIS/ADIIS @DF-RKS iter 175: -3501.96055148887444 -4.25986e-03 3.77831e-04 DIIS/ADIIS @DF-RKS iter 176: -3501.96081031776430 -2.58829e-04 3.75580e-04 DIIS/ADIIS @DF-RKS iter 177: -3501.96342043646791 -2.61012e-03 3.65922e-04 DIIS/ADIIS @DF-RKS iter 178: -3501.96345262165596 -3.21852e-05 3.60815e-04 DIIS/ADIIS @DF-RKS iter 179: -3501.58992462047536 3.73528e-01 7.57741e-04 DIIS/ADIIS @DF-RKS iter 180: -3501.58013820737597 9.78641e-03 7.75472e-04 DIIS/ADIIS @DF-RKS iter 181: -3501.58066454670188 -5.26339e-04 7.74773e-04 DIIS/ADIIS @DF-RKS iter 182: -3501.58794625953806 -7.28171e-03 7.66434e-04 DIIS/ADIIS @DF-RKS iter 183: -3501.58555824476116 2.38801e-03 7.70535e-04 DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-03 DIIS/ADIIS 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 03:04PM Process ID: 4121 Host: openff-qca-qm-lw-largemem-5965789fb8-7czj8 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.4365036208878554, 0.5693399696668654, -26.23025896408766, -2.9037177303423594, 1.3358214225781255, -23.769113574480738, -5.06123906620987, 2.5580923223258405, -23.262963611919044, -5.487201505471722, 3.375481989729611, -20.873318919875825, -3.9345830781172504, 3.1378148796185097, -18.89233159948209, -1.8530703162285687, 1.8322924931800577, -19.435123430517223, -1.1597474768703475, 0.8847329519458131, -21.807023332374985, 1.0928275536413272, -0.48171689476784396, -21.645739446706685, 1.6896020986688791, -0.37804248163718507, -19.231827099429534, 0.025096601037494327, 1.0266678337905362, -17.787262535453834, -0.13387465390462883, 1.143429886002673, -15.04776442922196, 1.6208979928146992, 0.3424437976412418, -14.27591662388872, -0.40753791758801344, 3.8353754439495553, -13.998555567011493, 2.0506103058222394, 4.912749084208708, -13.570360023789954, -1.5199820581462031, 4.984703082104791, -15.299373354987827, -1.8948308284577944, 3.389219347926909, -11.549151888866403, -0.218947233499459, 2.669318672139331, -9.53688489459662, -2.9641443712840148, 5.067594250314092, -10.984875874577222, -3.6409950007843013, 1.213909021400522, -12.28919550170932, -6.133031743308006, 2.3059399047469817, -13.228273795293624, -7.745352078916499, 0.4418526567303705, -14.210537503371665, -10.514614917943657, 1.6421948898664276, -15.29493136971623, -11.374945032873619, 2.789923107595035, -12.513634050356988, -13.446460639192104, 4.20844504358683, -10.726746798479837, -11.333113222993253, 4.968593209306775, -8.368968479100833, -9.813944370824482, 7.159205758652419, -8.614772789533008, -8.379467636692418, 7.288846109788135, --- 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 2 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-09-09 12:06 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 182 121 0 15 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 17039 257 0 100 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 51 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175794, 137175802, 137175823, 137175829, 137175831, 137175835, 137175919, 137175927, 137175937, 137175959, 137175982, 137175987, 137175989, 137175994, 137175997, 137176003, 137176009, 137176012, 137176019, 137176023, 137176025, 137176032, 137176038, 137176040, 137176057, 137176058, 137176060, 137176070, 137176073, 137176081, 137176088, 137176089, 137176094, 137176105, 137176110, 137176111, 137176112, 137176118, 137176122, 137176127, 137176128, 137176130, 137176131, 137176132, 137176134, 137176143, 137176147, 137176150, 137176152, 137176153, 137176154} ------------------------------------- ------------------------------------- count : 10 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175923, 137175926, 137175929, 137175991, 137175992, 137175995, 137176039, 137176076, 137176129, 137176151} ------------------------------------- ------------------------------------- count : 5 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138265729, 138252264, 137230744, 138112638, 137190303} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, -11.522288272027774, 1.4858891683272377, -3.482244435946607, -10.714209997826694, -1.0591175204170928, -2.401671429624648, -10.992995893109214, -2.8950403238175335, -4.338458570858605, -10.293167505970322, -5.8787895071840355, -3.7773063131712825, -7.301851588620833, -5.471842320340122, -2.9713879231280225, -5.0940751855509845, -7.489551148083574, -2.13698318153803, -2.793342077135882, -5.443034351158863, -1.633776931399751, -1.4593465764847382, -4.440080527213525, -3.714735978368105, 0.5940031751874233, -2.7282572727069283, -2.660039884597548, -0.23297889473201142, -1.2444830558498465, -1.4809242709300343, 2.322216535876014, -1.6217112310290247, -4.676313484936795, 3.4354177427595274, 0.6464417136197601, -3.7088608533892637, 1.3745705523022005, -1.1709896777404762, -6.459479646675711, 4.318473807099056, -3.6943447440804063, -4.91580748440535, 6.663562094035335, -2.852109428283624, -5.935271542741848, 3.5896753635575993, -5.232649709807449, -6.100536482976528, 4.593181888149353, -4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: -3501.95781234589322 -1.53363e-04 3.76883e-04 DIIS/ADIIS @DF-RKS iter 91: -3501.96370691383981 -5.89457e-03 3.56591e-04 DIIS/ADIIS @DF-RKS iter 92: -3501.96263477515367 1.07214e-03 3.59288e-04 DIIS/ADIIS @DF-RKS iter 93: -3501.58083362900652 3.81801e-01 7.73845e-04 DIIS/ADIIS @DF-RKS iter 94: -3501.96218604265778 -3.81352e-01 3.67254e-04 DIIS/ADIIS @DF-RKS iter 95: -3501.95646803021145 5.71801e-03 3.85547e-04 DIIS/ADIIS @DF-RKS iter 96: -3501.61337628950787 3.43092e-01 7.43188e-04 DIIS/ADIIS @DF-RKS iter 97: -3501.97182140036239 -3.58445e-01 3.41026e-04 DIIS/ADIIS @DF-RKS iter 98: -3501.57384076718881 3.97981e-01 7.92870e-04 DIIS/ADIIS @DF-RKS iter 99: -3501.54893103586119 2.49097e-02 8.36117e-04 DIIS/ADIIS @DF-RKS iter 100: -3501.54110724842803 7.82379e-03 8.50179e-04 DIIS/ADIIS @DF-RKS iter 101: -3501.53677926232285 4.32799e-03 8.57679e-04 DIIS/ADIIS @DF-RKS iter 102: -3501.57404561638305 -3.72664e-02 7.93004e-04 DIIS/ADIIS @DF-RKS iter 103: -3501.96057806795534 -3.86532e-01 3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: -3498.84936859290565 -5.30916e-03 1.94450e-03 DIIS/ADIIS @DF-RKS iter 158: -3498.87198507203857 -2.26165e-02 1.92975e-03 DIIS/ADIIS @DF-RKS iter 159: -3498.85819358431490 1.37915e-02 1.93772e-03 DIIS/ADIIS @DF-RKS iter 160: -3498.86025637546345 -2.06279e-03 1.93644e-03 DIIS/ADIIS @DF-RKS iter 161: -3494.20862677704326 4.65163e+00 2.83220e-03 DIIS/ADIIS @DF-RKS iter 162: -3498.83733108850902 -4.62870e+00 1.95393e-03 DIIS/ADIIS @DF-RKS iter 163: -3501.96287981886326 -3.12555e+00 3.58582e-04 DIIS/ADIIS @DF-RKS iter 164: -3501.55549831133203 4.07382e-01 8.32805e-04 DIIS/ADIIS @DF-RKS iter 165: -3501.56978452107205 -1.42862e-02 7.98767e-04 DIIS/ADIIS @DF-RKS iter 166: -3501.58922030883787 -1.94358e-02 7.50530e-04 DIIS/ADIIS @DF-RKS iter 167: -3501.59610563683191 -6.88533e-03 7.37038e-04 DIIS/ADIIS @DF-RKS iter 168: -3501.59639999469937 -2.94358e-04 7.36251e-04 DIIS/ADIIS @DF-RKS iter 169: -3501.59799914237374 -1.59915e-03 7.34121e-04 DIIS/ADIIS @DF-RKS iter 170: -3501.95691169732709 -3.58913e-01 4.00611e-04 DIIS/ADIIS @DF-RKS iter 171: -3501.98747821312008 -3.05665e-02 3.26100e-04 DIIS/ADIIS @DF-RKS iter 172: -3501.97077975116736 1.66985e-02 3.52388e-04 DIIS/ADIIS @DF-RKS iter 173: -3501.96367837862454 7.10137e-03 3.64659e-04 DIIS/ADIIS @DF-RKS iter 174: -3501.95629162610112 7.38675e-03 3.88934e-04 DIIS/ADIIS @DF-RKS iter 175: -3501.96055148887444 -4.25986e-03 3.77831e-04 DIIS/ADIIS @DF-RKS iter 176: -3501.96081031776430 -2.58829e-04 3.75580e-04 DIIS/ADIIS @DF-RKS iter 177: -3501.96342043646791 -2.61012e-03 3.65922e-04 DIIS/ADIIS @DF-RKS iter 178: -3501.96345262165596 -3.21852e-05 3.60815e-04 DIIS/ADIIS @DF-RKS iter 179: -3501.58992462047536 3.73528e-01 7.57741e-04 DIIS/ADIIS @DF-RKS iter 180: -3501.58013820737597 9.78641e-03 7.75472e-04 DIIS/ADIIS @DF-RKS iter 181: -3501.58066454670188 -5.26339e-04 7.74773e-04 DIIS/ADIIS @DF-RKS iter 182: -3501.58794625953806 -7.28171e-03 7.66434e-04 DIIS/ADIIS @DF-RKS iter 183: -3501.58555824476116 2.38801e-03 7.70535e-04 DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-03 DIIS/ADIIS 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 03:04PM Process ID: 4121 Host: openff-qca-qm-lw-largemem-5965789fb8-7czj8 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.4365036208878554, 0.5693399696668654, -26.23025896408766, -2.9037177303423594, 1.3358214225781255, -23.769113574480738, -5.06123906620987, 2.5580923223258405, -23.262963611919044, -5.487201505471722, 3.375481989729611, -20.873318919875825, -3.9345830781172504, 3.1378148796185097, -18.89233159948209, -1.8530703162285687, 1.8322924931800577, -19.435123430517223, -1.1597474768703475, 0.8847329519458131, -21.807023332374985, 1.0928275536413272, -0.48171689476784396, -21.645739446706685, 1.6896020986688791, -0.37804248163718507, -19.231827099429534, 0.025096601037494327, 1.0266678337905362, -17.787262535453834, -0.13387465390462883, 1.143429886002673, -15.04776442922196, 1.6208979928146992, 0.3424437976412418, -14.27591662388872, -0.40753791758801344, 3.8353754439495553, -13.998555567011493, 2.0506103058222394, 4.912749084208708, -13.570360023789954, -1.5199820581462031, 4.984703082104791, -15.299373354987827, -1.8948308284577944, 3.389219347926909, -11.549151888866403, -0.218947233499459, 2.669318672139331, -9.53688489459662, -2.9641443712840148, 5.067594250314092, -10.984875874577222, -3.6409950007843013, 1.213909021400522, -12.28919550170932, -6.133031743308006, 2.3059399047469817, -13.228273795293624, -7.745352078916499, 0.4418526567303705, -14.210537503371665, -10.514614917943657, 1.6421948898664276, -15.29493136971623, -11.374945032873619, 2.789923107595035, -12.513634050356988, -13.446460639192104, 4.20844504358683, -10.726746798479837, -11.333113222993253, 