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NAGL2 training optimizations part 1 #409

Merged
merged 6 commits into from
Nov 21, 2024
Merged

NAGL2 training optimizations part 1 #409

merged 6 commits into from
Nov 21, 2024

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amcisaac
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@amcisaac amcisaac commented Nov 20, 2024 •
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New Submission Checklist

  • Created a new folder in the submissions directory containing the dataset
  • Added README.md describing the dataset see here for examples
  • All files used to produce the dataset are included with a description
  • Dataset follows the QCSubmit schema defined for Datasets, OptimizationDatasets and TorsionDriveDatasets
  • Dataset filename matches pattern dataset*.json; may feature a compression extension, such as .bz2
  • A PDF depicting the molecules is attached, in the case of torsiondrives this should include the highlighting of the central bond, this can be done automatically using qcsubmit.
  • QCSubmit validation passed
  • Made a new dataset entry in the mapping table in repository README.md
  • Ready to submit!

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QCSubmit Validation Report

submissions/2024-11-19-OpenFF-NAGL2-Training-Optimization-Dataset-Part-1-v4.0/dataset_part1.json.bz2
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type OptimizationDataset
Elements Cl ,O ,C ,P ,I ,Br ,B ,S ,N ,F ,H ,Si
Valid Cmiles 🔥
Connected Dihedrals 🔥
No Linear Torsions 🔥
No Molecular Complexes 🔥
Valid Constraints 🔥
Complete Metatdata 🔥

QC Specification Report

submissions/2024-11-19-OpenFF-NAGL2-Training-Optimization-Dataset-Part-1-v4.0/dataset_part1.json.bz2/default
Specification Name default
Method B3LYP-D3BJ
Basis DZVP
Wavefunction Protocol none
Implicit Solvent
Keywords {}
Validated 🔥
Valid SCF Properties 🔥
Full Basis Coverage 🔥
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.54.0
openff.toolkit 0.16.6
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.2

@amcisaac
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Unfortunately I haven't been able to find a way to suppress the Stereochemistry warnings in the generate-dataset-part1.ipynb notebook, making the output a bit unwieldly. I tried setting all possible loggers to ERROR and CRITICAL, neither of which suppressed them. I'm assuming it has to do with the multiprocessing or tqdm?

ntBre
ntBre reviewed Nov 20, 2024
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I'm a bit biased, but I still think the subset tagging from #408 would be nicer than this manual splitting if we can resolve some of the issues with the automation. If you don't want to wait for that, this looks plausible to me otherwise, with the minor exceptions listed below.

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How large (and what) is this file? Without knowing anything about it, my immediate feeling is that it's either

  1. Large and should just be bzipped, in which case it would match an existing pattern in .gitattributes
  2. Small and doesn't need to be zipped or stored in LFS

Is the file both large and unable to be zipped?

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Uh, this should have been a comment on the actual line changed, not the file itself. I know what .gitattributes is and was asking about the addition of mlpepper.json 😅

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Oh, thanks, that's a good call. It's large but zippable

submissions/2024-11-19-OpenFF-NAGL2-Training-Optimization-Dataset-Part-1-v4.0/README.md Outdated
## Description
A dataset containing molecules from the [`MLPepper RECAP Optimized Fragments v1.0`](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-07-26-MLPepper-RECAP-Optimized-Fragments-v1.0)
and [`MLPepper RECAP Optimized Fragments v1.0 Add Iodines`](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0) datasets,
with additional conformers and optimized at the OpenFF default level of theory (B3LYP-D3BJ/DZVP).
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This might be a minor point, but would you call these "additional conformers" or did you replace all of the conformers? From my reading of the notebook you only kept the CMILES and then regenerated conformers from scratch.

...24-11-19-OpenFF-NAGL2-Training-Optimization-Dataset-Part-1-v4.0/generate-dataset-part1.ipynb Outdated
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In box 18, where the molecules are added to the dataset, is there any reason to do it like this rather than passing the molecules to the dataset factory create_dataset method? Actually, on second glance, I think the dataset1_factory is not used after provenance is added to it, and all of the following operations use dataset1 directly. Ah, now I see the factory appearing again in add_molecule. If there's no specific reason for this usage, I'd say call create_dataset and provide it the molecules keyword arg.

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Sure, I can do it this way, I was just copying the notebook from the dataset I was originally basing it on.

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I agree in the abstract but I'd like to get this submitted sooner rather than later, so I'm going to stick to this format for now

lilyminium
lilyminium approved these changes Nov 20, 2024
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Thanks for putting this together @amcisaac and @ntBre for the thorough review! Largely LGTM although I agree with Brent's comments on mlpepper.json and wordings.

Up to you @amcisaac if you want to implement the individual compute tag methodology -- if you have no strong feelings I'd lean toward not doing so this time in the interests of getting things through sooner, plus it's not unhelpful to be able to download just the smaller/larger molecules.
Approving to not block merges.

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QCSubmit Validation Report

submissions/2024-11-19-OpenFF-NAGL2-Training-Optimization-Dataset-Part-1-v4.0/dataset_part1.json.bz2
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type OptimizationDataset
Elements C ,Cl ,I ,S ,B ,O ,Br ,Si ,P ,F ,N ,H
Valid Cmiles 🔥
Connected Dihedrals 🔥
No Linear Torsions 🔥
No Molecular Complexes 🔥
Valid Constraints 🔥
Complete Metatdata 🔥

QC Specification Report

submissions/2024-11-19-OpenFF-NAGL2-Training-Optimization-Dataset-Part-1-v4.0/dataset_part1.json.bz2/default
Specification Name default
Method B3LYP-D3BJ
Basis DZVP
Wavefunction Protocol none
Implicit Solvent
Keywords {}
Validated 🔥
Valid SCF Properties 🔥
Full Basis Coverage 🔥
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.54.0
openff.toolkit 0.16.6
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.2

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Thanks for the feedback! I made the requested changes. I would just like for it to get going so I don't want to implement the compute tag methodology, though I definitely agree that it seems like an easier way to go.

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QCSubmit Validation Report

submissions/2024-11-19-OpenFF-NAGL2-Training-Optimization-Dataset-Part-1-v4.0/dataset_part1.json.bz2
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type OptimizationDataset
Elements C ,Cl ,I ,S ,B ,O ,Br ,Si ,P ,F ,N ,H
Valid Cmiles 🔥
Connected Dihedrals 🔥
No Linear Torsions 🔥
No Molecular Complexes 🔥
Valid Constraints 🔥
Complete Metatdata 🔥

QC Specification Report

submissions/2024-11-19-OpenFF-NAGL2-Training-Optimization-Dataset-Part-1-v4.0/dataset_part1.json.bz2/default
Specification Name default
Method B3LYP-D3BJ
Basis DZVP
Wavefunction Protocol none
Implicit Solvent
Keywords {}
Validated 🔥
Valid SCF Properties 🔥
Full Basis Coverage 🔥
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.54.0
openff.toolkit 0.16.6
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.2

@amcisaac amcisaac merged commit 4cf9b44 into master Nov 21, 2024
5 checks passed
@amcisaac amcisaac deleted the nagl2-training-opt branch November 21, 2024 02:03
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Lifecycle - QCSubmit Submission Report : SUCCESS
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type optimization
UTC Datetime 2024-11-21 02:34 UTC

Response from public QCArchive:

None
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.1

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Current status - Error Cycling

Consider manually moving this.

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Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type optimization
UTC Datetime 2024-11-21 03:20 UTC

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

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 0 0 131185 0 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.1

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Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type optimization
UTC Datetime 2024-11-21 12:07 UTC

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

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 675 75 130435 0 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.1

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Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type optimization
UTC Datetime 2024-11-22 01:20 UTC

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

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 3226 120 127839 0 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.1

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Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type optimization
UTC Datetime 2024-11-22 12:09 UTC

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

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 18305 837 112043 0 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.1

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Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type optimization
UTC Datetime 2024-11-22 18:09 UTC

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

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 24729 945 105511 0 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.1

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Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type optimization
UTC Datetime 2024-11-23 00:37 UTC

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

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 35713 954 94518 0 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.1

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Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type optimization
UTC Datetime 2024-11-23 01:06 UTC

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

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 36620 942 93623 0 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.1

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Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type optimization
UTC Datetime 2024-11-23 01:48 UTC

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

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 37946 957 92282 0 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.1

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Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type optimization
UTC Datetime 2024-11-23 12:09 UTC

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

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 53045 939 77201 0 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.1

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Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type optimization
UTC Datetime 2024-11-23 16:32 UTC

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

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 58379 927 71879 0 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.1

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Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type optimization
UTC Datetime 2024-11-24 12:07 UTC

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

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 89263 1095 40821 6 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
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 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138930701}
-------------------------------------
-------------------------------------
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 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, 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 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, 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 1.9.1 release

Git: Rev {} zzzzzzz


D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole

Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour

-----------------------------------------------------------------------


Psi4 started on: Saturday, 23 November 2024 06:20PM

Process ID: 33670
Host:       openff-qca-qm-arm-nagl2-small-cd66b5f68-cfd9t
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory:     4.0 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, 8, 1.0], [0, 9, 1.0], [0, 10, 1.0], [1, 2, 1.0], [2, 3, 1.0],
[2, 11, 1.0], [2, 12, 1.0], [3, 4, 1.0], [3, 13, 1.0], [3, 14, 1.0], [4, 5, 1.0],
[4, 6, 1.0], [4, 7, 1.0], [5, 15, 1.0], [5, 16, 1.0], [5, 17, 1.0], [6, 18, 1.0],
[6, 19, 1.0], [6, 20, 1.0], [7, 21, 1.0], [7, 22, 1.0], [7, 23, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-3.56964342, -5.01996753, 7.34827117, -1.7548484799999997, -3.1884228699999997, 6.59881975,
-1.8948648200000002, -2.68018804, 3.9647667, 0.07399235, -0.72095452, 3.26688294, -3.379e-05,
1.374e-05, -3.965e-05, -3.01585548, 1.2038647299999998, -0.8085885, 0.6039540799999998,
-2.77561567, -1.76880211, 2.33781917, 2.29270331, -0.68959304, -3.4075286999999994,
-5.36248643, 9.3788573, -5.46000707, -4.30616779, 6.92336682, -3.25095299, -6.77354412,
6.3065714, -1.61133724, -4.44784373, 2.92989562, -3.7885771499999996, -1.9563467599999997,
3.55675849, -0.26994548, 1.05504494, 4.26568625, 1.98761193, -1.38544191, 3.6770526499999994,
-3.0035308, 1.62765455, -2.8186128299999997, -3.33150946, 2.90125037, 0.30356516,
-4.40714592, -0.24073761, -0.36497725, 0.54641262, -2.27508269, -3.7603448299999997,
-0.85710907, -4.143063, -1.30710449, 2.46190557, -3.46876013, -1.23301989, 2.24684721,
2.6955343, -2.70193836, 4.161960239999999, 1.5017574, -0.17511257, 1.9186955399999999,
3.96929423, 0.42075342],
'id': 123951396,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]',
'molecular_formula': 'C6H16OS',
'molecule_hash': '377db3bb40d5b313bca540e7ca0ede1a9aa56405'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'C6H16OS',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['C', 'O', 'C', 'C', 'S', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------

Scratch directory: /fscratch/tmpiw7lwrau_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=

Primary   basis highest AM E, G, H:  6, 6, 3
Auxiliary basis highest AM E, G, H:  7, 7, 4
Onebody   basis highest AM E, G, H:  -, -, -
Solid Harmonics ordering:            Gaussian

*** tstart() called on openff-qca-qm-arm-nagl2-small-cd66b5f68-cfd9t
*** at Sat Nov 23 18:20:58 2024

=> Loading Basis Set <=

Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3-4, 6-8 entry C          line    89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2           entry O          line   135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 5           entry S          line   355 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 9-24        entry H          line    11 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,   4096 MiB Core
---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Bohr), charge = 0, multiplicity = 1:

Center              X                  Y                   Z               Mass
------------   -----------------  -----------------  -----------------  -----------------
C           -3.569643420000    -5.019967530000     7.348271170000    12.000000000000
O           -1.754848480000    -3.188422870000     6.598819750000    15.994914619570
C           -1.894864820000    -2.680188040000     3.964766700000    12.000000000000
C            0.073992350000    -0.720954520000     3.266882940000    12.000000000000
S           -0.000033790000     0.000013740000    -0.000039650000    31.972071174400
C           -3.015855480000     1.203864730000    -0.808588500000    12.000000000000
C            0.603954080000    -2.775615670000    -1.768802110000    12.000000000000
C            2.337819170000     2.292703310000    -0.689593040000    12.000000000000
H           -3.407528700000    -5.362486430000     9.378857300000     1.007825032230
H           -5.460007070000    -4.306167790000     6.923366820000     1.007825032230
H           -3.250952990000    -6.773544120000     6.306571400000     1.007825032230
H           -1.611337240000    -4.447843730000     2.929895620000     1.007825032230
H           -3.788577150000    -1.956346760000     3.556758490000     1.007825032230
H           -0.269945480000     1.055044940000     4.265686250000     1.007825032230
H            1.987611930000    -1.385441910000     3.677052650000     1.007825032230
H           -3.003530800000     1.627654550000    -2.818612830000     1.007825032230
H           -3.331509460000     2.901250370000     0.303565160000     1.007825032230
H           -4.407145920000    -0.240737610000    -0.364977250000     1.007825032230
H            0.546412620000    -2.275082690000    -3.760344830000     1.007825032230
H           -0.857109070000    -4.143063000000    -1.307104490000     1.007825032230
H            2.461905570000    -3.468760130000    -1.233019890000     1.007825032230
H            2.246847210000     2.695534300000    -2.701938360000     1.007825032230
H            4.161960240000     1.501757400000    -0.175112570000     1.007825032230
H            1.918695540000     3.969294230000     0.420753420000     1.007825032230

Running in c1 symmetry.

Rotational constants: A =      0.10698  B =      0.01895  C =      0.01881 [cm^-1]
Rotational constants: A =   3207.03014  B =    568.15209  C =    563.97889 [MHz]
Nuclear repulsion =  519.813101441477556

Charge       = 0
Multiplicity = 1
Electrons    = 76
Nalpha       = 38
Nbeta        = 38

==> 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: 82
Number of basis functions: 148
Number of Cartesian functions: 156
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           =         503704
Total Blocks           =           3641
Max Points             =            256
Max Functions          =            143
Weights Tolerance      =       1.00E-15

=> Loading Basis Set <=

Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3-4, 6-8 entry C          line   192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2           entry O          line   312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 5           entry S          line   897 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 9-24        entry H          line    12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs

==> Integral Setup <==

DFHelper Memory: AOs need 0.158 GiB; user supplied 1.415 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]:              1448
Algorithm:                 Core
Schwarz Cutoff:           1E-12
Mask sparsity (%):       5.1132
Fitting Condition:        1E-10

=> Auxiliary Basis Set <=

Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 309
Number of basis functions: 943
Number of Cartesian functions: 1102
Spherical Harmonics?: true
Max angular momentum: 4

Cached 100.0% of DFT collocation blocks in 1.585 [GiB].

Minimum eigenvalue in the overlap matrix is 3.7674667722E-03.
Reciprocal condition number of the overlap matrix is 6.0665428319E-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        148     148
-------------------------
Total     148     148
-------------------------

==> Iterations <==

Total Energy        Delta E     RMS |[F,P]|

@DF-RKS iter SAD:  -711.21157663300278   -7.11212e+02   0.00000e+00
@DF-RKS iter   1:  -710.32973381240288    8.81843e-01   8.77086e-03 ADIIS/DIIS
@DF-RKS iter   2:  -709.24319783552505    1.08654e+00   1.29554e-02 ADIIS/DIIS
@DF-RKS iter   3:  -711.18793551447243   -1.94474e+00   3.17452e-03 ADIIS/DIIS
@DF-RKS iter   4:  -711.28055593807767   -9.26204e-02   1.54023e-03 ADIIS/DIIS
@DF-RKS iter   5:  -711.30209221421114   -2.15363e-02   7.57157e-04 ADIIS/DIIS
@DF-RKS iter   6:  -711.30857549445648   -6.48328e-03   2.32053e-04 ADIIS/DIIS
@DF-RKS iter   7:  -711.30923075151077   -6.55257e-04   1.10025e-04 ADIIS/DIIS
@DF-RKS iter   8:  -711.30953627521274   -3.05524e-04   8.27875e-05 DIIS
@DF-RKS iter   9:  -711.30979876337631   -2.62488e-04   6.13557e-05 DIIS
@DF-RKS iter  10:  -711.30993155113970   -1.32788e-04   6.13177e-05 DIIS
@DF-RKS iter  11:  -711.30937416822962    5.57383e-04   5.53748e-05 DIIS
@DF-RKS iter  12:  -711.30920786157424    1.66307e-04   5.09248e-05 DIIS
@DF-RKS iter  13:  -711.30914995875946    5.79028e-05   4.40551e-05 DIIS
@DF-RKS iter  14:  -711.30912530576131    2.46530e-05   2.03149e-05 DIIS
@DF-RKS iter  15:  -711.30908746830130    3.78375e-05   1.08976e-05 DIIS
@DF-RKS iter  16:  -711.30904347145395    4.39968e-05   1.94788e-05 DIIS
@DF-RKS iter  17:  -711.30903395585358    9.51560e-06   1.94216e-05 DIIS
@DF-RKS iter  18:  -711.30905962479653   -2.56689e-05   1.59616e-05 DIIS
@DF-RKS iter  19:  -711.30912899450846   -6.93697e-05   1.33061e-05 DIIS
@DF-RKS iter  20:  -711.30923420857084   -1.05214e-04   2.14925e-05 DIIS
@DF-RKS iter  21:  -711.30927935421016   -4.51456e-05   2.54177e-05 DIIS
@DF-RKS iter  22:  -711.30923740636092    4.19478e-05   2.12377e-05 DIIS
@DF-RKS iter  23:  -711.30920786432148    2.95420e-05   2.00354e-05 DIIS
@DF-RKS iter  24:  -711.30920927460397   -1.41028e-06   2.23379e-05 DIIS
@DF-RKS iter  25:  -711.30919288169844    1.63929e-05   2.14235e-05 DIIS
@DF-RKS iter  26:  -711.30923162686599   -3.87452e-05   2.21911e-05 DIIS
@DF-RKS iter  27:  -711.30922807255956    3.55431e-06   2.24983e-05 DIIS
@DF-RKS iter  28:  -711.30918538795549    4.26846e-05   1.90420e-05 DIIS
@DF-RKS iter  29:  -711.30904284586711    1.42542e-04   1.70552e-05 DIIS
@DF-RKS iter  30:  -711.30898887829187    5.39676e-05   2.35028e-05 DIIS
@DF-RKS iter  31:  -711.30904549355682   -5.66153e-05   1.87930e-05 DIIS
@DF-RKS iter  32:  -711.30908348135699   -3.79878e-05   1.31238e-05 DIIS
@DF-RKS iter  33:  -711.30906361583720    1.98655e-05   1.49810e-05 DIIS
@DF-RKS iter  34:  -711.30908225431494   -1.86385e-05   1.27078e-05 DIIS
@DF-RKS iter  35:  -711.30908157848535    6.75830e-07   1.29431e-05 DIIS
@DF-RKS iter  36:  -711.30909360517717   -1.20267e-05   1.22500e-05 DIIS
@DF-RKS iter  37:  -711.30907412399665    1.94812e-05   1.25208e-05 DIIS
@DF-RKS iter  38:  -711.30908162538890   -7.50139e-06   9.65355e-06 DIIS
@DF-RKS iter  39:  -711.30915556770105   -7.39423e-05   9.64008e-06 DIIS
@DF-RKS iter  40:  -711.30920378170390   -4.82140e-05   1.40656e-05 DIIS
@DF-RKS iter  41:  -711.30912925940595    7.45223e-05   1.25729e-05 DIIS
@DF-RKS iter  42:  -711.30913625812991   -6.99872e-06   1.37150e-05 DIIS
@DF-RKS iter  43:  -711.30915504417283   -1.87860e-05   1.53377e-05 DIIS
@DF-RKS iter  44:  -711.30914769035746    7.35382e-06   1.49530e-05 DIIS
@DF-RKS iter  45:  -711.30915152355396   -3.83320e-06   1.52618e-05 DIIS
@DF-RKS iter  46:  -711.30916008598570   -8.56243e-06   1.58612e-05 DIIS
@DF-RKS iter  47:  -711.30903692286972    1.23163e-04   1.91387e-05 DIIS
@DF-RKS iter  48:  -711.30909033430635   -5.34114e-05   1.50023e-05 DIIS
@DF-RKS iter  49:  -711.30911431348534   -2.39792e-05   1.31936e-05 DIIS
@DF-RKS iter  50:  -711.30912033583365   -6.02235e-06   1.19403e-05 DIIS
@DF-RKS iter  51:  -711.30917929053930   -5.89547e-05   1.33586e-05 DIIS
@DF-RKS iter  52:  -711.30914311011475    3.61804e-05   1.19787e-05 DIIS
@DF-RKS iter  53:  -711.30909416635939    4.89438e-05   1.24916e-05 DIIS
@DF-RKS iter  54:  -711.30908799774988    6.16861e-06   1.28238e-05 DIIS
@DF-RKS iter  55:  -711.30911386997479   -2.58722e-05   1.31756e-05 DIIS
@DF-RKS iter  56:  -711.30913888318946   -2.50132e-05   1.40575e-05 DIIS
@DF-RKS iter  57:  -711.30911865254518    2.02306e-05   1.41810e-05 DIIS
@DF-RKS iter  58:  -711.30907859006243    4.00625e-05   1.67281e-05 DIIS
@DF-RKS iter  59:  -711.30903381922803    4.47708e-05   1.87554e-05 DIIS
@DF-RKS iter  60:  -711.30904768866640   -1.38694e-05   1.83436e-05 DIIS
@DF-RKS iter  61:  -711.30908841038013   -4.07217e-05   1.45655e-05 DIIS
@DF-RKS iter  62:  -711.30929323458133   -2.04824e-04   2.57016e-05 DIIS
@DF-RKS iter  63:  -711.30929103836979    2.19621e-06   2.67248e-05 DIIS
@DF-RKS iter  64:  -711.30932371343340   -3.26751e-05   3.09561e-05 DIIS
@DF-RKS iter  65:  -711.30916535126391    1.58362e-04   1.37853e-05 DIIS
@DF-RKS iter  66:  -711.30918991417332   -2.45629e-05   1.58876e-05 DIIS
@DF-RKS iter  67:  -711.30917184763189    1.80665e-05   1.47800e-05 DIIS
@DF-RKS iter  68:  -711.30916499270540    6.85493e-06   1.36956e-05 DIIS
@DF-RKS iter  69:  -711.30918910274602   -2.41100e-05   1.49674e-05 DIIS
@DF-RKS iter  70:  -711.30914519797500    4.39048e-05   1.24227e-05 DIIS
@DF-RKS iter  71:  -711.30900164816171    1.43550e-04   2.07322e-05 DIIS
@DF-RKS iter  72:  -711.30908497677206   -8.33286e-05   1.44680e-05 DIIS
@DF-RKS iter  73:  -711.30913967905235   -5.47023e-05   1.34209e-05 DIIS
@DF-RKS iter  74:  -711.30918446442695   -4.47854e-05   1.64349e-05 DIIS
@DF-RKS iter  75:  -711.30916802196305    1.64425e-05   1.47243e-05 DIIS
@DF-RKS iter  76:  -711.30913608670903    3.19353e-05   1.33742e-05 DIIS
@DF-RKS iter  77:  -711.30913565775836    4.28951e-07   1.34842e-05 DIIS
@DF-RKS iter  78:  -711.30913336630908    2.29145e-06   1.36458e-05 DIIS
@DF-RKS iter  79:  -711.30914707157581   -1.37053e-05   1.35256e-05 DIIS
@DF-RKS iter  80:  -711.30914095811033    6.11347e-06   1.34171e-05 DIIS
@DF-RKS iter  81:  -711.30914515597340   -4.19786e-06   1.34313e-05 DIIS
@DF-RKS iter  82:  -711.30899167369682    1.53482e-04   2.09547e-05 DIIS
@DF-RKS iter  83:  -711.30911740162355   -1.25728e-04   1.42918e-05 DIIS
@DF-RKS iter  84:  -711.30911495026749    2.45136e-06   1.44687e-05 DIIS
@DF-RKS iter  85:  -711.30971968409062   -6.04734e-04   8.78780e-05 DIIS
@DF-RKS iter  86:  -711.30921988538489    4.99799e-04   2.30314e-05 DIIS
@DF-RKS iter  87:  -711.30924623818987   -2.63528e-05   2.72922e-05 DIIS
@DF-RKS iter  88:  -711.30920292463964    4.33136e-05   1.93389e-05 DIIS
@DF-RKS iter  89:  -711.30920770175771   -4.77712e-06   1.93590e-05 DIIS
@DF-RKS iter  90:  -711.30920186895287    5.83280e-06   1.82681e-05 DIIS
@DF-RKS iter  91:  -711.30933136921658   -1.29500e-04   3.68704e-05 DIIS
@DF-RKS iter  92:  -711.30931068199061    2.06872e-05   3.45474e-05 DIIS
@DF-RKS iter  93:  -711.30909101124973    2.19671e-04   1.04483e-05 DIIS
@DF-RKS iter  94:  -711.30899007003018    1.00941e-04   1.78724e-05 DIIS
@DF-RKS iter  95:  -711.30913340831808   -1.43338e-04   1.19302e-05 DIIS
@DF-RKS iter  96:  -711.30922536223511   -9.19539e-05   2.57852e-05 DIIS
@DF-RKS iter  97:  -711.30927015359998   -4.47914e-05   3.07117e-05 DIIS
@DF-RKS iter  98:  -711.30926322035145    6.93325e-06   2.92434e-05 DIIS
@DF-RKS iter  99:  -711.30927296988375   -9.74953e-06   3.13825e-05 DIIS
@DF-RKS iter 100:  -711.30926728696659    5.68292e-06   3.07932e-05 DIIS
@DF-RKS iter 101:  -711.30923151682396    3.57701e-05   2.68049e-05 DIIS
@DF-RKS iter 102:  -711.30921980601909    1.17108e-05   2.45970e-05 DIIS
@DF-RKS iter 103:  -711.30923028345558   -1.04774e-05   2.46045e-05 DIIS
@DF-RKS iter 104:  -711.30921162133950    1.86621e-05   2.23007e-05 DIIS
@DF-RKS iter 105:  -711.30902799768046    1.83624e-04   2.07226e-05 DIIS
@DF-RKS iter 106:  -711.30933350651674   -3.05509e-04   4.13576e-05 DIIS
@DF-RKS iter 107:  -711.30920247899326    1.31028e-04   1.84505e-05 DIIS
@DF-RKS iter 108:  -711.30930183287899   -9.93539e-05   3.28022e-05 DIIS
@DF-RKS iter 109:  -711.30927514956863    2.66833e-05   2.95230e-05 DIIS
@DF-RKS iter 110:  -711.30925346681374    2.16828e-05   2.77420e-05 DIIS
@DF-RKS iter 111:  -711.30922858560371    2.48812e-05   2.54287e-05 DIIS
@DF-RKS iter 112:  -711.30925509693361   -2.65113e-05   2.34560e-05 DIIS
@DF-RKS iter 113:  -711.30922345060526    3.16463e-05   2.00395e-05 DIIS
@DF-RKS iter 114:  -711.30915770668457    6.57439e-05   1.93881e-05 DIIS
@DF-RKS iter 115:  -711.30920127577792   -4.35691e-05   2.53256e-05 DIIS
@DF-RKS iter 116:  -711.30904693955927    1.54336e-04   2.17316e-05 DIIS
@DF-RKS iter 117:  -711.30911182553916   -6.48860e-05   2.03248e-05 DIIS
@DF-RKS iter 118:  -711.30920740514171   -9.55796e-05   2.52520e-05 DIIS
@DF-RKS iter 119:  -711.30916449626557    4.29089e-05   2.04731e-05 DIIS
@DF-RKS iter 120:  -711.30921165978646   -4.71635e-05   2.45268e-05 DIIS
@DF-RKS iter 121:  -711.30923185307654   -2.01933e-05   2.67391e-05 DIIS
@DF-RKS iter 122:  -711.30918969872141    4.21544e-05   2.28442e-05 DIIS
@DF-RKS iter 123:  -711.30919935677218   -9.65805e-06   2.21197e-05 DIIS
@DF-RKS iter 124:  -711.30921550847131   -1.61517e-05   2.40776e-05 DIIS
@DF-RKS iter 125:  -711.30922205127899   -6.54281e-06   2.41565e-05 DIIS
@DF-RKS iter 126:  -711.30922718304896   -5.13177e-06   2.53332e-05 DIIS
@DF-RKS iter 127:  -711.30900323589890    2.23947e-04   2.37173e-05 DIIS
@DF-RKS iter 128:  -711.30911780596045   -1.14570e-04   1.81340e-05 DIIS
@DF-RKS iter 129:  -711.30916942413592   -5.16182e-05   2.10102e-05 DIIS
@DF-RKS iter 130:  -711.30913937234618    3.00518e-05   1.84499e-05 DIIS
@DF-RKS iter 131:  -711.30918799987307   -4.86275e-05   2.00454e-05 DIIS
@DF-RKS iter 132:  -711.30960455339050   -4.16554e-04   6.75962e-05 DIIS
@DF-RKS iter 133:  -711.30958248699096    2.20664e-05   8.75710e-05 DIIS
@DF-RKS iter 134:  -711.30963598338587   -5.34964e-05   9.19756e-05 DIIS
@DF-RKS iter 135:  -711.30960841883791    2.75645e-05   8.75629e-05 DIIS
@DF-RKS iter 136:  -711.30956013379057    4.82850e-05   7.70238e-05 DIIS
@DF-RKS iter 137:  -711.30974563283962   -1.85499e-04   1.12672e-04 ADIIS/DIIS
@DF-RKS iter 138:  -711.30906719900713    6.78434e-04   1.71144e-05 DIIS
@DF-RKS iter 139:  -711.30908962230490   -2.24233e-05   1.59605e-05 DIIS
@DF-RKS iter 140:  -711.30917179637311   -8.21741e-05   2.74716e-05 DIIS
@DF-RKS iter 141:  -711.30930166250482   -1.29866e-04   3.24653e-05 DIIS
@DF-RKS iter 142:  -711.30920961969207    9.20428e-05   1.97523e-05 DIIS
@DF-RKS iter 143:  -711.30931716717760   -1.07547e-04   3.90285e-05 DIIS
@DF-RKS iter 144:  -711.30937532182406   -5.81546e-05   4.56380e-05 DIIS
@DF-RKS iter 145:  -711.30923076726310    1.44555e-04   2.54228e-05 DIIS
@DF-RKS iter 146:  -711.30920356692604    2.72003e-05   2.31369e-05 DIIS
@DF-RKS iter 147:  -711.30919313153822    1.04354e-05   2.27370e-05 DIIS
@DF-RKS iter 148:  -711.30914302435110    5.01072e-05   1.95090e-05 DIIS
@DF-RKS iter 149:  -711.30902885514286    1.14169e-04   2.32579e-05 DIIS
@DF-RKS iter 150:  -711.30910315208212   -7.42969e-05   1.93991e-05 DIIS
@DF-RKS iter 151:  -711.30915211706861   -4.89650e-05   2.10600e-05 DIIS
@DF-RKS iter 152:  -711.30921651453741   -6.43975e-05   2.75329e-05 DIIS
@DF-RKS iter 153:  -711.30924426673766   -2.77522e-05   3.13771e-05 DIIS
@DF-RKS iter 154:  -711.30925729776959   -1.30310e-05   3.28563e-05 DIIS
@DF-RKS iter 155:  -711.30916089364621    9.64041e-05   1.96884e-05 DIIS
@DF-RKS iter 156:  -711.30915188796678    9.00568e-06   1.80627e-05 DIIS
@DF-RKS iter 157:  -711.30914280739842    9.08057e-06   1.67150e-05 DIIS
@DF-RKS iter 158:  -711.30915252470515   -9.71731e-06   1.32045e-05 DIIS
@DF-RKS iter 159:  -711.30911290407357    3.96206e-05   1.15367e-05 DIIS
@DF-RKS iter 160:  -711.30882496276649    2.87941e-04   3.27651e-05 DIIS
@DF-RKS iter 161:  -711.30912452767836   -2.99565e-04   1.16209e-05 DIIS
@DF-RKS iter 162:  -711.30919198382696   -6.74561e-05   1.42904e-05 DIIS
@DF-RKS iter 163:  -711.30920282585123   -1.08420e-05   1.55416e-05 DIIS
@DF-RKS iter 164:  -711.30914077159264    6.20543e-05   1.20360e-05 DIIS
@DF-RKS iter 165:  -711.30909790972282    4.28619e-05   1.24881e-05 DIIS
@DF-RKS iter 166:  -711.30909869624122   -7.86518e-07   1.25000e-05 DIIS
@DF-RKS iter 167:  -711.30910356305685   -4.86682e-06   1.22118e-05 DIIS
@DF-RKS iter 168:  -711.30910096549269    2.59756e-06   1.25657e-05 DIIS
@DF-RKS iter 169:  -711.30908858766929    1.23778e-05   1.26272e-05 DIIS
@DF-RKS iter 170:  -711.30908806703849    5.20631e-07   1.25458e-05 DIIS
@DF-RKS iter 171:  -711.30914491807937   -5.68510e-05   1.62978e-05 DIIS
@DF-RKS iter 172:  -711.30913945296277    5.46512e-06   1.48732e-05 DIIS
@DF-RKS iter 173:  -711.30910934029623    3.01127e-05   1.30562e-05 DIIS
@DF-RKS iter 174:  -711.30958111639916   -4.71776e-04   6.81112e-05 DIIS
@DF-RKS iter 175:  -711.30943502743605    1.46089e-04   4.91090e-05 DIIS
@DF-RKS iter 176:  -711.30969647825873   -2.61451e-04   9.67041e-05 DIIS
@DF-RKS iter 177:  -711.30929683939360    3.99639e-04   3.76361e-05 DIIS
@DF-RKS iter 178:  -711.30928736209910    9.47729e-06   3.73593e-05 DIIS
@DF-RKS iter 179:  -711.30898527617069    3.02086e-04   2.55577e-05 DIIS
@DF-RKS iter 180:  -711.30904100473879   -5.57286e-05   2.25286e-05 DIIS
@DF-RKS iter 181:  -711.30912477551283   -8.37708e-05   1.56685e-05 DIIS
@DF-RKS iter 182:  -711.30913245099487   -7.67548e-06   1.41419e-05 DIIS
@DF-RKS iter 183:  -711.30913709202309   -4.64103e-06   1.34218e-05 DIIS
@DF-RKS iter 184:  -711.30912646532522    1.06267e-05   1.31589e-05 DIIS
@DF-RKS iter 185:  -711.30912636544451    9.98807e-08   1.31970e-05 DIIS
@DF-RKS iter 186:  -711.30916798128840   -4.16158e-05   1.57577e-05 DIIS
@DF-RKS iter 187:  -711.30917603622606   -8.05494e-06   1.58845e-05 DIIS
@DF-RKS iter 188:  -711.30915198604157    2.40502e-05   1.47399e-05 DIIS
@DF-RKS iter 189:  -711.30908368624557    6.82998e-05   1.41341e-05 DIIS
@DF-RKS iter 190:  -711.30899367899349    9.00073e-05   2.22578e-05 DIIS
@DF-RKS iter 191:  -711.30907800983300   -8.43308e-05   1.46571e-05 DIIS
@DF-RKS iter 192:  -711.30907773143156    2.78401e-07   1.58461e-05 DIIS
@DF-RKS iter 193:  -711.30907386159936    3.86983e-06   1.62631e-05 DIIS
@DF-RKS iter 194:  -711.30907361315576    2.48444e-07   1.38815e-05 DIIS
@DF-RKS iter 195:  -711.30910043233609   -2.68192e-05   1.19623e-05 DIIS
@DF-RKS iter 196:  -711.30912424381597   -2.38115e-05   1.18910e-05 DIIS
@DF-RKS iter 197:  -711.30912044788238    3.79593e-06   1.23728e-05 DIIS
@DF-RKS iter 198:  -711.30921481183066   -9.43639e-05   1.68003e-05 DIIS
@DF-RKS iter 199:  -711.30916844954595    4.63623e-05   1.32500e-05 DIIS
@DF-RKS iter 200:  -711.30911771392402    5.07356e-05   1.30487e-05 DIIS

PsiException: Could not converge SCF iterations in 200 iterations.

Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, 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 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, 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 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{139013584}
-------------------------------------
-------------------------------------
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 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, 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 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, 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 1.9.1 release

Git: Rev {} zzzzzzz


D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole

Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour

-----------------------------------------------------------------------


Psi4 started on: Saturday, 23 November 2024 06:16PM

Process ID: 42278
Host:       openff-qca-qm-arm-nagl2-small-cd66b5f68-mk8jb
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory:     4.0 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, 8, 1.0], [0, 9, 1.0], [0, 10, 1.0], [1, 2, 1.0], [2, 3, 1.0],
[2, 11, 1.0], [2, 12, 1.0], [3, 4, 1.0], [3, 13, 1.0], [3, 14, 1.0], [4, 5, 1.0],
[4, 6, 1.0], [4, 7, 1.0], [5, 15, 1.0], [5, 16, 1.0], [5, 17, 1.0], [6, 18, 1.0],
[6, 19, 1.0], [6, 20, 1.0], [7, 21, 1.0], [7, 22, 1.0], [7, 23, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-2.43513279, 2.39623289, 8.95922523, -1.17657585, 0.59169619, 7.41994085, -1.29219897,
1.2593875199999998, 4.82052487, 0.07399235, -0.72095452, 3.26688294, -3.379e-05, 1.374e-05,
-3.965e-05, -3.01585548, 1.2038647299999998, -0.8085885, 0.6039540799999998, -2.77561567,
-1.76880211, 2.33781917, 2.29270331, -0.68959304, -2.30827373, 1.8232486499999998,
10.939748949999998, -1.52660703, 4.23483648, 8.71913026, -4.4138541, 2.53148336,
8.386422899999998, -3.27666992, 1.42878216, 4.26452745, -0.36948223, 3.09622993, 4.59432338,
2.06832722, -0.82480724, 3.79784308, -0.7949236099999999, -2.58460744, 3.47546223,
-3.0035308, 1.62765455, -2.8186128299999997, -3.33150946, 2.90125037, 0.30356516,
-4.40714592, -0.24073761, -0.36497725, 0.54641262, -2.27508269, -3.7603448299999997,
-0.85710907, -4.143063, -1.30710449, 2.46190557, -3.46876013, -1.23301989, 2.24684721,
2.6955343, -2.70193836, 4.161960239999999, 1.5017574, -0.17511257, 1.9186955399999999,
3.96929423, 0.42075342],
'id': 123951278,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]',
'molecular_formula': 'C6H16OS',
'molecule_hash': '8dbf3294a7b1d0f18bd2d1220f788beaf53e866f'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'C6H16OS',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['C', 'O', 'C', 'C', 'S', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------

Scratch directory: /fscratch/tmp5kh1awc7_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=

Primary   basis highest AM E, G, H:  6, 6, 3
Auxiliary basis highest AM E, G, H:  7, 7, 4
Onebody   basis highest AM E, G, H:  -, -, -
Solid Harmonics ordering:            Gaussian

*** tstart() called on openff-qca-qm-arm-nagl2-small-cd66b5f68-mk8jb
*** at Sat Nov 23 18:16:58 2024

=> Loading Basis Set <=

Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3-4, 6-8 entry C          line    89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2           entry O          line   135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 5           entry S          line   355 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 9-24        entry H          line    11 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,   4096 MiB Core
---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Bohr), charge = 0, multiplicity = 1:

Center              X                  Y                   Z               Mass
------------   -----------------  -----------------  -----------------  -----------------
C           -2.435132790000     2.396232890000     8.959225230000    12.000000000000
O           -1.176575850000     0.591696190000     7.419940850000    15.994914619570
C           -1.292198970000     1.259387520000     4.820524870000    12.000000000000
C            0.073992350000    -0.720954520000     3.266882940000    12.000000000000
S           -0.000033790000     0.000013740000    -0.000039650000    31.972071174400
C           -3.015855480000     1.203864730000    -0.808588500000    12.000000000000
C            0.603954080000    -2.775615670000    -1.768802110000    12.000000000000
C            2.337819170000     2.292703310000    -0.689593040000    12.000000000000
H           -2.308273730000     1.823248650000    10.939748950000     1.007825032230
H           -1.526607030000     4.234836480000     8.719130260000     1.007825032230
H           -4.413854100000     2.531483360000     8.386422900000     1.007825032230
H           -3.276669920000     1.428782160000     4.264527450000     1.007825032230
H           -0.369482230000     3.096229930000     4.594323380000     1.007825032230
H            2.068327220000    -0.824807240000     3.797843080000     1.007825032230
H           -0.794923610000    -2.584607440000     3.475462230000     1.007825032230
H           -3.003530800000     1.627654550000    -2.818612830000     1.007825032230
H           -3.331509460000     2.901250370000     0.303565160000     1.007825032230
H           -4.407145920000    -0.240737610000    -0.364977250000     1.007825032230
H            0.546412620000    -2.275082690000    -3.760344830000     1.007825032230
H           -0.857109070000    -4.143063000000    -1.307104490000     1.007825032230
H            2.461905570000    -3.468760130000    -1.233019890000     1.007825032230
H            2.246847210000     2.695534300000    -2.701938360000     1.007825032230
H            4.161960240000     1.501757400000    -0.175112570000     1.007825032230
H            1.918695540000     3.969294230000     0.420753420000     1.007825032230

Running in c1 symmetry.

Rotational constants: A =      0.10698  B =      0.01895  C =      0.01881 [cm^-1]
Rotational constants: A =   3207.03755  B =    568.15298  C =    563.97778 [MHz]
Nuclear repulsion =  519.901493683675085

Charge       = 0
Multiplicity = 1
Electrons    = 76
Nalpha       = 38
Nbeta        = 38

==> 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: 82
Number of basis functions: 148
Number of Cartesian functions: 156
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           =         503783
Total Blocks           =           3653
Max Points             =            256
Max Functions          =            143
Weights Tolerance      =       1.00E-15

=> Loading Basis Set <=

Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3-4, 6-8 entry C          line   192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2           entry O          line   312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 5           entry S          line   897 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 9-24        entry H          line    12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs

==> Integral Setup <==

DFHelper Memory: AOs need 0.157 GiB; user supplied 1.410 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]:              1443
Algorithm:                 Core
Schwarz Cutoff:           1E-12
Mask sparsity (%):       5.4785
Fitting Condition:        1E-10

=> Auxiliary Basis Set <=

Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 309
Number of basis functions: 943
Number of Cartesian functions: 1102
Spherical Harmonics?: true
Max angular momentum: 4

Cached 100.0% of DFT collocation blocks in 1.590 [GiB].

Minimum eigenvalue in the overlap matrix is 3.6903596505E-03.
Reciprocal condition number of the overlap matrix is 5.9346886630E-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        148     148
-------------------------
Total     148     148
-------------------------

==> Iterations <==

Total Energy        Delta E     RMS |[F,P]|

@DF-RKS iter SAD:  -711.21528251661857   -7.11215e+02   0.00000e+00
@DF-RKS iter   1:  -710.32902658242449    8.86256e-01   8.76716e-03 DIIS/ADIIS
@DF-RKS iter   2:  -709.25966053065406    1.06937e+00   1.28964e-02 DIIS/ADIIS
@DF-RKS iter   3:  -711.18838832597396   -1.92873e+00   3.14811e-03 DIIS/ADIIS
@DF-RKS iter   4:  -711.27881700600426   -9.04287e-02   1.56130e-03 DIIS/ADIIS
@DF-RKS iter   5:  -711.30182521622737   -2.30082e-02   7.29044e-04 DIIS/ADIIS
@DF-RKS iter   6:  -711.30765205157945   -5.82684e-03   2.37082e-04 DIIS/ADIIS
@DF-RKS iter   7:  -711.30830923143867   -6.57180e-04   1.14524e-04 DIIS/ADIIS
@DF-RKS iter   8:  -711.30859818197359   -2.88951e-04   8.84527e-05 DIIS
@DF-RKS iter   9:  -711.30882309577953   -2.24914e-04   6.49692e-05 DIIS
@DF-RKS iter  10:  -711.30902764496955   -2.04549e-04   6.36807e-05 DIIS
@DF-RKS iter  11:  -711.30857696306714    4.50682e-04   6.02126e-05 DIIS
@DF-RKS iter  12:  -711.30838411940783    1.92844e-04   5.44448e-05 DIIS
@DF-RKS iter  13:  -711.30832436331150    5.97561e-05   5.05373e-05 DIIS
@DF-RKS iter  14:  -711.30831604136279    8.32195e-06   3.59757e-05 DIIS
@DF-RKS iter  15:  -711.30831685714929   -8.15787e-07   1.95713e-05 DIIS
@DF-RKS iter  16:  -711.30825719765164    5.96595e-05   2.33800e-05 DIIS
@DF-RKS iter  17:  -711.30824367308594    1.35246e-05   1.99958e-05 DIIS
@DF-RKS iter  18:  -711.30819569086657    4.79822e-05   2.71413e-05 DIIS
@DF-RKS iter  19:  -711.30827240321059   -7.67123e-05   1.56732e-05 DIIS
@DF-RKS iter  20:  -711.30829329060646   -2.08874e-05   1.89350e-05 DIIS
@DF-RKS iter  21:  -711.30833083043365   -3.75398e-05   1.52495e-05 DIIS
@DF-RKS iter  22:  -711.30837261336069   -4.17829e-05   1.50613e-05 DIIS
@DF-RKS iter  23:  -711.30828496381025    8.76496e-05   1.21905e-05 DIIS
@DF-RKS iter  24:  -711.30818766422749    9.72996e-05   1.99838e-05 DIIS
@DF-RKS iter  25:  -711.30819086785436   -3.20363e-06   1.89885e-05 DIIS
@DF-RKS iter  26:  -711.30823426224174   -4.33944e-05   1.53896e-05 DIIS
@DF-RKS iter  27:  -711.30832236367553   -8.81014e-05   1.33159e-05 DIIS
@DF-RKS iter  28:  -711.30828082055166    4.15431e-05   1.31698e-05 DIIS
@DF-RKS iter  29:  -711.30826002302956    2.07975e-05   1.38842e-05 DIIS
@DF-RKS iter  30:  -711.30821079181942    4.92312e-05   1.69378e-05 DIIS
@DF-RKS iter  31:  -711.30832165607910   -1.10864e-04   1.33963e-05 DIIS
@DF-RKS iter  32:  -711.30835465921848   -3.30031e-05   1.61283e-05 DIIS
@DF-RKS iter  33:  -711.30834688822029    7.77100e-06   1.61889e-05 DIIS
@DF-RKS iter  34:  -711.30836605829074   -1.91701e-05   1.84274e-05 DIIS
@DF-RKS iter  35:  -711.30829643002187    6.96283e-05   1.42920e-05 DIIS
@DF-RKS iter  36:  -711.30825311978322    4.33102e-05   1.65722e-05 DIIS
@DF-RKS iter  37:  -711.30831219034189   -5.90706e-05   1.52604e-05 DIIS
@DF-RKS iter  38:  -711.30832296957919   -1.07792e-05   1.52573e-05 DIIS
@DF-RKS iter  39:  -711.30837556013012   -5.25906e-05   1.94591e-05 DIIS
@DF-RKS iter  40:  -711.30824900177629    1.26558e-04   1.83984e-05 DIIS
@DF-RKS iter  41:  -711.30817737653194    7.16252e-05   2.22501e-05 DIIS
@DF-RKS iter  42:  -711.30815401195673    2.33646e-05   2.46005e-05 DIIS
@DF-RKS iter  43:  -711.30818374936393   -2.97374e-05   2.13896e-05 DIIS
@DF-RKS iter  44:  -711.30821213014622   -2.83808e-05   1.93687e-05 DIIS
@DF-RKS iter  45:  -711.30827773694307   -6.56068e-05   1.42980e-05 DIIS
@DF-RKS iter  46:  -711.30833766472483   -5.99278e-05   1.43238e-05 DIIS
@DF-RKS iter  47:  -711.30834417675237   -6.51203e-06   1.45870e-05 DIIS
@DF-RKS iter  48:  -711.30836899248106   -2.48157e-05   1.59250e-05 DIIS
@DF-RKS iter  49:  -711.30839964527706   -3.06528e-05   1.83373e-05 DIIS
@DF-RKS iter  50:  -711.30845883116979   -5.91859e-05   2.55991e-05 DIIS
@DF-RKS iter  51:  -711.30846804216060   -9.21099e-06   2.60167e-05 DIIS
@DF-RKS iter  52:  -711.30845516583702    1.28763e-05   2.51838e-05 DIIS
@DF-RKS iter  53:  -711.30844379833468    1.13675e-05   2.28982e-05 DIIS
@DF-RKS iter  54:  -711.30827093742482    1.72861e-04   1.12025e-05 DIIS
@DF-RKS iter  55:  -711.30816106321709    1.09874e-04   1.94097e-05 DIIS
@DF-RKS iter  56:  -711.30829502758490   -1.33964e-04   1.12862e-05 DIIS
@DF-RKS iter  57:  -711.30850304165813   -2.08014e-04   2.72230e-05 DIIS
@DF-RKS iter  58:  -711.30846174220574    4.12995e-05   2.22789e-05 DIIS
@DF-RKS iter  59:  -711.30867576391086   -2.14022e-04   5.33757e-05 DIIS
@DF-RKS iter  60:  -711.30859407574951    8.16882e-05   4.02150e-05 DIIS
@DF-RKS iter  61:  -711.30854358220950    5.04935e-05   3.80793e-05 DIIS
@DF-RKS iter  62:  -711.30837299610744    1.70586e-04   2.19391e-05 DIIS
@DF-RKS iter  63:  -711.30833159096380    4.14051e-05   2.13579e-05 DIIS
@DF-RKS iter  64:  -711.30826773744286    6.38535e-05   2.00268e-05 DIIS
@DF-RKS iter  65:  -711.30823835808496    2.93794e-05   2.51173e-05 DIIS
@DF-RKS iter  66:  -711.30819279586274    4.55622e-05   3.05767e-05 DIIS
@DF-RKS iter  67:  -711.30826418669005   -7.13908e-05   1.99750e-05 DIIS
@DF-RKS iter  68:  -711.30825184355865    1.23431e-05   2.02459e-05 DIIS
@DF-RKS iter  69:  -711.30826524187682   -1.33983e-05   1.95039e-05 DIIS
@DF-RKS iter  70:  -711.30831940592145   -5.41640e-05   1.79696e-05 DIIS
@DF-RKS iter  71:  -711.30833155822074   -1.21523e-05   2.05045e-05 DIIS
@DF-RKS iter  72:  -711.30831716726823    1.43910e-05   1.21092e-05 DIIS
@DF-RKS iter  73:  -711.30835397260614   -3.68053e-05   1.16877e-05 DIIS
@DF-RKS iter  74:  -711.30838865256476   -3.46800e-05   1.33568e-05 DIIS
@DF-RKS iter  75:  -711.30834499946934    4.36531e-05   1.54882e-05 DIIS
@DF-RKS iter  76:  -711.30825587334925    8.91261e-05   2.01052e-05 DIIS
@DF-RKS iter  77:  -711.30825671996877   -8.46620e-07   2.04797e-05 DIIS
@DF-RKS iter  78:  -711.30826287381910   -6.15385e-06   1.98799e-05 DIIS
@DF-RKS iter  79:  -711.30816132005270    1.01554e-04   2.76572e-05 DIIS
@DF-RKS iter  80:  -711.30817478615415   -1.34661e-05   2.70025e-05 DIIS
@DF-RKS iter  81:  -711.30827493386244   -1.00148e-04   1.94187e-05 DIIS
@DF-RKS iter  82:  -711.30829658933885   -2.16555e-05   1.84229e-05 DIIS
@DF-RKS iter  83:  -711.30832729520182   -3.07059e-05   1.82762e-05 DIIS
@DF-RKS iter  84:  -711.30878279115518   -4.55496e-04   7.33824e-05 DIIS
@DF-RKS iter  85:  -711.30842652145918    3.56270e-04   2.94928e-05 DIIS
@DF-RKS iter  86:  -711.30845685714735   -3.03357e-05   3.52230e-05 DIIS
@DF-RKS iter  87:  -711.30842763919634    2.92180e-05   2.73894e-05 DIIS
@DF-RKS iter  88:  -711.30841999168979    7.64751e-06   2.55808e-05 DIIS
@DF-RKS iter  89:  -711.30830296121064    1.17030e-04   1.73852e-05 DIIS
@DF-RKS iter  90:  -711.30820139560603    1.01566e-04   2.26280e-05 DIIS
@DF-RKS iter  91:  -711.30817479826953    2.65973e-05   2.40145e-05 DIIS
@DF-RKS iter  92:  -711.30815354356275    2.12547e-05   2.51397e-05 DIIS
@DF-RKS iter  93:  -711.30842050393051   -2.66960e-04   3.00348e-05 DIIS
@DF-RKS iter  94:  -711.30838717194126    3.33320e-05   2.22277e-05 DIIS
@DF-RKS iter  95:  -711.30836446298542    2.27090e-05   2.18917e-05 DIIS
@DF-RKS iter  96:  -711.30837103916519   -6.57618e-06   2.28086e-05 DIIS
@DF-RKS iter  97:  -711.30823128339614    1.39756e-04   2.26412e-05 DIIS
@DF-RKS iter  98:  -711.30827035995651   -3.90766e-05   2.08128e-05 DIIS
@DF-RKS iter  99:  -711.30820687912467    6.34808e-05   2.67218e-05 DIIS
@DF-RKS iter 100:  -711.30830242962566   -9.55505e-05   2.20951e-05 DIIS
@DF-RKS iter 101:  -711.30822742617204    7.50035e-05   2.26648e-05 DIIS
@DF-RKS iter 102:  -711.30823053874440   -3.11257e-06   1.83566e-05 DIIS
@DF-RKS iter 103:  -711.30824127820108   -1.07395e-05   1.54977e-05 DIIS
@DF-RKS iter 104:  -711.30822732497415    1.39532e-05   1.70200e-05 DIIS
@DF-RKS iter 105:  -711.30819448293073    3.28420e-05   1.92301e-05 DIIS
@DF-RKS iter 106:  -711.30822490367802   -3.04207e-05   1.72502e-05 DIIS
@DF-RKS iter 107:  -711.30849730247996   -2.72399e-04   3.47457e-05 DIIS
@DF-RKS iter 108:  -711.30838057161418    1.16731e-04   1.91359e-05 DIIS
@DF-RKS iter 109:  -711.30851057550660   -1.30004e-04   3.54197e-05 DIIS
@DF-RKS iter 110:  -711.30849843114572    1.21444e-05   3.47091e-05 DIIS
@DF-RKS iter 111:  -711.30851739319087   -1.89620e-05   4.43559e-05 DIIS
@DF-RKS iter 112:  -711.30845751768572    5.98755e-05   3.50266e-05 DIIS
@DF-RKS iter 113:  -711.30843307518319    2.44425e-05   3.29924e-05 DIIS
@DF-RKS iter 114:  -711.30840730990064    2.57653e-05   3.05007e-05 DIIS
@DF-RKS iter 115:  -711.30840811724181   -8.07341e-07   3.15812e-05 DIIS
@DF-RKS iter 116:  -711.30813928757345    2.68830e-04   4.17453e-05 DIIS
@DF-RKS iter 117:  -711.30840617130605   -2.66884e-04   3.50030e-05 DIIS
@DF-RKS iter 118:  -711.30836153475752    4.46365e-05   3.14730e-05 DIIS
@DF-RKS iter 119:  -711.30841732239594   -5.57876e-05   3.45185e-05 DIIS
@DF-RKS iter 120:  -711.30842565602211   -8.33363e-06   3.41679e-05 DIIS
@DF-RKS iter 121:  -711.30840850250581    1.71535e-05   3.17413e-05 DIIS
@DF-RKS iter 122:  -711.30835530392130    5.31986e-05   2.70692e-05 DIIS
@DF-RKS iter 123:  -711.30832389623436    3.14077e-05   2.52093e-05 DIIS
@DF-RKS iter 124:  -711.30833071284417   -6.81661e-06   2.47811e-05 DIIS
@DF-RKS iter 125:  -711.30834607113172   -1.53583e-05   2.53822e-05 DIIS
@DF-RKS iter 126:  -711.30834506991732    1.00121e-06   2.37497e-05 DIIS
@DF-RKS iter 127:  -711.30815548491648    1.89585e-04   2.99134e-05 DIIS
@DF-RKS iter 128:  -711.30824838032493   -9.28954e-05   2.27307e-05 DIIS
@DF-RKS iter 129:  -711.30848300612001   -2.34626e-04   3.90349e-05 DIIS
@DF-RKS iter 130:  -711.30842640305991    5.66031e-05   3.04532e-05 DIIS
@DF-RKS iter 131:  -711.30839555908665    3.08440e-05   2.81589e-05 DIIS
@DF-RKS iter 132:  -711.30838263754310    1.29215e-05   2.73244e-05 DIIS
@DF-RKS iter 133:  -711.30837568829168    6.94925e-06   2.65969e-05 DIIS
@DF-RKS iter 134:  -711.30837299959171    2.68870e-06   2.72974e-05 DIIS
@DF-RKS iter 135:  -711.30836994848949    3.05110e-06   2.72197e-05 DIIS
@DF-RKS iter 136:  -711.30838835308157   -1.84046e-05   2.84273e-05 DIIS
@DF-RKS iter 137:  -711.30801961768293    3.68735e-04   4.08398e-05 DIIS
@DF-RKS iter 138:  -711.30807989991911   -6.02822e-05   3.57824e-05 DIIS
@DF-RKS iter 139:  -711.30833884874039   -2.58949e-04   2.53295e-05 DIIS
@DF-RKS iter 140:  -711.30841119602292   -7.23473e-05   2.58951e-05 DIIS
@DF-RKS iter 141:  -711.30833848499788    7.27110e-05   2.34664e-05 DIIS
@DF-RKS iter 142:  -711.30830056651212    3.79185e-05   2.00610e-05 DIIS
@DF-RKS iter 143:  -711.30821586889647    8.46976e-05   2.32534e-05 DIIS
@DF-RKS iter 144:  -711.30788578065210    3.30088e-04   5.69973e-05 DIIS
@DF-RKS iter 145:  -711.30795076472589   -6.49841e-05   4.95169e-05 DIIS
@DF-RKS iter 146:  -711.30786643029421    8.43344e-05   5.41450e-05 DIIS
@D
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.1

@openff-dangerbot
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Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type optimization
UTC Datetime 2024-11-25 12:09 UTC

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

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 122873 972 7331 9 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
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 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138942976, 138930701}
-------------------------------------
-------------------------------------
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 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, 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 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, 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 1.9.1 release

Git: Rev {} zzzzzzz


D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole

Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour

-----------------------------------------------------------------------


Psi4 started on: Sunday, 24 November 2024 12:55PM

Process ID: 2777
Host:       openff-qca-qm-arm-nagl2-small-cd66b5f68-kbxt9
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory:     4.0 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, 8, 1.0], [0, 9, 1.0], [0, 10, 1.0], [1, 2, 1.0], [2, 3, 1.0],
[2, 11, 1.0], [2, 12, 1.0], [3, 4, 1.0], [3, 13, 1.0], [3, 14, 1.0], [4, 5, 1.0],
[4, 6, 1.0], [4, 7, 1.0], [5, 15, 1.0], [5, 16, 1.0], [5, 17, 1.0], [6, 18, 1.0],
[6, 19, 1.0], [6, 20, 1.0], [7, 21, 1.0], [7, 22, 1.0], [7, 23, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-4.47816186, -3.5759668399999995, 7.687529919999999, -2.21793028, -2.45239973, 6.77174374,
-2.37748094, -1.91311734, 4.144985029999999, 0.07399235, -0.72095452, 3.26688294, -3.379e-05,
1.374e-05, -3.965e-05, -3.01585548, 1.2038647299999998, -0.8085885, 0.6039540799999998,
-2.77561567, -1.76880211, 2.33781917, 2.29270331, -0.68959304, -4.28781391,
-3.9633591899999994, 9.70757282, -6.04830817, -2.26930151, 7.38620803, -4.841817659999999,
-5.32986916, 6.66121989, -2.7783649, -3.6685733699999994, 3.12831465, -3.94615691,
-0.5959553099999999, 3.8605500500000005, 0.41818646, 1.06273846, 4.25179142, 1.68133911,
-1.98883967, 3.55083043, -3.0035308, 1.62765455, -2.8186128299999997, -3.33150946,
2.90125037, 0.30356516, -4.40714592, -0.24073761, -0.36497725, 0.54641262, -2.27508269,
-3.7603448299999997, -0.85710907, -4.143063, -1.30710449, 2.46190557, -3.46876013,
-1.23301989, 2.24684721, 2.6955343, -2.70193836, 4.161960239999999, 1.5017574, -0.17511257,
1.9186955399999999, 3.96929423, 0.42075342],
'id': 123951250,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]',
'molecular_formula': 'C6H16OS',
'molecule_hash': '8af16d6249650fb12ef52a88f9aab707f7ce1e47'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'C6H16OS',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['C', 'O', 'C', 'C', 'S', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------

Scratch directory: /fscratch/tmpx4pwj8nj_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=

Primary   basis highest AM E, G, H:  6, 6, 3
Auxiliary basis highest AM E, G, H:  7, 7, 4
Onebody   basis highest AM E, G, H:  -, -, -
Solid Harmonics ordering:            Gaussian

*** tstart() called on openff-qca-qm-arm-nagl2-small-cd66b5f68-kbxt9
*** at Sun Nov 24 12:55:13 2024

=> Loading Basis Set <=

Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3-4, 6-8 entry C          line    89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2           entry O          line   135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 5           entry S          line   355 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 9-24        entry H          line    11 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,   4096 MiB Core
---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Bohr), charge = 0, multiplicity = 1:

Center              X                  Y                   Z               Mass
------------   -----------------  -----------------  -----------------  -----------------
C           -4.478161860000    -3.575966840000     7.687529920000    12.000000000000
O           -2.217930280000    -2.452399730000     6.771743740000    15.994914619570
C           -2.377480940000    -1.913117340000     4.144985030000    12.000000000000
C            0.073992350000    -0.720954520000     3.266882940000    12.000000000000
S           -0.000033790000     0.000013740000    -0.000039650000    31.972071174400
C           -3.015855480000     1.203864730000    -0.808588500000    12.000000000000
C            0.603954080000    -2.775615670000    -1.768802110000    12.000000000000
C            2.337819170000     2.292703310000    -0.689593040000    12.000000000000
H           -4.287813910000    -3.963359190000     9.707572820000     1.007825032230
H           -6.048308170000    -2.269301510000     7.386208030000     1.007825032230
H           -4.841817660000    -5.329869160000     6.661219890000     1.007825032230
H           -2.778364900000    -3.668573370000     3.128314650000     1.007825032230
H           -3.946156910000    -0.595955310000     3.860550050000     1.007825032230
H            0.418186460000     1.062738460000     4.251791420000     1.007825032230
H            1.681339110000    -1.988839670000     3.550830430000     1.007825032230
H           -3.003530800000     1.627654550000    -2.818612830000     1.007825032230
H           -3.331509460000     2.901250370000     0.303565160000     1.007825032230
H           -4.407145920000    -0.240737610000    -0.364977250000     1.007825032230
H            0.546412620000    -2.275082690000    -3.760344830000     1.007825032230
H           -0.857109070000    -4.143063000000    -1.307104490000     1.007825032230
H            2.461905570000    -3.468760130000    -1.233019890000     1.007825032230
H            2.246847210000     2.695534300000    -2.701938360000     1.007825032230
H            4.161960240000     1.501757400000    -0.175112570000     1.007825032230
H            1.918695540000     3.969294230000     0.420753420000     1.007825032230

Running in c1 symmetry.

Rotational constants: A =      0.10698  B =      0.01895  C =      0.01881 [cm^-1]
Rotational constants: A =   3207.04164  B =    568.15285  C =    563.97701 [MHz]
Nuclear repulsion =  519.899345038621732

Charge       = 0
Multiplicity = 1
Electrons    = 76
Nalpha       = 38
Nbeta        = 38

==> 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: 82
Number of basis functions: 148
Number of Cartesian functions: 156
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           =         503804
Total Blocks           =           3657
Max Points             =            256
Max Functions          =            144
Weights Tolerance      =       1.00E-15

=> Loading Basis Set <=

Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3-4, 6-8 entry C          line   192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2           entry O          line   312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 5           entry S          line   897 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 9-24        entry H          line    12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs

==> Integral Setup <==

DFHelper Memory: AOs need 0.157 GiB; user supplied 1.416 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]:              1450
Algorithm:                 Core
Schwarz Cutoff:           1E-12
Mask sparsity (%):       5.2593
Fitting Condition:        1E-10

=> Auxiliary Basis Set <=

Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 309
Number of basis functions: 943
Number of Cartesian functions: 1102
Spherical Harmonics?: true
Max angular momentum: 4

Cached 100.0% of DFT collocation blocks in 1.584 [GiB].

Minimum eigenvalue in the overlap matrix is 3.6551547029E-03.
Reciprocal condition number of the overlap matrix is 5.8777657121E-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        148     148
-------------------------
Total     148     148
-------------------------