4.968593209306775, -8.368968479100833, -9.813944370824482, 7.159205758652419, -8.614772789533008, -8.379467636692418, 7.288846109788135, -6.096165761982634, -7.553945844004362, 9.164153575674305, -5.7974554043864925, -10.160943551208137, 6.843325890929563, -4.097365628890655, -6.174512322240242, 5.362565412673495, -6.057470940910386, -6.56271665034364, 3.912082548290589, -7.495470414196078, -3.902879758643502, 6.6972740696267, -6.6741291615457525, -5.892863819077204, 3.9512067043185137, -3.547173684132606, -7.659476461083344, 2.914606906059562, -3.2498306742622316, -3.800100049314067, 2.2140144543629483, -3.6394169990145318, -5.379227174879224, 5.727087952036915, -1.3334785705650367, -5.607585523901678, 4.389129681986255, 1.0865592751300823, -8.16894508666696, 3.6575668394122287, 1.8639810812710316, -9.440426378419433, 5.708986455780814, 3.389295929671518, -11.34770799379148, 5.186066143904666, 4.983386736339412, -12.720144204058132, 7.239472197705141, 6.412883279368369, -12.11138328442614, 2.5095524174572814, 5.3566054012531135, -14.579309586498141, 1.952214621699681, 6.6737785487871815, -10.59781899197401, 0.6294679887563289, 4.550571744030211, -8.09223212543471, 1.1392771404554045, 3.26754360681 --- 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 2 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-09-10 06:35 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 186 100 0 32 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 17264 200 0 162 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 92 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175788, 137175789, 137175790, 137175791, 137175794, 137175795, 137175796, 137175800, 137175802, 137175807, 137175812, 137175820, 137175823, 137175829, 137175831, 137175832, 137175835, 137175836, 137175837, 137175840, 137175919, 137175920, 137175927, 137175931, 137175935, 137175937, 137175939, 137175959, 137175973, 137175980, 137175982, 137175987, 137175989, 137175990, 137175994, 137175997, 137176003, 137176008, 137176009, 137176011, 137176012, 137176016, 137176019, 137176023, 137176025, 137176031, 137176032, 137176033, 137176038, 137176040, 137176044, 137176052, 137176055, 137176057, 137176058, 137176060, 137176062, 137176067, 137176070, 137176071, 137176073, 137176075, 137176078, 137176079, 137176081, 137176088, 137176089, 137176092, 137176094, 137176099, 137176104, 137176105, 137176110, 137176111, 137176112, 137176118, 137176122, 137176127, 137176128, 137176130, 137176131, 137176132, 137176134, 137176137, 137176140, 137176143, 137176147, 137176150, 137176152, 137176153, 137176154} ------------------------------------- ------------------------------------- count : 15 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175495, 137175510, 137175514, 137175673, 137176202, 137190303, 137230744, 137589884, 137706489, 137724592, 137868191, 137937470, 138248430, 138261902, 138271169} ------------------------------------- ------------------------------------- count : 11 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175923, 137175926, 137175929, 137175991, 137175992, 137175995, 137176013, 137176039, 137176076, 137176129, 137176151} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, -11.522288272027774, 1.4858891683272377, -3.482244435946607, -10.714209997826694, -1.0591175204170928, -2.401671429624648, -10.992995893109214, -2.8950403238175335, -4.338458570858605, -10.293167505970322, -5.8787895071840355, -3.7773063131712825, -7.301851588620833, -5.471842320340122, -2.9713879231280225, -5.0940751855509845, -7.489551148083574, -2.13698318153803, -2.793342077135882, -5.443034351158863, -1.633776931399751, -1.4593465764847382, -4.440080527213525, -3.714735978368105, 0.5940031751874233, -2.7282572727069283, -2.660039884597548, -0.23297889473201142, -1.2444830558498465, -1.4809242709300343, 2.322216535876014, -1.6217112310290247, -4.676313484936795, 3.4354177427595274, 0.6464417136197601, -3.7088608533892637, 1.3745705523022005, -1.1709896777404762, -6.459479646675711, 4.318473807099056, -3.6943447440804063, -4.91580748440535, 6.663562094035335, -2.852109428283624, -5.935271542741848, 3.5896753635575993, -5.232649709807449, -6.100536482976528, 4.593181888149353, -4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: -3501.95781234589322 -1.53363e-04 3.76883e-04 DIIS/ADIIS @DF-RKS iter 91: -3501.96370691383981 -5.89457e-03 3.56591e-04 DIIS/ADIIS @DF-RKS iter 92: -3501.96263477515367 1.07214e-03 3.59288e-04 DIIS/ADIIS @DF-RKS iter 93: -3501.58083362900652 3.81801e-01 7.73845e-04 DIIS/ADIIS @DF-RKS iter 94: -3501.96218604265778 -3.81352e-01 3.67254e-04 DIIS/ADIIS @DF-RKS iter 95: -3501.95646803021145 5.71801e-03 3.85547e-04 DIIS/ADIIS @DF-RKS iter 96: -3501.61337628950787 3.43092e-01 7.43188e-04 DIIS/ADIIS @DF-RKS iter 97: -3501.97182140036239 -3.58445e-01 3.41026e-04 DIIS/ADIIS @DF-RKS iter 98: -3501.57384076718881 3.97981e-01 7.92870e-04 DIIS/ADIIS @DF-RKS iter 99: -3501.54893103586119 2.49097e-02 8.36117e-04 DIIS/ADIIS @DF-RKS iter 100: -3501.54110724842803 7.82379e-03 8.50179e-04 DIIS/ADIIS @DF-RKS iter 101: -3501.53677926232285 4.32799e-03 8.57679e-04 DIIS/ADIIS @DF-RKS iter 102: -3501.57404561638305 -3.72664e-02 7.93004e-04 DIIS/ADIIS @DF-RKS iter 103: -3501.96057806795534 -3.86532e-01 3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: -3498.84936859290565 -5.30916e-03 1.94450e-03 DIIS/ADIIS @DF-RKS iter 158: -3498.87198507203857 -2.26165e-02 1.92975e-03 DIIS/ADIIS @DF-RKS iter 159: -3498.85819358431490 1.37915e-02 1.93772e-03 DIIS/ADIIS @DF-RKS iter 160: -3498.86025637546345 -2.06279e-03 1.93644e-03 DIIS/ADIIS @DF-RKS iter 161: -3494.20862677704326 4.65163e+00 2.83220e-03 DIIS/ADIIS @DF-RKS iter 162: -3498.83733108850902 -4.62870e+00 1.95393e-03 DIIS/ADIIS @DF-RKS iter 163: -3501.96287981886326 -3.12555e+00 3.58582e-04 DIIS/ADIIS @DF-RKS iter 164: -3501.55549831133203 4.07382e-01 8.32805e-04 DIIS/ADIIS @DF-RKS iter 165: -3501.56978452107205 -1.42862e-02 7.98767e-04 DIIS/ADIIS @DF-RKS iter 166: -3501.58922030883787 -1.94358e-02 7.50530e-04 DIIS/ADIIS @DF-RKS iter 167: -3501.59610563683191 -6.88533e-03 7.37038e-04 DIIS/ADIIS @DF-RKS iter 168: -3501.59639999469937 -2.94358e-04 7.36251e-04 DIIS/ADIIS @DF-RKS iter 169: -3501.59799914237374 -1.59915e-03 7.34121e-04 DIIS/ADIIS @DF-RKS iter 170: -3501.95691169732709 -3.58913e-01 4.00611e-04 DIIS/ADIIS @DF-RKS iter 171: -3501.98747821312008 -3.05665e-02 3.26100e-04 DIIS/ADIIS @DF-RKS iter 172: -3501.97077975116736 1.66985e-02 3.52388e-04 DIIS/ADIIS @DF-RKS iter 173: -3501.96367837862454 7.10137e-03 3.64659e-04 DIIS/ADIIS @DF-RKS iter 174: -3501.95629162610112 7.38675e-03 3.88934e-04 DIIS/ADIIS @DF-RKS iter 175: -3501.96055148887444 -4.25986e-03 3.77831e-04 DIIS/ADIIS @DF-RKS iter 176: -3501.96081031776430 -2.58829e-04 3.75580e-04 DIIS/ADIIS @DF-RKS iter 177: -3501.96342043646791 -2.61012e-03 3.65922e-04 DIIS/ADIIS @DF-RKS iter 178: -3501.96345262165596 -3.21852e-05 3.60815e-04 DIIS/ADIIS @DF-RKS iter 179: -3501.58992462047536 3.73528e-01 7.57741e-04 DIIS/ADIIS @DF-RKS iter 180: -3501.58013820737597 9.78641e-03 7.75472e-04 DIIS/ADIIS @DF-RKS iter 181: -3501.58066454670188 -5.26339e-04 7.74773e-04 DIIS/ADIIS @DF-RKS iter 182: -3501.58794625953806 -7.28171e-03 7.66434e-04 DIIS/ADIIS @DF-RKS iter 183: -3501.58555824476116 2.38801e-03 7.70535e-04 DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-03 DIIS/ADIIS 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 03:04PM Process ID: 4121 Host: openff-qca-qm-lw-largemem-5965789fb8-7czj8 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.4365036208878554, 0.5693399696668654, -26.23025896408766, -2.9037177303423594, 1.3358214225781255, -23.769113574480738, -5.06123906620987, 2.5580923223258405, -23.262963611919044, -5.487201505471722, 3.375481989729611, -20.873318919875825, -3.9345830781172504, 3.1378148796185097, -18.89233159948209, -1.8530703162285687, 1.8322924931800577, -19.435123430517223, -1.1597474768703475, 0.8847329519458131, -21.807023332374985, 1.0928275536413272, -0.48171689476784396, -21.645739446706685, 1.6896020986688791, -0.37804248163718507, -19.231827099429534, 0.025096601037494327, 1.0266678337905362, -17.787262535453834, -0.13387465390462883, 1.143429886002673, -15.04776442922196, 1.6208979928146992, 0.3424437976412418, -14.27591662388872, -0.40753791758801344, 3.8353754439495553, -13.998555567011493, 2.0506103058222394, 4.912749084208708, -13.570360023789954, -1.5199820581462031, 4.984703082104791, -15.299373354987827, -1.8948308284577944, 3.389219347926909, -11.549151888866403, -0.218947233499459, 2.669318672139331, -9.53688489459662, -2.9641443712840148, 5.067594250314092, -10.984875874577222, -3.6409950007843013, 1.213909021400522, -12.28919550170932, -6.133031743308006, 2.3059399047469817, -13.228273795293624, -7.745352078916499, 0.4418526567303705, -14.210537503371665, -10.514614917943657, 1.6421948898664276, -15.29493136971623, -11.374945032873619, 2.789923107595035, -12.513634050356988, -13.446460639192104, 4.20844504358683, -10.726746798479837, -11.333113222993253, 4.968593209306775, -8.368968479100833, -9.813944370824482, 7.159205758652419, -8.614772789533008, -8.379467636692418, 7.288846109788135, -6.096165761982634, -7.553945844004362, 9.164153575674305, -5.7974554043864925, -10.160943551208137, 6.843325890929563, -4.097365628890655, -6.174512322240242, 5.362565412673495, -6.057470940910386, -6.56271665034364, 3.912082548290589, -7.495470414196078, -3.902879758643502, 6.6972740696267, -6.6741291615457525, -5.892863819077204, 3.9512067043185137, -3.547173684132606, -7.659476461083344, 2.914606906059562, -3.2498306742622316, -3.800100049314067, 2.2140144543629483, -3.6394169990145318, -5.379227174879224, 5.727087952036915, -1.3334785705650367, -5.607585523901678, 4.389129681986255, 1.0865592751300823, -8.16894508666696, --- 