==> Iterations <==

Total Energy        Delta E     RMS |[F,P]|

@DF-RKS iter SAD:  -711.21491374153925   -7.11215e+02   0.00000e+00
@DF-RKS iter   1:  -710.32900871921254    8.85905e-01   8.76734e-03 DIIS/ADIIS
@DF-RKS iter   2:  -709.26101734940687    1.06799e+00   1.28920e-02 DIIS/ADIIS
@DF-RKS iter   3:  -711.18843507824056   -1.92742e+00   3.14719e-03 DIIS/ADIIS
@DF-RKS iter   4:  -711.27874427875531   -9.03092e-02   1.56486e-03 DIIS/ADIIS
@DF-RKS iter   5:  -711.30188788291844   -2.31436e-02   7.29771e-04 DIIS/ADIIS
@DF-RKS iter   6:  -711.30771548519419   -5.82760e-03   2.37897e-04 DIIS/ADIIS
@DF-RKS iter   7:  -711.30837235821787   -6.56873e-04   1.15634e-04 DIIS/ADIIS
@DF-RKS iter   8:  -711.30865731267556   -2.84954e-04   8.82247e-05 DIIS
@DF-RKS iter   9:  -711.30887438660022   -2.17074e-04   6.45935e-05 DIIS
@DF-RKS iter  10:  -711.30908628020700   -2.11894e-04   6.27744e-05 DIIS
@DF-RKS iter  11:  -711.30866614630690    4.20134e-04   6.03258e-05 DIIS
@DF-RKS iter  12:  -711.30846206113733    2.04085e-04   5.46452e-05 DIIS
@DF-RKS iter  13:  -711.30840212924386    5.99319e-05   5.12811e-05 DIIS
@DF-RKS iter  14:  -711.30839543086813    6.69838e-06   3.79748e-05 DIIS
@DF-RKS iter  15:  -711.30839917902040   -3.74815e-06   2.05153e-05 DIIS
@DF-RKS iter  16:  -711.30833651417106    6.26648e-05   2.36831e-05 DIIS
@DF-RKS iter  17:  -711.30831996459563    1.65496e-05   2.06581e-05 DIIS
@DF-RKS iter  18:  -711.30826310108444    5.68635e-05   2.90231e-05 DIIS
@DF-RKS iter  19:  -711.30834833340327   -8.52323e-05   1.64274e-05 DIIS
@DF-RKS iter  20:  -711.30836745309989   -1.91197e-05   1.95528e-05 DIIS
@DF-RKS iter  21:  -711.30840631085459   -3.88578e-05   1.55168e-05 DIIS
@DF-RKS iter  22:  -711.30844878612731   -4.24753e-05   1.53730e-05 DIIS
@DF-RKS iter  23:  -711.30833598231561    1.12804e-04   1.39403e-05 DIIS
@DF-RKS iter  24:  -711.30822753202608    1.08450e-04   2.39754e-05 DIIS
@DF-RKS iter  25:  -711.30830983823353   -8.23062e-05   1.62100e-05 DIIS
@DF-RKS iter  26:  -711.30836425894154   -5.44207e-05   1.36140e-05 DIIS
@DF-RKS iter  27:  -711.30844984226110   -8.55833e-05   1.62636e-05 DIIS
@DF-RKS iter  28:  -711.30838216933785    6.76729e-05   1.42723e-05 DIIS
@DF-RKS iter  29:  -711.30834243700042    3.97323e-05   1.55832e-05 DIIS
@DF-RKS iter  30:  -711.30827148646847    7.09505e-05   2.11003e-05 DIIS
@DF-RKS iter  31:  -711.30839435605094   -1.22870e-04   1.41667e-05 DIIS
@DF-RKS iter  32:  -711.30828338354956    1.10973e-04   2.02838e-05 DIIS
@DF-RKS iter  33:  -711.30838315112283   -9.97676e-05   1.55690e-05 DIIS
@DF-RKS iter  34:  -711.30835872748912    2.44236e-05   1.55038e-05 DIIS
@DF-RKS iter  35:  -711.30840649360073   -4.77661e-05   1.53514e-05 DIIS
@DF-RKS iter  36:  -711.30830454740021    1.01946e-04   1.86652e-05 DIIS
@DF-RKS iter  37:  -711.30836821026560   -6.36629e-05   1.54845e-05 DIIS
@DF-RKS iter  38:  -711.30871766893949   -3.49459e-04   4.93502e-05 DIIS
@DF-RKS iter  39:  -711.30863034928461    8.73197e-05   3.81021e-05 DIIS
@DF-RKS iter  40:  -711.30848887842797    1.41471e-04   2.02273e-05 DIIS
@DF-RKS iter  41:  -711.30867408714892   -1.85209e-04   4.17776e-05 DIIS
@DF-RKS iter  42:  -711.30882795071534   -1.53864e-04   7.09233e-05 DIIS
@DF-RKS iter  43:  -711.30822742586201    6.00525e-04   2.42106e-05 DIIS
@DF-RKS iter  44:  -711.30820670585740    2.07200e-05   2.56444e-05 DIIS
@DF-RKS iter  45:  -711.30822917040371   -2.24645e-05   2.28540e-05 DIIS
@DF-RKS iter  46:  -711.30826107046494   -3.19001e-05   2.19313e-05 DIIS
@DF-RKS iter  47:  -711.30832655796496   -6.54875e-05   1.56662e-05 DIIS
@DF-RKS iter  48:  -711.30834458991114   -1.80319e-05   1.55946e-05 DIIS
@DF-RKS iter  49:  -711.30831888530156    2.57046e-05   1.72376e-05 DIIS
@DF-RKS iter  50:  -711.30821663145878    1.02254e-04   2.55632e-05 DIIS
@DF-RKS iter  51:  -711.30820089389886    1.57376e-05   2.75629e-05 DIIS
@DF-RKS iter  52:  -711.30845515061174   -2.54257e-04   1.70524e-05 DIIS
@DF-RKS iter  53:  -711.30848213487934   -2.69843e-05   1.81787e-05 DIIS
@DF-RKS iter  54:  -711.30851425986384   -3.21250e-05   2.00658e-05 DIIS
@DF-RKS iter  55:  -711.30843260549477    8.16544e-05   1.67429e-05 DIIS
@DF-RKS iter  56:  -711.30836046863271    7.21369e-05   1.98112e-05 DIIS
@DF-RKS iter  57:  -711.30836211997314   -1.65134e-06   2.00413e-05 DIIS
@DF-RKS iter  58:  -711.30836973796102   -7.61799e-06   1.97516e-05 DIIS
@DF-RKS iter  59:  -711.30837158415125   -1.84619e-06   1.98448e-05 DIIS
@DF-RKS iter  60:  -711.30837138117272    2.02979e-07   2.19408e-05 DIIS
@DF-RKS iter  61:  -711.30841305708100   -4.16759e-05   2.29542e-05 DIIS
@DF-RKS iter  62:  -711.30839071764854    2.23394e-05   2.40142e-05 DIIS
@DF-RKS iter  63:  -711.30824654818787    1.44169e-04   3.55391e-05 DIIS
@DF-RKS iter  64:  -711.30793069081665    3.15857e-04   5.88309e-05 DIIS
@DF-RKS iter  65:  -711.30826701616331   -3.36325e-04   1.88920e-05 DIIS
@DF-RKS iter  66:  -711.30819343746077    7.35787e-05   2.52208e-05 DIIS
@DF-RKS iter  67:  -711.30820915477966   -1.57173e-05   2.40095e-05 DIIS
@DF-RKS iter  68:  -711.30826166250154   -5.25077e-05   1.98506e-05 DIIS
@DF-RKS iter  69:  -711.30830436087365   -4.26984e-05   1.59152e-05 DIIS
@DF-RKS iter  70:  -711.30835557594958   -5.12151e-05   1.46333e-05 DIIS
@DF-RKS iter  71:  -711.30851925711670   -1.63681e-04   2.84153e-05 DIIS
@DF-RKS iter  72:  -711.30847552087960    4.37362e-05   2.55975e-05 DIIS
@DF-RKS iter  73:  -711.30850354375707   -2.80229e-05   2.89428e-05 DIIS
@DF-RKS iter  74:  -711.30832307540709    1.80468e-04   1.96081e-05 DIIS
@DF-RKS iter  75:  -711.30832190894296    1.16646e-06   2.03959e-05 DIIS
@DF-RKS iter  76:  -711.30836155865836   -3.96497e-05   2.00300e-05 DIIS
@DF-RKS iter  77:  -711.30840293634913   -4.13777e-05   2.46834e-05 DIIS
@DF-RKS iter  78:  -711.30842503018016   -2.20938e-05   2.66540e-05 DIIS
@DF-RKS iter  79:  -711.30841166590187    1.33643e-05   2.57343e-05 DIIS
@DF-RKS iter  80:  -711.30840703974332    4.62616e-06   2.50807e-05 DIIS
@DF-RKS iter  81:  -711.30833753494551    6.95048e-05   2.47081e-05 DIIS
@DF-RKS iter  82:  -711.30820544032326    1.32095e-04   3.37200e-05 DIIS
@DF-RKS iter  83:  -711.30823292914977   -2.74888e-05   3.12551e-05 DIIS
@DF-RKS iter  84:  -711.30835485763112   -1.21928e-04   1.84823e-05 DIIS
@DF-RKS iter  85:  -711.30839337823988   -3.85206e-05   1.54978e-05 DIIS
@DF-RKS iter  86:  -711.30844885048157   -5.54722e-05   1.58870e-05 DIIS
@DF-RKS iter  87:  -711.30852618613255   -7.73357e-05   2.17164e-05 DIIS
@DF-RKS iter  88:  -711.30838600013669    1.40186e-04   2.00370e-05 DIIS
@DF-RKS iter  89:  -711.30835212141551    3.38787e-05   2.10592e-05 DIIS
@DF-RKS iter  90:  -711.30832143265388    3.06888e-05   2.29923e-05 DIIS
@DF-RKS iter  91:  -711.30828992113300    3.15115e-05   2.47585e-05 DIIS
@DF-RKS iter  92:  -711.30832807821707   -3.81571e-05   2.49319e-05 DIIS
@DF-RKS iter  93:  -711.30840127616921   -7.31980e-05   2.31900e-05 DIIS
@DF-RKS iter  94:  -711.30841083223800   -9.55607e-06   2.33963e-05 DIIS
@DF-RKS iter  95:  -711.30841558761153   -4.75537e-06   2.37153e-05 DIIS
@DF-RKS iter  96:  -711.30840602956516    9.55805e-06   2.35203e-05 DIIS
@DF-RKS iter  97:  -711.30881551310392   -4.09484e-04   6.83878e-05 DIIS
@DF-RKS iter  98:  -711.30868573949192    1.29774e-04   6.16073e-05 DIIS
@DF-RKS iter  99:  -711.30865713801461    2.86015e-05   5.58573e-05 DIIS
@DF-RKS iter 100:  -711.30867162826041   -1.44902e-05   5.85878e-05 DIIS
@DF-RKS iter 101:  -711.30860617723943    6.54510e-05   4.60769e-05 DIIS
@DF-RKS iter 102:  -711.30868657255496   -8.03953e-05   6.45494e-05 DIIS
@DF-RKS iter 103:  -711.30831991998002    3.66653e-04   2.90605e-05 DIIS
@DF-RKS iter 104:  -711.30806258256086    2.57337e-04   4.71091e-05 DIIS
@DF-RKS iter 105:  -711.30837258650558   -3.10004e-04   2.00583e-05 DIIS
@DF-RKS iter 106:  -711.30837033591786    2.25059e-06   1.71217e-05 DIIS
@DF-RKS iter 107:  -711.30841586609370   -4.55302e-05   1.72293e-05 DIIS
@DF-RKS iter 108:  -711.30837816332291    3.77028e-05   1.71455e-05 DIIS
@DF-RKS iter 109:  -711.30835184976377    2.63136e-05   1.75462e-05 DIIS
@DF-RKS iter 110:  -711.30834374080030    8.10896e-06   1.81912e-05 DIIS
@DF-RKS iter 111:  -711.30835525149234   -1.15107e-05   1.80025e-05 DIIS
@DF-RKS iter 112:  -711.30835790660910   -2.65512e-06   1.57055e-05 DIIS
@DF-RKS iter 113:  -711.30827743751661    8.04691e-05   1.77739e-05 DIIS
@DF-RKS iter 114:  -711.30826708589666    1.03516e-05   1.89113e-05 DIIS
@DF-RKS iter 115:  -711.30830481462419   -3.77287e-05   1.72546e-05 DIIS
@DF-RKS iter 116:  -711.30840336847848   -9.85539e-05   1.39655e-05 DIIS
@DF-RKS iter 117:  -711.30844458743115   -4.12190e-05   1.61905e-05 DIIS
@DF-RKS iter 118:  -711.30840679559151    3.77918e-05   1.41157e-05 DIIS
@DF-RKS iter 119:  -711.30837825649166    2.85391e-05   1.46841e-05 DIIS
@DF-RKS iter 120:  -711.30841673940574   -3.84829e-05   1.51451e-05 DIIS
@DF-RKS iter 121:  -711.30842010955530   -3.37015e-06   1.55549e-05 DIIS
@DF-RKS iter 122:  -711.30841315770022    6.95186e-06   1.52273e-05 DIIS
@DF-RKS iter 123:  -711.30862016856020   -2.07011e-04   3.12880e-05 DIIS
@DF-RKS iter 124:  -711.30889036233668   -2.70194e-04   8.77695e-05 DIIS
@DF-RKS iter 125:  -711.30830143942728    5.88923e-04   2.31546e-05 DIIS
@DF-RKS iter 126:  -711.30817990396326    1.21535e-04   3.74246e-05 DIIS
@DF-RKS iter 127:  -711.30832309047776   -1.43187e-04   1.91281e-05 DIIS
@DF-RKS iter 128:  -711.30832434776107   -1.25728e-06   2.05952e-05 DIIS
@DF-RKS iter 129:  -711.30834964001303   -2.52923e-05   1.97405e-05 DIIS
@DF-RKS iter 130:  -711.30837760892200   -2.79689e-05   1.64482e-05 DIIS
@DF-RKS iter 131:  -711.30833691712371    4.06918e-05   1.89045e-05 DIIS
@DF-RKS iter 132:  -711.30833446242468    2.45470e-06   1.87118e-05 DIIS
@DF-RKS iter 133:  -711.30832545057683    9.01185e-06   1.90429e-05 DIIS
@DF-RKS iter 134:  -711.30845959573810   -1.34145e-04   2.15283e-05 DIIS
@DF-RKS iter 135:  -711.30838696028127    7.26355e-05   1.32968e-05 DIIS
@DF-RKS iter 136:  -711.30843976587903   -5.28056e-05   1.82973e-05 DIIS
@DF-RKS iter 137:  -711.30847896004877   -3.91942e-05   2.38699e-05 DIIS
@DF-RKS iter 138:  -711.30853796413362   -5.90041e-05   2.82685e-05 DIIS
@DF-RKS iter 139:  -711.30856353023660   -2.55661e-05   3.31599e-05 DIIS
@DF-RKS iter 140:  -711.30855817605163    5.35418e-06   2.92281e-05 DIIS
@DF-RKS iter 141:  -711.30850871825623    4.94578e-05   2.37006e-05 DIIS
@DF-RKS iter 142:  -711.30857454096054   -6.58227e-05   3.21343e-05 DIIS
@DF-RKS iter 143:  -711.30862046958282   -4.59286e-05   3.74353e-05 DIIS
@DF-RKS iter 144:  -711.30826164241614    3.58827e-04   2.08731e-05 DIIS
@DF-RKS iter 145:  -711.30821346648702    4.81759e-05   2.22225e-05 DIIS
@DF-RKS iter 146:  -711.30834634459563   -1.32878e-04   1.88217e-05 DIIS
@DF-RKS iter 147:  -711.30825749644521    8.88482e-05   3.24143e-05 DIIS
@DF-RKS iter 148:  -711.30820733350879    5.01629e-05   4.16494e-05 DIIS
@DF-RKS iter 149:  -711.30826333200957   -5.59985e-05   3.12051e-05 DIIS
@DF-RKS iter 150:  -711.30839842220644   -1.35090e-04   2.28583e-05 DIIS
@DF-RKS iter 151:  -711.30857783128772   -1.79409e-04   3.51862e-05 DIIS
@DF-RKS iter 152:  -711.30838270782078    1.95123e-04   1.87461e-05 DIIS
@DF-RKS iter 153:  -711.30840801170712   -2.53039e-05   2.07493e-05 DIIS
@DF-RKS iter 154:  -711.30842999632625   -2.19846e-05   2.06729e-05 DIIS
@DF-RKS iter 155:  -711.30855873069686   -1.28734e-04   2.82010e-05 DIIS
@DF-RKS iter 156:  -711.30843320474264    1.25526e-04   2.04635e-05 DIIS
@DF-RKS iter 157:  -711.30838384363381    4.93611e-05   2.35000e-05 DIIS
@DF-RKS iter 158:  -711.30835641223189    2.74314e-05   2.32141e-05 DIIS
@DF-RKS iter 159:  -711.30826540330224    9.10089e-05   3.24696e-05 DIIS
@DF-RKS iter 160:  -711.30831010948850   -4.47062e-05   2.96160e-05 DIIS
@DF-RKS iter 161:  -711.30834269404170   -3.25846e-05   2.68885e-05 DIIS
@DF-RKS iter 162:  -711.30835619680397   -1.35028e-05   2.68013e-05 DIIS
@DF-RKS iter 163:  -711.30829656699416    5.96298e-05   3.01565e-05 DIIS
@DF-RKS iter 164:  -711.30832195523965   -2.53882e-05   2.68299e-05 DIIS
@DF-RKS iter 165:  -711.30831705263313    4.90261e-06   2.56693e-05 DIIS
@DF-RKS iter 166:  -711.30865627183516   -3.39219e-04   3.33139e-05 DIIS
@DF-RKS iter 167:  -711.30840237073085    2.53901e-04   1.71328e-05 DIIS
@DF-RKS iter 168:  -711.30840579497226   -3.42424e-06   2.39507e-05 DIIS
@DF-RKS iter 169:  -711.30837381568983    3.19793e-05   2.81966e-05 DIIS
@DF-RKS iter 170:  -711.30833479427656    3.90214e-05   3.11613e-05 DIIS
@DF-RKS iter 171:  -711.30833678552142   -1.99124e-06   3.08083e-05 DIIS
@DF-RKS iter 172:  -711.30833484671530    1.93881e-06   3.14967e-05 DIIS
@DF-RKS iter 173:  -711.30823856505174    9.62817e-05   3.86791e-05 DIIS
@DF-RKS iter 174:  -711.30832491737249   -8.63523e-05   2.90809e-05 DIIS
@DF-RKS iter 175:  -711.30833711927232   -1.22019e-05   2.56963e-05 DIIS
@DF-RKS iter 176:  -711.30836185392081   -2.47346e-05   2.38885e-05 DIIS
@DF-RKS iter 177:  -711.30852906014206   -1.67206e-04   2.16499e-05 DIIS
@DF-RKS iter 178:  -711.30848261879146    4.64414e-05   1.90506e-05 DIIS
@DF-RKS iter 179:  -711.30834195887894    1.40660e-04   2.38187e-05 DIIS
@DF-RKS iter 180:  -711.30832590796672    1.60509e-05   2.27031e-05 DIIS
@DF-RKS iter 181:  -711.30828296467666    4.29433e-05   2.68783e-05 DIIS
@DF-RKS iter 182:  -711.30829800386084   -1.50392e-05   2.54172e-05 DIIS
@DF-RKS iter 183:  -711.30835312661270   -5.51228e-05   2.14951e-05 DIIS
@DF-RKS iter 184:  -711.30832464045079    2.84862e-05   2.53717e-05 DIIS
@DF-RKS iter 185:  -711.30833842389802   -1.37834e-05   2.51972e-05 DIIS
@DF-RKS iter 186:  -711.30848398416981   -1.45560e-04   2.70452e-05 DIIS
@DF-RKS iter 187:  -711.30849759942964   -1.36153e-05   2.88572e-05 DIIS
@DF-RKS iter 188:  -711.30838887268521    1.08727e-04   1.84553e-05 DIIS
@DF-RKS iter 189:  -711.30840061244612   -1.17398e-05   1.81490e-05 DIIS
@DF-RKS iter 190:  -711.30839795980364    2.65264e-06   1.83032e-05 DIIS
@DF-RKS iter 191:  -711.30854898271559   -1.51023e-04   2.53255e-05 DIIS
@DF-RKS iter 192:  -711.30850647912223    4.25036e-05   1.82786e-05 DIIS
@DF-RKS iter 193:  -711.30809414495593    4.12334e-04   4.36758e-05 DIIS
@DF-RKS iter 194:  -711.30857395939233   -4.79814e-04   2.70336e-05 DIIS
@DF-RKS iter 195:  -711.30854021677442    3.37426e-05   2.35594e-05 DIIS
@DF-RKS iter 196:  -711.30854623867015   -6.02190e-06   2.62185e-05 DIIS
@DF-RKS iter 197:  -711.30850490960052    4.13291e-05   2.33361e-05 DIIS
@DF-RKS iter 198:  -711.30860411435049   -9.92047e-05   3.58863e-05 DIIS
@DF-RKS iter 199:  -711.30856955399793    3.45604e-05   2.98131e-05 DIIS
@DF-RKS iter 200:  -711.30867645106753   -1.06897e-04   4.33425e-05 DIIS

PsiException: Could not converge SCF iterations in 200 iterations.

Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, 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 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, 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 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{139013586}
-------------------------------------
-------------------------------------
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 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, 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 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, 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 1.9.1 release

Git: Rev {} zzzzzzz


D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole

Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour

-----------------------------------------------------------------------


Psi4 started on: Sunday, 24 November 2024 12:50PM

Process ID: 2218
Host:       openff-qca-qm-arm-nagl2-small-cd66b5f68-zf29g
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory:     4.0 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, 8, 1.0], [0, 9, 1.0], [0, 10, 1.0], [1, 2, 1.0], [2, 3, 1.0],
[2, 11, 1.0], [2, 12, 1.0], [3, 4, 1.0], [3, 13, 1.0], [3, 14, 1.0], [4, 5, 1.0],
[4, 6, 1.0], [4, 7, 1.0], [5, 15, 1.0], [5, 16, 1.0], [5, 17, 1.0], [6, 18, 1.0],
[6, 19, 1.0], [6, 20, 1.0], [7, 21, 1.0], [7, 22, 1.0], [7, 23, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-2.8913476, -5.54275882, 7.21134399, -1.7548484799999997, -3.1884228699999997, 6.59881975,
-1.8948648200000002, -2.68018804, 3.9647667, 0.07399235, -0.72095452, 3.26688294, -3.379e-05,
1.374e-05, -3.965e-05, -3.01585548, 1.2038647299999998, -0.8085885, 0.6039540799999998,
-2.77561567, -1.76880211, 2.33781917, 2.29270331, -0.68959304, -2.74904698,
-5.870006469999999, 9.24593006, -4.88164411, -5.49098345, 6.66401598, -1.9384891499999999,
-7.05745241, 6.182026119999999, -1.61133724, -4.44784373, 2.92989562, -3.7885771499999996,
-1.9563467599999997, 3.55675849, -0.26994548, 1.05504494, 4.26568625, 1.98761193,
-1.38544191, 3.6770526499999994, -3.0035308, 1.62765455, -2.8186128299999997, -3.33150946,
2.90125037, 0.30356516, -4.40714592, -0.24073761, -0.36497725, 0.54641262, -2.27508269,
-3.7603448299999997, -0.85710907, -4.143063, -1.30710449, 2.46190557, -3.46876013,
-1.23301989, 2.24684721, 2.6955343, -2.70193836, 4.161960239999999, 1.5017574, -0.17511257,
1.9186955399999999, 3.96929423, 0.42075342],
'id': 123951372,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]',
'molecular_formula': 'C6H16OS',
'molecule_hash': 'fd412abae5df08ada24c29d8e56db4ce2e04e79a'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'C6H16OS',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['C', 'O', 'C', 'C', 'S', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------

Scratch directory: /fscratch/tmpg35k53t7_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=

Primary   basis highest AM E, G, H:  6, 6, 3
Auxiliary basis highest AM E, G, H:  7, 7, 4
Onebody   basis highest AM E, G, H:  -, -, -
Solid Harmonics ordering:            Gaussian

*** tstart() called on openff-qca-qm-arm-nagl2-small-cd66b5f68-zf29g
*** at Sun Nov 24 12:50:25 2024

=> Loading Basis Set <=

Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3-4, 6-8 entry C          line    89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2           entry O          line   135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 5           entry S          line   355 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 9-24        entry H          line    11 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,   4096 MiB Core
---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Bohr), charge = 0, multiplicity = 1:

Center              X                  Y                   Z               Mass
------------   -----------------  -----------------  -----------------  -----------------
C           -2.891347600000    -5.542758820000     7.211343990000    12.000000000000
O           -1.754848480000    -3.188422870000     6.598819750000    15.994914619570
C           -1.894864820000    -2.680188040000     3.964766700000    12.000000000000
C            0.073992350000    -0.720954520000     3.266882940000    12.000000000000
S           -0.000033790000     0.000013740000    -0.000039650000    31.972071174400
C           -3.015855480000     1.203864730000    -0.808588500000    12.000000000000
C            0.603954080000    -2.775615670000    -1.768802110000    12.000000000000
C            2.337819170000     2.292703310000    -0.689593040000    12.000000000000
H           -2.749046980000    -5.870006470000     9.245930060000     1.007825032230
H           -4.881644110000    -5.490983450000     6.664015980000     1.007825032230
H           -1.938489150000    -7.057452410000     6.182026120000     1.007825032230
H           -1.611337240000    -4.447843730000     2.929895620000     1.007825032230
H           -3.788577150000    -1.956346760000     3.556758490000     1.007825032230
H           -0.269945480000     1.055044940000     4.265686250000     1.007825032230
H            1.987611930000    -1.385441910000     3.677052650000     1.007825032230
H           -3.003530800000     1.627654550000    -2.818612830000     1.007825032230
H           -3.331509460000     2.901250370000     0.303565160000     1.007825032230
H           -4.407145920000    -0.240737610000    -0.364977250000     1.007825032230
H            0.546412620000    -2.275082690000    -3.760344830000     1.007825032230
H           -0.857109070000    -4.143063000000    -1.307104490000     1.007825032230
H            2.461905570000    -3.468760130000    -1.233019890000     1.007825032230
H            2.246847210000     2.695534300000    -2.701938360000     1.007825032230
H            4.161960240000     1.501757400000    -0.175112570000     1.007825032230
H            1.918695540000     3.969294230000     0.420753420000     1.007825032230

Running in c1 symmetry.

Rotational constants: A =      0.10641  B =      0.01904  C =      0.01891 [cm^-1]
Rotational constants: A =   3190.04518  B =    570.66656  C =    566.79099 [MHz]
Nuclear repulsion =  520.051069043488724

Charge       = 0
Multiplicity = 1
Electrons    = 76
Nalpha       = 38
Nbeta        = 38

==> 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: 82
Number of basis functions: 148
Number of Cartesian functions: 156
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           =         503704
Total Blocks           =           3632
Max Points             =            256
Max Functions          =            143
Weights Tolerance      =       1.00E-15

=> Loading Basis Set <=

Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3-4, 6-8 entry C          line   192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2           entry O          line   312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 5           entry S          line   897 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 9-24        entry H          line    12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs

==> Integral Setup <==

DFHelper Memory: AOs need 0.158 GiB; user supplied 1.412 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]:              1446
Algorithm:                 Core
Schwarz Cutoff:           1E-12
Mask sparsity (%):       5.1771
Fitting Condition:        1E-10

=> Auxiliary Basis Set <=

Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 309
Number of basis functions: 943
Number of Cartesian functions: 1102
Spherical Harmonics?: true
Max angular momentum: 4

Cached 100.0% of DFT collocation blocks in 1.588 [GiB].

Minimum eigenvalue in the overlap matrix is 3.5256468070E-03.
Reciprocal condition number of the overlap matrix is 5.6758272672E-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        148     148
-------------------------
Total     148     148
-------------------------

==> Iterations <==

Total Energy        Delta E     RMS |[F,P]|

@DF-RKS iter SAD:  -711.21290056769715   -7.11213e+02   0.00000e+00
@DF-RKS iter   1:  -710.32816385822287    8.84737e-01   8.77212e-03 DIIS/ADIIS
@DF-RKS iter   2:  -709.24709516835583    1.08107e+00   1.29375e-02 DIIS/ADIIS
@DF-RKS iter   3:  -711.18719502350189   -1.94010e+00   3.16244e-03 DIIS/ADIIS
@DF-RKS iter   4:  -711.27878931856230   -9.15943e-02   1.55266e-03 DIIS/ADIIS
@DF-RKS iter   5:  -711.30078923432382   -2.19999e-02   7.57100e-04 DIIS/ADIIS
@DF-RKS iter   6:  -711.30722760792980   -6.43837e-03   2.37680e-04 DIIS/ADIIS
@DF-RKS iter   7:  -711.30787425690505   -6.46649e-04   1.14557e-04 DIIS/ADIIS
@DF-RKS iter   8:  -711.30814105885895   -2.66802e-04   8.13746e-05 DIIS
@DF-RKS iter   9:  -711.30834778682686   -2.06728e-04   5.84875e-05 DIIS
@DF-RKS iter  10:  -711.30853897564475   -1.91189e-04   5.67385e-05 DIIS
@DF-RKS iter  11:  -711.30818669472421    3.52281e-04   5.43449e-05 DIIS
@DF-RKS iter  12:  -711.30798912889509    1.97566e-04   4.75694e-05 DIIS
@DF-RKS iter  13:  -711.30793390330530    5.52256e-05   4.13849e-05 DIIS
@DF-RKS iter  14:  -711.30793727512048   -3.37182e-06   2.40036e-05 DIIS
@DF-RKS iter  15:  -711.30791124598250    2.60291e-05   1.17864e-05 DIIS
@DF-RKS iter  16:  -711.30787805241857    3.31936e-05   1.77372e-05 DIIS
@DF-RKS iter  17:  -711.30787466326308    3.38916e-06   1.31034e-05 DIIS
@DF-RKS iter  18:  -711.30784613024241    2.85330e-05   1.78966e-05 DIIS
@DF-RKS iter  19:  -711.30788082390779   -3.46937e-05   1.24044e-05 DIIS
@DF-RKS iter  20:  -711.30787968872926    1.13518e-06   1.83709e-05 DIIS
@DF-RKS iter  21:  -711.30794952230474   -6.98336e-05   1.18808e-05 DIIS
@DF-RKS iter  22:  -711.30798316536971   -3.36431e-05   1.24492e-05 DIIS
@DF-RKS iter  23:  -711.30789117871848    9.19867e-05   1.15923e-05 DIIS
@DF-RKS iter  24:  -711.30781871358170    7.24651e-05   1.82550e-05 DIIS
@DF-RKS iter  25:  -711.30781769737939    1.01620e-06   1.93317e-05 DIIS
@DF-RKS iter  26:  -711.30783398077688   -1.62834e-05   1.73900e-05 DIIS
@DF-RKS iter  27:  -711.30790644077797   -7.24600e-05   1.06706e-05 DIIS
@DF-RKS iter  28:  -711.30789879958127    7.64120e-06   1.23266e-05 DIIS
@DF-RKS iter  29:  -711.30795450116204   -5.57016e-05   1.57652e-05 DIIS
@DF-RKS iter  30:  -711.30794944969330    5.05147e-06   1.61690e-05 DIIS
@DF-RKS iter  31:  -711.30798975220546   -4.03025e-05   1.88838e-05 DIIS
@DF-RKS iter  32:  -711.30799506347523   -5.31127e-06   1.93422e-05 DIIS
@DF-RKS iter  33:  -711.30813455193572   -1.39488e-04   3.79085e-05 DIIS
@DF-RKS iter  34:  -711.30802585112224    1.08701e-04   2.24992e-05 DIIS
@DF-RKS iter  35:  -711.30801599497636    9.85615e-06   2.13682e-05 DIIS
@DF-RKS iter  36:  -711.30802214875428   -6.15378e-06   2.18350e-05 DIIS
@DF-RKS iter  37:  -711.30785770933176    1.64439e-04   1.43009e-05 DIIS
@DF-RKS iter  38:  -711.30775198678373    1.05723e-04   2.38517e-05 DIIS
@DF-RKS iter  39:  -711.30800858443763   -2.56598e-04   2.31935e-05 DIIS
@DF-RKS iter  40:  -711.30805793941192   -4.93550e-05   3.21173e-05 DIIS
@DF-RKS iter  41:  -711.30797023393723    8.77055e-05   2.05579e-05 DIIS
@DF-RKS iter  42:  -711.30803835261327   -6.81187e-05   2.97349e-05 DIIS
@DF-RKS iter  43:  -711.30797228737902    6.60652e-05   2.00946e-05 DIIS
@DF-RKS iter  44:  -711.30815696126626   -1.84674e-04   4.47614e-05 DIIS
@DF-RKS iter  45:  -711.30796757287669    1.89388e-04   1.37420e-05 DIIS
@DF-RKS iter  46:  -711.30804596183862   -7.83890e-05   2.77580e-05 DIIS
@DF-RKS iter  47:  -711.30806098360847   -1.50218e-05   3.12435e-05 DIIS
@DF-RKS iter  48:  -711.30808896779013   -2.79842e-05   3.77407e-05 DIIS
@DF-RKS iter  49:  -711.30784161473514    2.47353e-04   1.82379e-05 DIIS
@DF-RKS iter  50:  -711.30789856546289   -5.69507e-05   2.02822e-05 DIIS
@DF-RKS iter  51:  -711.30793629473999   -3.77293e-05   2.18349e-05 DIIS
@DF-RKS iter  52:  -711.30793814319020   -1.84845e-06   2.18996e-05 DIIS
@DF-RKS iter  53:  -711.30793704786572    1.09532e-06   2.15264e-05 DIIS
@DF-RKS iter  54:  -711.30795420767072   -1.71598e-05   2.28943e-05 DIIS
@DF-RKS iter  55:  -711.30786931491195    8.48928e-05   1.67706e-05 DIIS
@DF-RKS iter  56:  -711.30786486441150    4.45050e-06   1.62135e-05 DIIS
@DF-RKS iter  57:  -711.30784637776469    1.84866e-05   1.80353e-05 DIIS
@DF-RKS iter  58:  -711.30782328990949    2.30879e-05   2.20728e-05 DIIS
@DF-RKS iter  59:  -711.30787072213934   -4.74322e-05   1.66069e-05 DIIS
@DF-RKS iter  60:  -711.30791329509293   -4.25730e-05   1.00192e-05 DIIS
@DF-RKS iter  61:  -711.30811164373642   -1.98349e-04   2.75982e-05 DIIS
@DF-RKS iter  62:  -711.30802862137011    8.30224e-05   2.05834e-05 DIIS
@DF-RKS iter  63:  -711.30795764932088    7.09720e-05   1.73337e-05 DIIS
@DF-RKS iter  64:  -711.30796522685057   -7.57753e-06   1.88251e-05 DIIS
@DF-RKS iter  65:  -711.30797682170544   -1.15949e-05   2.01405e-05 DIIS
@DF-RKS iter  66:  -711.30797676378904    5.79164e-08   2.18444e-05 DIIS
@DF-RKS iter  67:  -711.30799460337835   -1.78396e-05   2.42325e-05 DIIS
@DF-RKS iter  68:  -711.30795863732453    3.59661e-05   1.75555e-05 DIIS
@DF-RKS iter  69:  -711.30786121226151    9.74251e-05   2.13114e-05 DIIS
@DF-RKS iter  70:  -711.30791587915303   -5.46669e-05   1.97334e-05 DIIS
@DF-RKS iter  71:  -711.30795505996298   -3.91808e-05   2.09155e-05 DIIS
@DF-RKS iter  72:  -711.30805221822027   -9.71583e-05   2.58087e-05 DIIS
@DF-RKS iter  73:  -711.30809256257612   -4.03444e-05   3.19576e-05 DIIS
@DF-RKS iter  74:  -711.30815166199420   -5.90994e-05   4.39234e-05 DIIS
@DF-RKS iter  75:  -711.30809711814607    5.45438e-05   3.32340e-05 DIIS
@DF-RKS iter  76:  -711.30816432661516   -6.72085e-05   4.71986e-05 DIIS
@DF-RKS iter  77:  -711.30817576797995   -1.14414e-05   4.93680e-05 DIIS
@DF-RKS iter  78:  -711.30818158317686   -5.81520e-06   5.17426e-05 DIIS
@DF-RKS iter  79:  -711.30819956081643   -1.79776e-05   5.57789e-05 DIIS
@DF-RKS iter  80:  -711.30786834438766    3.31216e-04   1.87038e-05 DIIS
@DF-RKS iter  81:  -711.30783737148249    3.09729e-05   2.05410e-05 DIIS
@DF-RKS iter  82:  -711.30789794522730   -6.05737e-05   1.55320e-05 DIIS
@DF-RKS iter  83:  -711.30796297017594   -6.50249e-05   1.57954e-05 DIIS
@DF-RKS iter  84:  -711.30803624807436   -7.32779e-05   2.16379e-05 DIIS
@DF-RKS iter  85:  -711.30800921015145    2.70379e-05   1.92552e-05 DIIS
@DF-RKS iter  86:  -711.30783505444367    1.74156e-04   2.27594e-05 DIIS
@DF-RKS iter  87:  -711.30783432548981    7.28954e-07   2.01537e-05 DIIS
@DF-RKS iter  88:  -711.30790800215277   -7.36767e-05   1.53558e-05 DIIS
@DF-RKS iter  89:  -711.30800998449990   -1.01982e-04   2.10635e-05 DIIS
@DF-RKS iter  90:  -711.30799726724354    1.27173e-05   2.06270e-05 DIIS
@DF-RKS iter  91:  -711.30795738317170    3.98841e-05   1.83692e-05 DIIS
@DF-RKS iter  92:  -711.30795196540589    5.41777e-06   1.87082e-05 DIIS
@DF-RKS iter  93:  -711.30795023060341    1.73480e-06   1.87235e-05 DIIS
@DF-RKS iter  94:  -711.30799462474522   -4.43941e-05   2.27484e-05 DIIS
@DF-RKS iter  95:  -711.30797630165364    1.83231e-05   1.98951e-05 DIIS
@DF-RKS iter  96:  -711.30792618815497    5.01135e-05   1.46843e-05 DIIS
@DF-RKS iter  97:  -711.30788966985381    3.65183e-05   1.41388e-05 DIIS
@DF-RKS iter  98:  -711.30768540350380    2.04266e-04   3.37786e-05 DIIS
@DF-RKS iter  99:  -711.30796221615469   -2.76813e-04   1.71657e-05 DIIS
@DF-RKS iter 100:  -711.30797382320441   -1.16070e-05   1.66098e-05 DIIS
@DF-RKS iter 101:  -711.30799863236803   -2.48092e-05   1.74420e-05 DIIS
@DF-RKS iter 102:  -711.30800674363536   -8.11127e-06   1.86281e-05 DIIS
@DF-RKS iter 103:  -711.30792800067945    7.87430e-05   1.37392e-05 DIIS
@DF-RKS iter 104:  -711.30791841248322    9.58820e-06   1.33446e-05 DIIS
@DF-RKS iter 105:  -711.30789381587533    2.45966e-05   1.25298e-05 DIIS
@DF-RKS iter 106:  -711.30781878221171    7.50337e-05   1.86271e-05 DIIS
@DF-RKS iter 107:  -711.30783869569177   -1.99135e-05   1.65831e-05 DIIS
@DF-RKS iter 108:  -711.30784360587302   -4.91018e-06   1.70317e-05 DIIS
@DF-RKS iter 109:  -711.30784688776157   -3.28189e-06   1.64980e-05 DIIS
@DF-RKS iter 110:  -711.30785496087572   -8.07311e-06   1.62656e-05 DIIS
@DF-RKS iter 111:  -711.30785927819761   -4.31732e-06   1.60136e-05 DIIS
@DF-RKS iter 112:  -711.30785563644633    3.64175e-06   1.68184e-05 DIIS
@DF-RKS iter 113:  -711.30797151726949   -1.15881e-04   1.66595e-05 DIIS
@DF-RKS iter 114:  -711.30798861063931   -1.70934e-05   1.77012e-05 DIIS
@DF-RKS iter 115:  -711.30798130317305    7.30747e-06   1.71953e-05 DIIS
@DF-RKS iter 116:  -711.30795938300719    2.19202e-05   1.88363e-05 DIIS
@DF-RKS iter 117:  -711.30779030944336    1.69074e-04   2.87254e-05 DIIS
@DF-RKS iter 118:  -711.30791034020535   -1.20031e-04   2.20253e-05 DIIS
@DF-RKS iter 119:  -711.30793334879115   -2.30086e-05   2.44196e-05 DIIS
@DF-RKS iter 120:  -711.30792902499240    4.32380e-06   1.18551e-05 DIIS
@DF-RKS iter 121:  -711.30792533894964    3.68604e-06   1.31538e-05 DIIS
@DF-RKS iter 122:  -711.30792668080096   -1.34185e-06   1.27702e-05 DIIS
@DF-RKS iter 123:  -711.30791240464191    1.42762e-05   1.32020e-05 DIIS
@DF-RKS iter 124:  -711.30790046456400    1.19401e-05   1.09997e-05 DIIS
@DF-RKS iter 125:  -711.30792762667022   -2.71621e-05   9.41088e-06 DIIS
@DF-RKS iter 126:  -711.30792273607881    4.89059e-06   9.55130e-06 DIIS
@DF-RKS iter 127:  -711.30793845383664   -1.57178e-05   1.04089e-05 DIIS
@DF-RKS iter 128:  -711.30777394409472    1.64510e-04   1.48161e-05 DIIS
@DF-RKS iter 129:  -711.30837878546333   -6.04841e-04   7.40342e-05 DIIS
@DF-RKS iter 130:  -711.30824574008955    1.33045e-04   5.68178e-05 DIIS
@DF-RKS iter 131:  -711.30848455008766   -2.38810e-04   1.11101e-04 DIIS/ADIIS
@DF-RKS iter 132:  -711.30795851181244    5.26038e-04   1.76824e-05 DIIS
@DF-RKS iter 133:  -711.30798145940253   -2.29476e-05   2.34954e-05 DIIS
@DF-RKS iter 134:  -711.30792183848860    5.96209e-05   1.43503e-05 DIIS
@DF-RKS iter 135:  -711.30791486874796    6.96974e-06   1.33705e-05 DIIS
@DF-RKS iter 136:  -711.30792569119410   -1.08224e-05   1.43811e-05 DIIS
@DF-RKS iter 137:  -711.30789742585273    2.82653e-05   1.23969e-05 DIIS
@DF-RKS iter 138:  -711.30775406501709    1.43361e-04   2.50215e-05 DIIS
@DF-RKS iter 139:  -711.30790690632409   -1.52841e-04   1.35167e-05 DIIS
@DF-RKS iter 140:  -711.30790935340224   -2.44708e-06   1.18594e-05 DIIS
@DF-RKS iter 141:  -711.30796633379839   -5.69804e-05   1.64391e-05 DIIS
@DF-RKS iter 142:  -711.30793574199583    3.05918e-05   1.05816e-05 DIIS
@DF-RKS iter 143:  -711.30793528246954    4.59526e-07   1.04114e-05 DIIS
@DF-RKS iter 144:  -711.30793467404646    6.08423e-07   1.03421e-05 DIIS
@DF-RKS iter 145:  -711.30793418442056    4.89626e-07   1.02673e-05 DIIS
@DF-RKS iter 146:  -711.307940
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.1