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 2 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-09-10 12:04 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 186 110 0 22 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 17331 189 6 162 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 104 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175785, 137175788, 137175789, 137175790, 137175791, 137175794, 137175795, 137175796, 137175800, 137175802, 137175805, 137175807, 137175812, 137175820, 137175823, 137175829, 137175836, 137175837, 137175840, 137175919, 137175920, 137175927, 137175931, 137175933, 137175935, 137175936, 137175937, 137175939, 137175943, 137175959, 137175973, 137175974, 137175975, 137175980, 137175982, 137175983, 137175984, 137175987, 137175989, 137175990, 137175994, 137175997, 137176003, 137176008, 137176009, 137176011, 137176012, 137176016, 137176019, 137176023, 137176025, 137176027, 137176031, 137176032, 137176033, 137176038, 137176040, 137176044, 137176051, 137176052, 137176055, 137176057, 137176058, 137176060, 137176062, 137176067, 137176070, 137176071, 137176073, 137176075, 137176078, 137176079, 137176081, 137176088, 137176089, 137176092, 137176094, 137176098, 137176099, 137176104, 137176105, 137176110, 137176111, 137176112, 137176118, 137176122, 137176127, 137176128, 137176130, 137176131, 137176132, 137176134, 137176137, 137176140, 137176143, 137176147, 137176150, 137176152, 137176153, 137176154, 138141826, 138141828} ------------------------------------- ------------------------------------- count : 12 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175923, 137175926, 137175929, 137175991, 137175992, 137175995, 137176013, 137176039, 137176076, 137176129, 137176151, 138142001} ------------------------------------- ------------------------------------- count : 8 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175764, 137190303, 137230744, 137589884, 138121478, 138252264, 138281071, 138282251} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce self.checkStructure() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure raise LinearTorsionError("A constrained torsion has three consecutive atoms\n" geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms forming a nearly linear angle, making the torsion angle poorly defined. > Atoms Angle > 22-23-24 175.30 ids : {137175552, 137175545} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, -11.522288272027774, 1.4858891683272377, -3.482244435946607, -10.714209997826694, -1.0591175204170928, -2.401671429624648, -10.992995893109214, -2.8950403238175335, -4.338458570858605, -10.293167505970322, -5.8787895071840355, -3.7773063131712825, -7.301851588620833, -5.471842320340122, -2.9713879231280225, -5.0940751855509845, -7.489551148083574, -2.13698318153803, -2.793342077135882, -5.443034351158863, -1.633776931399751, -1.4593465764847382, -4.440080527213525, -3.714735978368105, 0.5940031751874233, -2.7282572727069283, -2.660039884597548, -0.23297889473201142, -1.2444830558498465, -1.4809242709300343, 2.322216535876014, -1.6217112310290247, -4.676313484936795, 3.4354177427595274, 0.6464417136197601, -3.7088608533892637, 1.3745705523022005, -1.1709896777404762, -6.459479646675711, 4.318473807099056, -3.6943447440804063, -4.91580748440535, 6.663562094035335, -2.852109428283624, -5.935271542741848, 3.5896753635575993, -5.232649709807449, -6.100536482976528, 4.593181888149353, -4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: -3501.95781234589322 -1.53363e-04 3.76883e-04 DIIS/ADIIS @DF-RKS iter 91: -3501.96370691383981 -5.89457e-03 3.56591e-04 DIIS/ADIIS @DF-RKS iter 92: -3501.96263477515367 1.07214e-03 3.59288e-04 DIIS/ADIIS @DF-RKS iter 93: -3501.58083362900652 3.81801e-01 7.73845e-04 DIIS/ADIIS @DF-RKS iter 94: -3501.96218604265778 -3.81352e-01 3.67254e-04 DIIS/ADIIS @DF-RKS iter 95: -3501.95646803021145 5.71801e-03 3.85547e-04 DIIS/ADIIS @DF-RKS iter 96: -3501.61337628950787 3.43092e-01 7.43188e-04 DIIS/ADIIS @DF-RKS iter 97: -3501.97182140036239 -3.58445e-01 3.41026e-04 DIIS/ADIIS @DF-RKS iter 98: -3501.57384076718881 3.97981e-01 7.92870e-04 DIIS/ADIIS @DF-RKS iter 99: -3501.54893103586119 2.49097e-02 8.36117e-04 DIIS/ADIIS @DF-RKS iter 100: -3501.54110724842803 7.82379e-03 8.50179e-04 DIIS/ADIIS @DF-RKS iter 101: -3501.53677926232285 4.32799e-03 8.57679e-04 DIIS/ADIIS @DF-RKS iter 102: -3501.57404561638305 -3.72664e-02 7.93004e-04 DIIS/ADIIS @DF-RKS iter 103: -3501.96057806795534 -3.86532e-01 3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: -3498.84936859290565 -5.30916e-03 1.94450e-03 DIIS/ADIIS @DF-RKS iter 158: -3498.87198507203857 -2.26165e-02 1.92975e-03 DIIS/ADIIS @DF-RKS iter 159: -3498.85819358431490 1.37915e-02 1.93772e-03 DIIS/ADIIS @DF-RKS iter 160: -3498.86025637546345 -2.06279e-03 1.93644e-03 DIIS/ADIIS @DF-RKS iter 161: -3494.20862677704326 4.65163e+00 2.83220e-03 DIIS/ADIIS @DF-RKS iter 162: -3498.83733108850902 -4.62870e+00 1.95393e-03 DIIS/ADIIS @DF-RKS iter 163: -3501.96287981886326 -3.12555e+00 3.58582e-04 DIIS/ADIIS @DF-RKS iter 164: -3501.55549831133203 4.07382e-01 8.32805e-04 DIIS/ADIIS @DF-RKS iter 165: -3501.56978452107205 -1.42862e-02 7.98767e-04 DIIS/ADIIS @DF-RKS iter 166: -3501.58922030883787 -1.94358e-02 7.50530e-04 DIIS/ADIIS @DF-RKS iter 167: -3501.59610563683191 -6.88533e-03 7.37038e-04 DIIS/ADIIS @DF-RKS iter 168: -3501.59639999469937 -2.94358e-04 7.36251e-04 DIIS/ADIIS @DF-RKS iter 169: -3501.59799914237374 -1.59915e-03 7.34121e-04 DIIS/ADIIS @DF-RKS iter 170: -3501.95691169732709 -3.58913e-01 4.00611e-04 DIIS/ADIIS @DF-RKS iter 171: -3501.98747821312008 -3.05665e-02 3.26100e-04 DIIS/ADIIS @DF-RKS iter 172: -3501.97077975116736 1.66985e-02 3.52388e-04 DIIS/ADIIS @DF-RKS iter 173: -3501.96367837862454 7.10137e-03 3.64659e-04 DIIS/ADIIS @DF-RKS iter 174: -3501.95629162610112 7.38675e-03 3.88934e-04 DIIS/ADIIS @DF-RKS iter 175: -3501.96055148887444 -4.25986e-03 3.77831e-04 DIIS/ADIIS @DF-RKS iter 176: -3501.96081031776430 -2.58829e-04 3.75580e-04 DIIS/ADIIS @DF-RKS iter 177: -3501.96342043646791 -2.61012e-03 3.65922e-04 DIIS/ADIIS @DF-RKS iter 178: -3501.96345262165596 -3.21852e-05 3.60815e-04 DIIS/ADIIS @DF-RKS iter 179: -3501.58992462047536 3.73528e-01 7.57741e-04 DIIS/ADIIS @DF-RKS iter 180: -3501.58013820737597 9.78641e-03 7.75472e-04 DIIS/ADIIS @DF-RKS iter 181: -3501.58066454670188 -5.26339e-04 7.74773e-04 DIIS/ADIIS @DF-RKS iter 182: -3501.58794625953806 -7.28171e-03 7.66434e-04 DIIS/ADIIS @DF-RKS iter 183: -3501.58555824476116 2.38801e-03 7.70535e-04 DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-03 DIIS/ADIIS 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 03:04PM Process ID: 4121 Host: openff-qca-qm-lw-largemem-5965789fb8-7czj8 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.4365036208878554, 0.5693399696668654, -26.23025896408766, -2.9037177303423594, 1.3358214225781255, -23.769113574480738, -5.06123906620987, 2.5580923223258405, -23.262963611919044, -5.487201505471722, 3.375481989729611, -20.873318919875825, -3.9345830781172504, 3.1378148796185097, -18.89233159948209, -1.8530703162285687, 1.8322924931800577, -19.435123430517223, -1.15974747687 --- 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 2 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-09-11 12:04 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 191 83 0 44 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 17626 138 0 202 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 129 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175785, 137175788, 137175789, 137175790, 137175791, 137175794, 137175795, 137175796, 137175800, 137175802, 137175805, 137175807, 137175812, 137175820, 137175823, 137175829, 137175832, 137175835, 137175836, 137175837, 137175838, 137175839, 137175840, 137175919, 137175920, 137175927, 137175928, 137175931, 137175933, 137175935, 137175936, 137175937, 137175938, 137175939, 137175940, 137175943, 137175949, 137175952, 137175953, 137175954, 137175959, 137175963, 137175972, 137175973, 137175974, 137175975, 137175977, 137175978, 137175980, 137175987, 137175989, 137175990, 137175994, 137175997, 137176003, 137176004, 137176008, 137176009, 137176011, 137176012, 137176016, 137176019, 137176020, 137176023, 137176025, 137176027, 137176031, 137176032, 137176033, 137176038, 137176040, 137176041, 137176042, 137176043, 137176044, 137176051, 137176052, 137176055, 137176057, 137176058, 137176060, 137176061, 137176062, 137176067, 137176070, 137176071, 137176073, 137176075, 137176078, 137176079, 137176080, 137176081, 137176083, 137176088, 137176089, 137176090, 137176092, 137176094, 137176096, 137176098, 137176099, 137176104, 137176105, 137176106, 137176110, 137176111, 137176112, 137176118, 137176119, 137176122, 137176127, 137176128, 137176130, 137176131, 137176132, 137176134, 137176137, 137176140, 137176143, 137176147, 137176150, 137176152, 137176153, 137176154, 138133432, 138141826, 138141828} ------------------------------------- ------------------------------------- count : 19 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137174839, 137175484, 137175495, 137175510, 137175673, 137175764, 137176202, 137190303, 137230744, 137589884, 137706489, 137868191, 137937470, 138121478, 138136308, 138248430, 138274693, 138282251, 138290820} ------------------------------------- ------------------------------------- count : 11 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175923, 137175926, 137175929, 137175991, 137175992, 137175995, 137176013, 137176039, 137176076, 137176129, 137176151} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce self.checkStructure() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure raise LinearTorsionError("A constrained torsion has three consecutive atoms\n" geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms forming a nearly linear angle, making the torsion angle poorly defined. > Atoms Angle > 22-23-24 176.36 ids : {137175499, 137175550} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, 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-4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: 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3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: 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DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-03 DIIS/ADIIS 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 03:04PM Process ID: 4121 Host: openff-qca-qm-lw-largemem-5965789fb8-7czj8 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.4365036208878554, 0.5693399696668654, -26.23025896408766, -2.9037177303423594, --- 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 2 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-09-11 13:43 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 191 120 0 7 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 17638 138 88 144 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 110 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175785, 137175788, 137175789, 137175790, 137175791, 137175794, 137175795, 137175796, 137175797, 137175800, 137175802, 137175805, 137175807, 137175812, 137175820, 137175823, 137175829, 137175832, 137175835, 137175919, 137175920, 137175931, 137175933, 137175935, 137175959, 137175963, 137175972, 137175973, 137175974, 137175975, 137175987, 137175989, 137175990, 137175994, 137175997, 137176003, 137176004, 137176008, 137176009, 137176011, 137176012, 137176016, 137176019, 137176020, 137176023, 137176025, 137176027, 137176031, 137176032, 137176033, 137176038, 137176040, 137176041, 137176042, 137176043, 137176044, 137176051, 137176052, 137176054, 137176055, 137176057, 137176058, 137176060, 137176061, 137176062, 137176067, 137176070, 137176071, 137176073, 137176075, 137176081, 137176082, 137176083, 137176084, 137176088, 137176089, 137176090, 137176092, 137176094, 137176096, 137176098, 137176099, 137176104, 137176105, 137176106, 137176110, 137176111, 137176112, 137176118, 137176119, 137176122, 137176127, 137176128, 137176130, 137176131, 137176132, 137176134, 137176137, 137176140, 137176143, 137176147, 137176150, 137176152, 137176153, 137176154, 138140488, 138141826, 138141828} ------------------------------------- ------------------------------------- count : 8 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175923, 137175991, 137175992, 137175995, 137176013, 137176039, 137176129, 137176151} ------------------------------------- ------------------------------------- count : 3 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137230744, 138112638, 137190303} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, -11.522288272027774, 1.4858891683272377, -3.482244435946607, -10.714209997826694, -1.0591175204170928, -2.401671429624648, -10.992995893109214, -2.8950403238175335, -4.338458570858605, -10.293167505970322, -5.8787895071840355, -3.7773063131712825, -7.301851588620833, -5.471842320340122, -2.9713879231280225, -5.0940751855509845, -7.489551148083574, -2.13698318153803, -2.793342077135882, -5.443034351158863, -1.633776931399751, -1.4593465764847382, -4.440080527213525, -3.714735978368105, 0.5940031751874233, -2.7282572727069283, -2.660039884597548, -0.23297889473201142, -1.2444830558498465, -1.4809242709300343, 2.322216535876014, -1.6217112310290247, -4.676313484936795, 3.4354177427595274, 0.6464417136197601, -3.7088608533892637, 1.3745705523022005, -1.1709896777404762, -6.459479646675711, 4.318473807099056, -3.6943447440804063, -4.91580748440535, 6.663562094035335, -2.852109428283624, -5.935271542741848, 3.5896753635575993, -5.232649709807449, -6.100536482976528, 4.593181888149353, -4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: -3501.95781234589322 -1.53363e-04 3.76883e-04 DIIS/ADIIS @DF-RKS iter 91: -3501.96370691383981 -5.89457e-03 3.56591e-04 DIIS/ADIIS @DF-RKS iter 92: -3501.96263477515367 1.07214e-03 3.59288e-04 DIIS/ADIIS @DF-RKS iter 93: -3501.58083362900652 3.81801e-01 7.73845e-04 DIIS/ADIIS @DF-RKS iter 94: -3501.96218604265778 -3.81352e-01 3.67254e-04 DIIS/ADIIS @DF-RKS iter 95: -3501.95646803021145 5.71801e-03 3.85547e-04 DIIS/ADIIS @DF-RKS iter 96: -3501.61337628950787 3.43092e-01 7.43188e-04 DIIS/ADIIS @DF-RKS iter 97: -3501.97182140036239 -3.58445e-01 3.41026e-04 DIIS/ADIIS @DF-RKS iter 98: -3501.57384076718881 3.97981e-01 7.92870e-04 DIIS/ADIIS @DF-RKS iter 99: -3501.54893103586119 2.49097e-02 8.36117e-04 DIIS/ADIIS @DF-RKS iter 100: -3501.54110724842803 7.82379e-03 8.50179e-04 DIIS/ADIIS @DF-RKS iter 101: -3501.53677926232285 4.32799e-03 8.57679e-04 DIIS/ADIIS @DF-RKS iter 102: -3501.57404561638305 -3.72664e-02 7.93004e-04 DIIS/ADIIS @DF-RKS iter 103: -3501.96057806795534 -3.86532e-01 3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: -3498.84936859290565 -5.30916e-03 1.94450e-03 DIIS/ADIIS @DF-RKS iter 158: -3498.87198507203857 -2.26165e-02 1.92975e-03 DIIS/ADIIS @DF-RKS iter 159: -3498.85819358431490 1.37915e-02 1.93772e-03 DIIS/ADIIS @DF-RKS iter 160: -3498.86025637546345 -2.06279e-03 1.93644e-03 DIIS/ADIIS @DF-RKS iter 161: -3494.20862677704326 4.65163e+00 2.83220e-03 DIIS/ADIIS @DF-RKS iter 162: -3498.83733108850902 -4.62870e+00 1.95393e-03 DIIS/ADIIS @DF-RKS iter 163: -3501.96287981886326 -3.12555e+00 3.58582e-04 DIIS/ADIIS @DF-RKS iter 164: -3501.55549831133203 4.07382e-01 8.32805e-04 DIIS/ADIIS @DF-RKS iter 165: -3501.56978452107205 -1.42862e-02 7.98767e-04 DIIS/ADIIS @DF-RKS iter 166: -3501.58922030883787 -1.94358e-02 7.50530e-04 DIIS/ADIIS @DF-RKS iter 167: -3501.59610563683191 -6.88533e-03 7.37038e-04 DIIS/ADIIS @DF-RKS iter 168: -3501.59639999469937 -2.94358e-04 7.36251e-04 DIIS/ADIIS @DF-RKS iter 169: -3501.59799914237374 -1.59915e-03 7.34121e-04 DIIS/ADIIS @DF-RKS iter 170: -3501.95691169732709 -3.58913e-01 4.00611e-04 DIIS/ADIIS @DF-RKS iter 171: -3501.98747821312008 -3.05665e-02 3.26100e-04 DIIS/ADIIS @DF-RKS iter 172: -3501.97077975116736 1.66985e-02 3.52388e-04 DIIS/ADIIS @DF-RKS iter 173: -3501.96367837862454 7.10137e-03 3.64659e-04 DIIS/ADIIS @DF-RKS iter 174: -3501.95629162610112 7.38675e-03 3.88934e-04 DIIS/ADIIS @DF-RKS iter 175: -3501.96055148887444 -4.25986e-03 3.77831e-04 DIIS/ADIIS @DF-RKS iter 176: -3501.96081031776430 -2.58829e-04 3.75580e-04 DIIS/ADIIS @DF-RKS iter 177: -3501.96342043646791 -2.61012e-03 3.65922e-04 DIIS/ADIIS @DF-RKS iter 178: -3501.96345262165596 -3.21852e-05 3.60815e-04 DIIS/ADIIS @DF-RKS iter 179: -3501.58992462047536 3.73528e-01 7.57741e-04 DIIS/ADIIS @DF-RKS iter 180: -3501.58013820737597 9.78641e-03 7.75472e-04 DIIS/ADIIS @DF-RKS iter 181: -3501.58066454670188 -5.26339e-04 7.74773e-04 DIIS/ADIIS @DF-RKS iter 182: -3501.58794625953806 -7.28171e-03 7.66434e-04 DIIS/ADIIS @DF-RKS iter 183: -3501.58555824476116 2.38801e-03 7.70535e-04 DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-03 DIIS/ADIIS 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 03:04PM Process ID: 4121 Host: openff-qca-qm-lw-largemem-5965789fb8-7czj8 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.4365036208878554, 0.5693399696668654, -26.23025896408766, -2.9037177303423594, 1.3358214225781255, -23.769113574480738, -5.06123906620987, 2.5580923223258405, -23.262963611919044, -5.487201505471722, 3.375481989729611, -20.873318919875825, -3.9345830781172504, 3.1378148796185097, -18.89233159948209, -1.8530703162285687, 1.8322924931800577, -19.435123430517223, -1.1597474768703475, 0.8847329519458131, -21.807023332374985, 1.0928275536413272, -0.48171689476784396, -21.645739446706685, 1.6896020986688791, -0.37804248163718507, -19.231827099429534, 0.025096601037494327, 1.0266678337905362, -17.787262535453834, -0.13387465390462883, 1.143429886002673, -15.04776442922196, 1.6208979928146992, 0.3424437976412418, -14.27591662388872, -0.40753791758801344, 3.8353754439495553, -13.998555567011493, 2.0506103058222394, 4.912749084208708, -13.570360023789954, -1.5199820581462031, 4.984703082104791, -15.299373354987827, -1.8948308284577944, 3.389219347926909, -11.549151888866403, -0.218947233499459, 2.669318672139331, -9.53688489459662, -2.9641443712840148, 5.067594250314092, -10.984875874577222, -3.6409950007843013, 1.213909021400522, -12.28919550170932, -6.133031743308006, 2.3059399047469817, -13.228273795293624, -7.745352078916499, 0.4418526567303705, -14.210537503371665, -10.514614917943657, 1.6421948898664276, -15.29493136971623, -11.374945032873619, 2.789923107595035, -12.513634050356988, -13.446460639192104, 4.20844504358683, -10.726746798479837, -11.333113222993253, 4.968593209306775, -8.368968479100833, -9.813944370824482, 7.159205758652419, -8.614772789533008, -8.379467636692418, 7.288846109788135, -6.096165761982634, -7.553945844004362, 9.164153575674305, -5.7974554043864925, -10.160943551208137, 6.843325890929563, -4.097365628890655, -6.174512322240242, 5.362565412673495, -6.057470940910386, -6.56271665034364, 3.912082548290589, -7.495470414196078, -3.902879758643502, 6.6972740696267, -6.6741291615457525, -5.892863819077204, 3.9512067043185137, -3.547173684132606, -7.659476461083344, 2.914606906059562, -3.2498306742622316, -3.800100049314067, 2.2140144543629483, -3.6394169990145318, -5.379227174879224, 5.727087952036915, -1.3334785705650367, -5.607585523901678, 4.389129681986255, 1.0865592751300823, -8.16894508666 --- 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 2 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-09-11 14:09 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 191 126 0 1 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 17641 15 220 132 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 103 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175785, 137175788, 