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Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type optimization
UTC Datetime 2024-11-25 17:58 UTC

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

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 130986 188 0 11 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 2

RuntimeError
Subprocess failed with error code -15
stdout:
stderr:

ids :
{139004245, 139001717}
-------------------------------------
-------------------------------------
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 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138930701}
-------------------------------------
-------------------------------------
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 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, 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 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, 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 1.9.1 release

Git: Rev {} zzzzzzz


D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole

Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour

-----------------------------------------------------------------------


Psi4 started on: Monday, 25 November 2024 12:48PM

Process ID: 12235
Host:       openff-qca-qm-arm-nagl2-small-cd66b5f68-gnflp
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory:     4.0 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, 8, 1.0], [0, 9, 1.0], [0, 10, 1.0], [1, 2, 1.0], [2, 3, 1.0],
[2, 11, 1.0], [2, 12, 1.0], [3, 4, 1.0], [3, 13, 1.0], [3, 14, 1.0], [4, 5, 1.0],
[4, 6, 1.0], [4, 7, 1.0], [5, 15, 1.0], [5, 16, 1.0], [5, 17, 1.0], [6, 18, 1.0],
[6, 19, 1.0], [6, 20, 1.0], [7, 21, 1.0], [7, 22, 1.0], [7, 23, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-2.8913476, -5.54275882, 7.21134399, -1.7548484799999997, -3.1884228699999997, 6.59881975,
-1.8948648200000002, -2.68018804, 3.9647667, 0.07399235, -0.72095452, 3.26688294, -3.379e-05,
1.374e-05, -3.965e-05, -3.01585548, 1.2038647299999998, -0.8085885, 0.6039540799999998,
-2.77561567, -1.76880211, 2.33781917, 2.29270331, -0.68959304, -2.74904698,
-5.870006469999999, 9.24593006, -4.88164411, -5.49098345, 6.66401598, -1.9384891499999999,
-7.05745241, 6.182026119999999, -1.61133724, -4.44784373, 2.92989562, -3.7885771499999996,
-1.9563467599999997, 3.55675849, -0.26994548, 1.05504494, 4.26568625, 1.98761193,
-1.38544191, 3.6770526499999994, -3.0035308, 1.62765455, -2.8186128299999997, -3.33150946,
2.90125037, 0.30356516, -4.40714592, -0.24073761, -0.36497725, 0.54641262, -2.27508269,
-3.7603448299999997, -0.85710907, -4.143063, -1.30710449, 2.46190557, -3.46876013,
-1.23301989, 2.24684721, 2.6955343, -2.70193836, 4.161960239999999, 1.5017574, -0.17511257,
1.9186955399999999, 3.96929423, 0.42075342],
'id': 123951372,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]',
'molecular_formula': 'C6H16OS',
'molecule_hash': 'fd412abae5df08ada24c29d8e56db4ce2e04e79a'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'C6H16OS',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['C', 'O', 'C', 'C', 'S', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------

Scratch directory: /fscratch/tmpdn1lnyie_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=

Primary   basis highest AM E, G, H:  6, 6, 3
Auxiliary basis highest AM E, G, H:  7, 7, 4
Onebody   basis highest AM E, G, H:  -, -, -
Solid Harmonics ordering:            Gaussian

*** tstart() called on openff-qca-qm-arm-nagl2-small-cd66b5f68-gnflp
*** at Mon Nov 25 12:48:34 2024

=> Loading Basis Set <=

Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3-4, 6-8 entry C          line    89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2           entry O          line   135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 5           entry S          line   355 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 9-24        entry H          line    11 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,   4096 MiB Core
---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Bohr), charge = 0, multiplicity = 1:

Center              X                  Y                   Z               Mass
------------   -----------------  -----------------  -----------------  -----------------
C           -2.891347600000    -5.542758820000     7.211343990000    12.000000000000
O           -1.754848480000    -3.188422870000     6.598819750000    15.994914619570
C           -1.894864820000    -2.680188040000     3.964766700000    12.000000000000
C            0.073992350000    -0.720954520000     3.266882940000    12.000000000000
S           -0.000033790000     0.000013740000    -0.000039650000    31.972071174400
C           -3.015855480000     1.203864730000    -0.808588500000    12.000000000000
C            0.603954080000    -2.775615670000    -1.768802110000    12.000000000000
C            2.337819170000     2.292703310000    -0.689593040000    12.000000000000
H           -2.749046980000    -5.870006470000     9.245930060000     1.007825032230
H           -4.881644110000    -5.490983450000     6.664015980000     1.007825032230
H           -1.938489150000    -7.057452410000     6.182026120000     1.007825032230
H           -1.611337240000    -4.447843730000     2.929895620000     1.007825032230
H           -3.788577150000    -1.956346760000     3.556758490000     1.007825032230
H           -0.269945480000     1.055044940000     4.265686250000     1.007825032230
H            1.987611930000    -1.385441910000     3.677052650000     1.007825032230
H           -3.003530800000     1.627654550000    -2.818612830000     1.007825032230
H           -3.331509460000     2.901250370000     0.303565160000     1.007825032230
H           -4.407145920000    -0.240737610000    -0.364977250000     1.007825032230
H            0.546412620000    -2.275082690000    -3.760344830000     1.007825032230
H           -0.857109070000    -4.143063000000    -1.307104490000     1.007825032230
H            2.461905570000    -3.468760130000    -1.233019890000     1.007825032230
H            2.246847210000     2.695534300000    -2.701938360000     1.007825032230
H            4.161960240000     1.501757400000    -0.175112570000     1.007825032230
H            1.918695540000     3.969294230000     0.420753420000     1.007825032230

Running in c1 symmetry.

Rotational constants: A =      0.10641  B =      0.01904  C =      0.01891 [cm^-1]
Rotational constants: A =   3190.04518  B =    570.66656  C =    566.79099 [MHz]
Nuclear repulsion =  520.051069043488724

Charge       = 0
Multiplicity = 1
Electrons    = 76
Nalpha       = 38
Nbeta        = 38

==> 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: 82
Number of basis functions: 148
Number of Cartesian functions: 156
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           =         503704
Total Blocks           =           3632
Max Points             =            256
Max Functions          =            143
Weights Tolerance      =       1.00E-15

=> Loading Basis Set <=

Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3-4, 6-8 entry C          line   192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2           entry O          line   312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 5           entry S          line   897 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 9-24        entry H          line    12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs

==> Integral Setup <==

DFHelper Memory: AOs need 0.158 GiB; user supplied 1.412 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]:              1446
Algorithm:                 Core
Schwarz Cutoff:           1E-12
Mask sparsity (%):       5.1771
Fitting Condition:        1E-10

=> Auxiliary Basis Set <=

Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 309
Number of basis functions: 943
Number of Cartesian functions: 1102
Spherical Harmonics?: true
Max angular momentum: 4

Cached 100.0% of DFT collocation blocks in 1.588 [GiB].

Minimum eigenvalue in the overlap matrix is 3.5256468070E-03.
Reciprocal condition number of the overlap matrix is 5.6758272672E-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        148     148
-------------------------
Total     148     148
-------------------------

==> Iterations <==

Total Energy        Delta E     RMS |[F,P]|

@DF-RKS iter SAD:  -711.21290056769715   -7.11213e+02   0.00000e+00
@DF-RKS iter   1:  -710.32816385822321    8.84737e-01   8.77212e-03 ADIIS/DIIS
@DF-RKS iter   2:  -709.24709516835514    1.08107e+00   1.29375e-02 ADIIS/DIIS
@DF-RKS iter   3:  -711.18719502350211   -1.94010e+00   3.16244e-03 ADIIS/DIIS
@DF-RKS iter   4:  -711.27878931856276   -9.15943e-02   1.55266e-03 ADIIS/DIIS
@DF-RKS iter   5:  -711.30078923432404   -2.19999e-02   7.57100e-04 ADIIS/DIIS
@DF-RKS iter   6:  -711.30722760793037   -6.43837e-03   2.37680e-04 ADIIS/DIIS
@DF-RKS iter   7:  -711.30787425690505   -6.46649e-04   1.14557e-04 ADIIS/DIIS
@DF-RKS iter   8:  -711.30814105885827   -2.66802e-04   8.13746e-05 DIIS
@DF-RKS iter   9:  -711.30834778682663   -2.06728e-04   5.84875e-05 DIIS
@DF-RKS iter  10:  -711.30853897564441   -1.91189e-04   5.67385e-05 DIIS
@DF-RKS iter  11:  -711.30818669472376    3.52281e-04   5.43449e-05 DIIS
@DF-RKS iter  12:  -711.30798912889475    1.97566e-04   4.75694e-05 DIIS
@DF-RKS iter  13:  -711.30793390330507    5.52256e-05   4.13849e-05 DIIS
@DF-RKS iter  14:  -711.30793727512037   -3.37182e-06   2.40036e-05 DIIS
@DF-RKS iter  15:  -711.30791124598227    2.60291e-05   1.17864e-05 DIIS
@DF-RKS iter  16:  -711.30787805241835    3.31936e-05   1.77372e-05 DIIS
@DF-RKS iter  17:  -711.30787466326296    3.38916e-06   1.31034e-05 DIIS
@DF-RKS iter  18:  -711.30784613024298    2.85330e-05   1.78966e-05 DIIS
@DF-RKS iter  19:  -711.30788082390757   -3.46937e-05   1.24044e-05 DIIS
@DF-RKS iter  20:  -711.30787968872858    1.13518e-06   1.83709e-05 DIIS
@DF-RKS iter  21:  -711.30794952230485   -6.98336e-05   1.18808e-05 DIIS
@DF-RKS iter  22:  -711.30798316536948   -3.36431e-05   1.24492e-05 DIIS
@DF-RKS iter  23:  -711.30789117871825    9.19867e-05   1.15923e-05 DIIS
@DF-RKS iter  24:  -711.30781871358192    7.24651e-05   1.82550e-05 DIIS
@DF-RKS iter  25:  -711.30781769737973    1.01620e-06   1.93317e-05 DIIS
@DF-RKS iter  26:  -711.30783398077585   -1.62834e-05   1.73900e-05 DIIS
@DF-RKS iter  27:  -711.30790644077706   -7.24600e-05   1.06706e-05 DIIS
@DF-RKS iter  28:  -711.30789879958070    7.64120e-06   1.23266e-05 DIIS
@DF-RKS iter  29:  -711.30795450116125   -5.57016e-05   1.57652e-05 DIIS
@DF-RKS iter  30:  -711.30794944969421    5.05147e-06   1.61690e-05 DIIS
@DF-RKS iter  31:  -711.30798975220716   -4.03025e-05   1.88838e-05 DIIS
@DF-RKS iter  32:  -711.30799506347762   -5.31127e-06   1.93422e-05 DIIS
@DF-RKS iter  33:  -711.30813455205532   -1.39489e-04   3.79086e-05 DIIS
@DF-RKS iter  34:  -711.30802585108961    1.08701e-04   2.24992e-05 DIIS
@DF-RKS iter  35:  -711.30801599496158    9.85613e-06   2.13682e-05 DIIS
@DF-RKS iter  36:  -711.30802214874927   -6.15379e-06   2.18350e-05 DIIS
@DF-RKS iter  37:  -711.30785770932732    1.64439e-04   1.43009e-05 DIIS
@DF-RKS iter  38:  -711.30775198682352    1.05723e-04   2.38517e-05 DIIS
@DF-RKS iter  39:  -711.30800858448958   -2.56598e-04   2.31935e-05 DIIS
@DF-RKS iter  40:  -711.30805793945717   -4.93550e-05   3.21173e-05 DIIS
@DF-RKS iter  41:  -711.30797023411208    8.77053e-05   2.05580e-05 DIIS
@DF-RKS iter  42:  -711.30803835275947   -6.81186e-05   2.97350e-05 DIIS
@DF-RKS iter  43:  -711.30797228761719    6.60651e-05   2.00946e-05 DIIS
@DF-RKS iter  44:  -711.30815696147226   -1.84674e-04   4.47614e-05 DIIS
@DF-RKS iter  45:  -711.30796757310600    1.89388e-04   1.37420e-05 DIIS
@DF-RKS iter  46:  -711.30804596194685   -7.83888e-05   2.77580e-05 DIIS
@DF-RKS iter  47:  -711.30806098361882   -1.50217e-05   3.12435e-05 DIIS
@DF-RKS iter  48:  -711.30808896823646   -2.79846e-05   3.77408e-05 DIIS
@DF-RKS iter  49:  -711.30784161516135    2.47353e-04   1.82379e-05 DIIS
@DF-RKS iter  50:  -711.30789856367824   -5.69485e-05   2.02822e-05 DIIS
@DF-RKS iter  51:  -711.30793629191487   -3.77282e-05   2.18348e-05 DIIS
@DF-RKS iter  52:  -711.30793814083461   -1.84892e-06   2.18994e-05 DIIS
@DF-RKS iter  53:  -711.30793704367852    1.09716e-06   2.15261e-05 DIIS
@DF-RKS iter  54:  -711.30795419697506   -1.71533e-05   2.28933e-05 DIIS
@DF-RKS iter  55:  -711.30786931281557    8.48842e-05   1.67706e-05 DIIS
@DF-RKS iter  56:  -711.30786485202202    4.46079e-06   1.62145e-05 DIIS
@DF-RKS iter  57:  -711.30784636010537    1.84919e-05   1.80369e-05 DIIS
@DF-RKS iter  58:  -711.30782330644183    2.30537e-05   2.20710e-05 DIIS
@DF-RKS iter  59:  -711.30787066162873   -4.73552e-05   1.66073e-05 DIIS
@DF-RKS iter  60:  -711.30791328158955   -4.26200e-05   1.00147e-05 DIIS
@DF-RKS iter  61:  -711.30811119224120   -1.97911e-04   2.75322e-05 DIIS
@DF-RKS iter  62:  -711.30802837892088    8.28133e-05   2.05481e-05 DIIS
@DF-RKS iter  63:  -711.30795742899215    7.09499e-05   1.73049e-05 DIIS
@DF-RKS iter  64:  -711.30796469149811   -7.26251e-06   1.87576e-05 DIIS
@DF-RKS iter  65:  -711.30797619427540   -1.15028e-05   2.00443e-05 DIIS
@DF-RKS iter  66:  -711.30797610603031    8.82451e-08   2.17404e-05 DIIS
@DF-RKS iter  67:  -711.30799388051219   -1.77745e-05   2.41107e-05 DIIS
@DF-RKS iter  68:  -711.30795792285971    3.59577e-05   1.74634e-05 DIIS
@DF-RKS iter  69:  -711.30786082281861    9.71000e-05   2.12847e-05 DIIS
@DF-RKS iter  70:  -711.30791571422048   -5.48914e-05   1.96390e-05 DIIS
@DF-RKS iter  71:  -711.30795361666208   -3.79024e-05   2.07368e-05 DIIS
@DF-RKS iter  72:  -711.30805296041160   -9.93437e-05   2.58422e-05 DIIS
@DF-RKS iter  73:  -711.30808839385736   -3.54334e-05   3.14719e-05 DIIS
@DF-RKS iter  74:  -711.30813539326141   -4.69994e-05   4.02007e-05 DIIS
@DF-RKS iter  75:  -711.30802192582007    1.13467e-04   2.26666e-05 DIIS
@DF-RKS iter  76:  -711.30813084088254   -1.08915e-04   4.25714e-05 DIIS
@DF-RKS iter  77:  -711.30817055590285   -3.97150e-05   4.88305e-05 DIIS
@DF-RKS iter  78:  -711.30818847628177   -1.79204e-05   5.37826e-05 DIIS
@DF-RKS iter  79:  -711.30815156169695    3.69146e-05   4.86929e-05 DIIS
@DF-RKS iter  80:  -711.30788740386276    2.64158e-04   2.06052e-05 DIIS
@DF-RKS iter  81:  -711.30785576411972    3.16397e-05   2.00226e-05 DIIS
@DF-RKS iter  82:  -711.30801047202920   -1.54708e-04   2.77947e-05 DIIS
@DF-RKS iter  83:  -711.30790510035490    1.05372e-04   1.78704e-05 DIIS
@DF-RKS iter  84:  -711.30804967788833   -1.44578e-04   2.88966e-05 DIIS
@DF-RKS iter  85:  -711.30811152425565   -6.18464e-05   3.63055e-05 DIIS
@DF-RKS iter  86:  -711.30792563947898    1.85885e-04   1.23653e-05 DIIS
@DF-RKS iter  87:  -711.30804790744310   -1.22268e-04   2.49679e-05 DIIS
@DF-RKS iter  88:  -711.30820171409243   -1.53807e-04   5.21069e-05 DIIS
@DF-RKS iter  89:  -711.30812939450459    7.23196e-05   4.19441e-05 DIIS
@DF-RKS iter  90:  -711.30822151819461   -9.21237e-05   5.82677e-05 DIIS
@DF-RKS iter  91:  -711.30817015160198    5.13666e-05   5.16228e-05 DIIS
@DF-RKS iter  92:  -711.30785904265713    3.11109e-04   2.14924e-05 DIIS
@DF-RKS iter  93:  -711.30780538696649    5.36557e-05   2.65217e-05 DIIS
@DF-RKS iter  94:  -711.30800844878752   -2.03062e-04   2.69210e-05 DIIS
@DF-RKS iter  95:  -711.30814843996632   -1.39991e-04   4.87826e-05 DIIS
@DF-RKS iter  96:  -711.30823088697298   -8.24470e-05   6.31374e-05 DIIS
@DF-RKS iter  97:  -711.30823622126184   -5.33429e-06   6.54210e-05 DIIS
@DF-RKS iter  98:  -711.30826923292659   -3.30117e-05   7.33031e-05 DIIS
@DF-RKS iter  99:  -711.30829346267910   -2.42298e-05   7.33805e-05 DIIS
@DF-RKS iter 100:  -711.30797402454152    3.19438e-04   2.84504e-05 DIIS
@DF-RKS iter 101:  -711.30819800363588   -2.23979e-04   5.83943e-05 DIIS
@DF-RKS iter 102:  -711.30810280834828    9.51953e-05   4.25656e-05 DIIS
@DF-RKS iter 103:  -711.30833934473924   -2.36536e-04   8.24186e-05 DIIS
@DF-RKS iter 104:  -711.30788397928961    4.55365e-04   2.00013e-05 DIIS
@DF-RKS iter 105:  -711.30775249410192    1.31485e-04   2.98752e-05 DIIS
@DF-RKS iter 106:  -711.30756946088127    1.83033e-04   4.56613e-05 DIIS
@DF-RKS iter 107:  -711.30780180337536   -2.32342e-04   2.64593e-05 DIIS
@DF-RKS iter 108:  -711.30780735061558   -5.54724e-06   2.54496e-05 DIIS
@DF-RKS iter 109:  -711.30785331200673   -4.59614e-05   1.93026e-05 DIIS
@DF-RKS iter 110:  -711.30791356833356   -6.02563e-05   1.30172e-05 DIIS
@DF-RKS iter 111:  -711.30794590146650   -3.23331e-05   1.32083e-05 DIIS
@DF-RKS iter 112:  -711.30793583922991    1.00622e-05   1.15757e-05 DIIS
@DF-RKS iter 113:  -711.30795200919783   -1.61700e-05   1.31942e-05 DIIS
@DF-RKS iter 114:  -711.30787601846532    7.59907e-05   1.15267e-05 DIIS
@DF-RKS iter 115:  -711.30783976964960    3.62488e-05   1.31187e-05 DIIS
@DF-RKS iter 116:  -711.30782629945452    1.34702e-05   1.48935e-05 DIIS
@DF-RKS iter 117:  -711.30793570133608   -1.09402e-04   1.19247e-05 DIIS
@DF-RKS iter 118:  -711.30794105159941   -5.35026e-06   1.36052e-05 DIIS
@DF-RKS iter 119:  -711.30793797153012    3.08007e-06   1.35634e-05 DIIS
@DF-RKS iter 120:  -711.30793830372568   -3.32196e-07   1.36192e-05 DIIS
@DF-RKS iter 121:  -711.30793328416769    5.01956e-06   1.34407e-05 DIIS
@DF-RKS iter 122:  -711.30792539056222    7.89361e-06   1.39063e-05 DIIS
@DF-RKS iter 123:  -711.30815392899376   -2.28538e-04   3.34780e-05 DIIS
@DF-RKS iter 124:  -711.30791570765655    2.38221e-04   1.80821e-05 DIIS
@DF-RKS iter 125:  -711.30788667128604    2.90364e-05   1.70113e-05 DIIS
@DF-RKS iter 126:  -711.30790632550156   -1.96542e-05   1.79718e-05 DIIS
@DF-RKS iter 127:  -711.30788832256576    1.80029e-05   1.88705e-05 DIIS
@DF-RKS iter 128:  -711.30795313597389   -6.48134e-05   2.12166e-05 DIIS
@DF-RKS iter 129:  -711.30802625526735   -7.31193e-05   3.00964e-05 DIIS
@DF-RKS iter 130:  -711.30801260689714    1.36484e-05   2.84018e-05 DIIS
@DF-RKS iter 131:  -711.30804737621702   -3.47693e-05   3.36203e-05 DIIS
@DF-RKS iter 132:  -711.30801886150209    2.85147e-05   3.07434e-05 DIIS
@DF-RKS iter 133:  -711.30813143808768   -1.12577e-04   4.94627e-05 DIIS
@DF-RKS iter 134:  -711.30794803288575    1.83405e-04   1.91501e-05 DIIS
@DF-RKS iter 135:  -711.30794460299637    3.42989e-06   1.80161e-05 DIIS
@DF-RKS iter 136:  -711.30791999182929    2.46112e-05   1.50569e-05 DIIS
@DF-RKS iter 137:  -711.30780414053538    1.15851e-04   1.96820e-05 DIIS
@DF-RKS iter 138:  -711.30791269892279   -1.08558e-04   1.51732e-05 DIIS
@DF-RKS iter 139:  -711.30794145727828   -2.87584e-05   1.60253e-05 DIIS
@DF-RKS iter 140:  -711.30798946341235   -4.80061e-05   1.94463e-05 DIIS
@DF-RKS iter 141:  -711.30798469723538    4.76618e-06   1.89340e-05 DIIS
@DF-RKS iter 142:  -711.30799040399120   -5.70676e-06   2.03244e-05 DIIS
@DF-RKS iter 143:  -711.30800291867411   -1.25147e-05   2.24549e-05 DIIS
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@DF-RKS iter 146:  -711.30793235473379    5.30663e-06   1.60462e-05 DIIS
@DF-RKS iter 147:  -711.30795153848476   -1.91838e-05   1.67812e-05 DIIS
@DF-RKS iter 148:  -711.30779946325174    1.52075e-04   2.42369e-05 DIIS
@DF-RKS iter 149:  -711.30791607247295   -1.16609e-04   1.47388e-05 DIIS
@DF-RKS iter 150:  -711.30793299124844   -1.69188e-05   1.35205e-05 DIIS
@DF-RKS iter 151:  -711.30792167608922    1.13152e-05   1.31189e-05 DIIS
@DF-RKS iter 152:  -711.30792697068432   -5.29460e-06   1.27169e-05 DIIS
@DF-RKS iter 153:  -711.30792732352495   -3.52841e-07   1.25203e-05 DIIS
@DF-RKS iter 154:  -711.30795607363279   -2.87501e-05   1.21135e-05 DIIS
@DF-RKS iter 155:  -711.30795451927509    1.55436e-06   1.20875e-05 DIIS
@DF-RKS iter 156:  -711.30793515613436    1.93631e-05   1.12788e-05 DIIS
@DF-RKS iter 157:  -711.30795808688970   -2.29308e-05   1.23343e-05 DIIS
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@DF-RKS iter 162:  -711.30789960843276    9.15991e-06   1.17346e-05 DIIS
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@DF-RKS iter 164:  -711.30790364363213   -1.74338e-05   1.21450e-05 DIIS
@DF-RKS iter 165:  -711.30792486939993   -2.12258e-05   1.26023e-05 DIIS
@DF-RKS iter 166:  -711.30792604428200   -1.17488e-06   1.27264e-05 DIIS
@DF-RKS iter 167:  -711.30792033481339    5.70947e-06   1.22088e-05 DIIS
@DF-RKS iter 168:  -711.30790656508225    1.37697e-05   1.10563e-05 DIIS
@DF-RKS iter 169:  -711.30786887528291    3.76898e-05   1.12060e-05 DIIS
@DF-RKS iter 170:  -711.30795818761248   -8.93123e-05   1.20754e-05 DIIS
@DF-RKS iter 171:  -711.30795643121417    1.75640e-06   1.20913e-05 DIIS
@DF-RKS iter 172:  -711.30792336315142    3.30681e-05   1.03525e-05 DIIS
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@DF-RKS iter 175:  -711.30794236934025   -1.03834e-04   1.43420e-05 DIIS
@DF-RKS iter 176:  -711.30790828381112    3.40855e-05   1.24748e-05 DIIS
@DF-RKS iter 177:  -711.30789815534831    1.01285e-05   1.22621e-05 DIIS
@DF-RKS iter 178:  -711.30805719882369   -1.59043e-04   2.68203e-05 DIIS
@DF-RKS iter 179:  -711.30797919987788    7.79989e-05   1.66252e-05 DIIS
@DF-RKS iter 180:  -711.30806144305541   -8.22432e-05   3.05240e-05 DIIS
@DF-RKS iter 181:  -711.30807189726670   -1.04542e-05   3.17889e-05 DIIS
@DF-RKS iter 182:  -711.30806524721640    6.65005e-06   3.07036e-05 DIIS
@DF-RKS iter 183:  -711.30802068808839    4.45591e-05   2.16932e-05 DIIS
@DF-RKS iter 184:  -711.30800422762115    1.64605e-05   2.05779e-05 DIIS
@DF-RKS iter 185:  -711.30788322873468    1.20999e-04   1.76112e-05 DIIS
@DF-RKS iter 186:  -711.30786026817589    2.29606e-05   1.87886e-05 DIIS
@DF-RKS iter 187:  -711.30791467839856   -5.44102e-05   1.47699e-05 DIIS
@DF-RKS iter 188:  -711.30796238595440   -4.77076e-05   1.82657e-05 DIIS
@DF-RKS iter 189:  -711.30797020551665   -7.81956e-06   1.84873e-05 DIIS
@DF-RKS iter 190:  -711.30791766618279    5.25393e-05   1.08872e-05 DIIS
@DF-RKS iter 191:  -711.30785599193064    6.16743e-05   1.33187e-05 DIIS
@DF-RKS iter 192:  -711.30784250451006    1.34874e-05   1.43915e-05 DIIS
@DF-RKS iter 193:  -711.30789531964308   -5.28151e-05   1.16484e-05 DIIS
@DF-RKS iter 194:  -711.30791558396675   -2.02643e-05   1.11358e-05 DIIS
@DF-RKS iter 195:  -711.30792523890329   -9.65494e-06   1.15396e-05 DIIS
@DF-RKS iter 196:  -711.30793464364012   -9.40474e-06   1.20932e-05 DIIS
@DF-RKS iter 197:  -711.30794227840488   -7.63476e-06   1.21166e-05 DIIS
@DF-RKS iter 198:  -711.30798825820875   -4.59798e-05   1.64251e-05 DIIS
@DF-RKS iter 199:  -711.30789575974654    9.24985e-05   1.15969e-05 DIIS
@DF-RKS iter 200:  -711.30793650827115   -4.07485e-05   1.43296e-05 DIIS

PsiException: Could not converge SCF iterations in 200 iterations.

Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, 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 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, 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 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{139013588}
-------------------------------------
-------------------------------------
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 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, 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 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, 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 1.9.1 release

Git: Rev {} zzzzzzz


D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole

Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour

-----------------------------------------------------------------------


Psi4 started on: Monday, 25 November 2024 12:46PM

Process ID: 2849
Host:       openff-qca-qm-arm-nagl2-small-cd66b5f68-fxf8r
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory:     4.0 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, 8, 1.0], [0, 9, 1.0], [0, 10, 1.0], [1, 2, 1.0], [2, 3, 1.0],
[2, 11, 1.0], [2, 12, 1.0], [3, 4, 1.0], [3, 13, 1.0], [3, 14, 1.0], [4, 5, 1.0],
[4, 6, 1.0], [4, 7, 1.0], [5, 15, 1.0], [5, 16, 1.0], [5, 17, 1.0], [6, 18, 1.0],
[6, 19, 1.0], [6, 20, 1.0], [7, 21, 1.0], [7, 22, 1.0], [7, 23, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-3.56964342, -5.01996753, 7.34827117, -1.7548484799999997, -3.1884228699999997, 6.59881975,
-1.8948648200000002, -2.68018804, 3.9647667, 0.07399235, -0.72095452, 3.26688294, -3.379e-05,
1.374e-05, -3.965e-05, -3.01585548, 1.2038647299999998, -0.8085885, 0.6039540799999998,
-2.77561567, -1.76880211, 2.33781917, 2.29270331, -0.68959304, -3.4075286999999994,
-5.36248643, 9.3788573, -5.46000707, -4.30616779, 6.92336682, -3.25095299, -6.77354412,
6.3065714, -1.61133724, -4.44784373, 2.92989562, -3.7885771499999996, -1.9563467599999997,
3.55675849, -0.26994548, 1.05504494, 4.26568625, 1.98761193, -1.38544191, 3.6770526499999994,
-3.0035308, 1.62765455, -2.8186128299999997, -3.33150946, 2.90125037, 0.30356516,
-4.40714592, -0.24073761, -0.36497725, 0.54641262, -2.27508269, -3.7603448299999997,
-0.85710907, -4.143063, -1.30710449, 2.46190557, -3.46876013, -1.23301989, 2.24684721,
2.6955343, -2.70193836, 4.161960239999999, 1.5017574, -0.17511257, 1.9186955399999999,
3.96929423, 0.42075342],
'id': 123951396,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]',
'molecular_formula': 'C6H16OS',
'molecule_hash': '377db3bb40d5b313bca540e7ca0ede1a9aa56405'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'C6H16OS',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['C', 'O', 'C', 'C', 'S', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------

Scratch directory: /fscratch/tmpx1_nzsre_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=

Primary   basis highest AM E, G, H:  6, 6, 3
Auxiliary basis highest AM E, G, H:  7, 7, 4
Onebody   basis highest AM E, G, H:  -, -, -
Solid Harmonics ordering:            Gaussian

*** tstart() called on openff-qca-qm-arm-nagl2-small-cd66b5f68-fxf8r
*** at Mon Nov 25 12:46:07 2024

=> Loading Basis Set <=

Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3-4, 6-8 entry C          line    89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2           entry O          line   135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 5           entry S          line   355 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 9-24        entry H          line    11 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,   4096 MiB Core
---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Bohr), charge = 0, multiplicity = 1:

Center              X                  Y                   Z               Mass
------------   -----------------  -----------------  -----------------  -----------------
C           -3.569643420000    -5.019967530000     7.348271170000    12.000000000000
O           -1.754848480000    -3.188422870000     6.598819750000    15.994914619570
C           -1.894864820000    -2.680188040000     3.964766700000    12.000000000000
C            0.073992350000    -0.720954520000     3.266882940000    12.000000000000
S           -0.000033790000     0.000013740000    -0.000039650000    31.972071174400
C           -3.015855480000     1.203864730000    -0.808588500000    12.000000000000
C            0.603954080000    -2.775615670000    -1.768802110000    12.000000000000
C            2.337819170000     2.292703310000    -0.689593040000    12.000000000000
H           -3.407528700000    -5.362486430000     9.378857300000     1.007825032230
H           -5.460007070000    -4.306167790000     6.923366820000     1.007825032230
H           -3.250952990000    -6.773544120000     6.306571400000     1.007825032230
H           -1.611337240000    -4.447843730000     2.929895620000     1.007825032230
H           -3.788577150000    -1.956346760000     3.556758490000     1.007825032230
H           -0.269945480000     1.055044940000     4.265686250000     1.007825032230
H            1.987611930000    -1.385441910000     3.677052650000     1.007825032230
H           -3.003530800000     1.627654550000    -2.818612830000     1.007825032230
H           -3.331509460000     2.901250370000     0.303565160000     1.007825032230
H           -4.407145920000    -0.240737610000    -0.364977250000     1.007825032230
H            0.546412620000    -2.275082690000    -3.760344830000     1.007825032230
H           -0.857109070000    -4.143063000000    -1.307104490000     1.007825032230
H            2.461905570000    -3.468760130000    -1.233019890000     1.007825032230
H            2.246847210000     2.695534300000    -2.701938360000     1.007825032230
H            4.161960240000     1.501757400000    -0.175112570000     1.007825032230
H            1.918695540000     3.969294230000     0.420753420000     1.007825032230

Running in c1 symmetry.