137175789, 137175790, 137175791, 137175794, 137175795, 137175802, 137175805, 137175807, 137175812, 137175820, 137175823, 137175829, 137175832, 137175835, 137175919, 137175920, 137175931, 137175933, 137175935, 137175959, 137175963, 137175972, 137175973, 137175974, 137175975, 137175987, 137175989, 137175990, 137175994, 137175997, 137176003, 137176004, 137176008, 137176009, 137176011, 137176012, 137176016, 137176019, 137176020, 137176023, 137176025, 137176027, 137176031, 137176032, 137176033, 137176038, 137176040, 137176041, 137176042, 137176043, 137176044, 137176057, 137176058, 137176060, 137176061, 137176062, 137176067, 137176070, 137176071, 137176073, 137176075, 137176081, 137176082, 137176083, 137176084, 137176088, 137176089, 137176090, 137176092, 137176094, 137176096, 137176098, 137176099, 137176104, 137176105, 137176106, 137176110, 137176111, 137176112, 137176118, 137176119, 137176122, 137176127, 137176128, 137176130, 137176131, 137176132, 137176134, 137176137, 137176140, 137176143, 137176147, 137176150, 137176152, 137176153, 137176154, 138140488, 138141826, 138141828} ------------------------------------- ------------------------------------- count : 8 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175923, 137175991, 137175992, 137175995, 137176013, 137176039, 137176129, 137176151} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, -11.522288272027774, 1.4858891683272377, -3.482244435946607, -10.714209997826694, -1.0591175204170928, -2.401671429624648, -10.992995893109214, -2.8950403238175335, -4.338458570858605, -10.293167505970322, -5.8787895071840355, -3.7773063131712825, -7.301851588620833, -5.471842320340122, -2.9713879231280225, -5.0940751855509845, -7.489551148083574, -2.13698318153803, -2.793342077135882, -5.443034351158863, -1.633776931399751, -1.4593465764847382, -4.440080527213525, -3.714735978368105, 0.5940031751874233, -2.7282572727069283, -2.660039884597548, -0.23297889473201142, -1.2444830558498465, -1.4809242709300343, 2.322216535876014, -1.6217112310290247, -4.676313484936795, 3.4354177427595274, 0.6464417136197601, -3.7088608533892637, 1.3745705523022005, -1.1709896777404762, -6.459479646675711, 4.318473807099056, -3.6943447440804063, -4.91580748440535, 6.663562094035335, -2.852109428283624, -5.935271542741848, 3.5896753635575993, -5.232649709807449, -6.100536482976528, 4.593181888149353, -4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: -3501.95781234589322 -1.53363e-04 3.76883e-04 DIIS/ADIIS @DF-RKS iter 91: -3501.96370691383981 -5.89457e-03 3.56591e-04 DIIS/ADIIS @DF-RKS iter 92: -3501.96263477515367 1.07214e-03 3.59288e-04 DIIS/ADIIS @DF-RKS iter 93: -3501.58083362900652 3.81801e-01 7.73845e-04 DIIS/ADIIS @DF-RKS iter 94: -3501.96218604265778 -3.81352e-01 3.67254e-04 DIIS/ADIIS @DF-RKS iter 95: -3501.95646803021145 5.71801e-03 3.85547e-04 DIIS/ADIIS @DF-RKS iter 96: -3501.61337628950787 3.43092e-01 7.43188e-04 DIIS/ADIIS @DF-RKS iter 97: -3501.97182140036239 -3.58445e-01 3.41026e-04 DIIS/ADIIS @DF-RKS iter 98: -3501.57384076718881 3.97981e-01 7.92870e-04 DIIS/ADIIS @DF-RKS iter 99: -3501.54893103586119 2.49097e-02 8.36117e-04 DIIS/ADIIS @DF-RKS iter 100: -3501.54110724842803 7.82379e-03 8.50179e-04 DIIS/ADIIS @DF-RKS iter 101: -3501.53677926232285 4.32799e-03 8.57679e-04 DIIS/ADIIS @DF-RKS iter 102: -3501.57404561638305 -3.72664e-02 7.93004e-04 DIIS/ADIIS @DF-RKS iter 103: -3501.96057806795534 -3.86532e-01 3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: -3498.84936859290565 -5.30916e-03 1.94450e-03 DIIS/ADIIS @DF-RKS iter 158: -3498.87198507203857 -2.26165e-02 1.92975e-03 DIIS/ADIIS @DF-RKS iter 159: -3498.85819358431490 1.37915e-02 1.93772e-03 DIIS/ADIIS @DF-RKS iter 160: -3498.86025637546345 -2.06279e-03 1.93644e-03 DIIS/ADIIS @DF-RKS iter 161: -3494.20862677704326 4.65163e+00 2.83220e-03 DIIS/ADIIS @DF-RKS iter 162: -3498.83733108850902 -4.62870e+00 1.95393e-03 DIIS/ADIIS @DF-RKS iter 163: -3501.96287981886326 -3.12555e+00 3.58582e-04 DIIS/ADIIS @DF-RKS iter 164: -3501.55549831133203 4.07382e-01 8.32805e-04 DIIS/ADIIS @DF-RKS iter 165: -3501.56978452107205 -1.42862e-02 7.98767e-04 DIIS/ADIIS @DF-RKS iter 166: -3501.58922030883787 -1.94358e-02 7.50530e-04 DIIS/ADIIS @DF-RKS iter 167: -3501.59610563683191 -6.88533e-03 7.37038e-04 DIIS/ADIIS @DF-RKS iter 168: -3501.59639999469937 -2.94358e-04 7.36251e-04 DIIS/ADIIS @DF-RKS iter 169: -3501.59799914237374 -1.59915e-03 7.34121e-04 DIIS/ADIIS @DF-RKS iter 170: -3501.95691169732709 -3.58913e-01 4.00611e-04 DIIS/ADIIS @DF-RKS iter 171: -3501.98747821312008 -3.05665e-02 3.26100e-04 DIIS/ADIIS @DF-RKS iter 172: -3501.97077975116736 1.66985e-02 3.52388e-04 DIIS/ADIIS @DF-RKS iter 173: -3501.96367837862454 7.10137e-03 3.64659e-04 DIIS/ADIIS @DF-RKS iter 174: -3501.95629162610112 7.38675e-03 3.88934e-04 DIIS/ADIIS @DF-RKS iter 175: -3501.96055148887444 -4.25986e-03 3.77831e-04 DIIS/ADIIS @DF-RKS iter 176: -3501.96081031776430 -2.58829e-04 3.75580e-04 DIIS/ADIIS @DF-RKS iter 177: -3501.96342043646791 -2.61012e-03 3.65922e-04 DIIS/ADIIS @DF-RKS iter 178: -3501.96345262165596 -3.21852e-05 3.60815e-04 DIIS/ADIIS @DF-RKS iter 179: -3501.58992462047536 3.73528e-01 7.57741e-04 DIIS/ADIIS @DF-RKS iter 180: -3501.58013820737597 9.78641e-03 7.75472e-04 DIIS/ADIIS @DF-RKS iter 181: -3501.58066454670188 -5.26339e-04 7.74773e-04 DIIS/ADIIS @DF-RKS iter 182: -3501.58794625953806 -7.28171e-03 7.66434e-04 DIIS/ADIIS @DF-RKS iter 183: -3501.58555824476116 2.38801e-03 7.70535e-04 DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-03 DIIS/ADIIS 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 03:04PM Process ID: 4121 Host: openff-qca-qm-lw-largemem-5965789fb8-7czj8 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.4365036208878554, 0.5693399696668654, -26.23025896408766, -2.9037177303423594, 1.3358214225781255, -23.769113574480738, -5.06123906620987, 2.5580923223258405, -23.262963611919044, -5.487201505471722, 3.375481989729611, -20.873318919875825, -3.9345830781172504, 3.1378148796185097, -18.89233159948209, -1.8530703162285687, 1.8322924931800577, -19.435123430517223, -1.1597474768703475, 0.8847329519458131, -21.807023332374985, 1.0928275536413272, -0.48171689476784396, -21.645739446706685, 1.6896020986688791, -0.37804248163718507, -19.231827099429534, 0.025096601037494327, 1.0266678337905362, -17.787262535453834, -0.13387465390462883, 1.143429886002673, -15.04776442922196, 1.6208979928146992, 0.3424437976412418, -14.27591662388872, -0.40753791758801344, 3.8353754439495553, -13.998555567011493, 2.0506103058222394, 4.912749084208708, -13.570360023789954, -1.5199820581462031, 4.984703082104791, -15.299373354987827, -1.8948308284577944, 3.389219347926909, -11.549151888866403, -0.218947233499459, 2.669318672139331, -9.53688489459662, -2.9641443712840148, 5.067594250314092, -10.984875874577222, -3.6409950007843013, 1.213909021400522, -12.28919550170932, -6.133031743308006, 2.3059399047469817, -13.228273795293624, -7.745352078916499, 0.4418526567303705, -14.210537503371665, -10.514614917943657, 1.6421948898664276, -15.29493136971623, -11.374945032873619, 2.789923107595035, -12.513634050356988, -13.446460639192104, 4.20844504358683, -10.726746798479837, -11.333113222993253, 4.968593209306775, -8.368968479100833, -9.813944370824482, 7.159205758652419, -8.614772789533008, -8.379467636692418, 7.288846109788135, -6.096165761982634, -7.553945844004362, 9.164153575674305, -5.7974554043864925, -10.160943551208137, 6.843325890929563, -4.097365628890655, -6.174512322240242, 5.362565412673495, -6.057470940910386, -6.56271665034364, 3.912082548290589, -7.495470414196078, -3.902879758643502, 6.6972740696267, -6.6741291615457525, -5.892863819077204, 3.9512067043185137, -3.547173684132606, -7.659476461083344, 2.914606906059562, -3.2498306742622316, -3.800100049314067, 2.2140144543629483, -3.6394169990145318, -5.379227174879224, 5.727087952036915, -1.3334785705650367, -5.607585523901678, 4.389129681986255, 1.0865592751300823, -8.16894508666696, 3.6575668394122287, 1.8639810812710316, -9.440426378419433, 5.708986455780814, 3.389295929671518, -11.34770799379148, 5.186066143904666, 4.983386736339412, -12.720144204058132, 7.239472197705141, 6.412883279368369, -12.11138328442614, 2.5095524174572814, 5.3566054012531135, -14.579309586498141, 1.952214621699681, 6.6737785487871815, -10.59781899197401, 0.6294679887563289, 4.550571744030211, -8.09223212543471, 1.1392771404554045, 3.26754360681066, -6.1062040742882795, 0.9950202911120607, 5.195989059801339, -4.215923366219082, 2.4802160514309564, 4.978367385165835, -2.178626534851901, 2.3908156318284224, 6.9799652821903715, -0.009429688353230577, 3.646254490056966, 6.3041420870728 --- 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 2 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-09-12 12:04 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 191 115 0 12 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 17667 153 63 153 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 109 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175785, 137175788, 137175789, 137175790, 137175791, 137175794, 137175795, 137175802, 137175805, 137175807, 137175812, 137175820, 137175823, 137175829, 137175832, 137175835, 137175839, 137175840, 137175919, 137175920, 137175931, 137175933, 137175935, 137175959, 137175963, 137175972, 137175973, 137175974, 137175975, 137175987, 137175989, 137175990, 137175994, 137175997, 137176003, 137176004, 137176008, 137176009, 137176011, 137176012, 137176016, 137176019, 137176020, 137176023, 137176025, 137176027, 137176031, 137176032, 137176033, 137176038, 137176040, 137176041, 137176042, 137176043, 137176044, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176070, 137176071, 137176073, 137176075, 137176076, 137176081, 137176082, 137176083, 137176084, 137176088, 137176089, 137176090, 137176092, 137176094, 137176096, 137176098, 137176099, 137176100, 137176104, 137176105, 137176106, 137176110, 137176111, 137176112, 137176118, 137176119, 137176122, 137176127, 137176128, 137176130, 137176131, 137176132, 137176134, 137176137, 137176140, 137176143, 137176145, 137176147, 137176150, 137176152, 137176153, 137176154, 138140488, 138141826, 138141828} ------------------------------------- ------------------------------------- count : 8 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175923, 137175991, 137175992, 137175995, 137176013, 137176039, 137176129, 137176151} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137230744, 137190303} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce self.checkStructure() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure raise LinearTorsionError("A constrained torsion has three consecutive atoms\n" geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms forming a nearly linear angle, making the torsion angle poorly defined. > Atoms Angle > 22-23-24 175.31 ids : {137175545, 137175502} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, -11.522288272027774, 1.4858891683272377, -3.482244435946607, -10.714209997826694, -1.0591175204170928, -2.401671429624648, -10.992995893109214, -2.8950403238175335, -4.338458570858605, -10.293167505970322, -5.8787895071840355, -3.7773063131712825, -7.301851588620833, -5.471842320340122, -2.9713879231280225, -5.0940751855509845, -7.489551148083574, -2.13698318153803, -2.793342077135882, -5.443034351158863, -1.633776931399751, -1.4593465764847382, -4.440080527213525, -3.714735978368105, 0.5940031751874233, -2.7282572727069283, -2.660039884597548, -0.23297889473201142, -1.2444830558498465, -1.4809242709300343, 2.322216535876014, -1.6217112310290247, -4.676313484936795, 3.4354177427595274, 0.6464417136197601, -3.7088608533892637, 1.3745705523022005, -1.1709896777404762, -6.459479646675711, 4.318473807099056, -3.6943447440804063, -4.91580748440535, 6.663562094035335, -2.852109428283624, -5.935271542741848, 3.5896753635575993, -5.232649709807449, -6.100536482976528, 4.593181888149353, -4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: 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3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: 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DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-03 DIIS/ADIIS 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 03:04PM Process ID: 4121 Host: openff-qca-qm-lw-largemem-5965789fb8-7czj8 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.4365036208878554, 0.5693399696668654, -26.23025896408766, -2.9037177303423594, 1.3358214225781255, -23.769113574480738, -5.06123906620987, 2.5580923223258405, -23.262963611919044, -5.487201505471722, 3.375481989729611, -20.873318919875825, -3.9345830781172504, 3.1378148796185097, -18.89233159948209, -1.8530703162285687, 1.8322924931800577, -19.435123430517223, -1.1597474768703475, 0.8847329519458131, -2 --- 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 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-09-12 16:08 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 191 120 0 7 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 17701 106 93 144 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 106 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175785, 137175788, 137175789, 137175790, 137175791, 137175794, 137175795, 137175802, 137175805, 137175807, 137175812, 137175820, 137175823, 137175829, 137175832, 137175835, 137175839, 137175840, 137175919, 137175920, 137175931, 137175933, 137175935, 137175959, 137175963, 137175972, 137175973, 137175974, 137175975, 137175987, 137175989, 137175990, 137175994, 137175997, 137176003, 137176004, 137176008, 137176009, 137176011, 137176012, 137176023, 137176025, 137176027, 137176031, 137176032, 137176033, 137176038, 137176040, 137176041, 137176042, 137176043, 137176044, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176070, 137176071, 137176073, 137176075, 137176076, 137176081, 137176082, 137176083, 137176084, 137176088, 137176089, 137176090, 137176092, 137176094, 137176096, 137176098, 137176099, 137176100, 137176104, 137176105, 137176106, 137176110, 137176111, 137176112, 137176118, 137176119, 137176122, 137176127, 137176128, 137176130, 137176131, 137176132, 137176134, 137176137, 137176140, 137176143, 137176145, 137176147, 137176150, 137176152, 137176153, 137176154, 138140488, 138141826, 138141828} ------------------------------------- ------------------------------------- count : 8 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175923, 137175991, 137175992, 137175995, 137176013, 137176039, 137176129, 137176151} ------------------------------------- ------------------------------------- count : 4 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137230744, 138274693, 137190303, 137868191} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce self.checkStructure() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure raise LinearTorsionError("A constrained torsion has three consecutive atoms\n" geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms forming a nearly linear angle, making the torsion angle poorly defined. > Atoms Angle > 22-23-24 175.31 ids : {137175546, 137175502} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, -11.522288272027774, 1.4858891683272377, -3.482244435946607, -10.714209997826694, -1.0591175204170928, -2.401671429624648, -10.992995893109214, -2.8950403238175335, -4.338458570858605, -10.293167505970322, -5.8787895071840355, -3.7773063131712825, -7.301851588620833, -5.471842320340122, -2.9713879231280225, -5.0940751855509845, -7.489551148083574, -2.13698318153803, -2.793342077135882, -5.443034351158863, -1.633776931399751, -1.4593465764847382, -4.440080527213525, -3.714735978368105, 0.5940031751874233, -2.7282572727069283, -2.660039884597548, -0.23297889473201142, -1.2444830558498465, -1.4809242709300343, 2.322216535876014, -1.6217112310290247, -4.676313484936795, 3.4354177427595274, 0.6464417136197601, -3.7088608533892637, 1.3745705523022005, -1.1709896777404762, -6.459479646675711, 4.318473807099056, -3.6943447440804063, -4.91580748440535, 6.663562094035335, -2.852109428283624, -5.935271542741848, 3.5896753635575993, -5.232649709807449, -6.100536482976528, 4.593181888149353, -4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: -3501.95781234589322 -1.53363e-04 3.76883e-04 DIIS/ADIIS @DF-RKS iter 91: -3501.96370691383981 -5.89457e-03 3.56591e-04 DIIS/ADIIS @DF-RKS iter 92: -3501.96263477515367 1.07214e-03 3.59288e-04 DIIS/ADIIS @DF-RKS iter 93: -3501.58083362900652 3.81801e-01 7.73845e-04 DIIS/ADIIS @DF-RKS iter 94: -3501.96218604265778 -3.81352e-01 3.67254e-04 DIIS/ADIIS @DF-RKS iter 95: -3501.95646803021145 5.71801e-03 3.85547e-04 DIIS/ADIIS @DF-RKS iter 96: -3501.61337628950787 3.43092e-01 7.43188e-04 DIIS/ADIIS @DF-RKS iter 97: -3501.97182140036239 -3.58445e-01 3.41026e-04 DIIS/ADIIS @DF-RKS iter 98: -3501.57384076718881 3.97981e-01 7.92870e-04 DIIS/ADIIS @DF-RKS iter 99: -3501.54893103586119 2.49097e-02 8.36117e-04 DIIS/ADIIS @DF-RKS iter 100: -3501.54110724842803 7.82379e-03 8.50179e-04 DIIS/ADIIS @DF-RKS iter 101: -3501.53677926232285 4.32799e-03 8.57679e-04 DIIS/ADIIS @DF-RKS iter 102: -3501.57404561638305 -3.72664e-02 7.93004e-04 DIIS/ADIIS @DF-RKS iter 103: -3501.96057806795534 -3.86532e-01 3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: -3498.84936859290565 -5.30916e-03 1.94450e-03 DIIS/ADIIS @DF-RKS iter 158: -3498.87198507203857 -2.26165e-02 1.92975e-03 DIIS/ADIIS @DF-RKS iter 159: -3498.85819358431490 1.37915e-02 1.93772e-03 DIIS/ADIIS @DF-RKS iter 160: -3498.86025637546345 -2.06279e-03 1.93644e-03 DIIS/ADIIS @DF-RKS iter 161: -3494.20862677704326 4.65163e+00 2.83220e-03 DIIS/ADIIS @DF-RKS iter 162: -3498.83733108850902 -4.62870e+00 1.95393e-03 DIIS/ADIIS @DF-RKS iter 163: -3501.96287981886326 -3.12555e+00 3.58582e-04 DIIS/ADIIS @DF-RKS iter 164: -3501.55549831133203 4.07382e-01 8.32805e-04 DIIS/ADIIS @DF-RKS iter 165: -3501.56978452107205 -1.42862e-02 7.98767e-04 DIIS/ADIIS @DF-RKS iter 166: -3501.58922030883787 -1.94358e-02 7.50530e-04 DIIS/ADIIS @DF-RKS iter 167: -3501.59610563683191 -6.88533e-03 7.37038e-04 DIIS/ADIIS @DF-RKS iter 168: -3501.59639999469937 -2.94358e-04 7.36251e-04 DIIS/ADIIS @DF-RKS iter 169: -3501.59799914237374 -1.59915e-03 7.34121e-04 DIIS/ADIIS @DF-RKS iter 170: -3501.95691169732709 -3.58913e-01 4.00611e-04 DIIS/ADIIS @DF-RKS iter 171: -3501.98747821312008 -3.05665e-02 3.26100e-04 DIIS/ADIIS @DF-RKS iter 172: -3501.97077975116736 1.66985e-02 3.52388e-04 DIIS/ADIIS @DF-RKS iter 173: -3501.96367837862454 7.10137e-03 3.64659e-04 DIIS/ADIIS @DF-RKS iter 174: -3501.95629162610112 7.38675e-03 3.88934e-04 DIIS/ADIIS @DF-RKS iter 175: -3501.96055148887444 -4.25986e-03 3.77831e-04 DIIS/ADIIS @DF-RKS iter 176: -3501.96081031776430 -2.58829e-04 3.75580e-04 DIIS/ADIIS @DF-RKS iter 177: -3501.96342043646791 -2.61012e-03 3.65922e-04 DIIS/ADIIS @DF-RKS iter 178: -3501.96345262165596 -3.21852e-05 3.60815e-04 DIIS/ADIIS @DF-RKS iter 179: -3501.58992462047536 3.73528e-01 7.57741e-04 DIIS/ADIIS @DF-RKS iter 180: -3501.58013820737597 9.78641e-03 7.75472e-04 DIIS/ADIIS @DF-RKS iter 181: -3501.58066454670188 -5.26339e-04 7.74773e-04 DIIS/ADIIS @DF-RKS iter 182: -3501.58794625953806 -7.28171e-03 7.66434e-04 DIIS/ADIIS @DF-RKS iter 183: -3501.58555824476116 2.38801e-03 7.70535e-04 DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-03 DIIS/ADIIS 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 03:04PM Process ID: 4121 Host: openff-qca-qm-lw-largemem-5965789fb8-7czj8 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.4365036208878554, 0.5693399696668654, -26.23025896408766, -2.9037177303423594, 1.3358214225781255, -23.769113574480738, -5.06123906620987, 2.5580923223258405, -23.262963611919044, -5.487201505471722, 3.375481989729611, -20.873318919875825, -3.9345830781172504, 3.1378148796185097, -18.89233159948209, -1.8530703162285687, 1.8322924931800577, -19.435123430517223, -1.1597474768703475, 0.8847329519458131, -21.807023332374985, 1.0928275536413272, -0.48171689476784396, -21.645739446706685, 1.6896020986688791, -0.37804248163718507, -19.231827099429534, 0.025096601037494327, 1.0266678337905362, -17.787262535453834, -0.13387465390462883, 1.143429886002673, -15.04776442922196, 1.6208979928146992, 0.3424437976412418, -14.27591662388872, -0.40753791758801344, 3.8353754439495553, -13.998555567011493, 2.0506103058222394, 4.912749084208708, -13.570360023789954, -1.5199820581462031, 4.984703082104791, -15.299373354987827, -1.8948308284577944, 3.389219347926909, -11.549151888866403, -0.218947233499459, 2.669318672139331, -9.53688489459662, -2.9641443712840148, 5.067594250314092, -10.984875874577222, -3.6409950007843013, 1.213909021400522, -12.28919550170932, -6.133031743308006, 2.3059399047469817, -13.228273795293624, -7.745352078916499, 0.4418526567303705, -14.210537503371665, -10.514614917943657, 1.6421948898664276, -15.29493136971623, -11.37494503 --- 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 |