Rotational constants: A =      0.10698  B =      0.01895  C =      0.01881 [cm^-1]
Rotational constants: A =   3207.03014  B =    568.15209  C =    563.97889 [MHz]
Nuclear repulsion =  519.813101441477556

Charge       = 0
Multiplicity = 1
Electrons    = 76
Nalpha       = 38
Nbeta        = 38

==> 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: 82
Number of basis functions: 148
Number of Cartesian functions: 156
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           =         503704
Total Blocks           =           3641
Max Points             =            256
Max Functions          =            143
Weights Tolerance      =       1.00E-15

=> Loading Basis Set <=

Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3-4, 6-8 entry C          line   192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2           entry O          line   312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 5           entry S          line   897 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 9-24        entry H          line    12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs

==> Integral Setup <==

DFHelper Memory: AOs need 0.158 GiB; user supplied 1.415 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]:              1448
Algorithm:                 Core
Schwarz Cutoff:           1E-12
Mask sparsity (%):       5.1132
Fitting Condition:        1E-10

=> Auxiliary Basis Set <=

Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 309
Number of basis functions: 943
Number of Cartesian functions: 1102
Spherical Harmonics?: true
Max angular momentum: 4

Cached 100.0% of DFT collocation blocks in 1.585 [GiB].

Minimum eigenvalue in the overlap matrix is 3.7674667722E-03.
Reciprocal condition number of the overlap matrix is 6.0665428319E-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        148     148
-------------------------
Total     148     148
-------------------------

==> Iterations <==

Total Energy        Delta E     RMS |[F,P]|

@DF-RKS iter SAD:  -711.21157663300301   -7.11212e+02   0.00000e+00
@DF-RKS iter   1:  -710.32973381240311    8.81843e-01   8.77086e-03 DIIS/ADIIS
@DF-RKS iter   2:  -709.24319783552460    1.08654e+00   1.29554e-02 DIIS/ADIIS
@DF-RKS iter   3:  -711.18793551447152   -1.94474e+00   3.17452e-03 DIIS/ADIIS
@DF-RKS iter   4:  -711.28055593807790   -9.26204e-02   1.54023e-03 DIIS/ADIIS
@DF-RKS iter   5:  -711.30209221421148   -2.15363e-02   7.57157e-04 DIIS/ADIIS
@DF-RKS iter   6:  -711.30857549445636   -6.48328e-03   2.32053e-04 DIIS/ADIIS
@DF-RKS iter   7:  -711.30923075151111   -6.55257e-04   1.10025e-04 DIIS/ADIIS
@DF-RKS iter   8:  -711.30953627521308   -3.05524e-04   8.27875e-05 DIIS
@DF-RKS iter   9:  -711.30979876337642   -2.62488e-04   6.13557e-05 DIIS
@DF-RKS iter  10:  -711.30993155113947   -1.32788e-04   6.13177e-05 DIIS
@DF-RKS iter  11:  -711.30937416822928    5.57383e-04   5.53748e-05 DIIS
@DF-RKS iter  12:  -711.30920786157446    1.66307e-04   5.09248e-05 DIIS
@DF-RKS iter  13:  -711.30914995875969    5.79028e-05   4.40551e-05 DIIS
@DF-RKS iter  14:  -711.30912530576120    2.46530e-05   2.03149e-05 DIIS
@DF-RKS iter  15:  -711.30908746830130    3.78375e-05   1.08976e-05 DIIS
@DF-RKS iter  16:  -711.30904347145304    4.39968e-05   1.94788e-05 DIIS
@DF-RKS iter  17:  -711.30903395585301    9.51560e-06   1.94216e-05 DIIS
@DF-RKS iter  18:  -711.30905962479744   -2.56689e-05   1.59616e-05 DIIS
@DF-RKS iter  19:  -711.30912899450800   -6.93697e-05   1.33061e-05 DIIS
@DF-RKS iter  20:  -711.30923420857209   -1.05214e-04   2.14925e-05 DIIS
@DF-RKS iter  21:  -711.30927935421005   -4.51456e-05   2.54177e-05 DIIS
@DF-RKS iter  22:  -711.30923740636251    4.19478e-05   2.12377e-05 DIIS
@DF-RKS iter  23:  -711.30920786432353    2.95420e-05   2.00354e-05 DIIS
@DF-RKS iter  24:  -711.30920927460625   -1.41028e-06   2.23379e-05 DIIS
@DF-RKS iter  25:  -711.30919288170185    1.63929e-05   2.14235e-05 DIIS
@DF-RKS iter  26:  -711.30923162687031   -3.87452e-05   2.21911e-05 DIIS
@DF-RKS iter  27:  -711.30922807256241    3.55431e-06   2.24983e-05 DIIS
@DF-RKS iter  28:  -711.30918538794754    4.26846e-05   1.90420e-05 DIIS
@DF-RKS iter  29:  -711.30904284586393    1.42542e-04   1.70552e-05 DIIS
@DF-RKS iter  30:  -711.30898887833166    5.39675e-05   2.35028e-05 DIIS
@DF-RKS iter  31:  -711.30904549353772   -5.66152e-05   1.87930e-05 DIIS
@DF-RKS iter  32:  -711.30908348132675   -3.79878e-05   1.31238e-05 DIIS
@DF-RKS iter  33:  -711.30906361583425    1.98655e-05   1.49810e-05 DIIS
@DF-RKS iter  34:  -711.30908225430233   -1.86385e-05   1.27078e-05 DIIS
@DF-RKS iter  35:  -711.30908157846739    6.75835e-07   1.29431e-05 DIIS
@DF-RKS iter  36:  -711.30909360514636   -1.20267e-05   1.22500e-05 DIIS
@DF-RKS iter  37:  -711.30907412391764    1.94812e-05   1.25208e-05 DIIS
@DF-RKS iter  38:  -711.30908162579681   -7.50188e-06   9.65354e-06 DIIS
@DF-RKS iter  39:  -711.30915556814614   -7.39423e-05   9.64011e-06 DIIS
@DF-RKS iter  40:  -711.30920378074654   -4.82126e-05   1.40655e-05 DIIS
@DF-RKS iter  41:  -711.30912925940061    7.45213e-05   1.25729e-05 DIIS
@DF-RKS iter  42:  -711.30913625848518   -6.99908e-06   1.37150e-05 DIIS
@DF-RKS iter  43:  -711.30915504535551   -1.87869e-05   1.53378e-05 DIIS
@DF-RKS iter  44:  -711.30914769229332    7.35306e-06   1.49531e-05 DIIS
@DF-RKS iter  45:  -711.30915152473654   -3.83244e-06   1.52618e-05 DIIS
@DF-RKS iter  46:  -711.30916008714019   -8.56240e-06   1.58613e-05 DIIS
@DF-RKS iter  47:  -711.30903691534104    1.23172e-04   1.91392e-05 DIIS
@DF-RKS iter  48:  -711.30909034553895   -5.34302e-05   1.50018e-05 DIIS
@DF-RKS iter  49:  -711.30911431416985   -2.39686e-05   1.31936e-05 DIIS
@DF-RKS iter  50:  -711.30912033660672   -6.02244e-06   1.19403e-05 DIIS
@DF-RKS iter  51:  -711.30917929046700   -5.89539e-05   1.33586e-05 DIIS
@DF-RKS iter  52:  -711.30914311858135    3.61719e-05   1.19789e-05 DIIS
@DF-RKS iter  53:  -711.30909416762506    4.89510e-05   1.24914e-05 DIIS
@DF-RKS iter  54:  -711.30908800179418    6.16583e-06   1.28235e-05 DIIS
@DF-RKS iter  55:  -711.30911386765126   -2.58659e-05   1.31752e-05 DIIS
@DF-RKS iter  56:  -711.30913888643056   -2.50188e-05   1.40574e-05 DIIS
@DF-RKS iter  57:  -711.30911865084443    2.02356e-05   1.41810e-05 DIIS
@DF-RKS iter  58:  -711.30907850844517    4.01424e-05   1.67327e-05 DIIS
@DF-RKS iter  59:  -711.30903378149935    4.47269e-05   1.87583e-05 DIIS
@DF-RKS iter  60:  -711.30904751141327   -1.37299e-05   1.83541e-05 DIIS
@DF-RKS iter  61:  -711.30908865553590   -4.11441e-05   1.45525e-05 DIIS
@DF-RKS iter  62:  -711.30929289406436   -2.04239e-04   2.56690e-05 DIIS
@DF-RKS iter  63:  -711.30929048527832    2.40879e-06   2.66716e-05 DIIS
@DF-RKS iter  64:  -711.30932378148191   -3.32962e-05   3.09917e-05 DIIS
@DF-RKS iter  65:  -711.30916560055175    1.58181e-04   1.38134e-05 DIIS
@DF-RKS iter  66:  -711.30919007992986   -2.44794e-05   1.59012e-05 DIIS
@DF-RKS iter  67:  -711.30917198298209    1.80969e-05   1.47877e-05 DIIS
@DF-RKS iter  68:  -711.30916482080386    7.16218e-06   1.36837e-05 DIIS
@DF-RKS iter  69:  -711.30918894199192   -2.41212e-05   1.49540e-05 DIIS
@DF-RKS iter  70:  -711.30914614167398    4.28003e-05   1.24856e-05 DIIS
@DF-RKS iter  71:  -711.30900200752819    1.44134e-04   2.07596e-05 DIIS
@DF-RKS iter  72:  -711.30908651285472   -8.45053e-05   1.44544e-05 DIIS
@DF-RKS iter  73:  -711.30914037095806   -5.38581e-05   1.34943e-05 DIIS
@DF-RKS iter  74:  -711.30918516512645   -4.47942e-05   1.65385e-05 DIIS
@DF-RKS iter  75:  -711.30916636505117    1.88001e-05   1.46260e-05 DIIS
@DF-RKS iter  76:  -711.30913806956437    2.82955e-05   1.34566e-05 DIIS
@DF-RKS iter  77:  -711.30913485176313    3.21780e-06   1.34029e-05 DIIS
@DF-RKS iter  78:  -711.30913292779735    1.92397e-06   1.35129e-05 DIIS
@DF-RKS iter  79:  -711.30914496081994   -1.20330e-05   1.31914e-05 DIIS
@DF-RKS iter  80:  -711.30913247551962    1.24853e-05   1.30548e-05 DIIS
@DF-RKS iter  81:  -711.30913892568981   -6.45017e-06   1.30688e-05 DIIS
@DF-RKS iter  82:  -711.30897992175983    1.59004e-04   2.06296e-05 DIIS
@DF-RKS iter  83:  -711.30914128584948   -1.61364e-04   1.57297e-05 DIIS
@DF-RKS iter  84:  -711.30911656367948    2.47222e-05   1.54367e-05 DIIS
@DF-RKS iter  85:  -711.30922445259876   -1.07889e-04   1.54710e-05 DIIS
@DF-RKS iter  86:  -711.30922858684414   -4.13425e-06   1.70813e-05 DIIS
@DF-RKS iter  87:  -711.30917012086002    5.84660e-05   1.38373e-05 DIIS
@DF-RKS iter  88:  -711.30919978883526   -2.96680e-05   1.70161e-05 DIIS
@DF-RKS iter  89:  -711.30922515372333   -2.53649e-05   1.89599e-05 DIIS
@DF-RKS iter  90:  -711.30919216460393    3.29891e-05   1.61462e-05 DIIS
@DF-RKS iter  91:  -711.30916650459471    2.56600e-05   1.50201e-05 DIIS
@DF-RKS iter  92:  -711.30916261168329    3.89291e-06   1.80729e-05 DIIS
@DF-RKS iter  93:  -711.30898700152954    1.75610e-04   2.43324e-05 DIIS
@DF-RKS iter  94:  -711.30913989620922   -1.52895e-04   1.43978e-05 DIIS
@DF-RKS iter  95:  -711.30917700518387   -3.71090e-05   1.65995e-05 DIIS
@DF-RKS iter  96:  -711.30917770955023   -7.04366e-07   1.66528e-05 DIIS
@DF-RKS iter  97:  -711.30917924508992   -1.53554e-06   1.61370e-05 DIIS
@DF-RKS iter  98:  -711.30918842640574   -9.18132e-06   1.44124e-05 DIIS
@DF-RKS iter  99:  -711.30920798328225   -1.95569e-05   1.61765e-05 DIIS
@DF-RKS iter 100:  -711.30920716919456    8.14088e-07   1.60231e-05 DIIS
@DF-RKS iter 101:  -711.30919637442514    1.07948e-05   1.67216e-05 DIIS
@DF-RKS iter 102:  -711.30915576286316    4.06116e-05   1.36104e-05 DIIS
@DF-RKS iter 103:  -711.30922571037320   -6.99475e-05   1.97482e-05 DIIS
@DF-RKS iter 104:  -711.30903345750460    1.92253e-04   1.67231e-05 DIIS
@DF-RKS iter 105:  -711.30902818697962    5.27052e-06   1.65775e-05 DIIS
@DF-RKS iter 106:  -711.30902601667958    2.17030e-06   1.71639e-05 DIIS
@DF-RKS iter 107:  -711.30901849595875    7.52072e-06   1.80999e-05 DIIS
@DF-RKS iter 108:  -711.30908455501537   -6.60591e-05   1.33598e-05 DIIS
@DF-RKS iter 109:  -711.30903705582898    4.74992e-05   1.43331e-05 DIIS
@DF-RKS iter 110:  -711.30904779612808   -1.07403e-05   1.23533e-05 DIIS
@DF-RKS iter 111:  -711.30900396307209    4.38331e-05   1.67973e-05 DIIS
@DF-RKS iter 112:  -711.30900649059413   -2.52752e-06   1.36606e-05 DIIS
@DF-RKS iter 113:  -711.30901751790077   -1.10273e-05   1.25903e-05 DIIS
@DF-RKS iter 114:  -711.30919336147258   -1.75844e-04   1.04126e-05 DIIS
@DF-RKS iter 115:  -711.30920667154680   -1.33101e-05   1.14759e-05 DIIS
@DF-RKS iter 116:  -711.30916107832047    4.55932e-05   1.00910e-05 DIIS
@DF-RKS iter 117:  -711.30912341499186    3.76633e-05   1.01037e-05 DIIS
@DF-RKS iter 118:  -711.30904440199618    7.90130e-05   1.25015e-05 DIIS
@DF-RKS iter 119:  -711.30898827479768    5.61272e-05   1.64643e-05 DIIS
@DF-RKS iter 120:  -711.30893725234944    5.10224e-05   2.27947e-05 DIIS
@DF-RKS iter 121:  -711.30898480084227   -4.75485e-05   1.99721e-05 DIIS
@DF-RKS iter 122:  -711.30908900594682   -1.04205e-04   1.34919e-05 DIIS
@DF-RKS iter 123:  -711.30911365070619   -2.46448e-05   1.18719e-05 DIIS
@DF-RKS iter 124:  -711.30918316779969   -6.95171e-05   1.54254e-05 DIIS
@DF-RKS iter 125:  -711.30924680629482   -6.36385e-05   2.11329e-05 DIIS
@DF-RKS iter 126:  -711.30908052232758    1.66284e-04   1.08187e-05 DIIS
@DF-RKS iter 127:  -711.30905075524413    2.97671e-05   1.32917e-05 DIIS
@DF-RKS iter 128:  -711.30902647603762    2.42792e-05   1.54577e-05 DIIS
@DF-RKS iter 129:  -711.30901254175626    1.39343e-05   1.60911e-05 DIIS
@DF-RKS iter 130:  -711.30901658242260   -4.04067e-06   1.53605e-05 DIIS
@DF-RKS iter 131:  -711.30906603605206   -4.94536e-05   1.16218e-05 DIIS
@DF-RKS iter 132:  -711.30905447231328    1.15637e-05   1.24923e-05 DIIS
@DF-RKS iter 133:  -711.30910030551729   -4.58332e-05   1.04738e-05 DIIS
@DF-RKS iter 134:  -711.30909698419975    3.32132e-06   1.08650e-05 DIIS
@DF-RKS iter 135:  -711.30911224233830   -1.52581e-05   1.10857e-05 DIIS
@DF-RKS iter 136:  -711.30915699166576   -4.47493e-05   1.04243e-05 DIIS
@DF-RKS iter 137:  -711.30915107122689    5.92044e-06   9.77045e-06 DIIS
@DF-RKS iter 138:  -711.30912397596455    2.70953e-05   9.53544e-06 DIIS
@DF-RKS iter 139:  -711.30909909201182    2.48840e-05   9.60439e-06 DIIS
@DF-RKS iter 140:  -711.30904590476655    5.31872e-05   1.32405e-05 DIIS
@DF-RKS iter 141:  -711.30902418203766    2.17227e-05   1.56842e-05 DIIS
@DF-RKS iter 142:  -711.30909784891617   -7.36669e-05   1.19339e-05 DIIS
@DF-RKS iter 143:  -711.30909233899342    5.50992e-06   1.24387e-05 DIIS
@DF-RKS iter 144:
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.1

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type optimization
UTC Datetime 2024-11-25 22:15 UTC

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

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 131058 15 105 7 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
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 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, 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 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, 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 1.9.1 release

Git: Rev {} zzzzzzz


D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole

Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour

-----------------------------------------------------------------------


Psi4 started on: Monday, 25 November 2024 06:04PM

Process ID: 977
Host:       openff-qca-qm-arm-nagl2-small-cd66b5f68-8qc4z
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory:     4.0 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, 8, 1.0], [0, 9, 1.0], [0, 10, 1.0], [1, 2, 1.0], [2, 3, 1.0],
[2, 11, 1.0], [2, 12, 1.0], [3, 4, 1.0], [3, 13, 1.0], [3, 14, 1.0], [4, 5, 1.0],
[4, 6, 1.0], [4, 7, 1.0], [5, 15, 1.0], [5, 16, 1.0], [5, 17, 1.0], [6, 18, 1.0],
[6, 19, 1.0], [6, 20, 1.0], [7, 21, 1.0], [7, 22, 1.0], [7, 23, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-4.47816186, -3.5759668399999995, 7.687529919999999, -2.21793028, -2.45239973, 6.77174374,
-2.37748094, -1.91311734, 4.144985029999999, 0.07399235, -0.72095452, 3.26688294, -3.379e-05,
1.374e-05, -3.965e-05, -3.01585548, 1.2038647299999998, -0.8085885, 0.6039540799999998,
-2.77561567, -1.76880211, 2.33781917, 2.29270331, -0.68959304, -4.28781391,
-3.9633591899999994, 9.70757282, -6.04830817, -2.26930151, 7.38620803, -4.841817659999999,
-5.32986916, 6.66121989, -2.7783649, -3.6685733699999994, 3.12831465, -3.94615691,
-0.5959553099999999, 3.8605500500000005, 0.41818646, 1.06273846, 4.25179142, 1.68133911,
-1.98883967, 3.55083043, -3.0035308, 1.62765455, -2.8186128299999997, -3.33150946,
2.90125037, 0.30356516, -4.40714592, -0.24073761, -0.36497725, 0.54641262, -2.27508269,
-3.7603448299999997, -0.85710907, -4.143063, -1.30710449, 2.46190557, -3.46876013,
-1.23301989, 2.24684721, 2.6955343, -2.70193836, 4.161960239999999, 1.5017574, -0.17511257,
1.9186955399999999, 3.96929423, 0.42075342],
'id': 123951250,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]',
'molecular_formula': 'C6H16OS',
'molecule_hash': '8af16d6249650fb12ef52a88f9aab707f7ce1e47'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'C6H16OS',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['C', 'O', 'C', 'C', 'S', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------

Scratch directory: /fscratch/tmpkhfszcm3_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=

Primary   basis highest AM E, G, H:  6, 6, 3
Auxiliary basis highest AM E, G, H:  7, 7, 4
Onebody   basis highest AM E, G, H:  -, -, -
Solid Harmonics ordering:            Gaussian

*** tstart() called on openff-qca-qm-arm-nagl2-small-cd66b5f68-8qc4z
*** at Mon Nov 25 18:04:34 2024

=> Loading Basis Set <=

Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3-4, 6-8 entry C          line    89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2           entry O          line   135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 5           entry S          line   355 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 9-24        entry H          line    11 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,   4096 MiB Core
---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Bohr), charge = 0, multiplicity = 1:

Center              X                  Y                   Z               Mass
------------   -----------------  -----------------  -----------------  -----------------
C           -4.478161860000    -3.575966840000     7.687529920000    12.000000000000
O           -2.217930280000    -2.452399730000     6.771743740000    15.994914619570
C           -2.377480940000    -1.913117340000     4.144985030000    12.000000000000
C            0.073992350000    -0.720954520000     3.266882940000    12.000000000000
S           -0.000033790000     0.000013740000    -0.000039650000    31.972071174400
C           -3.015855480000     1.203864730000    -0.808588500000    12.000000000000
C            0.603954080000    -2.775615670000    -1.768802110000    12.000000000000
C            2.337819170000     2.292703310000    -0.689593040000    12.000000000000
H           -4.287813910000    -3.963359190000     9.707572820000     1.007825032230
H           -6.048308170000    -2.269301510000     7.386208030000     1.007825032230
H           -4.841817660000    -5.329869160000     6.661219890000     1.007825032230
H           -2.778364900000    -3.668573370000     3.128314650000     1.007825032230
H           -3.946156910000    -0.595955310000     3.860550050000     1.007825032230
H            0.418186460000     1.062738460000     4.251791420000     1.007825032230
H            1.681339110000    -1.988839670000     3.550830430000     1.007825032230
H           -3.003530800000     1.627654550000    -2.818612830000     1.007825032230
H           -3.331509460000     2.901250370000     0.303565160000     1.007825032230
H           -4.407145920000    -0.240737610000    -0.364977250000     1.007825032230
H            0.546412620000    -2.275082690000    -3.760344830000     1.007825032230
H           -0.857109070000    -4.143063000000    -1.307104490000     1.007825032230
H            2.461905570000    -3.468760130000    -1.233019890000     1.007825032230
H            2.246847210000     2.695534300000    -2.701938360000     1.007825032230
H            4.161960240000     1.501757400000    -0.175112570000     1.007825032230
H            1.918695540000     3.969294230000     0.420753420000     1.007825032230

Running in c1 symmetry.

Rotational constants: A =      0.10698  B =      0.01895  C =      0.01881 [cm^-1]
Rotational constants: A =   3207.04164  B =    568.15285  C =    563.97701 [MHz]
Nuclear repulsion =  519.899345038621732

Charge       = 0
Multiplicity = 1
Electrons    = 76
Nalpha       = 38
Nbeta        = 38

==> 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: 82
Number of basis functions: 148
Number of Cartesian functions: 156
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           =         503804
Total Blocks           =           3655
Max Points             =            256
Max Functions          =            144
Weights Tolerance      =       1.00E-15

=> Loading Basis Set <=

Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3-4, 6-8 entry C          line   192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2           entry O          line   312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 5           entry S          line   897 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 9-24        entry H          line    12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs

==> Integral Setup <==

DFHelper Memory: AOs need 0.157 GiB; user supplied 1.416 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]:              1450
Algorithm:                 Core
Schwarz Cutoff:           1E-12
Mask sparsity (%):       5.2593
Fitting Condition:        1E-10

=> Auxiliary Basis Set <=

Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 309
Number of basis functions: 943
Number of Cartesian functions: 1102
Spherical Harmonics?: true
Max angular momentum: 4

Cached 100.0% of DFT collocation blocks in 1.584 [GiB].

Minimum eigenvalue in the overlap matrix is 3.6551547029E-03.
Reciprocal condition number of the overlap matrix is 5.8777657121E-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        148     148
-------------------------
Total     148     148
-------------------------

==> Iterations <==

Total Energy        Delta E     RMS |[F,P]|

@DF-RKS iter SAD:  -711.21491374017648   -7.11215e+02   0.00000e+00
@DF-RKS iter   1:  -710.32900871775337    8.85905e-01   8.76734e-03 ADIIS/DIIS
@DF-RKS iter   2:  -709.26101734729014    1.06799e+00   1.28920e-02 ADIIS/DIIS
@DF-RKS iter   3:  -711.18843507669817   -1.92742e+00   3.14719e-03 ADIIS/DIIS
@DF-RKS iter   4:  -711.27874427728671   -9.03092e-02   1.56486e-03 ADIIS/DIIS
@DF-RKS iter   5:  -711.30188788147075   -2.31436e-02   7.29771e-04 ADIIS/DIIS
@DF-RKS iter   6:  -711.30771548375299   -5.82760e-03   2.37897e-04 ADIIS/DIIS
@DF-RKS iter   7:  -711.30837235677814   -6.56873e-04   1.15634e-04 ADIIS/DIIS
@DF-RKS iter   8:  -711.30865731123674   -2.84954e-04   8.82247e-05 DIIS
@DF-RKS iter   9:  -711.30887438516424   -2.17074e-04   6.45935e-05 DIIS
@DF-RKS iter  10:  -711.30908627877170   -2.11894e-04   6.27744e-05 DIIS
@DF-RKS iter  11:  -711.30866614486251    4.20134e-04   6.03258e-05 DIIS
@DF-RKS iter  12:  -711.30846205969385    2.04085e-04   5.46452e-05 DIIS
@DF-RKS iter  13:  -711.30840212780356    5.99319e-05   5.12811e-05 DIIS
@DF-RKS iter  14:  -711.30839542942738    6.69838e-06   3.79748e-05 DIIS
@DF-RKS iter  15:  -711.30839917758021   -3.74815e-06   2.05153e-05 DIIS
@DF-RKS iter  16:  -711.30833651273133    6.26648e-05   2.36831e-05 DIIS
@DF-RKS iter  17:  -711.30831996315726    1.65496e-05   2.06581e-05 DIIS
@DF-RKS iter  18:  -711.30826309964857    5.68635e-05   2.90231e-05 DIIS
@DF-RKS iter  19:  -711.30834833196195   -8.52323e-05   1.64274e-05 DIIS
@DF-RKS iter  20:  -711.30836745165811   -1.91197e-05   1.95528e-05 DIIS
@DF-RKS iter  21:  -711.30840630941157   -3.88578e-05   1.55168e-05 DIIS
@DF-RKS iter  22:  -711.30844878468588   -4.24753e-05   1.53730e-05 DIIS
@DF-RKS iter  23:  -711.30833598088486    1.12804e-04   1.39403e-05 DIIS
@DF-RKS iter  24:  -711.30822753059510    1.08450e-04   2.39754e-05 DIIS
@DF-RKS iter  25:  -711.30830983677731   -8.23062e-05   1.62100e-05 DIIS
@DF-RKS iter  26:  -711.30836425749169   -5.44207e-05   1.36140e-05 DIIS
@DF-RKS iter  27:  -711.30844984081727   -8.55833e-05   1.62636e-05 DIIS
@DF-RKS iter  28:  -711.30838216788629    6.76729e-05   1.42723e-05 DIIS
@DF-RKS iter  29:  -711.30834243555557    3.97323e-05   1.55832e-05 DIIS
@DF-RKS iter  30:  -711.30827148500032    7.09506e-05   2.11003e-05 DIIS
@DF-RKS iter  31:  -711.30839435463918   -1.22870e-04   1.41667e-05 DIIS
@DF-RKS iter  32:  -711.30828338211086    1.10973e-04   2.02838e-05 DIIS
@DF-RKS iter  33:  -711.30838314973244   -9.97676e-05   1.55690e-05 DIIS
@DF-RKS iter  34:  -711.30835872611328    2.44236e-05   1.55038e-05 DIIS
@DF-RKS iter  35:  -711.30840649226184   -4.77661e-05   1.53514e-05 DIIS
@DF-RKS iter  36:  -711.30830454593695    1.01946e-04   1.86652e-05 DIIS
@DF-RKS iter  37:  -711.30836820882155   -6.36629e-05   1.54845e-05 DIIS
@DF-RKS iter  38:  -711.30871766757355   -3.49459e-04   4.93503e-05 DIIS
@DF-RKS iter  39:  -711.30863034803485    8.73195e-05   3.81021e-05 DIIS
@DF-RKS iter  40:  -711.30848887722027    1.41471e-04   2.02274e-05 DIIS
@DF-RKS iter  41:  -711.30867408605070   -1.85209e-04   4.17776e-05 DIIS
@DF-RKS iter  42:  -711.30882794911122   -1.53863e-04   7.09233e-05 DIIS
@DF-RKS iter  43:  -711.30822742482269    6.00524e-04   2.42105e-05 DIIS
@DF-RKS iter  44:  -711.30820670552396    2.07193e-05   2.56443e-05 DIIS
@DF-RKS iter  45:  -711.30822917149726   -2.24660e-05   2.28537e-05 DIIS
@DF-RKS iter  46:  -711.30826108172073   -3.19102e-05   2.19299e-05 DIIS
@DF-RKS iter  47:  -711.30832658405552   -6.55023e-05   1.56642e-05 DIIS
@DF-RKS iter  48:  -711.30834461922120   -1.80352e-05   1.55927e-05 DIIS
@DF-RKS iter  49:  -711.30831892915626    2.56901e-05   1.72340e-05 DIIS
@DF-RKS iter  50:  -711.30821667493785    1.02254e-04   2.55584e-05 DIIS
@DF-RKS iter  51:  -711.30820094952946    1.57254e-05   2.75569e-05 DIIS
@DF-RKS iter  52:  -711.30845525154200   -2.54302e-04   1.70594e-05 DIIS
@DF-RKS iter  53:  -711.30848230306765   -2.70515e-05   1.81938e-05 DIIS
@DF-RKS iter  54:  -711.30851445105975   -3.21480e-05   2.00850e-05 DIIS
@DF-RKS iter  55:  -711.30843299327682    8.14578e-05   1.67612e-05 DIIS
@DF-RKS iter  56:  -711.30836084583632    7.21474e-05   1.98068e-05 DIIS
@DF-RKS iter  57:  -711.30836240831218   -1.56248e-06   2.00438e-05 DIIS
@DF-RKS iter  58:  -711.30836986518011   -7.45687e-06   1.97592e-05 DIIS
@DF-RKS iter  59:  -711.30837176312332   -1.89794e-06   1.98496e-05 DIIS
@DF-RKS iter  60:  -711.30837139673235    3.66391e-07   2.19528e-05 DIIS
@DF-RKS iter  61:  -711.30841342323072   -4.20265e-05   2.29829e-05 DIIS
@DF-RKS iter  62:  -711.30838950540453    2.39178e-05   2.40360e-05 DIIS
@DF-RKS iter  63:  -711.30824433684620    1.45169e-04   3.57167e-05 DIIS
@DF-RKS iter  64:  -711.30794429917876    3.00038e-04   5.76137e-05 DIIS
@DF-RKS iter  65:  -711.30826965344943   -3.25354e-04   1.87187e-05 DIIS
@DF-RKS iter  66:  -711.30819768917843    7.19643e-05   2.48470e-05 DIIS
@DF-RKS iter  67:  -711.30821464904921   -1.69599e-05   2.35360e-05 DIIS
@DF-RKS iter  68:  -711.30826829167881   -5.36426e-05   1.93569e-05 DIIS
@DF-RKS iter  69:  -711.30830900097828   -4.07093e-05   1.56697e-05 DIIS
@DF-RKS iter  70:  -711.30835760875027   -4.86078e-05   1.46205e-05 DIIS
@DF-RKS iter  71:  -711.30851416912321   -1.56560e-04   2.73996e-05 DIIS
@DF-RKS iter  72:  -711.30847136378816    4.28053e-05   2.48832e-05 DIIS
@DF-RKS iter  73:  -711.30849909579956   -2.77320e-05   2.81335e-05 DIIS
@DF-RKS iter  74:  -711.30832081670280    1.78279e-04   1.95497e-05 DIIS
@DF-RKS iter  75:  -711.30832139879874   -5.82096e-07   2.02795e-05 DIIS
@DF-RKS iter  76:  -711.30835605642221   -3.46576e-05   1.96957e-05 DIIS
@DF-RKS iter  77:  -711.30839852537440   -4.24690e-05   2.39757e-05 DIIS
@DF-RKS iter  78:  -711.30841814537030   -1.96200e-05   2.51003e-05 DIIS
@DF-RKS iter  79:  -711.30840553313328    1.26122e-05   2.45588e-05 DIIS
@DF-RKS iter  80:  -711.30838212435265    2.34088e-05   2.42268e-05 DIIS
@DF-RKS iter  81:  -711.30828601615099    9.61082e-05   2.79535e-05 DIIS
@DF-RKS iter  82:  -711.30827198845839    1.40277e-05   2.70725e-05 DIIS
@DF-RKS iter  83:  -711.30840037054691   -1.28382e-04   1.54397e-05 DIIS
@DF-RKS iter  84:  -711.30844351910764   -4.31486e-05   1.84084e-05 DIIS
@DF-RKS iter  85:  -711.30845453646498   -1.10174e-05   1.89004e-05 DIIS
@DF-RKS iter  86:  -711.30843506651331    1.94700e-05   1.48232e-05 DIIS
@DF-RKS iter  87:  -711.30837860279826    5.64637e-05   1.48717e-05 DIIS
@DF-RKS iter  88:  -711.30837093714490    7.66565e-06   1.45517e-05 DIIS
@DF-RKS iter  89:  -711.30832820586215    4.27313e-05   1.54550e-05 DIIS
@DF-RKS iter  90:  -711.30833502027201   -6.81441e-06   1.44765e-05 DIIS
@DF-RKS iter  91:  -711.30847949928034   -1.44479e-04   1.15167e-05 DIIS
@DF-RKS iter  92:  -711.30846406320779    1.54361e-05   1.48399e-05 DIIS
@DF-RKS iter  93:  -711.30783049819649    6.33565e-04   5.88591e-05 DIIS
@DF-RKS iter  94:  -711.30846630360736   -6.35805e-04   1.40089e-05 DIIS
@DF-RKS iter  95:  -711.30840797737994    5.83262e-05   1.21154e-05 DIIS
@DF-RKS iter  96:  -711.30848178812755   -7.38107e-05   1.63949e-05 DIIS
@DF-RKS iter  97:  -711.30847224377737    9.54435e-06   1.60575e-05 DIIS
@DF-RKS iter  98:  -711.30843679580482    3.54480e-05   1.36730e-05 DIIS
@DF-RKS iter  99:  -711.30829618267558    1.40613e-04   2.03388e-05 DIIS
@DF-RKS iter 100:  -711.30832565117748   -2.94685e-05   1.74983e-05 DIIS
@DF-RKS iter 101:  -711.30835744790602   -3.17967e-05   1.77498e-05 DIIS
@DF-RKS iter 102:  -711.30832986858888    2.75793e-05   2.03776e-05 DIIS
@DF-RKS iter 103:  -711.30835901602620   -2.91474e-05   1.85142e-05 DIIS
@DF-RKS iter 104:  -711.30836631058310   -7.29456e-06   1.97585e-05 DIIS
@DF-RKS iter 105:  -711.30838096878483   -1.46582e-05   1.93868e-05 DIIS
@DF-RKS iter 106:  -711.30837939724302    1.57154e-06   1.98210e-05 DIIS
@DF-RKS iter 107:  -711.30880592420954   -4.26527e-04   6.53141e-05 DIIS
@DF-RKS iter 108:  -711.30851414395829    2.91780e-04   3.09111e-05 DIIS
@DF-RKS iter 109:  -711.30852890735991   -1.47634e-05   3.68199e-05 DIIS
@DF-RKS iter 110:  -711.30887678250394   -3.47875e-04   1.08082e-04 ADIIS/DIIS
@DF-RKS iter 111:  -711.30839725235114    4.79530e-04   2.68287e-05 DIIS
@DF-RKS iter 112:  -711.30838268949935    1.45629e-05   2.64907e-05 DIIS
@DF-RKS iter 113:  -711.30821910817508    1.63581e-04   3.52946e-05 DIIS
@DF-RKS iter 114:  -711.30843223619104   -2.13128e-04   2.55827e-05 DIIS
@DF-RKS iter 115:  -711.30840637310405    2.58631e-05   2.25612e-05 DIIS
@DF-RKS iter 116:  -711.30847508470060   -6.87116e-05   2.60706e-05 DIIS
@DF-RKS iter 117:  -711.30851623943954   -4.11547e-05   3.02638e-05 DIIS
@DF-RKS iter 118:  -711.30850906245109    7.17699e-06   2.74611e-05 DIIS
@DF-RKS iter 119:  -711.30851254358959   -3.48114e-06   2.74745e-05 DIIS
@DF-RKS iter 120:  -711.30860668487537   -9.41413e-05   4.21729e-05 DIIS
@DF-RKS iter 121:  -711.30854724892015    5.94360e-05   3.08574e-05 DIIS
@DF-RKS iter 122:  -711.30843544953291    1.11799e-04   2.22671e-05 DIIS
@DF-RKS iter 123:  -711.30842611119874    9.33833e-06   2.13549e-05 DIIS
@DF-RKS iter 124:  -711.30792193142895    5.04180e-04   6.17554e-05 DIIS
@DF-RKS iter 125:  -711.30841974951727   -4.97818e-04   1.87289e-05 DIIS
@DF-RKS iter 126:  -711.30844010893486   -2.03594e-05   1.94588e-05 DIIS
@DF-RKS iter 127:  -711.30844177307790   -1.66414e-06   1.95532e-05 DIIS
@DF-RKS iter 128:  -711.30845378966478   -1.20166e-05   2.04369e-05 DIIS
@DF-RKS iter 129:  -711.30843092769589    2.28620e-05   2.00435e-05 DIIS
@DF-RKS iter 130:  -711.30840164215067    2.92855e-05   1.92726e-05 DIIS
@DF-RKS iter 131:  -711.30833372365873    6.79185e-05   1.81732e-05 DIIS
@DF-RKS iter 132:  -711.30831682267115    1.69010e-05   1.78817e-05 DIIS
@DF-RKS iter 133:  -711.30839645107415   -7.96284e-05   1.41706e-05 DIIS
@DF-RKS iter 134:  -711.30834749391897    4.89572e-05   1.70691e-05 DIIS
@DF-RKS iter 135:  -711.30820786258812    1.39631e-04   3.14322e-05 DIIS
@DF-RKS iter 136:  -711.30821944710488   -1.15845e-05   2.81646e-05 DIIS
@DF-RKS iter 137:  -711.30825140600405   -3.19589e-05   1.87479e-05 DIIS
@DF-RKS iter 138:  -711.30830726307408   -5.58571e-05   1.47477e-05 DIIS
@DF-RKS iter 139:  -711.30841984852634   -1.12585e-04   1.10841e-05 DIIS
@DF-RKS iter 140:  -711.30862694162192   -2.07093e-04   2.90697e-05 DIIS
@DF-RKS iter 141:  -711.30839644946855    2.30492e-04   1.37776e-05 DIIS
@DF-RKS iter 142:  -711.30835018929997    4.62602e-05   1.65821e-05 DIIS
@DF-RKS iter 143:  -711.30827827429528    7.19150e-05   2.27868e-05 DIIS
@DF-RKS iter 144:  -711.30831179525740   -3.35210e-05   2.15115e-05 DIIS
@DF-RKS iter 145:  -711.30833269621371   -2.09010e-05   2.20666e-05 DIIS
@DF-RKS iter 146:  -711.30833379490230   -1.09869e-06   2.17080e-05 DIIS
@DF-RKS iter 147:  -711.30832120500111    1.25899e-05   2.68126e-05 DIIS
@DF-RKS iter 148:  -711.30838453002355   -6.33250e-05   2.43769e-05 DIIS
@DF-RKS iter 149:  -711.30839322589657   -8.69587e-06   2.56854e-05 DIIS
@DF-RKS iter 150:  -711.30826339032240    1.29836e-04   2.93011e-05 DIIS
@DF-RKS iter 151:  -711.30840274439936   -1.39354e-04   1.24318e-05 DIIS
@DF-RKS iter 152:  -711.30849055420163   -8.78098e-05   1.73282e-05 DIIS
@DF-RKS iter 153:  -711.30837196920197    1.18585e-04   1.33408e-05 DIIS
@DF-RKS iter 154:  -711.30826899858698    1.02971e-04   2.09012e-05 DIIS
@DF-RKS iter 155:  -711.30831743039039   -4.84318e-05   1.75870e-05 DIIS
@DF-RKS iter 156:  -711.30839208960356   -7.46592e-05   1.83791e-05 DIIS
@DF-RKS iter 157:  -711.30835788033710    3.42093e-05   1.85010e-05 DIIS
@DF-RKS iter 158:  -711.30835429962929    3.58071e-06   1.92392e-05 DIIS
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@DF-RKS iter 161:  -711.30835092148561    9.03390e-08   1.93284e-05 DIIS
@DF-RKS iter 162:  -711.30847769137142   -1.26770e-04   1.86760e-05 DIIS
@DF-RKS iter 163:  -711.30859894065304   -1.21249e-04   3.08120e-05 DIIS
@DF-RKS iter 164:  -711.30838845086168    2.10490e-04   2.28439e-05 DIIS
@DF-RKS iter 165:  -711.30835041007754    3.80408e-05   2.79350e-05 DIIS
@DF-RKS iter 166:  -711.30834272742970    7.68265e-06   2.75900e-05 DIIS
@DF-RKS iter 167:  -711.30824832809208    9.43993e-05   3.42891e-05 DIIS
@DF-RKS iter 168:  -711.30827056683597   -2.22387e-05   3.06745e-05 DIIS
@DF-RKS iter 169:  -711.30834757486980   -7.70080e-05   2.08526e-05 DIIS
@DF-RKS iter 170:  -711.30834822498878   -6.50119e-07   2.06482e-05 DIIS
@DF-RKS iter 171:  -711.30834193520445    6.28978e-06   2.04882e-05 DIIS
@DF-RKS iter 172:  -711.30834108355646    8.51648e-07   1.92983e-05 DIIS
@DF-RKS iter 173:  -711.30832342492158    1.76586e-05   1.88177e-05 DIIS
@DF-RKS iter 174:  -711.30846164586092   -1.38221e-04   1.57656e-05 DIIS
@DF-RKS iter 175:  -711.30837418383203    8.74620e-05   1.71704e-05 DIIS
@DF-RKS iter 176:  -711.30836582590393    8.35793e-06   1.57177e-05 DIIS
@DF-RKS iter 177:  -711.30833770681454    2.81191e-05   1.75230e-05 DIIS
@DF-RKS iter 178:  -711.30838702625522   -4.93194e-05   1.80831e-05 DIIS
@DF-RKS iter 179:  -711.30870066239049   -3.13636e-04   4.35095e-05 DIIS
@DF-RKS iter 180:  -711.30870592032227   -5.25793e-06   4.84070e-05 DIIS
@DF-RKS iter 181:  -711.30856403510359    1.41885e-04   2.90483e-05 DIIS
@DF-RKS iter 182:  -711.30837257677638    1.91458e-04   2.04912e-05 DIIS
@DF-RKS iter 183:  -711.30844789356979   -7.53168e-05   2.50281e-05 DIIS
@DF-RKS iter 184:  -711.30847649385851   -2.86003e-05   2.80609e-05 DIIS
@DF-RKS iter 185:  -711.30849451757695   -1.80237e-05   2.79204e-05 DIIS
@DF-RKS iter 186:  -711.30843978456073    5.47330e-05   2.75592e-05 DIIS
@DF-RKS iter 187:  -711.30820258468952    2.37200e-04   3.77389e-05 DIIS
@DF-RKS iter 188:  -711.30828954489914   -8.69602e-05   2.88570e-05 DIIS
@DF-RKS iter 189:  -711.30834124874411   -5.17038e-05   2.05477e-05 DIIS
@DF-RKS iter 190:  -711.30838042609491   -3.91774e-05   1.51915e-05 DIIS
@DF-RKS iter 191:  -711.30837493652893    5.48957e-06   1.52176e-05 DIIS
@DF-RKS iter 192:  -711.30838667934233   -1.17428e-05   1.45692e-05 DIIS
@DF-RKS iter 193:  -711.30838283685694    3.84249e-06   1.54554e-05 DIIS
@DF-RKS iter 194:  -711.30840425608835   -2.14192e-05   1.52507e-05 DIIS
@DF-RKS iter 195:  -711.30841234212085   -8.08603e-06   1.57170e-05 DIIS
@DF-RKS iter 196:  -711.30854135767299   -1.29016e-04   2.18543e-05 DIIS
@DF-RKS iter 197:  -711.30839002135349    1.51336e-04   1.67649e-05 DIIS
@DF-RKS iter 198:  -711.30815074550890    2.39276e-04   3.98476e-05 DIIS
@DF-RKS iter 199:  -711.30829521673900   -1.44471e-04   2.35091e-05 DIIS
@DF-RKS iter 200:  -711.30829217980477    3.03693e-06   2.26973e-05 DIIS