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Current status - Error Cycling

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Current status - Error Cycling

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openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

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openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-09-13 12:05 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 195 79 0 44 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 17894 159 0 191 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 114 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175785, 137175786, 137175788, 137175789, 137175790, 137175791, 137175794, 137175795, 137175802, 137175805, 137175807, 137175812, 137175817, 137175820, 137175823, 137175826, 137175829, 137175832, 137175835, 137175836, 137175839, 137175840, 137175919, 137175920, 137175931, 137175933, 137175935, 137175959, 137175963, 137175972, 137175973, 137175974, 137175975, 137175987, 137175989, 137175990, 137175994, 137175997, 137175998, 137176003, 137176004, 137176008, 137176009, 137176011, 137176012, 137176023, 137176025, 137176027, 137176030, 137176031, 137176032, 137176033, 137176038, 137176040, 137176041, 137176042, 137176043, 137176044, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176070, 137176071, 137176073, 137176075, 137176076, 137176081, 137176082, 137176083, 137176084, 137176088, 137176089, 137176090, 137176092, 137176094, 137176096, 137176098, 137176099, 137176100, 137176104, 137176105, 137176106, 137176110, 137176111, 137176112, 137176118, 137176119, 137176122, 137176123, 137176126, 137176127, 137176128, 137176130, 137176131, 137176132, 137176134, 137176135, 137176137, 137176140, 137176143, 137176145, 137176147, 137176150, 137176152, 137176153, 137176154, 138141826, 138141828} ------------------------------------- ------------------------------------- count : 21 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175495, 137175510, 137175764, 137190303, 137230744, 137589884, 137706489, 137868191, 137937470, 138112638, 138120574, 138121478, 138136161, 138136308, 138141507, 138248430, 138252264, 138261902, 138274693, 138290820} ------------------------------------- ------------------------------------- count : 10 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175923, 137175929, 137175991, 137175992, 137175995, 137176013, 137176026, 137176039, 137176129, 137176151} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce self.checkStructure() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure raise LinearTorsionError("A constrained torsion has three consecutive atoms\n" geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms forming a nearly linear angle, making the torsion angle poorly defined. > Atoms Angle > 22-23-24 175.31 ids : {137175546, 137175502} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, -11.522288272027774, 1.4858891683272377, -3.482244435946607, -10.714209997826694, -1.0591175204170928, -2.401671429624648, -10.992995893109214, -2.8950403238175335, -4.338458570858605, -10.293167505970322, -5.8787895071840355, -3.7773063131712825, -7.301851588620833, -5.471842320340122, -2.9713879231280225, -5.0940751855509845, -7.489551148083574, -2.13698318153803, -2.793342077135882, -5.443034351158863, -1.633776931399751, -1.4593465764847382, -4.440080527213525, -3.714735978368105, 0.5940031751874233, -2.7282572727069283, -2.660039884597548, -0.23297889473201142, -1.2444830558498465, -1.4809242709300343, 2.322216535876014, -1.6217112310290247, -4.676313484936795, 3.4354177427595274, 0.6464417136197601, -3.7088608533892637, 1.3745705523022005, -1.1709896777404762, -6.459479646675711, 4.318473807099056, -3.6943447440804063, -4.91580748440535, 6.663562094035335, -2.852109428283624, -5.935271542741848, 3.5896753635575993, -5.232649709807449, -6.100536482976528, 4.593181888149353, -4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: -3501.95781234589322 -1.53363e-04 3.76883e-04 DIIS/ADIIS @DF-RKS iter 91: -3501.96370691383981 -5.89457e-03 3.56591e-04 DIIS/ADIIS @DF-RKS iter 92: -3501.96263477515367 1.07214e-03 3.59288e-04 DIIS/ADIIS @DF-RKS iter 93: -3501.58083362900652 3.81801e-01 7.73845e-04 DIIS/ADIIS @DF-RKS iter 94: -3501.96218604265778 -3.81352e-01 3.67254e-04 DIIS/ADIIS @DF-RKS iter 95: -3501.95646803021145 5.71801e-03 3.85547e-04 DIIS/ADIIS @DF-RKS iter 96: -3501.61337628950787 3.43092e-01 7.43188e-04 DIIS/ADIIS @DF-RKS iter 97: -3501.97182140036239 -3.58445e-01 3.41026e-04 DIIS/ADIIS @DF-RKS iter 98: -3501.57384076718881 3.97981e-01 7.92870e-04 DIIS/ADIIS @DF-RKS iter 99: -3501.54893103586119 2.49097e-02 8.36117e-04 DIIS/ADIIS @DF-RKS iter 100: -3501.54110724842803 7.82379e-03 8.50179e-04 DIIS/ADIIS @DF-RKS iter 101: -3501.53677926232285 4.32799e-03 8.57679e-04 DIIS/ADIIS @DF-RKS iter 102: -3501.57404561638305 -3.72664e-02 7.93004e-04 DIIS/ADIIS @DF-RKS iter 103: -3501.96057806795534 -3.86532e-01 3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: -3498.84936859290565 -5.30916e-03 1.94450e-03 DIIS/ADIIS @DF-RKS iter 158: -3498.87198507203857 -2.26165e-02 1.92975e-03 DIIS/ADIIS @DF-RKS iter 159: -3498.85819358431490 1.37915e-02 1.93772e-03 DIIS/ADIIS @DF-RKS iter 160: -3498.86025637546345 -2.06279e-03 1.93644e-03 DIIS/ADIIS @DF-RKS iter 161: -3494.20862677704326 4.65163e+00 2.83220e-03 DIIS/ADIIS @DF-RKS iter 162: -3498.83733108850902 -4.62870e+00 1.95393e-03 DIIS/ADIIS @DF-RKS iter 163: -3501.96287981886326 -3.12555e+00 3.58582e-04 DIIS/ADIIS @DF-RKS iter 164: -3501.55549831133203 4.07382e-01 8.32805e-04 DIIS/ADIIS @DF-RKS iter 165: -3501.56978452107205 -1.42862e-02 7.98767e-04 DIIS/ADIIS @DF-RKS iter 166: -3501.58922030883787 -1.94358e-02 7.50530e-04 DIIS/ADIIS @DF-RKS iter 167: -3501.59610563683191 -6.88533e-03 7.37038e-04 DIIS/ADIIS @DF-RKS iter 168: -3501.59639999469937 -2.94358e-04 7.36251e-04 DIIS/ADIIS @DF-RKS iter 169: -3501.59799914237374 -1.59915e-03 7.34121e-04 DIIS/ADIIS @DF-RKS iter 170: -3501.95691169732709 -3.58913e-01 4.00611e-04 DIIS/ADIIS @DF-RKS iter 171: -3501.98747821312008 -3.05665e-02 3.26100e-04 DIIS/ADIIS @DF-RKS iter 172: -3501.97077975116736 1.66985e-02 3.52388e-04 DIIS/ADIIS @DF-RKS iter 173: -3501.96367837862454 7.10137e-03 3.64659e-04 DIIS/ADIIS @DF-RKS iter 174: -3501.95629162610112 7.38675e-03 3.88934e-04 DIIS/ADIIS @DF-RKS iter 175: -3501.96055148887444 -4.25986e-03 3.77831e-04 DIIS/ADIIS @DF-RKS iter 176: -3501.96081031776430 -2.58829e-04 3.75580e-04 DIIS/ADIIS @DF-RKS iter 177: -3501.96342043646791 -2.61012e-03 3.65922e-04 DIIS/ADIIS @DF-RKS iter 178: -3501.96345262165596 -3.21852e-05 3.60815e-04 DIIS/ADIIS @DF-RKS iter 179: -3501.58992462047536 3.73528e-01 7.57741e-04 DIIS/ADIIS @DF-RKS iter 180: -3501.58013820737597 9.78641e-03 7.75472e-04 DIIS/ADIIS @DF-RKS iter 181: -3501.58066454670188 -5.26339e-04 7.74773e-04 DIIS/ADIIS @DF-RKS iter 182: -3501.58794625953806 -7.28171e-03 7.66434e-04 DIIS/ADIIS @DF-RKS iter 183: -3501.58555824476116 2.38801e-03 7.70535e-04 DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-03 DIIS/ADIIS 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 03:04PM Process ID: 4121 Host: openff-qca-qm-lw-largemem-5965789fb8-7czj8 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0], [19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0], [21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0], [28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0], [36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0], [38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0], [41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0], [43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0], [47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0], [52, 53, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.4365036208878554, 0.5693399696668654, -26.23025896408766, -2.9037177303423594, 1.3358214225781255, -23.769113574480738, -5.06123906620987, 2.5580923223258405, -23.262963611919044, -5.4872015054717 --- 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 |
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Lifecycle - Error Cycling Report
Dataset Name OpenFF Phosphate Torsion Drives v1.0
Dataset Type torsiondrive
UTC Datetime 2024-09-14 12:06 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 195 87 0 36 0 0 0