PsiException: Could not converge SCF iterations in 200 iterations.

Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, 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 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, 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 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{139013586}
-------------------------------------
-------------------------------------
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 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, 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 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, 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 1.9.1 release

Git: Rev {} zzzzzzz


D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole

Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour

-----------------------------------------------------------------------


Psi4 started on: Monday, 25 November 2024 06:02PM

Process ID: 942
Host:       openff-qca-qm-arm-nagl2-small-cd66b5f68-8qc4z
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory:     4.0 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, 8, 1.0], [0, 9, 1.0], [0, 10, 1.0], [1, 2, 1.0], [2, 3, 1.0],
[2, 11, 1.0], [2, 12, 1.0], [3, 4, 1.0], [3, 13, 1.0], [3, 14, 1.0], [4, 5, 1.0],
[4, 6, 1.0], [4, 7, 1.0], [5, 15, 1.0], [5, 16, 1.0], [5, 17, 1.0], [6, 18, 1.0],
[6, 19, 1.0], [6, 20, 1.0], [7, 21, 1.0], [7, 22, 1.0], [7, 23, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-2.43513279, 2.39623289, 8.95922523, -1.17657585, 0.59169619, 7.41994085, -1.29219897,
1.2593875199999998, 4.82052487, 0.07399235, -0.72095452, 3.26688294, -3.379e-05, 1.374e-05,
-3.965e-05, -3.01585548, 1.2038647299999998, -0.8085885, 0.6039540799999998, -2.77561567,
-1.76880211, 2.33781917, 2.29270331, -0.68959304, -2.30827373, 1.8232486499999998,
10.939748949999998, -1.52660703, 4.23483648, 8.71913026, -4.4138541, 2.53148336,
8.386422899999998, -3.27666992, 1.42878216, 4.26452745, -0.36948223, 3.09622993, 4.59432338,
2.06832722, -0.82480724, 3.79784308, -0.7949236099999999, -2.58460744, 3.47546223,
-3.0035308, 1.62765455, -2.8186128299999997, -3.33150946, 2.90125037, 0.30356516,
-4.40714592, -0.24073761, -0.36497725, 0.54641262, -2.27508269, -3.7603448299999997,
-0.85710907, -4.143063, -1.30710449, 2.46190557, -3.46876013, -1.23301989, 2.24684721,
2.6955343, -2.70193836, 4.161960239999999, 1.5017574, -0.17511257, 1.9186955399999999,
3.96929423, 0.42075342],
'id': 123951278,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]',
'molecular_formula': 'C6H16OS',
'molecule_hash': '8dbf3294a7b1d0f18bd2d1220f788beaf53e866f'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'C6H16OS',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['C', 'O', 'C', 'C', 'S', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------

Scratch directory: /fscratch/tmpg5id2qs4_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=

Primary   basis highest AM E, G, H:  6, 6, 3
Auxiliary basis highest AM E, G, H:  7, 7, 4
Onebody   basis highest AM E, G, H:  -, -, -
Solid Harmonics ordering:            Gaussian

*** tstart() called on openff-qca-qm-arm-nagl2-small-cd66b5f68-8qc4z
*** at Mon Nov 25 18:02:44 2024

=> Loading Basis Set <=

Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3-4, 6-8 entry C          line    89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2           entry O          line   135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 5           entry S          line   355 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 9-24        entry H          line    11 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,   4096 MiB Core
---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Bohr), charge = 0, multiplicity = 1:

Center              X                  Y                   Z               Mass
------------   -----------------  -----------------  -----------------  -----------------
C           -2.435132790000     2.396232890000     8.959225230000    12.000000000000
O           -1.176575850000     0.591696190000     7.419940850000    15.994914619570
C           -1.292198970000     1.259387520000     4.820524870000    12.000000000000
C            0.073992350000    -0.720954520000     3.266882940000    12.000000000000
S           -0.000033790000     0.000013740000    -0.000039650000    31.972071174400
C           -3.015855480000     1.203864730000    -0.808588500000    12.000000000000
C            0.603954080000    -2.775615670000    -1.768802110000    12.000000000000
C            2.337819170000     2.292703310000    -0.689593040000    12.000000000000
H           -2.308273730000     1.823248650000    10.939748950000     1.007825032230
H           -1.526607030000     4.234836480000     8.719130260000     1.007825032230
H           -4.413854100000     2.531483360000     8.386422900000     1.007825032230
H           -3.276669920000     1.428782160000     4.264527450000     1.007825032230
H           -0.369482230000     3.096229930000     4.594323380000     1.007825032230
H            2.068327220000    -0.824807240000     3.797843080000     1.007825032230
H           -0.794923610000    -2.584607440000     3.475462230000     1.007825032230
H           -3.003530800000     1.627654550000    -2.818612830000     1.007825032230
H           -3.331509460000     2.901250370000     0.303565160000     1.007825032230
H           -4.407145920000    -0.240737610000    -0.364977250000     1.007825032230
H            0.546412620000    -2.275082690000    -3.760344830000     1.007825032230
H           -0.857109070000    -4.143063000000    -1.307104490000     1.007825032230
H            2.461905570000    -3.468760130000    -1.233019890000     1.007825032230
H            2.246847210000     2.695534300000    -2.701938360000     1.007825032230
H            4.161960240000     1.501757400000    -0.175112570000     1.007825032230
H            1.918695540000     3.969294230000     0.420753420000     1.007825032230

Running in c1 symmetry.

Rotational constants: A =      0.10698  B =      0.01895  C =      0.01881 [cm^-1]
Rotational constants: A =   3207.03755  B =    568.15298  C =    563.97778 [MHz]
Nuclear repulsion =  519.901493683675085

Charge       = 0
Multiplicity = 1
Electrons    = 76
Nalpha       = 38
Nbeta        = 38

==> 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: 82
Number of basis functions: 148
Number of Cartesian functions: 156
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           =         503783
Total Blocks           =           3653
Max Points             =            256
Max Functions          =            143
Weights Tolerance      =       1.00E-15

=> Loading Basis Set <=

Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3-4, 6-8 entry C          line   192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2           entry O          line   312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 5           entry S          line   897 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 9-24        entry H          line    12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs

==> Integral Setup <==

DFHelper Memory: AOs need 0.157 GiB; user supplied 1.410 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]:              1443
Algorithm:                 Core
Schwarz Cutoff:           1E-12
Mask sparsity (%):       5.4785
Fitting Condition:        1E-10

=> Auxiliary Basis Set <=

Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 309
Number of basis functions: 943
Number of Cartesian functions: 1102
Spherical Harmonics?: true
Max angular momentum: 4

Cached 100.0% of DFT collocation blocks in 1.590 [GiB].

Minimum eigenvalue in the overlap matrix is 3.6903596505E-03.
Reciprocal condition number of the overlap matrix is 5.9346886630E-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        148     148
-------------------------
Total     148     148
-------------------------

==> Iterations <==

Total Energy        Delta E     RMS |[F,P]|

@DF-RKS iter SAD:  -711.21528251661834   -7.11215e+02   0.00000e+00
@DF-RKS iter   1:  -710.32902658242438    8.86256e-01   8.76716e-03 DIIS/ADIIS
@DF-RKS iter   2:  -709.25966053065315    1.06937e+00   1.28964e-02 DIIS/ADIIS
@DF-RKS iter   3:  -711.18838832597351   -1.92873e+00   3.14811e-03 DIIS/ADIIS
@DF-RKS iter   4:  -711.27881700600415   -9.04287e-02   1.56130e-03 DIIS/ADIIS
@DF-RKS iter   5:  -711.30182521622714   -2.30082e-02   7.29044e-04 DIIS/ADIIS
@DF-RKS iter   6:  -711.30765205157923   -5.82684e-03   2.37082e-04 DIIS/ADIIS
@DF-RKS iter   7:  -711.30830923143913   -6.57180e-04   1.14524e-04 DIIS/ADIIS
@DF-RKS iter   8:  -711.30859818197291   -2.88951e-04   8.84527e-05 DIIS
@DF-RKS iter   9:  -711.30882309577930   -2.24914e-04   6.49692e-05 DIIS
@DF-RKS iter  10:  -711.30902764497023   -2.04549e-04   6.36807e-05 DIIS
@DF-RKS iter  11:  -711.30857696306680    4.50682e-04   6.02126e-05 DIIS
@DF-RKS iter  12:  -711.30838411940840    1.92844e-04   5.44448e-05 DIIS
@DF-RKS iter  13:  -711.30832436331184    5.97561e-05   5.05373e-05 DIIS
@DF-RKS iter  14:  -711.30831604136370    8.32195e-06   3.59757e-05 DIIS
@DF-RKS iter  15:  -711.30831685714884   -8.15785e-07   1.95713e-05 DIIS
@DF-RKS iter  16:  -711.30825719765130    5.96595e-05   2.33800e-05 DIIS
@DF-RKS iter  17:  -711.30824367308549    1.35246e-05   1.99958e-05 DIIS
@DF-RKS iter  18:  -711.30819569086600    4.79822e-05   2.71413e-05 DIIS
@DF-RKS iter  19:  -711.30827240321025   -7.67123e-05   1.56732e-05 DIIS
@DF-RKS iter  20:  -711.30829329060589   -2.08874e-05   1.89350e-05 DIIS
@DF-RKS iter  21:  -711.30833083043319   -3.75398e-05   1.52495e-05 DIIS
@DF-RKS iter  22:  -711.30837261336058   -4.17829e-05   1.50613e-05 DIIS
@DF-RKS iter  23:  -711.30828496381014    8.76496e-05   1.21905e-05 DIIS
@DF-RKS iter  24:  -711.30818766422703    9.72996e-05   1.99838e-05 DIIS
@DF-RKS iter  25:  -711.30819086785539   -3.20363e-06   1.89885e-05 DIIS
@DF-RKS iter  26:  -711.30823426224276   -4.33944e-05   1.53896e-05 DIIS
@DF-RKS iter  27:  -711.30832236367712   -8.81014e-05   1.33159e-05 DIIS
@DF-RKS iter  28:  -711.30828082055189    4.15431e-05   1.31698e-05 DIIS
@DF-RKS iter  29:  -711.30826002302888    2.07975e-05   1.38842e-05 DIIS
@DF-RKS iter  30:  -711.30821079181760    4.92312e-05   1.69378e-05 DIIS
@DF-RKS iter  31:  -711.30832165608160   -1.10864e-04   1.33963e-05 DIIS
@DF-RKS iter  32:  -711.30835465921427   -3.30031e-05   1.61283e-05 DIIS
@DF-RKS iter  33:  -711.30834688821221    7.77100e-06   1.61889e-05 DIIS
@DF-RKS iter  34:  -711.30836605828222   -1.91701e-05   1.84274e-05 DIIS
@DF-RKS iter  35:  -711.30829643003096    6.96283e-05   1.42920e-05 DIIS
@DF-RKS iter  36:  -711.30825311977401    4.33103e-05   1.65722e-05 DIIS
@DF-RKS iter  37:  -711.30831219033632   -5.90706e-05   1.52604e-05 DIIS
@DF-RKS iter  38:  -711.30832296958260   -1.07792e-05   1.52573e-05 DIIS
@DF-RKS iter  39:  -711.30837556015911   -5.25906e-05   1.94591e-05 DIIS
@DF-RKS iter  40:  -711.30824900184666    1.26558e-04   1.83984e-05 DIIS
@DF-RKS iter  41:  -711.30817737692746    7.16249e-05   2.22501e-05 DIIS
@DF-RKS iter  42:  -711.30815401249697    2.33644e-05   2.46005e-05 DIIS
@DF-RKS iter  43:  -711.30818374992589   -2.97374e-05   2.13895e-05 DIIS
@DF-RKS iter  44:  -711.30821213031913   -2.83804e-05   1.93687e-05 DIIS
@DF-RKS iter  45:  -711.30827773592875   -6.56056e-05   1.42980e-05 DIIS
@DF-RKS iter  46:  -711.30833766476394   -5.99288e-05   1.43239e-05 DIIS
@DF-RKS iter  47:  -711.30834417667916   -6.51192e-06   1.45870e-05 DIIS
@DF-RKS iter  48:  -711.30836899282076   -2.48161e-05   1.59251e-05 DIIS
@DF-RKS iter  49:  -711.30839964554514   -3.06527e-05   1.83373e-05 DIIS
@DF-RKS iter  50:  -711.30845883209611   -5.91866e-05   2.55992e-05 DIIS
@DF-RKS iter  51:  -711.30846804224268   -9.21015e-06   2.60167e-05 DIIS
@DF-RKS iter  52:  -711.30845516685554    1.28754e-05   2.51838e-05 DIIS
@DF-RKS iter  53:  -711.30844379861821    1.13682e-05   2.28982e-05 DIIS
@DF-RKS iter  54:  -711.30827093597929    1.72863e-04   1.12023e-05 DIIS
@DF-RKS iter  55:  -711.30816106132795    1.09875e-04   1.94096e-05 DIIS
@DF-RKS iter  56:  -711.30829503028542   -1.33969e-04   1.12861e-05 DIIS
@DF-RKS iter  57:  -711.30850306001571   -2.08030e-04   2.72256e-05 DIIS
@DF-RKS iter  58:  -711.30846174974465    4.13103e-05   2.22800e-05 DIIS
@DF-RKS iter  59:  -711.30867576555795   -2.14016e-04   5.33763e-05 DIIS
@DF-RKS iter  60:  -711.30859409078153    8.16748e-05   4.02180e-05 DIIS
@DF-RKS iter  61:  -711.30854358539148    5.05054e-05   3.80818e-05 DIIS
@DF-RKS iter  62:  -711.30837299632958    1.70589e-04   2.19422e-05 DIIS
@DF-RKS iter  63:  -711.30833160125178    4.13951e-05   2.13612e-05 DIIS
@DF-RKS iter  64:  -711.30826776764468    6.38336e-05   2.00284e-05 DIIS
@DF-RKS iter  65:  -711.30823837053617    2.93971e-05   2.51173e-05 DIIS
@DF-RKS iter  66:  -711.30819276926093    4.56013e-05   3.05818e-05 DIIS
@DF-RKS iter  67:  -711.30826423265148   -7.14634e-05   1.99776e-05 DIIS
@DF-RKS iter  68:  -711.30825189608663    1.23366e-05   2.02490e-05 DIIS
@DF-RKS iter  69:  -711.30826526254725   -1.33665e-05   1.95088e-05 DIIS
@DF-RKS iter  70:  -711.30831924992356   -5.39874e-05   1.79690e-05 DIIS
@DF-RKS iter  71:  -711.30833144144219   -1.21915e-05   2.04985e-05 DIIS
@DF-RKS iter  72:  -711.30831760097442    1.38405e-05   1.21230e-05 DIIS
@DF-RKS iter  73:  -711.30835443095873   -3.68300e-05   1.17096e-05 DIIS
@DF-RKS iter  74:  -711.30838915491415   -3.47240e-05   1.33840e-05 DIIS
@DF-RKS iter  75:  -711.30834576927748    4.33856e-05   1.55001e-05 DIIS
@DF-RKS iter  76:  -711.30825707723818    8.86920e-05   2.00944e-05 DIIS
@DF-RKS iter  77:  -711.30825777015923   -6.92921e-07   2.04660e-05 DIIS
@DF-RKS iter  78:  -711.30826419395203   -6.42379e-06   1.98644e-05 DIIS
@DF-RKS iter  79:  -711.30816620611142    9.79878e-05   2.72297e-05 DIIS
@DF-RKS iter  80:  -711.30818007050209   -1.38644e-05   2.64672e-05 DIIS
@DF-RKS iter  81:  -711.30827929354894   -9.92230e-05   1.92692e-05 DIIS
@DF-RKS iter  82:  -711.30829815203833   -1.88585e-05   1.84983e-05 DIIS
@DF-RKS iter  83:  -711.30831353809651   -1.53861e-05   1.81932e-05 DIIS
@DF-RKS iter  84:  -711.30881460464980   -5.01067e-04   7.94878e-05 DIIS
@DF-RKS iter  85:  -711.30843537850717    3.79226e-04   3.07920e-05 DIIS
@DF-RKS iter  86:  -711.30845651618620   -2.11377e-05   3.45310e-05 DIIS
@DF-RKS iter  87:  -711.30844020714130    1.63090e-05   2.89550e-05 DIIS
@DF-RKS iter  88:  -711.30841961425381    2.05929e-05   2.49700e-05 DIIS
@DF-RKS iter  89:  -711.30834023677312    7.93775e-05   1.91166e-05 DIIS
@DF-RKS iter  90:  -711.30825352302747    8.67137e-05   2.01141e-05 DIIS
@DF-RKS iter  91:  -711.30815709529531    9.64277e-05   2.76816e-05 DIIS
@DF-RKS iter  92:  -711.30816987710591   -1.27818e-05   2.48894e-05 DIIS
@DF-RKS iter  93:  -711.30822657058070   -5.66935e-05   2.25592e-05 DIIS
@DF-RKS iter  94:  -711.30817272334855    5.38472e-05   2.17805e-05 DIIS
@DF-RKS iter  95:  -711.30819795157959   -2.52282e-05   2.18405e-05 DIIS
@DF-RKS iter  96:  -711.30821277796861   -1.48264e-05   1.98855e-05 DIIS
@DF-RKS iter  97:  -711.30809593223671    1.16846e-04   3.11034e-05 DIIS
@DF-RKS iter  98:  -711.30822140459929   -1.25472e-04   2.06209e-05 DIIS
@DF-RKS iter  99:  -711.30837122166031   -1.49817e-04   1.53051e-05 DIIS
@DF-RKS iter 100:  -711.30849430742512   -1.23086e-04   2.74699e-05 DIIS
@DF-RKS iter 101:  -711.30828784019639    2.06467e-04   1.53504e-05 DIIS
@DF-RKS iter 102:  -711.30822180469534    6.60355e-05   2.14673e-05 DIIS
@DF-RKS iter 103:  -711.30825300914591   -3.12045e-05   2.00483e-05 DIIS
@DF-RKS iter 104:  -711.30823930316149    1.37060e-05   2.06264e-05 DIIS
@DF-RKS iter 105:  -711.30824526539891   -5.96224e-06   2.01683e-05 DIIS
@DF-RKS iter 106:  -711.30823562048511    9.64491e-06   1.95082e-05 DIIS
@DF-RKS iter 107:  -711.30825211847639   -1.64980e-05   1.88166e-05 DIIS
@DF-RKS iter 108:  -711.30818898857149    6.31299e-05   3.10740e-05 DIIS
@DF-RKS iter 109:  -711.30821179138434   -2.28028e-05   2.77013e-05 DIIS
@DF-RKS iter 110:  -711.30825604929248   -4.42579e-05   2.09133e-05 DIIS
@DF-RKS iter 111:  -711.30845224868165   -1.96199e-04   2.53752e-05 DIIS
@DF-RKS iter 112:  -711.30823224173128    2.20007e-04   2.37125e-05 DIIS
@DF-RKS iter 113:  -711.30821962209757    1.26196e-05   2.47521e-05 DIIS
@DF-RKS iter 114:  -711.30817342606440    4.61960e-05   2.30075e-05 DIIS
@DF-RKS iter 115:  -711.30812979178131    4.36343e-05   2.83213e-05 DIIS
@DF-RKS iter 116:  -711.30810123986168    2.85519e-05   3.02591e-05 DIIS
@DF-RKS iter 117:  -711.30811644756966   -1.52077e-05   2.85773e-05 DIIS
@DF-RKS iter 118:  -711.30819183713743   -7.53896e-05   2.10006e-05 DIIS
@DF-RKS iter 119:  -711.30819203942326   -2.02286e-07   2.11144e-05 DIIS
@DF-RKS iter 120:  -711.30810939983508    8.26396e-05   3.02430e-05 DIIS
@DF-RKS iter 121:  -711.30813666622771   -2.72664e-05   2.69764e-05 DIIS
@DF-RKS iter 122:  -711.30830521799714   -1.68552e-04   1.23980e-05 DIIS
@DF-RKS iter 123:  -711.30838669706736   -8.14791e-05   1.53513e-05 DIIS
@DF-RKS iter 124:  -711.30829813118737    8.85659e-05   1.22197e-05 DIIS
@DF-RKS iter 125:  -711.30829468523143    3.44596e-06   1.31306e-05 DIIS
@DF-RKS iter 126:  -711.30818614643647    1.08539e-04   2.09463e-05 DIIS
@DF-RKS iter 127:  -711.30814644655504    3.96999e-05   2.46280e-05 DIIS
@DF-RKS iter 128:  -711.30817829379509   -3.18472e-05   2.12854e-05 DIIS
@DF-RKS iter 129:  -711.30816797054717    1.03232e-05   2.25749e-05 DIIS
@DF-RKS iter 130:  -711.30818928140582   -2.13109e-05   2.12052e-05 DIIS
@DF-RKS iter 131:  -711.30818741522762    1.86618e-06   2.13754e-05 DIIS
@DF-RKS iter 132:  -711.30818676441663    6.50811e-07   2.14617e-05 DIIS
@DF-RKS iter 133:  -711.30819331997657   -6.55556e-06   2.11676e-05 DIIS
@DF-RKS iter 134:  -711.30842276163082   -2.29442e-04   2.00810e-05 DIIS
@DF-RKS iter 135:  -711.30818899708015    2.33765e-04   2.07883e-05 DIIS
@DF-RKS iter 136:  -711.30812838599911    6.06111e-05   2.66472e-05 DIIS
@DF-RKS iter 137:  -711.30827708958441   -1.48704e-04   1.52216e-05 DIIS
@DF-RKS iter 138:  -711.30823215779469    4.49318e-05   1.90828e-05 DIIS
@DF-RKS iter 139:  -711.30820269105493    2.94667e-05   2.33712e-05 DIIS
@DF-RKS iter 140:  -711.30817429045089    2.84006e-05   2.82221e-05 DIIS
@DF-RKS iter 141:  -711.30823701967279   -6.27292e-05   1.52928e-05 DIIS
@DF-RKS iter 142:  -711.30828746911959   -5.04494e-05   1.41212e-05 DIIS
@DF-RKS iter 143:  -711.30819563319881    9.18359e-05   1.94819e-05 DIIS
@DF-RKS iter 144:  -711.30826753428005   -7.19011e-05   1.39513e-05 DIIS
@DF-RKS iter 145:  -711.30840070558872   -1.33171e-04   1.63852e-05 DIIS
@DF-RKS iter 146:  -711.30831478410948    8.59215e-05   1.28048e-05 DIIS
@DF-RKS iter 147:  -711.30822600050533    8.87836e-05   1.88593e-05 DIIS
@DF-RKS iter 148:  -711.30820979924999    1.62013e-05   2.00956e-05 DIIS
@DF-RKS iter 149:  -711.30821087231175   -1.07306e-06   1.96327e-05 DIIS
@DF-RKS iter 150:  -711.30822262324546   -1.17509e-05   1.76465e-05 DIIS
@DF-RKS iter 151:  -711.30822032300841    2.30024e-06   1.72566e-05 DIIS
@DF-RKS iter 152:  -711.30827168278267   -5.13598e-05   1.78909e-05 DIIS
@DF-RKS iter 153:  -711.30825389029235    1.77925e-05   1.78009e-05 DIIS
@DF-RKS iter 154:  -711.30821496587112    3.89244e-05   2.05503e-05 DIIS
@DF-RKS iter 155:  -711.30820057388769    1.43920e-05   2.30433e-05 DIIS
@DF-RKS iter 156:  -711.30852920150085   -3.28628e-04   3.22039e-05 DIIS
@DF-RKS iter 157:  -711.30835858920295    1.70612e-04   1
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.1

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type optimization
UTC Datetime 2024-11-26 02:48 UTC

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

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 131091 30 58 6 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
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 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138930701}
-------------------------------------
-------------------------------------
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 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, 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 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, 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 1.9.1 release

Git: Rev {} zzzzzzz


D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole

Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour

-----------------------------------------------------------------------


Psi4 started on: Monday, 25 November 2024 10:50PM

Process ID: 1960
Host:       openff-qca-qm-arm-nagl2-small-7fbbdbf6d8-z4c2b
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory:     8.0 GiB
Threads:    6

==> 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, 8, 1.0], [0, 9, 1.0], [0, 10, 1.0], [1, 2, 1.0], [2, 3, 1.0],
[2, 11, 1.0], [2, 12, 1.0], [3, 4, 1.0], [3, 13, 1.0], [3, 14, 1.0], [4, 5, 1.0],
[4, 6, 1.0], [4, 7, 1.0], [5, 15, 1.0], [5, 16, 1.0], [5, 17, 1.0], [6, 18, 1.0],
[6, 19, 1.0], [6, 20, 1.0], [7, 21, 1.0], [7, 22, 1.0], [7, 23, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-4.02284431, -4.2987838, 7.511512489999999, -1.7548484799999997, -3.1884228699999997,
6.59881975, -1.8948648200000002, -2.68018804, 3.9647667, 0.07399235, -0.72095452, 3.26688294,
-3.379e-05, 1.374e-05, -3.965e-05, -3.01585548, 1.2038647299999998, -0.8085885,
0.6039540799999998, -2.77561567, -1.76880211, 2.33781917, 2.29270331, -0.68959304,
-3.84749098, -4.66236977, 9.53732958, -5.58935742, -2.99421689, 7.183380869999999,
-4.380992189999999, -6.06437644, 6.50347209, -1.61133724, -4.44784373, 2.92989562,
-3.7885771499999996, -1.9563467599999997, 3.55675849, -0.26994548, 1.05504494, 4.26568625,
1.98761193, -1.38544191, 3.6770526499999994, -3.0035308, 1.62765455, -2.8186128299999997,
-3.33150946, 2.90125037, 0.30356516, -4.40714592, -0.24073761, -0.36497725, 0.54641262,
-2.27508269, -3.7603448299999997, -0.85710907, -4.143063, -1.30710449, 2.46190557,
-3.46876013, -1.23301989, 2.24684721, 2.6955343, -2.70193836, 4.161960239999999, 1.5017574,
-0.17511257, 1.9186955399999999, 3.96929423, 0.42075342],
'id': 123951333,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]',
'molecular_formula': 'C6H16OS',
'molecule_hash': '61893a267377171dde844245dbde212d4b1d7be1'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'C6H16OS',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['C', 'O', 'C', 'C', 'S', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------

Scratch directory: /fscratch/tmpuclu6g1r_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=

Primary   basis highest AM E, G, H:  6, 6, 3
Auxiliary basis highest AM E, G, H:  7, 7, 4
Onebody   basis highest AM E, G, H:  -, -, -
Solid Harmonics ordering:            Gaussian

*** tstart() called on openff-qca-qm-arm-nagl2-small-7fbbdbf6d8-z4c2b
*** at Mon Nov 25 22:50:29 2024

=> Loading Basis Set <=

Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3-4, 6-8 entry C          line    89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2           entry O          line   135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 5           entry S          line   355 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 9-24        entry H          line    11 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
6 Threads,   8192 MiB Core
---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Bohr), charge = 0, multiplicity = 1:

Center              X                  Y                   Z               Mass
------------   -----------------  -----------------  -----------------  -----------------
C           -4.022844310000    -4.298783800000     7.511512490000    12.000000000000
O           -1.754848480000    -3.188422870000     6.598819750000    15.994914619570
C           -1.894864820000    -2.680188040000     3.964766700000    12.000000000000
C            0.073992350000    -0.720954520000     3.266882940000    12.000000000000
S           -0.000033790000     0.000013740000    -0.000039650000    31.972071174400
C           -3.015855480000     1.203864730000    -0.808588500000    12.000000000000
C            0.603954080000    -2.775615670000    -1.768802110000    12.000000000000
C            2.337819170000     2.292703310000    -0.689593040000    12.000000000000
H           -3.847490980000    -4.662369770000     9.537329580000     1.007825032230
H           -5.589357420000    -2.994216890000     7.183380870000     1.007825032230
H           -4.380992190000    -6.064376440000     6.503472090000     1.007825032230
H           -1.611337240000    -4.447843730000     2.929895620000     1.007825032230
H           -3.788577150000    -1.956346760000     3.556758490000     1.007825032230
H           -0.269945480000     1.055044940000     4.265686250000     1.007825032230
H            1.987611930000    -1.385441910000     3.677052650000     1.007825032230
H           -3.003530800000     1.627654550000    -2.818612830000     1.007825032230
H           -3.331509460000     2.901250370000     0.303565160000     1.007825032230
H           -4.407145920000    -0.240737610000    -0.364977250000     1.007825032230
H            0.546412620000    -2.275082690000    -3.760344830000     1.007825032230
H           -0.857109070000    -4.143063000000    -1.307104490000     1.007825032230
H            2.461905570000    -3.468760130000    -1.233019890000     1.007825032230
H            2.246847210000     2.695534300000    -2.701938360000     1.007825032230
H            4.161960240000     1.501757400000    -0.175112570000     1.007825032230
H            1.918695540000     3.969294230000     0.420753420000     1.007825032230

Running in c1 symmetry.