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 18092 19 169 170 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 97 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175785, 137175791, 137175794, 137175795, 137175797, 137175802, 137175805, 137175807, 137175812, 137175823, 137175825, 137175826, 137175829, 137175832, 137175835, 137175836, 137175839, 137175840, 137175919, 137175920, 137175931, 137175933, 137175935, 137175959, 137175963, 137175972, 137175973, 137175974, 137175975, 137175987, 137175989, 137175990, 137175994, 137176003, 137176004, 137176008, 137176009, 137176011, 137176012, 137176023, 137176025, 137176031, 137176032, 137176033, 137176038, 137176040, 137176041, 137176042, 137176043, 137176044, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176070, 137176071, 137176073, 137176075, 137176076, 137176081, 137176082, 137176083, 137176084, 137176088, 137176089, 137176090, 137176092, 137176093, 137176094, 137176096, 137176097, 137176098, 137176099, 137176100, 137176104, 137176105, 137176106, 137176110, 137176111, 137176112, 137176118, 137176119, 137176137, 137176140, 137176143, 137176145, 137176147, 137176150, 137176152, 137176153, 137176154, 137176155} ------------------------------------- ------------------------------------- count : 22 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175510, 137175673, 137175764, 137190303, 137230744, 137589884, 137706489, 137724592, 137868191, 137937470, 138112638, 138136161, 138252264, 138274693, 138282251, 138306029, 138306030, 138329292, 138332174, 138332179, 138334756} ------------------------------------- ------------------------------------- count : 9 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175923, 137175928, 137175929, 137175991, 137175992, 137175995, 137176013, 137176039, 137176151} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 2 RuntimeError Subprocess failed with error code -15 stdout: stderr: ids : {138331050, 138330789} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, -11.522288272027774, 1.4858891683272377, -3.482244435946607, -10.714209997826694, -1.0591175204170928, -2.401671429624648, -10.992995893109214, -2.8950403238175335, -4.338458570858605, -10.293167505970322, -5.8787895071840355, -3.7773063131712825, -7.301851588620833, -5.471842320340122, -2.9713879231280225, -5.0940751855509845, -7.489551148083574, -2.13698318153803, -2.793342077135882, -5.443034351158863, -1.633776931399751, -1.4593465764847382, -4.440080527213525, -3.714735978368105, 0.5940031751874233, -2.7282572727069283, -2.660039884597548, -0.23297889473201142, -1.2444830558498465, -1.4809242709300343, 2.322216535876014, -1.6217112310290247, -4.676313484936795, 3.4354177427595274, 0.6464417136197601, -3.7088608533892637, 1.3745705523022005, -1.1709896777404762, -6.459479646675711, 4.318473807099056, -3.6943447440804063, -4.91580748440535, 6.663562094035335, -2.852109428283624, -5.935271542741848, 3.5896753635575993, -5.232649709807449, -6.100536482976528, 4.593181888149353, -4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => 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 *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- 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 = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> 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: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: -3501.95781234589322 -1.53363e-04 3.76883e-04 DIIS/ADIIS @DF-RKS iter 91: -3501.96370691383981 -5.89457e-03 3.56591e-04 DIIS/ADIIS @DF-RKS iter 92: -3501.96263477515367 1.07214e-03 3.59288e-04 DIIS/ADIIS @DF-RKS iter 93: -3501.58083362900652 3.81801e-01 7.73845e-04 DIIS/ADIIS @DF-RKS iter 94: -3501.96218604265778 -3.81352e-01 3.67254e-04 DIIS/ADIIS @DF-RKS iter 95: -3501.95646803021145 5.71801e-03 3.85547e-04 DIIS/ADIIS @DF-RKS iter 96: -3501.61337628950787 3.43092e-01 7.43188e-04 DIIS/ADIIS @DF-RKS iter 97: -3501.97182140036239 -3.58445e-01 3.41026e-04 DIIS/ADIIS @DF-RKS iter 98: -3501.57384076718881 3.97981e-01 7.92870e-04 DIIS/ADIIS @DF-RKS iter 99: -3501.54893103586119 2.49097e-02 8.36117e-04 DIIS/ADIIS @DF-RKS iter 100: -3501.54110724842803 7.82379e-03 8.50179e-04 DIIS/ADIIS @DF-RKS iter 101: -3501.53677926232285 4.32799e-03 8.57679e-04 DIIS/ADIIS @DF-RKS iter 102: -3501.57404561638305 -3.72664e-02 7.93004e-04 DIIS/ADIIS @DF-RKS iter 103: -3501.96057806795534 -3.86532e-01 3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: -3498.84936859290565 -5.30916e-03 1.94450e-03 DIIS/ADIIS @DF-RKS iter 158: -3498.87198507203857 -2.26165e-02 1.92975e-03 DIIS/ADIIS @DF-RKS iter 159: -3498.85819358431490 1.37915e-02 1.93772e-03 DIIS/ADIIS @DF-RKS iter 160: -3498.86025637546345 -2.06279e-03 1.93644e-03 DIIS/ADIIS @DF-RKS iter 161: -3494.20862677704326 4.65163e+00 2.83220e-03 DIIS/ADIIS @DF-RKS iter 162: -3498.83733108850902 -4.62870e+00 1.95393e-03 DIIS/ADIIS @DF-RKS iter 163: -3501.96287981886326 -3.12555e+00 3.58582e-04 DIIS/ADIIS @DF-RKS iter 164: -3501.55549831133203 4.07382e-01 8.32805e-04 DIIS/ADIIS @DF-RKS iter 165: -3501.56978452107205 -1.42862e-02 7.98767e-04 DIIS/ADIIS @DF-RKS iter 166: -3501.58922030883787 -1.94358e-02 7.50530e-04 DIIS/ADIIS @DF-RKS iter 167: -3501.59610563683191 -6.88533e-03 7.37038e-04 DIIS/ADIIS @DF-RKS iter 168: -3501.59639999469937 -2.94358e-04 7.36251e-04 DIIS/ADIIS @DF-RKS iter 169: -3501.59799914237374 -1.59915e-03 7.34121e-04 DIIS/ADIIS @DF-RKS iter 170: -3501.95691169732709 -3.58913e-01 4.00611e-04 DIIS/ADIIS @DF-RKS iter 171: -3501.98747821312008 -3.05665e-02 3.26100e-04 DIIS/ADIIS @DF-RKS iter 172: -3501.97077975116736 1.66985e-02 3.52388e-04 DIIS/ADIIS @DF-RKS iter 173: -3501.96367837862454 7.10137e-03 3.64659e-04 DIIS/ADIIS @DF-RKS iter 174: -3501.95629162610112 7.38675e-03 3.88934e-04 DIIS/ADIIS @DF-RKS iter 175: -3501.96055148887444 -4.25986e-03 3.77831e-04 DIIS/ADIIS @DF-RKS iter 176: -3501.96081031776430 -2.58829e-04 3.75580e-04 DIIS/ADIIS @DF-RKS iter 177: -3501.96342043646791 -2.61012e-03 3.65922e-04 DIIS/ADIIS @DF-RKS iter 178: -3501.96345262165596 -3.21852e-05 3.60815e-04 DIIS/ADIIS @DF-RKS iter 179: -3501.58992462047536 3.73528e-01 7.57741e-04 DIIS/ADIIS @DF-RKS iter 180: -3501.58013820737597 9.78641e-03 7.75472e-04 DIIS/ADIIS @DF-RKS iter 181: -3501.58066454670188 -5.26339e-04 7.74773e-04 DIIS/ADIIS @DF-RKS iter 182: -3501.58794625953806 -7.28171e-03 7.66434e-04 DIIS/ADIIS @DF-RKS iter 183: -3501.58555824476116 2.38801e-03 7.70535e-04 DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-03 DIIS/ADIIS 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 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: 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: Tuesday, 13 August 2024 06:33AM Process ID: 2980 Host: openff-qca-qm-lw-largemem-5965789fb8-mq6lk PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 52, 1.0], [0, 53, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 54, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 55, 1.0], [9, 10, 1.0], [10, 51, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 56, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 57, 1.0], [18, 19, 1.0], [18, 50, 1.0], [18, 51, 1.0], [19, 20, 1.0], [19, 58, 1.0], [19, 59, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 48, 1.0], [21, 49, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 46, 1.0], [23, 47, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 60, 1.0], [25, 61, 1.0], [26, 45, 1.0], [26, 27, 1.0], [26, 28, 1.0], [28, 29, 1.0], [28, 30, 1.0], [28, 31, 1.0], [29, 62, 1.0], [31, 32, 1.0], [31, 33, 1.0], [31, 34, 1.0], [32, 63, 1.0], [34, 35, 1.0], [34, 36, 1.0], [34, 45, 1.0], [36, 44, 1.0], [36, 37, 2.0], [37, 38, 1.0], [37, 64, 1.0], [38, 39, 2.0], [38, 65, 1.0], [39, 40, 1.0], [39, 66, 1.0], [40, 41, 1.0], [40, 44, 2.0], [41, 42, 1.0], [41, 43, 2.0], [42, 67, 1.0], [42, 68, 1.0], [44, 69, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:66][c:39]1[c:40]([c:41]([c:45]([n+:37]([c:38]1[H:65])[C@:35]2([C@:32]([C@:29]([C@@:27]([O:46]2)([H:28])[C:26]([H:61])([H:62])[O:25][P:24](=[O:48])([O-:47])[O:23][P:22](=[O:50])([O-:49])[O:21][C:20]([H:59])([H:60])[C@:19]3([C@:16]([C@:13]([C@@:11]([O:52]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:55])[N:1]([H:53])[H:54])[N:8]=[C:9]4[H:56])([H:15])[O:14][H:57])([H:18])[O:17][H:58])[H:51])([H:31])[O:30][H:63])([H:34])[O:33][H:64])[H:36])[H:70])[C:42](=[O:44])[N:43]([H:68])[H:69])[H:67]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [6.135747883343109, -16.922375729724827, -5.728859069260322, 3.751875319949209, -17.944039169727958, -6.264586989607377, 3.4844433313095484, -20.46922089745368, -6.569617646695701, 1.1394279285686184, -21.35516438895582, -7.08352437895941, -1.0404710976730718, -20.05680221323318, -7.346266632830055, -0.643046789399412, -17.573459214151516, -7.021764364251388, 1.6379487279905351, -16.392482664129336, -6.489001046193954, 1.3189557385113102, -13.824007757757386, -6.284320031986719, -1.1102970780011037, -13.453943386040061, -6.6856850957565745, -2.3815477598493646, -15.66545707505601, -7.140847666959242, -5.090662818003795, -15.909734789124688, -7.647609138647805, -5.6541337569908565, -17.7537434355949, -6.789886310770377, -5.770334623088056, -15.768526711158207, -10.454278711251142, -7.657116437791119, -17.616619458273306, -10.997187935623707, -4.156594022918935, -16.089052662122704, -11.65602807094194, -6.804697713042863, -13.104109706067057, -10.725866930757961, -8.509177806704773, -12.863941664303788, -12.768344709800898, -5.212239033021632, -11.717528417690517, -11.103083798515115, -8.043947998816178, -12.669026853113788, -8.171703600875343, -8.303968381635281, -9.897981396413712, -7.47898463742711, -9.467505927286071, -9.720568748771992, -5.076128834789787, -9.96900331961806, -6.923063084744258, -3.8545360004730087, -7.119394911145663, -6.356710942149141, -2.798210245555863, -5.414727216963957, -7.909038535271508, -0.7407335620302227, - --- 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 |