Rotational constants: A =      0.10642  B =      0.01904  C =      0.01891 [cm^-1]
Rotational constants: A =   3190.27033  B =    570.67272  C =    566.81368 [MHz]
Nuclear repulsion =  520.060373204411349

Charge       = 0
Multiplicity = 1
Electrons    = 76
Nalpha       = 38
Nbeta        = 38

==> 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: 82
Number of basis functions: 148
Number of Cartesian functions: 156
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           =         503739
Total Blocks           =           3655
Max Points             =            256
Max Functions          =            143
Weights Tolerance      =       1.00E-15

=> Loading Basis Set <=

Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3-4, 6-8 entry C          line   192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2           entry O          line   312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 5           entry S          line   897 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 9-24        entry H          line    12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs

==> Integral Setup <==

DFHelper Memory: AOs need 0.158 GiB; user supplied 4.411 GiB.
Using in-core AOs.

==> MemDFJK: Density-Fitted J/K Matrices <==

J tasked:                   Yes
K tasked:                   Yes
wK tasked:                   No
OpenMP threads:               6
Memory [MiB]:              4516
Algorithm:                 Core
Schwarz Cutoff:           1E-12
Mask sparsity (%):       5.1315
Fitting Condition:        1E-10

=> Auxiliary Basis Set <=

Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 309
Number of basis functions: 943
Number of Cartesian functions: 1102
Spherical Harmonics?: true
Max angular momentum: 4

Cached 100.0% of DFT collocation blocks in 1.589 [GiB].

Minimum eigenvalue in the overlap matrix is 3.5844786611E-03.
Reciprocal condition number of the overlap matrix is 5.7699407555E-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        148     148
-------------------------
Total     148     148
-------------------------

==> Iterations <==

Total Energy        Delta E     RMS |[F,P]|

@DF-RKS iter SAD:  -711.21307682153065   -7.11213e+02   0.00000e+00
@DF-RKS iter   1:  -710.32828964059684    8.84787e-01   8.77216e-03 ADIIS/DIIS
@DF-RKS iter   2:  -709.24656748523114    1.08172e+00   1.29410e-02 ADIIS/DIIS
@DF-RKS iter   3:  -711.18742940952507   -1.94086e+00   3.16285e-03 ADIIS/DIIS
@DF-RKS iter   4:  -711.27902777151451   -9.15984e-02   1.55033e-03 ADIIS/DIIS
@DF-RKS iter   5:  -711.30094026628217   -2.19125e-02   7.56910e-04 ADIIS/DIIS
@DF-RKS iter   6:  -711.30738536086949   -6.44509e-03   2.36554e-04 ADIIS/DIIS
@DF-RKS iter   7:  -711.30803079109091   -6.45430e-04   1.13745e-04 ADIIS/DIIS
@DF-RKS iter   8:  -711.30830267259466   -2.71882e-04   8.15685e-05 DIIS
@DF-RKS iter   9:  -711.30851784623678   -2.15174e-04   5.89134e-05 DIIS
@DF-RKS iter  10:  -711.30870381506315   -1.85969e-04   5.75654e-05 DIIS
@DF-RKS iter  11:  -711.30831333999652    3.90475e-04   5.44757e-05 DIIS
@DF-RKS iter  12:  -711.30812339415490    1.89946e-04   4.80769e-05 DIIS
@DF-RKS iter  13:  -711.30806863048520    5.47637e-05   4.15995e-05 DIIS
@DF-RKS iter  14:  -711.30806880504724   -1.74562e-07   2.26457e-05 DIIS
@DF-RKS iter  15:  -711.30804104236165    2.77627e-05   1.10876e-05 DIIS
@DF-RKS iter  16:  -711.30800733003196    3.37123e-05   1.80409e-05 DIIS
@DF-RKS iter  17:  -711.30800315278850    4.17724e-06   1.38124e-05 DIIS
@DF-RKS iter  18:  -711.30797656691152    2.65859e-05   1.80735e-05 DIIS
@DF-RKS iter  19:  -711.30801796368428   -4.13968e-05   1.19606e-05 DIIS
@DF-RKS iter  20:  -711.30803622552980   -1.82618e-05   1.71981e-05 DIIS
@DF-RKS iter  21:  -711.30812160736571   -8.53818e-05   1.47290e-05 DIIS
@DF-RKS iter  22:  -711.30810544748681    1.61599e-05   1.23665e-05 DIIS
@DF-RKS iter  23:  -711.30803354240106    7.19051e-05   9.59996e-06 DIIS
@DF-RKS iter  24:  -711.30798505394762    4.84885e-05   1.25088e-05 DIIS
@DF-RKS iter  25:  -711.30801550038495   -3.04464e-05   1.12385e-05 DIIS
@DF-RKS iter  26:  -711.30800761454805    7.88584e-06   1.16443e-05 DIIS
@DF-RKS iter  27:  -711.30803653411522   -2.89196e-05   1.26278e-05 DIIS
@DF-RKS iter  28:  -711.30809550662980   -5.89725e-05   1.49164e-05 DIIS
@DF-RKS iter  29:  -711.30809766496429   -2.15833e-06   1.49279e-05 DIIS
@DF-RKS iter  30:  -711.30803793889334    5.97261e-05   1.11081e-05 DIIS
@DF-RKS iter  31:  -711.30810789936675   -6.99605e-05   1.67980e-05 DIIS
@DF-RKS iter  32:  -711.30803331382197    7.45855e-05   1.26027e-05 DIIS
@DF-RKS iter  33:  -711.30799428202658    3.90318e-05   1.46641e-05 DIIS
@DF-RKS iter  34:  -711.30797871552852    1.55665e-05   1.49212e-05 DIIS
@DF-RKS iter  35:  -711.30788676891200    9.19466e-05   2.28775e-05 DIIS
@DF-RKS iter  36:  -711.30787865389823    8.11501e-06   2.43139e-05 DIIS
@DF-RKS iter  37:  -711.30798360139704   -1.04947e-04   1.25649e-05 DIIS
@DF-RKS iter  38:  -711.30799688601610   -1.32846e-05   1.14212e-05 DIIS
@DF-RKS iter  39:  -711.30800351477910   -6.62876e-06   1.07106e-05 DIIS
@DF-RKS iter  40:  -711.30802172929293   -1.82145e-05   9.33191e-06 DIIS
@DF-RKS iter  41:  -711.30800605935610    1.56699e-05   1.06853e-05 DIIS
@DF-RKS iter  42:  -711.30805004179092   -4.39824e-05   8.46090e-06 DIIS
@DF-RKS iter  43:  -711.30809819775777   -4.81560e-05   1.07719e-05 DIIS
@DF-RKS iter  44:  -711.30805612799554    4.20698e-05   8.62515e-06 DIIS
@DF-RKS iter  45:  -711.30794789289189    1.08235e-04   1.56509e-05 DIIS
@DF-RKS iter  46:  -711.30794946992103   -1.57703e-06   1.57482e-05 DIIS
@DF-RKS iter  47:  -711.30794616270725    3.30721e-06   1.69854e-05 DIIS
@DF-RKS iter  48:  -711.30801094824869   -6.47855e-05   1.16847e-05 DIIS
@DF-RKS iter  49:  -711.30801375055023   -2.80230e-06   1.19005e-05 DIIS
@DF-RKS iter  50:  -711.30801928977269   -5.53922e-06   1.18748e-05 DIIS
@DF-RKS iter  51:  -711.30801460796135    4.68181e-06   1.23799e-05 DIIS
@DF-RKS iter  52:  -711.30802101326344   -6.40530e-06   1.19036e-05 DIIS
@DF-RKS iter  53:  -711.30801240511221    8.60815e-06   1.21628e-05 DIIS
@DF-RKS iter  54:  -711.30818410949053   -1.71704e-04   2.21201e-05 DIIS
@DF-RKS iter  55:  -711.30797398396953    2.10126e-04   1.65980e-05 DIIS
@DF-RKS iter  56:  -711.30799163300333   -1.76490e-05   1.48842e-05 DIIS
@DF-RKS iter  57:  -711.30801973161101   -2.80986e-05   1.26454e-05 DIIS
@DF-RKS iter  58:  -711.30802898202398   -9.25041e-06   1.20618e-05 DIIS
@DF-RKS iter  59:  -711.30803504580604   -6.06378e-06   1.16525e-05 DIIS
@DF-RKS iter  60:  -711.30804056134969   -5.51554e-06   1.14608e-05 DIIS
@DF-RKS iter  61:  -711.30802584102378    1.47203e-05   1.18561e-05 DIIS
@DF-RKS iter  62:  -711.30802221493013    3.62609e-06   1.19669e-05 DIIS
@DF-RKS iter  63:  -711.30802210091883    1.14011e-07   1.17343e-05 DIIS
@DF-RKS iter  64:  -711.30801712087634    4.98004e-06   1.16579e-05 DIIS
@DF-RKS iter  65:  -711.30810613651988   -8.90156e-05   1.18182e-05 DIIS
@DF-RKS iter  66:  -711.30798248887413    1.23648e-04   1.13204e-05 DIIS
@DF-RKS iter  67:  -711.30788284219193    9.96467e-05   2.07438e-05 DIIS
@DF-RKS iter  68:  -711.30808854802990   -2.05706e-04   1.05447e-05 DIIS
@DF-RKS iter  69:  -711.30808510282031    3.44521e-06   1.07062e-05 DIIS
@DF-RKS iter  70:  -711.30808961229275   -4.50947e-06   1.12874e-05 DIIS
@DF-RKS iter  71:  -711.30808942868794    1.83605e-07   1.12991e-05 DIIS
@DF-RKS iter  72:  -711.30806255105040    2.68776e-05   9.61793e-06 DIIS
@DF-RKS iter  73:  -711.30811018258544   -4.76315e-05   1.25193e-05 DIIS
@DF-RKS iter  74:  -711.30810157250687    8.61008e-06   1.21867e-05 DIIS
@DF-RKS iter  75:  -711.30815152798777   -4.99555e-05   1.63911e-05 DIIS
@DF-RKS iter  76:  -711.30812192495432    2.96030e-05   1.40169e-05 DIIS
@DF-RKS iter  77:  -711.30814040801999   -1.84831e-05   1.88865e-05 DIIS
@DF-RKS iter  78:  -711.30798773962522    1.52668e-04   1.71553e-05 DIIS
@DF-RKS iter  79:  -711.30794133671282    4.64029e-05   2.20314e-05 DIIS
@DF-RKS iter  80:  -711.30803527824241   -9.39415e-05   1.47960e-05 DIIS
@DF-RKS iter  81:  -711.30804556208591   -1.02838e-05   1.46968e-05 DIIS
@DF-RKS iter  82:  -711.30805905087823   -1.34888e-05   1.50466e-05 DIIS
@DF-RKS iter  83:  -711.30805394548759    5.10539e-06   1.52992e-05 DIIS
@DF-RKS iter  84:  -711.30803452176383    1.94237e-05   1.32443e-05 DIIS
@DF-RKS iter  85:  -711.30817220726635   -1.37686e-04   2.37444e-05 DIIS
@DF-RKS iter  86:  -711.30815492742704    1.72798e-05   1.94154e-05 DIIS
@DF-RKS iter  87:  -711.30813322511585    2.17023e-05   2.11100e-05 DIIS
@DF-RKS iter  88:  -711.30813337626728   -1.51151e-07   2.07585e-05 DIIS
@DF-RKS iter  89:  -711.30818164341656   -4.82671e-05   2.65709e-05 DIIS
@DF-RKS iter  90:  -711.30817761448122    4.02894e-06   3.42828e-05 DIIS
@DF-RKS iter  91:  -711.30807832778999    9.92867e-05   2.02291e-05 DIIS
@DF-RKS iter  92:  -711.30805372344935    2.46043e-05   1.56620e-05 DIIS
@DF-RKS iter  93:  -711.30793746348741    1.16260e-04   1.95864e-05 DIIS
@DF-RKS iter  94:  -711.30789829452317    3.91690e-05   2.39220e-05 DIIS
@DF-RKS iter  95:  -711.30806586496715   -1.67570e-04   1.26876e-05 DIIS
@DF-RKS iter  96:  -711.30805574502642    1.01199e-05   1.24026e-05 DIIS
@DF-RKS iter  97:  -711.30804883179462    6.91323e-06   1.25214e-05 DIIS
@DF-RKS iter  98:  -711.30804682948769    2.00231e-06   1.21093e-05 DIIS
@DF-RKS iter  99:  -711.30804530736464    1.52212e-06   1.20575e-05 DIIS
@DF-RKS iter 100:  -711.30806685141783   -2.15441e-05   1.07492e-05 DIIS
@DF-RKS iter 101:  -711.30817705710774   -1.10206e-04   2.09722e-05 DIIS
@DF-RKS iter 102:  -711.30805672094618    1.20336e-04   1.19511e-05 DIIS
@DF-RKS iter 103:  -711.30804465252447    1.20684e-05   1.19283e-05 DIIS
@DF-RKS iter 104:  -711.30802705733458    1.75952e-05   1.39686e-05 DIIS
@DF-RKS iter 105:  -711.30790002422316    1.27033e-04   2.51272e-05 DIIS
@DF-RKS iter 106:  -711.30804839081406   -1.48367e-04   1.19453e-05 DIIS
@DF-RKS iter 107:  -711.30804339982296    4.99099e-06   1.24396e-05 DIIS
@DF-RKS iter 108:  -711.30804502290539   -1.62308e-06   1.25199e-05 DIIS
@DF-RKS iter 109:  -711.30804617221270   -1.14931e-06   1.26052e-05 DIIS
@DF-RKS iter 110:  -711.30805148514276   -5.31293e-06   1.25482e-05 DIIS
@DF-RKS iter 111:  -711.30804148250400    1.00026e-05   1.22849e-05 DIIS
@DF-RKS iter 112:  -711.30810012219524   -5.86397e-05   1.26854e-05 DIIS
@DF-RKS iter 113:  -711.30802114877054    7.89734e-05   1.12303e-05 DIIS
@DF-RKS iter 114:  -711.30802791047688   -6.76171e-06   9.93619e-06 DIIS
@DF-RKS iter 115:  -711.30800991067645    1.79998e-05   1.10280e-05 DIIS
@DF-RKS iter 116:  -711.30798143590448    2.84748e-05   1.72486e-05 DIIS
@DF-RKS iter 117:  -711.30803848884409   -5.70529e-05   1.65277e-05 DIIS
@DF-RKS iter 118:  -711.30808775475657   -4.92659e-05   1.86855e-05 DIIS
@DF-RKS iter 119:  -711.30801949683178    6.82579e-05   1.65394e-05 DIIS
@DF-RKS iter 120:  -711.30792114117662    9.83557e-05   2.22768e-05 DIIS
@DF-RKS iter 121:  -711.30799619363336   -7.50525e-05   1.42188e-05 DIIS
@DF-RKS iter 122:  -711.30800972881229   -1.35352e-05   1.21555e-05 DIIS
@DF-RKS iter 123:  -711.30803700275760   -2.72739e-05   9.11974e-06 DIIS
@DF-RKS iter 124:  -711.30804577414710   -8.77139e-06   9.16088e-06 DIIS
@DF-RKS iter 125:  -711.30802682293029    1.89512e-05   9.15282e-06 DIIS
@DF-RKS iter 126:  -711.30802183408139    4.98885e-06   9.41210e-06 DIIS
@DF-RKS iter 127:  -711.30797617216115    4.56619e-05   1.21929e-05 DIIS
@DF-RKS iter 128:  -711.30797160698990    4.56517e-06   1.24161e-05 DIIS
@DF-RKS iter 129:  -711.30795019048855    2.14165e-05   1.43034e-05 DIIS
@DF-RKS iter 130:  -711.30801095219022   -6.07617e-05   1.02384e-05 DIIS
@DF-RKS iter 131:  -711.30806839957120   -5.74474e-05   1.18609e-05 DIIS
@DF-RKS iter 132:  -711.30803003021640    3.83694e-05   1.12609e-05 DIIS
@DF-RKS iter 133:  -711.30802402874122    6.00148e-06   1.15817e-05 DIIS
@DF-RKS iter 134:  -711.30800877910519    1.52496e-05   1.23764e-05 DIIS
@DF-RKS iter 135:  -711.30799597341445    1.28057e-05   1.29301e-05 DIIS
@DF-RKS iter 136:  -711.30800232378749   -6.35037e-06   1.24655e-05 DIIS
@DF-RKS iter 137:  -711.30799992824200    2.39555e-06   1.19876e-05 DIIS
@DF-RKS iter 138:  -711.30802603136658   -2.61031e-05   1.03187e-05 DIIS
@DF-RKS iter 139:  -711.30801873374435    7.29762e-06   1.13883e-05 DIIS
@DF-RKS iter 140:  -711.30777200668717    2.46727e-04   3.35822e-05 DIIS
@DF-RKS iter 141:  -711.30789962934966   -1.27623e-04   2.13762e-05 DIIS
@DF-RKS iter 142:  -711.30808838910923   -1.88760e-04   9.10868e-06 DIIS
@DF-RKS iter 143:  -711.30824522505668   -1.56836e-04   2.83200e-05 DIIS
@DF-RKS iter 144:  -711.30803881320458    2.06412e-04   1.20727e-05 DIIS
@DF-RKS iter 145:  -711.30804344211629   -4.62891e-06   1.14952e-05 DIIS
@DF-RKS iter 146:  -711.30805209249911   -8.65038e-06   1.21148e-05 DIIS
@DF-RKS iter 147:  -711.30805979861873   -7.70612e-06   1.28368e-05 DIIS
@DF-RKS iter 148:  -711.30807422734324   -1.44287e-05   1.40838e-05 DIIS
@DF-RKS iter 149:  -711.30807306847066    1.15887e-06   1.39441e-05 DIIS
@DF-RKS iter 150:  -711.30808344684669   -1.03784e-05   1.54251e-05 DIIS
@DF-RKS iter 151:  -711.30803917954267    4.42673e-05   1.17289e-05 DIIS
@DF-RKS iter 152:  -711.30830961248557   -2.70433e-04   6.00933e-05 DIIS
@DF-RKS iter 153:  -711.30780522327109    5.04389e-04   3.01206e-05 DIIS
@DF-RKS iter 154:  -711.30800415465012   -1.98931e-04   1.03589e-05 DIIS
@DF-RKS iter 155:  -711.30802839448359   -2.42398e-05   9.38485e-06 DIIS
@DF-RKS iter 156:  -711.30802060988481    7.78460e-06   9.36190e-06 DIIS
@DF-RKS iter 157:  -711.30803212265323   -1.15128e-05   9.20109e-06 DIIS
@DF-RKS iter 158:  -711.30808633347874   -5.42108e-05   1.25414e-05 DIIS
@DF-RKS iter 159:  -711.30807790662243    8.42686e-06   1.22121e-05 DIIS
@DF-RKS iter 160:  -711.30801379390209    6.41127e-05   1.01809e-05 DIIS
@DF-RKS iter 161:  -711.30790451870087    1.09275e-04   1.86382e-05 DIIS
@DF-RKS iter 162:  -711.30793156161508   -2.70429e-05   1.61611e-05 DIIS
@DF-RKS iter 163:  -711.30795778037998   -2.62188e-05   1.38603e-05 DIIS
@DF-RKS iter 164:  -711.30797333998953   -1.55596e-05   1.29490e-05 DIIS
@DF-RKS iter 165:  -711.30801167940388   -3.83394e-05   1.08289e-05 DIIS
@DF-RKS iter 166:  -711.30809439833797   -8.27189e-05   1.50360e-05 DIIS
@DF-RKS iter 167:  -711.30806310679213    3.12915e-05   1.22687e-05 DIIS
@DF-RKS iter 168:  -711.30806955374578   -6.44695e-06   1.21836e-05 DIIS
@DF-RKS iter 169:  -711.30808260999868   -1.30563e-05   1.44781e-05 DIIS
@DF-RKS iter 170:  -711.30806743753965    1.51725e-05   1.35979e-05 DIIS
@DF-RKS iter 171:  -711.30803452935243    3.29082e-05   1.17415e-05 DIIS
@DF-RKS iter 172:  -711.30803176989230    2.75946e-06   1.19081e-05 DIIS
@DF-RKS iter 173:  -711.30804312574037   -1.13558e-05   1.21500e-05 DIIS
@DF-RKS iter 174:  -711.30806147472151   -1.83490e-05   1.39493e-05 DIIS
@DF-RKS iter 175:  -711.30806102603469    4.48687e-07   1.44084e-05 DIIS
@DF-RKS iter 176:  -711.30806239642584   -1.37039e-06   1.52942e-05 DIIS
@DF-RKS iter 177:  -711.30754957873592    5.12818e-04   5.07632e-05 DIIS
@DF-RKS iter 178:  -711.30791043919987   -3.60860e-04   1.88439e-05 DIIS
@DF-RKS iter 179:  -711.30803458995013   -1.24151e-04   1.25205e-05 DIIS
@DF-RKS iter 180:  -711.30798757061211    4.70193e-05   1.40482e-05 DIIS
@DF-RKS iter 181:  -711.30810456078643   -1.16990e-04   1.70451e-05 DIIS
@DF-RKS iter 182:  -711.30805443854501    5.01222e-05   1.20520e-05 DIIS
@DF-RKS iter 183:  -711.30806971481161   -1.52763e-05   1.38829e-05 DIIS
@DF-RKS iter 184:  -711.30804627537168    2.34394e-05   1.22675e-05 DIIS
@DF-RKS iter 185:  -711.30804029982403    5.97555e-06   1.27586e-05 DIIS
@DF-RKS iter 186:  -711.30803195214776    8.34768e-06   1.26175e-05 DIIS
@DF-RKS iter 187:  -711.30809580551329   -6.38534e-05   1.72188e-05 DIIS
@DF-RKS iter 188:  -711.30802904045549    6.67651e-05   1.22270e-05 DIIS
@DF-RKS iter 189:  -711.30808536638722   -5.63259e-05   1.41715e-05 DIIS
@DF-RKS iter 190:  -711.30810759944734   -2.22331e-05   1.67781e-05 DIIS
@DF-RKS iter 191:  -711.30803370600847    7.38934e-05   1.21317e-05 DIIS
@DF-RKS iter 192:  -711.30785451373470    1.79192e-04   2.13305e-05 DIIS
@DF-RKS iter 193:  -711.30800950913135   -1.54995e-04   1.51666e-05 DIIS
@DF-RKS iter 194:  -711.30794844194543    6.10672e-05   1.90285e-05 DIIS
@DF-RKS iter 195:  -711.30803620616723   -8.77642e-05   1.17598e-05 DIIS
@DF-RKS iter 196:  -711.30804287866920   -6.67250e-06   1.13361e-05 DIIS
@DF-RKS iter 197:  -711.30804493069513   -2.05203e-06   1.09891e-05 DIIS
@DF-RKS iter 198:  -711.30817975203547   -1.34821e-04   2.23699e-05 DIIS
@DF-RKS iter 199:  -711.30808199334217    9.77587e-05   1.51083e-05 DIIS
@DF-RKS iter 200:  -711.30808625463021   -4.26129e-06   1.39339e-05 DIIS

PsiException: Could not converge SCF iterations in 200 iterations.

Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, 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 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, 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 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{139013587}
-------------------------------------
-------------------------------------
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 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, 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 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, 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 1.9.1 release

Git: Rev {} zzzzzzz


D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole

Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour

-----------------------------------------------------------------------


Psi4 started on: Monday, 25 November 2024 10:22PM

Process ID: 117
Host:       openff-qca-qm-arm-nagl2-small-7fbbdbf6d8-28vw7
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory:     8.0 GiB
Threads:    6

==> 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, 8, 1.0], [0, 9, 1.0], [0, 10, 1.0], [1, 2, 1.0], [2, 3, 1.0],
[2, 11, 1.0], [2, 12, 1.0], [3, 4, 1.0], [3, 13, 1.0], [3, 14, 1.0], [4, 5, 1.0],
[4, 6, 1.0], [4, 7, 1.0], [5, 15, 1.0], [5, 16, 1.0], [5, 17, 1.0], [6, 18, 1.0],
[6, 19, 1.0], [6, 20, 1.0], [7, 21, 1.0], [7, 22, 1.0], [7, 23, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-4.47816186, -3.5759668399999995, 7.687529919999999, -2.21793028, -2.45239973, 6.77174374,
-2.37748094, -1.91311734, 4.144985029999999, 0.07399235, -0.72095452, 3.26688294, -3.379e-05,
1.374e-05, -3.965e-05, -3.01585548, 1.2038647299999998, -0.8085885, 0.6039540799999998,
-2.77561567, -1.76880211, 2.33781917, 2.29270331, -0.68959304, -4.28781391,
-3.9633591899999994, 9.70757282, -6.04830817, -2.26930151, 7.38620803, -4.841817659999999,
-5.32986916, 6.66121989, -2.7783649, -3.6685733699999994, 3.12831465, -3.94615691,
-0.5959553099999999, 3.8605500500000005, 0.41818646, 1.06273846, 4.25179142, 1.68133911,
-1.98883967, 3.55083043, -3.0035308, 1.62765455, -2.8186128299999997, -3.33150946,
2.90125037, 0.30356516, -4.40714592, -0.24073761, -0.36497725, 0.54641262, -2.27508269,
-3.7603448299999997, -0.85710907, -4.143063, -1.30710449, 2.46190557, -3.46876013,
-1.23301989, 2.24684721, 2.6955343, -2.70193836, 4.161960239999999, 1.5017574, -0.17511257,
1.9186955399999999, 3.96929423, 0.42075342],
'id': 123951250,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[O:2][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[S:5]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[H:21])[C:8]([H:22])([H:23])[H:24]',
'molecular_formula': 'C6H16OS',
'molecule_hash': '8af16d6249650fb12ef52a88f9aab707f7ce1e47'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'C6H16OS',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['C', 'O', 'C', 'C', 'S', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------

Scratch directory: /fscratch/tmptaujq24t_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=

Primary   basis highest AM E, G, H:  6, 6, 3
Auxiliary basis highest AM E, G, H:  7, 7, 4
Onebody   basis highest AM E, G, H:  -, -, -
Solid Harmonics ordering:            Gaussian

*** tstart() called on openff-qca-qm-arm-nagl2-small-7fbbdbf6d8-28vw7
*** at Mon Nov 25 22:22:38 2024

=> Loading Basis Set <=

Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3-4, 6-8 entry C          line    89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2           entry O          line   135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 5           entry S          line   355 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 9-24        entry H          line    11 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
6 Threads,   8192 MiB Core
---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Bohr), charge = 0, multiplicity = 1:

Center              X                  Y                   Z               Mass
------------   -----------------  -----------------  -----------------  -----------------
C           -4.478161860000    -3.575966840000     7.687529920000    12.000000000000
O           -2.217930280000    -2.452399730000     6.771743740000    15.994914619570
C           -2.377480940000    -1.913117340000     4.144985030000    12.000000000000
C            0.073992350000    -0.720954520000     3.266882940000    12.000000000000
S           -0.000033790000     0.000013740000    -0.000039650000    31.972071174400
C           -3.015855480000     1.203864730000    -0.808588500000    12.000000000000
C            0.603954080000    -2.775615670000    -1.768802110000    12.000000000000
C            2.337819170000     2.292703310000    -0.689593040000    12.000000000000
H           -4.287813910000    -3.963359190000     9.707572820000     1.007825032230
H           -6.048308170000    -2.269301510000     7.386208030000     1.007825032230
H           -4.841817660000    -5.329869160000     6.661219890000     1.007825032230
H           -2.778364900000    -3.668573370000     3.128314650000     1.007825032230
H           -3.946156910000    -0.595955310000     3.860550050000     1.007825032230
H            0.418186460000     1.062738460000     4.251791420000     1.007825032230
H            1.681339110000    -1.988839670000     3.550830430000     1.007825032230
H           -3.003530800000     1.627654550000    -2.818612830000     1.007825032230
H           -3.331509460000     2.901250370000     0.303565160000     1.007825032230
H           -4.407145920000    -0.240737610000    -0.364977250000     1.007825032230
H            0.546412620000    -2.275082690000    -3.760344830000     1.007825032230
H           -0.857109070000    -4.143063000000    -1.307104490000     1.007825032230
H            2.461905570000    -3.468760130000    -1.233019890000     1.007825032230
H            2.246847210000     2.695534300000    -2.701938360000     1.007825032230
H            4.161960240000     1.501757400000    -0.175112570000     1.007825032230
H            1.918695540000     3.969294230000     0.420753420000     1.007825032230

Running in c1 symmetry.

Rotational constants: A =      0.10698  B =      0.01895  C =      0.01881 [cm^-1]
Rotational constants: A =   3207.04164  B =    568.15285  C =    563.97701 [MHz]
Nuclear repulsion =  519.899345038621732

Charge       = 0
Multiplicity = 1
Electrons    = 76
Nalpha       = 38
Nbeta        = 38

==> 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: 82
Number of basis functions: 148
Number of Cartesian functions: 156
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           =         503805
Total Blocks           =           3657
Max Points             =            256
Max Functions          =            144
Weights Tolerance      =       1.00E-15

=> Loading Basis Set <=

Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3-4, 6-8 entry C          line   192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2           entry O          line   312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 5           entry S          line   897 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 9-24        entry H          line    12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs

==> Integral Setup <==

DFHelper Memory: AOs need 0.158 GiB; user supplied 4.416 GiB.
Using in-core AOs.

==> MemDFJK: Density-Fitted J/K Matrices <==

J tasked:                   Yes
K tasked:                   Yes
wK tasked:                   No
OpenMP threads:               6
Memory [MiB]:              4522
Algorithm:                 Core
Schwarz Cutoff:           1E-12
Mask sparsity (%):       5.2593
Fitting Condition:        1E-10

=> Auxiliary Basis Set <=

Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 309
Number of basis functions: 943
Number of Cartesian functions: 1102
Spherical Harmonics?: true
Max angular momentum: 4

Cached 100.0% of DFT collocation blocks in 1.584 [GiB].

Minimum eigenvalue in the overlap matrix is 3.6551547029E-03.
Reciprocal condition number of the overlap matrix is 5.8777657121E-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        148     148
-------------------------
Total     148     148
-------------------------

==> Iterations <==

Total Energy        Delta E     RMS |[F,P]|

@DF-RKS iter SAD:  -711.21491374145546   -7.11215e+02   0.00000e+00
@DF-RKS iter   1:  -710.32900871900654    8.85905e-01   8.76734e-03 ADIIS/DIIS
@DF-RKS iter   2:  -709.26101734780070    1.06799e+00   1.28920e-02 ADIIS/DIIS
@DF-RKS iter   3:  -711.18843507796316   -1.92742e+00   3.14719e-03 ADIIS/DIIS
@DF-RKS iter   4:  -711.27874427863026   -9.03092e-02   1.56486e-03 ADIIS/DIIS
@DF-RKS iter   5:  -711.30188788278952   -2.31436e-02   7.29771e-04 ADIIS/DIIS
@DF-RKS iter   6:  -711.30771548507528   -5.82760e-03   2.37897e-04 ADIIS/DIIS
@DF-RKS iter   7:  -711.30837235810316   -6.56873e-04   1.15634e-04 ADIIS/DIIS
@DF-RKS iter   8:  -711.30865731256574   -2.84954e-04   8.82247e-05 DIIS
@DF-RKS iter   9:  -711.30887438649813   -2.17074e-04   6.45935e-05 DIIS
@DF-RKS iter  10:  -711.30908628010400   -2.11894e-04   6.27744e-05 DIIS
@DF-RKS iter  11:  -711.30866614617480    4.20134e-04   6.03258e-05 DIIS
@DF-RKS iter  12:  -711.30846206100614    2.04085e-04   5.46452e-05 DIIS
@DF-RKS iter  13:  -711.30840212911653    5.99319e-05   5.12811e-05 DIIS
@DF-RKS iter  14:  -711.30839543073830    6.69838e-06   3.79748e-05 DIIS
@DF-RKS iter  15:  -711.30839917888966   -3.74815e-06   2.05153e-05 DIIS
@DF-RKS iter  16:  -711.30833651403987    6.26648e-05   2.36831e-05 DIIS
@DF-RKS iter  17:  -711.30831996446307    1.65496e-05   2.06581e-05 DIIS
@DF-RKS iter  18:  -711.30826310095244    5.68635e-05   2.90231e-05 DIIS
@DF-RKS iter  19:  -711.30834833327356   -8.52323e-05   1.64274e-05 DIIS
@DF-RKS iter  20:  -711.30836745297370   -1.91197e-05   1.95528e-05 DIIS
@DF-RKS iter  21:  -711.30840631072670   -3.88578e-05   1.55168e-05 DIIS
@DF-RKS iter  22:  -711.30844878600374   -4.24753e-05   1.53730e-05 DIIS
@DF-RKS iter  23:  -711.30833598221420    1.12804e-04   1.39403e-05 DIIS
@DF-RKS iter  24:  -711.30822753191410    1.08450e-04   2.39754e-05 DIIS
@DF-RKS iter  25:  -711.30830983804515   -8.23061e-05   1.62100e-05 DIIS
@DF-RKS iter  26:  -711.30836425877942   -5.44207e-05   1.36140e-05 DIIS
@DF-RKS iter  27:  -711.30844984212013   -8.55833e-05   1.62636e-05 DIIS
@DF-RKS iter  28:  -711.30838216918846    6.76729e-05   1.42723e-05 DIIS
@DF-RKS iter  29:  -711.30834243685808    3.97323e-05   1.55832e-05 DIIS
@DF-RKS iter  30:  -711.30827148626963    7.09506e-05   2.11003e-05 DIIS
@DF-RKS iter  31:  -711.30839435600831   -1.22870e-04   1.41667e-05 DIIS
@DF-RKS iter  32:  -711.30828338339097    1.10973e-04   2.02838e-05 DIIS
@DF-RKS iter  33:  -711.30838315109736   -9.97677e-05   1.55690e-05 DIIS
@DF-RKS iter  34:  -711.30835872748912    2.44236e-05   1.55038e-05 DIIS
@DF-RKS iter  35:  -711.30840649365587   -4.77662e-05   1.53514e-05 DIIS
@DF-RKS iter  36:  -711.30830454722479    1.01946e-04   1.86652e-05 DIIS
@DF-RKS iter  37:  -711.30836821009507   -6.36629e-05   1.54845e-05 DIIS
@DF-RKS iter  38:  -711.30871766895450   -3.49459e-04   4.93503e-05 DIIS
@DF-RKS iter  39:  -711.30863034962078    8.73193e-05   3.81022e-05 DIIS
@DF-RKS iter  40:  -711.30848887893785    1.41471e-04   2.02274e-05 DIIS
@DF-RKS iter  41:  -711.30867408806660   -1.85209e-04   4.17778e-05 DIIS
@DF-RKS iter  42:  -711.30882794924912   -1.53861e-04   7.09231e-05 DIIS
@DF-RKS iter  43:  -711.30822742665396    6.00523e-04   2.42105e-05 DIIS
@DF-RKS iter  44:  -711.30820670823528    2.07184e-05   2.56441e-05 DIIS
@DF-RKS iter  45:  -711.30822917589148   -2.24677e-05   2.28533e-05 DIIS
@DF-RKS iter  46:  -711.30826109837471   -3.19225e-05   2.19282e-05 DIIS
@DF-RKS iter  47:  -711.30832661885313   -6.55205e-05   1.56617e-05 DIIS
@DF-RKS iter  48:  -711.30834465796158   -1.80391e-05   1.55904e-05 DIIS
@DF-RKS iter  49:  -711.30831898536940    2.56726e-05   1.72297e-05 DIIS
@DF-RKS iter  50:  -711.30821673059495    1.02255e-04   2.55526e-05 DIIS
@DF-RKS iter  51:  -711.30820102082396    1.57098e-05   2.75496e-05 DIIS
@DF-RKS iter  52:  -711.30845537755647   -2.54357e-04   1.70679e-05 DIIS
@DF-RKS iter  53:  -711.30848251886994   -2.71413e-05   1.82129e-05 DIIS
@DF-RKS iter  54:  -711.30851469621950   -3.21773e-05   2.01093e-05 DIIS
@DF-RKS iter  55:  -711.30843348683993    8.12094e-05   1.67845e-05 DIIS
@DF-RKS iter  56:  -711.30836133109472    7.21557e-05   1.98012e-05 DIIS
@DF-RKS iter  57:  -711.30836277750120   -1.44641e-06   2.00470e-05 DIIS
@DF-RKS iter  58:  -711.30837001553289   -7.23803e-06   1.97693e-05 DIIS
@DF-RKS iter  59:  -711.30837197509356   -1.95956e-06   1.98554e-05 DIIS
@DF-RKS iter  60:  -711.30837137908884    5.96005e-07   2.19675e-05 DIIS
@DF-RKS iter  61:  -711.30841383337520   -4.24543e-05   2.30154e-05 DIIS
@DF-RKS iter  62:  -711.30838776933024    2.60640e-05   2.40620e-05 DIIS
@DF-RKS iter  63:  -711.30824110099059    1.46668e-04   3.59754e-05 DIIS
@DF-RKS iter  64:  -711.30796283738050    2.78264e-04   5.59369e-05 DIIS
@DF-RKS iter  65:  -711.30827367061158   -3.10833e-04   1.84464e-05 DIIS
@DF-RKS iter  66:  -711.30820438244893    6.92882e-05   2.42607e-05 DIIS
@DF-RKS iter  67:  -711.30822381118810   -1.94287e-05   2.27545e-05 DIIS
@DF-RKS iter  68:  -711.30827924572452   -5.54345e-05   1.85825e-05 DIIS
@DF-RKS iter  69:  -711.30831816187424   -3.89161e-05   1.52497e-05 DIIS
@DF-RKS iter  70:  -711.30836351992241   -4.53580e-05   1.46259e-05 DIIS
@DF-RKS iter  71:  -711.30850867555989   -1.45156e-04   2.61548e-05 DIIS
@DF-RKS iter  72:  -711.30846241534687    4.62602e-05   2.36315e-05 DIIS
@DF-RKS iter  73:  -711.30849402336594   -3.16080e-05   2.73646e-05 DIIS
@DF-RKS iter  74:  -711.30831707529831    1.76948e-04   1.96804e-05 DIIS
@DF-RKS iter  75:  -711.30832407033245   -6.99503e-06   2.00564e-05 DIIS
@DF-RKS iter  76:  -711.30835312441650   -2.90541e-05   1.94692e-05 DIIS
@DF-RKS iter  77:  -711.30839229378626   -3.91694e-05   2.32373e-05 DIIS
@DF-RKS iter  78:  -711.30841635871457   -2.40649e-05   2.39439e-05 DIIS
@DF-RKS iter  79:  -711.30840236890629    1.39898e-05   2.35632e-05 DIIS
@DF-RKS iter  80:  -711.30838865055148    1.37184e-05   2.35394e-05 DIIS
@DF-RKS iter  81:  -711.30813620390541    2.52447e-04   4.15899e-05 DIIS
@DF-RKS iter  82:  -711.30819498582935   -5.87819e-05   2.88625e-05 DIIS
@DF-RKS iter  83:  -711.30823030947397   -3.53236e-05   2.56687e-05 DIIS
@DF-RKS iter  84:  -711.30825462842449   -2.43190e-05   2.17255e-05 DIIS
@DF-RKS iter  85:  -711.30825458633751    4.20870e-08   2.13465e-05 DIIS
@DF-RKS iter  86:  -711.30830878991901   -5.42036e-05   1.80605e-05 DIIS
@DF-RKS iter  87:  -711.30832822846810   -1.94385e-05   1.51726e-05 DIIS
@DF-RKS iter  88:  -711.30840832650995   -8.00980e-05   1.45532e-05 DIIS
@DF-RKS iter  89:  -711.30848745254923   -7.91260e-05   1.96155e-05 DIIS
@DF-RKS iter  90:  -711.30830073985339    1.86713e-04   2.04941e-05 DIIS
@DF-RKS iter  91:  -711.30834041007574   -3.96702e-05   1.84830e-05 DIIS
@DF-RKS iter  92:  -711.30822135743551    1.19053e-04   2.66836e-05 DIIS
@DF-RKS iter  93:  -711.30821826849137    3.08894e-06   2.82262e-05 DIIS
@DF-RKS iter  94:  -711.30831345907643   -9.51906e-05   2.07153e-05 DIIS
@DF-RKS iter  95:  -711.30832482980293   -1.13707e-05   2.00120e-05 DIIS
@DF-RKS iter  96:  -711.30832684250720   -2.01270e-06   2.01654e-05 DIIS
@DF-RKS iter  97:  -711.30831900230419    7.84020e-06   2.06105e-05 DIIS
@DF-RKS iter  98:  -711.30833025035633   -1.12481e-05   2.00695e-05 DIIS
@DF-RKS iter  99:  -711.30830201120114    2.82392e-05   2.10324e-05 DIIS
@DF-RKS iter 100:  -711.30852744550032   -2.25434e-04   2.51374e-05 DIIS
@DF-RKS iter 101:  -711.30832932367070    1.98122e-04   2.12757e-05 DIIS
@DF-RKS iter 102:  -711.30810139362291    2.27930e-04   4.42176e-05 DIIS
@DF-RKS iter 103:  -711.30804632377351    5.50698e-05   4.80487e-05 DIIS
@DF-RKS iter 104:  -711.30818903925183   -1.42715e-04   3.09916e-05 DIIS
@DF-RKS iter 105:  -711.30821030112406   -2.12619e-05   2.59901e-05 DIIS
@DF-RKS iter 106:  -711.30823576346370   -2.54623e-05   2.30938e-05 DIIS
@DF-RKS iter 107:  -711.30820712239574    2.86411e-05   2.45622e-05 DIIS
@DF-RKS iter 108:  -711.30828966329318   -8.25409e-05   1.48244e-05 DIIS
@DF-RKS iter 109:  -711.30829266164722   -2.99835e-06   1.40822e-05 DIIS
@DF-RKS iter 110:  -711.30832587098371   -3.32093e-05   1.22408e-05 DIIS
@DF-RKS iter 111:  -711.30838999783771   -6.41269e-05   1.07335e-05 DIIS
@DF-RKS iter 112:  -711.30832726460972    6.27332e-05   1.17934e-05 DIIS
@DF-RKS iter 113:  -711.30839903479114   -7.17702e-05   1.09355e-05 DIIS
@DF-RKS iter 114:  -711.30917945210228   -7.80417e-04   1.86889e-04 ADIIS/DIIS
@DF-RKS iter 115:  -711.30894932894080    2.30123e-04   8.67767e-05 DIIS
@DF-RKS iter 116:  -711.30876141453132    1.87914e-04   5.35794e-05 DIIS
@DF-RKS iter 117:  -711.30893941456907   -1.78000e-04   1.08218e-04 ADIIS/DIIS
@DF-RKS iter 118:  -711.30880683895805    1.32576e-04   8.46508e-05 DIIS
@DF-RKS iter 119:  -711.30859564583045    2.11193e-04   5.29460e-05 DIIS
@DF-RKS iter 120:  -711.30877307776439   -1.77432e-04   8.51550e-05 DIIS
@DF-RKS iter 121:  -711.30871524117947    5.78366e-05   7.40876e-05 DIIS
@DF-RKS iter 122:  -711.30865452145235    6.07197e-05   6.34712e-05 DIIS
@DF-RKS iter 123:  -711.30829702889275    3.57493e-04   3.33090e-05 DIIS
@DF-RKS iter 124:  -711.30845117836066   -1.54149e-04   4.42184e-05 DIIS
@DF-RKS iter 125:  -711.30879198324601   -3.40805e-04   8.82744e-05 DIIS
@DF-RKS iter 126:  -711.30877727174379    1.47115e-05   7.95247e-05 DIIS
@DF-RKS iter 127:  -711.30858733570471    1.89936e-04   5.81150e-05 DIIS
@DF-RKS iter 128:  -711.30884551836346   -2.58183e-04   1.56263e-04 ADIIS/DIIS
@DF-RKS iter 129:  -711.30882110112339    2.44172e-05   1.47317e-04 ADIIS/DIIS
@DF-RKS iter 130:  -711.30825142663207    5.69674e-04   4.73313e-05 DIIS
@DF-RKS iter 131:  -711.30764554882830    6.05878e-04   8.46679e-05 DIIS
@DF-RKS iter 132:  -711.30809575328260   -4.50204e-04   4.29464e-05 DIIS
@DF-RKS iter 133:  -711.30810295990341   -7.20662e-06   3.43357e-05 DIIS
@DF-RKS iter 134:  -711.30823909315836   -1.36133e-04   2.31113e-05 DIIS
@DF-RKS iter 135:  -711.30825050994304   -1.14168e-05   1.80032e-05 DIIS
@DF-RKS iter 136:  -711.30820917652670    4.13334e-05   1.91462e-05 DIIS
@DF-RKS iter 137:  -711.30819074785802    1.84287e-05   1.98341e-05 DIIS
@DF-RKS iter 138:  -711.30829100547908   -1.00258e-04   1.34189e-05 DIIS
@DF-RKS iter 139:  -711.30835758248952   -6.65770e-05   1.03484e-05 DIIS
@DF-RKS iter 140:  -711.30859323175480   -2.35649e-04   3.89271e-05 DIIS
@DF-RKS iter 141:  -711.30843941137869    1.53820e-04   1.20054e-05 DIIS
@DF-RKS iter 142:  -711.30868641509835   -2.47004e-04   4.94454e-05 DIIS
@DF-RKS iter 143:  -711.30856785740195    1.18558e-04   3.37886e-05 DIIS
@DF-RKS iter 144:  -711.30862617401021   -5.83166e-05   4.18258e-05 DIIS
@DF-RKS iter 145:  -711.30868618551858   -6.00115e-05   4.31107e-05 DIIS
@DF-RKS iter 146:  -7
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.1

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 Training Optimization Dataset Part 1 v4.0
Dataset Type optimization
UTC Datetime 2024-11-26 12:08 UTC

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

OptimizationRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 131175 1 0 9 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
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 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138930701}
-------------------------------------
-------------------------------------
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 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, 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 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, 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 1.9.1 release

Git: Rev {} zzzzzzz


D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole

Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour

-----------------------------------------------------------------------


Psi4 started on: Tuesday, 26 November 2024 08:49AM

Process ID: 7667
Host:       openff-qca-qm-arm-nagl2-small-7fbbdbf6d8-q4m2j
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory:     8.0 GiB
Threads:    6

==> 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, 11, 1.0], [0, 12, 1.0], [0, 13, 1.0], [1, 2, 2.0], [1, 5, 1.0],
[2, 3, 1.0], [2, 8, 1.0], [3, 4, 2.0], [3, 14, 1.0], [4, 5, 1.0], [4, 6, 1.0],
[6, 7, 2.0], [6, 15, 1.0], [8, 9, 2.0], [8, 10, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:15][C:4]1=[C:5]([O:6][C:2](=[C:3]1[S:9](=[O:10])[O-:11])[C:1]([H:12])([H:13])[H:14])[C:7](=[O:8])[H:16]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-0.30964094, 2.84675843, -4.02249919, 0.00970295, 1.34716804, -1.70425984, 1.67934646,
1.4643531999999997, 0.28465845, 0.99930341, -0.5199515, 1.9432437599999999, -1.03713485,
-1.70887343, 0.85028448, -1.65166492, -0.58269631, -1.37392686, -2.50965329,
-3.8130643199999996, 1.64733968, -3.58400277, -5.32157146, 0.17692903, 4.08138283,
3.5661079899999995, 0.68126498, 3.1520922, 6.16298695, 0.77084931, 6.3232303299999995,
2.82370896, -0.7446775, 0.80453004, 2.0533914, -5.5754297, 0.33520903999999996,
4.792671219999999, -3.7372743999999996, -2.30182236, 2.87677897, -4.57614025, 1.88436936,
-1.0217623399999998, 3.7154860099999993, -2.74194435, -4.17033048, 3.73259864],
'id': 123884161,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:15][C:4]1=[C:5]([O:6][C:2](=[C:3]1[S:9](=[O:10])[O-:11])[C:1]([H:12])([H:13])[H:14])[C:7](=[O:8])[H:16]',
'molecular_formula': 'C6H5O4S',
'molecule_hash': 'e9dd37363217ac81f92a25cc03fc9428094fdecd'},
'molecular_charge': -1.0,
'molecular_multiplicity': 1,
'name': 'C6H5O4S',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['C', 'C', 'C', 'C', 'C', 'O', 'C', 'O', 'S', 'O', 'O', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------

Scratch directory: /fscratch/tmpa_nexhx8_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=

Primary   basis highest AM E, G, H:  6, 6, 3
Auxiliary basis highest AM E, G, H:  7, 7, 4
Onebody   basis highest AM E, G, H:  -, -, -
Solid Harmonics ordering:            Gaussian

*** tstart() called on openff-qca-qm-arm-nagl2-small-7fbbdbf6d8-q4m2j
*** at Tue Nov 26 08:49:13 2024

=> Loading Basis Set <=

Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1-5, 7      entry C          line    89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 6, 8, 10-11 entry O          line   135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 9           entry S          line   355 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12-16       entry H          line    11 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
6 Threads,   8192 MiB Core
---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Bohr), charge = -1, multiplicity = 1:

Center              X                  Y                   Z               Mass
------------   -----------------  -----------------  -----------------  -----------------
C           -0.309640940000     2.846758430000    -4.022499190000    12.000000000000
C            0.009702950000     1.347168040000    -1.704259840000    12.000000000000
C            1.679346460000     1.464353200000     0.284658450000    12.000000000000
C            0.999303410000    -0.519951500000     1.943243760000    12.000000000000
C           -1.037134850000    -1.708873430000     0.850284480000    12.000000000000
O           -1.651664920000    -0.582696310000    -1.373926860000    15.994914619570
C           -2.509653290000    -3.813064320000     1.647339680000    12.000000000000
O           -3.584002770000    -5.321571460000     0.176929030000    15.994914619570
S            4.081382830000     3.566107990000     0.681264980000    31.972071174400
O            3.152092200000     6.162986950000     0.770849310000    15.994914619570
O            6.323230330000     2.823708960000    -0.744677500000    15.994914619570
H            0.804530040000     2.053391400000    -5.575429700000     1.007825032230
H            0.335209040000     4.792671220000    -3.737274400000     1.007825032230
H           -2.301822360000     2.876778970000    -4.576140250000     1.007825032230
H            1.884369360000    -1.021762340000     3.715486010000     1.007825032230
H           -2.741944350000    -4.170330480000     3.732598640000     1.007825032230

Running in c1 symmetry.

Rotational constants: A =      0.07530  B =      0.01664  C =      0.01497 [cm^-1]
Rotational constants: A =   2257.46916  B =    498.71833  C =    448.81967 [MHz]
Nuclear repulsion =  698.565546859023925

Charge       = -1
Multiplicity = 1
Electrons    = 90
Nalpha       = 45
Nbeta        = 45

==> Algorithm <==

SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold   = 1.00e-08
Density threshold  = 1.00e-08
Integral threshold = 1.00e-12

==> Primary Basis <==

Basis Set: DZVP
Blend: DZVP
Number of shells: 78
Number of basis functions: 168
Number of Cartesian functions: 179
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           =         336531
Total Blocks           =           2512
Max Points             =            256
Max Functions          =            155
Weights Tolerance      =       1.00E-15

=> Loading Basis Set <=

Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-5, 7      entry C          line   192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 6, 8, 10-11 entry O          line   312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 9           entry S          line   897 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12-16       entry H          line    12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs

==> Integral Setup <==

DFHelper Memory: AOs need 0.205 GiB; user supplied 4.872 GiB.
Using in-core AOs.

==> MemDFJK: Density-Fitted J/K Matrices <==

J tasked:                   Yes
K tasked:                   Yes
wK tasked:                   No
OpenMP threads:               6
Memory [MiB]:              4988
Algorithm:                 Core
Schwarz Cutoff:           1E-12
Mask sparsity (%):       7.0224
Fitting Condition:        1E-10

=> Auxiliary Basis Set <=

Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 318
Number of basis functions: 976
Number of Cartesian functions: 1161
Spherical Harmonics?: true
Max angular momentum: 4

Cached 100.0% of DFT collocation blocks in 1.128 [GiB].

Minimum eigenvalue in the overlap matrix is 1.1008618146E-03.
Reciprocal condition number of the overlap matrix is 1.7274506259E-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        168     168
-------------------------
Total     168     168
-------------------------

==> Iterations <==

Total Energy        Delta E     RMS |[F,P]|

@DF-RKS iter SAD:  -930.72317338884829   -9.30723e+02   0.00000e+00
@DF-RKS iter   1:  -929.97945006693499    7.43723e-01   7.29027e-03 DIIS/ADIIS
@DF-RKS iter   2:  -928.39152873831745    1.58792e+00   1.19042e-02 DIIS/ADIIS
@DF-RKS iter   3:  -930.38839286923326   -1.99686e+00   4.49265e-03 DIIS/ADIIS
@DF-RKS iter   4:  -930.71523598185513   -3.26843e-01   1.04788e-03 DIIS/ADIIS
@DF-RKS iter   5:  -930.71741548418913   -2.17950e-03   1.13209e-03 DIIS/ADIIS
@DF-RKS iter   6:  -930.73301960376216   -1.56041e-02   2.83280e-04 DIIS/ADIIS
@DF-RKS iter   7:  -930.73406220379127   -1.04260e-03   9.77658e-05 DIIS
@DF-RKS iter   8:  -930.73423162802851   -1.69424e-04   3.26511e-05 DIIS
@DF-RKS iter   9:  -930.73429495259381   -6.33246e-05   2.29775e-05 DIIS
@DF-RKS iter  10:  -930.73435938672230   -6.44341e-05   2.34982e-05 DIIS
@DF-RKS iter  11:  -930.73439755669858   -3.81700e-05   2.67128e-05 DIIS
@DF-RKS iter  12:  -930.73430948142391    8.80753e-05   2.66855e-05 DIIS
@DF-RKS iter  13:  -930.73429254559142    1.69358e-05   2.52913e-05 DIIS
@DF-RKS iter  14:  -930.73423612785518    5.64177e-05   2.45334e-05 DIIS
@DF-RKS iter  15:  -930.73418614186357    4.99860e-05   1.33176e-05 DIIS
@DF-RKS iter  16:  -930.73424385959095   -5.77177e-05   2.32673e-05 DIIS
@DF-RKS iter  17:  -930.73430757063932   -6.37110e-05   2.02334e-05 DIIS
@DF-RKS iter  18:  -930.73438229027306   -7.47196e-05   2.08221e-05 DIIS
@DF-RKS iter  19:  -930.73428989763761    9.23926e-05   1.96417e-05 DIIS
@DF-RKS iter  20:  -930.73401690482854    2.72993e-04   5.75295e-05 DIIS
@DF-RKS iter  21:  -930.73355244201446    4.64463e-04   1.52166e-04 DIIS/ADIIS
@DF-RKS iter  22:  -930.73390955104389   -3.57109e-04   8.83779e-05 DIIS
@DF-RKS iter  23:  -930.73404874809978   -1.39197e-04   4.07869e-05 DIIS
@DF-RKS iter  24:  -930.73407317770125   -2.44296e-05   2.56454e-05 DIIS
@DF-RKS iter  25:  -930.73407386901556   -6.91314e-07   2.46648e-05 DIIS
@DF-RKS iter  26:  -930.73405972526655    1.41437e-05   3.29546e-05 DIIS
@DF-RKS iter  27:  -930.73408416127677   -2.44360e-05   2.53467e-06 DIIS
@DF-RKS iter  28:  -930.73408194492015    2.21636e-06   6.10356e-06 DIIS
@DF-RKS iter  29:  -930.73407925792628    2.68699e-06   8.30993e-06 DIIS
@DF-RKS iter  30:  -930.73408186390702   -2.60598e-06   1.68875e-06 DIIS
@DF-RKS iter  31:  -930.73408181584762    4.80594e-08   1.03813e-06 DIIS
@DF-RKS iter  32:  -930.73408479639556   -2.98055e-06   1.52140e-06 DIIS
@DF-RKS iter  33:  -930.73408657104176   -1.77465e-06   1.55285e-06 DIIS
@DF-RKS iter  34:  -930.73407872748840    7.84355e-06   2.42095e-06 DIIS
@DF-RKS iter  35:  -930.73407670327379    2.02421e-06   3.22534e-06 DIIS
@DF-RKS iter  36:  -930.73407940421669   -2.70094e-06   2.21302e-06 DIIS
@DF-RKS iter  37:  -930.73408156788673   -2.16367e-06   1.53158e-06 DIIS
@DF-RKS iter  38:  -930.73408225195340   -6.84067e-07   1.46493e-06 DIIS
@DF-RKS iter  39:  -930.73408244473330   -1.92780e-07   1.40037e-06 DIIS
@DF-RKS iter  40:  -930.73408024989862    2.19483e-06   1.70163e-06 DIIS
@DF-RKS iter  41:  -930.73407372697409    6.52292e-06   3.68895e-06 DIIS
@DF-RKS iter  42:  -930.73406638449183    7.34248e-06   5.74791e-06 DIIS
@DF-RKS iter  43:  -930.73406938515086   -3.00066e-06   5.08413e-06 DIIS
@DF-RKS iter  44:  -930.73407323170932   -3.84656e-06   4.03667e-06 DIIS
@DF-RKS iter  45:  -930.73405976253093    1.34692e-05   7.20145e-06 DIIS
@DF-RKS iter  46:  -930.73406646860724   -6.70608e-06   5.62696e-06 DIIS
@DF-RKS iter  47:  -930.73407118168643   -4.71308e-06   4.25479e-06 DIIS
@DF-RKS iter  48:  -930.73408685570530   -1.56740e-05   2.67328e-06 DIIS
@DF-RKS iter  49:  -930.73407479339903    1.20623e-05   3.31148e-06 DIIS
@DF-RKS iter  50:  -930.73406253854318    1.22549e-05   6.69225e-06 DIIS
@DF-RKS iter  51:  -930.73406085669671    1.68185e-06   7.10125e-06 DIIS
@DF-RKS iter  52:  -930.73404591841688    1.49383e-05   1.01231e-05 DIIS
@DF-RKS iter  53:  -930.73406794843299   -2.20300e-05   5.39053e-06 DIIS
@DF-RKS iter  54:  -930.73406399794590    3.95049e-06   6.33863e-06 DIIS
@DF-RKS iter  55:  -930.73405275789719    1.12400e-05   8.63969e-06 DIIS
@DF-RKS iter  56:  -930.73405005071629    2.70718e-06   9.12530e-06 DIIS
@DF-RKS iter  57:  -930.73403926969581    1.07810e-05   1.10709e-05 DIIS
@DF-RKS iter  58:  -930.73400964115763    2.96285e-05   1.55822e-05 DIIS
@DF-RKS iter  59:  -930.73408067499338   -7.10338e-05   1.69863e-06 DIIS
@DF-RKS iter  60:  -930.73408349083877   -2.81585e-06   1.75845e-06 DIIS
@DF-RKS iter  61:  -930.73408920493318   -5.71409e-06   4.02480e-06 DIIS
@DF-RKS iter  62:  -930.73407914748327    1.00574e-05   2.12509e-06 DIIS
@DF-RKS iter  63:  -930.73407872080804    4.26675e-07   2.26962e-06 DIIS
@DF-RKS iter  64:  -930.73407919821352   -4.77405e-07   2.16380e-06 DIIS
@DF-RKS iter  65:  -930.73407788937834    1.30884e-06   2.55389e-06 DIIS
@DF-RKS iter  66:  -930.73407865078320   -7.61405e-07   2.34168e-06 DIIS
@DF-RKS iter  67:  -930.73408212285608   -3.47207e-06   1.69276e-06 DIIS
@DF-RKS iter  68:  -930.73408228542235   -1.62566e-07   1.71994e-06 DIIS
@DF-RKS iter  69:  -930.73408189949453    3.85928e-07   1.68686e-06 DIIS
@DF-RKS iter  70:  -930.73408248566670   -5.86172e-07   1.70116e-06 DIIS
@DF-RKS iter  71:  -930.73408336287855   -8.77212e-07   1.84329e-06 DIIS
@DF-RKS iter  72:  -930.73407912867890    4.23420e-06   2.16220e-06 DIIS
@DF-RKS iter  73:  -930.73407935016394   -2.21485e-07   2.09484e-06 DIIS
@DF-RKS iter  74:  -930.73407964622766   -2.96064e-07   2.02198e-06 DIIS
@DF-RKS iter  75:  -930.73408045377971   -8.07552e-07   1.80606e-06 DIIS
@DF-RKS iter  76:  -930.73408224565821   -1.79188e-06   1.67402e-06 DIIS
@DF-RKS iter  77:  -930.73408016897918    2.07668e-06   1.85300e-06 DIIS
@DF-RKS iter  78:  -930.73408162616249   -1.45718e-06   1.62113e-06 DIIS
@DF-RKS iter  79:  -930.73408255222182   -9.26059e-07   1.59178e-06 DIIS
@DF-RKS iter  80:  -930.73408329851736   -7.46296e-07   1.64222e-06 DIIS
@DF-RKS iter  81:  -930.73408562738496   -2.32887e-06   2.16816e-06 DIIS
@DF-RKS iter  82:  -930.73409867172802   -1.30443e-05   7.76622e-06 DIIS
@DF-RKS iter  83:  -930.73408849629550    1.01754e-05   3.51270e-06 DIIS
@DF-RKS iter  84:  -930.73408627619835    2.22010e-06   2.65362e-06 DIIS
@DF-RKS iter  85:  -930.73408942064100   -3.14444e-06   4.06488e-06 DIIS
@DF-RKS iter  86:  -930.73408420331407    5.21733e-06   2.01921e-06 DIIS
@DF-RKS iter  87:  -930.73408494618195   -7.42868e-07   2.30393e-06 DIIS
@DF-RKS iter  88:  -930.73408135980583    3.58638e-06   1.89011e-06 DIIS
@DF-RKS iter  89:  -930.73407838502476    2.97478e-06   2.64700e-06 DIIS
@DF-RKS iter  90:  -930.73408125314688   -2.86812e-06   1.90844e-06 DIIS
@DF-RKS iter  91:  -930.73408684043090   -5.58728e-06   3.15192e-06 DIIS
@DF-RKS iter  92:  -930.73408823416923   -1.39374e-06   3.76047e-06 DIIS
@DF-RKS iter  93:  -930.73408485109280    3.38308e-06   2.32782e-06 DIIS
@DF-RKS iter  94:  -930.73408566287173   -8.11779e-07   2.54416e-06 DIIS
@DF-RKS iter  95:  -930.73408573127381   -6.84021e-08   2.53618e-06 DIIS
@DF-RKS iter  96:  -930.73408590116003   -1.69886e-07   2.58300e-06 DIIS
@DF-RKS iter  97:  -930.73408569547473    2.05685e-07   2.52449e-06 DIIS
@DF-RKS iter  98:  -930.73408567991646    1.55583e-08   2.50318e-06 DIIS
@DF-RKS iter  99:  -930.73408760123959   -1.92132e-06   3.25906e-06 DIIS
@DF-RKS iter 100:  -930.73407991055763    7.69068e-06   2.24108e-06 DIIS
@DF-RKS iter 101:  -930.73407935784951    5.52708e-07   2.44573e-06 DIIS
@DF-RKS iter 102:  -930.73407905453212    3.03317e-07   2.53244e-06 DIIS
@DF-RKS iter 103:  -930.73407465442801    4.40010e-06   4.07948e-06 DIIS
@DF-RKS iter 104:  -930.73407617589817   -1.52147e-06   3.49308e-06 DIIS
@DF-RKS iter 105:  -930.73407939562924   -3.21973e-06   2.27397e-06 DIIS
@DF-RKS iter 106:  -930.73407921016269    1.85467e-07   2.24132e-06 DIIS
@DF-RKS iter 107:  -930.73407798661776    1.22354e-06   2.54547e-06 DIIS
@DF-RKS iter 108:  -930.73407707729245    9.09325e-07   2.78056e-06 DIIS
@DF-RKS iter 109:  -930.73407729370251   -2.16410e-07   2.72903e-06 DIIS
@DF-RKS iter 110:  -930.73408249141175   -5.19771e-06   1.30778e-06 DIIS
@DF-RKS iter 111:  -930.73408576700263   -3.27559e-06   2.16377e-06 DIIS
@DF-RKS iter 112:  -930.73408454637604    1.22063e-06   1.78151e-06 DIIS
@DF-RKS iter 113:  -930.73408073566782    3.81071e-06   1.63653e-06 DIIS
@DF-RKS iter 114:  -930.73408242535118   -1.68968e-06   1.49614e-06 DIIS
@DF-RKS iter 115:  -930.73408155740015    8.67951e-07   1.59009e-06 DIIS
@DF-RKS iter 116:  -930.73408129652580    2.60874e-07   1.66225e-06 DIIS
@DF-RKS iter 117:  -930.73408131065503   -1.41292e-08   1.66587e-06 DIIS
@DF-RKS iter 118:  -930.73408136586431   -5.52093e-08   1.67060e-06 DIIS
@DF-RKS iter 119:  -930.73408132978284    3.60815e-08   1.68094e-06 DIIS
@DF-RKS iter 120:  -930.73407171013912    9.61964e-06   4.87384e-06 DIIS
@DF-RKS iter 121:  -930.73407879048114   -7.08034e-06   2.25023e-06 DIIS
@DF-RKS iter 122:  -930.73407095008361    7.84040e-06   4.32506e-06 DIIS
@DF-RKS iter 123:  -930.73407448860780   -3.53852e-06   3.14748e-06 DIIS
@DF-RKS iter 124:  -930.73407963749105   -5.14888e-06   1.61505e-06 DIIS
@DF-RKS iter 125:  -930.73407914200038    4.95491e-07   1.70989e-06 DIIS
@DF-RKS iter 126:  -930.73407888147324    2.60527e-07   1.76379e-06 DIIS
@DF-RKS iter 127:  -930.73407841704227    4.64431e-07   1.88115e-06 DIIS
@DF-RKS iter 128:  -930.73407735332148    1.06372e-06   2.20773e-06 DIIS
@DF-RKS iter 129:  -930.73407921923626   -1.86591e-06   1.65851e-06 DIIS
@DF-RKS iter 130:  -930.73408308160776   -3.86237e-06   1.36997e-06 DIIS
@DF-RKS iter 131:  -930.73408682659647   -3.74499e-06   2.59442e-06 DIIS
@DF-RKS iter 132:  -930.73408490676059    1.91984e-06   1.94981e-06 DIIS
@DF-RKS iter 133:  -930.73408551163675   -6.04876e-07   2.30377e-06 DIIS
@DF-RKS iter 134:  -930.73408466388821    8.47749e-07   2.15930e-06 DIIS
@DF-RKS iter 135:  -930.73408430970085    3.54187e-07   2.09728e-06 DIIS
@DF-RKS iter 136:  -930.73408404965062    2.60050e-07   2.00256e-06 DIIS
@DF-RKS iter 137:  -930.73408412079084   -7.11402e-08   2.03826e-06 DIIS
@DF-RKS iter 138:  -930.73408439917057   -2.78380e-07   2.14085e-06 DIIS
@DF-RKS iter 139:  -930.73408607162753   -1.67246e-06   2.90772e-06 DIIS
@DF-RKS iter 140:  -930.73407926931384    6.80231e-06   2.57662e-06 DIIS
@DF-RKS iter 141:  -930.73408136698254   -2.09767e-06   1.94429e-06 DIIS
@DF-RKS iter 142:  -930.73408232198472   -9.55002e-07   1.83091e-06 DIIS
@DF-RKS iter 143:  -930.73408234540568   -2.34210e-08   1.81263e-06 DIIS
@DF-RKS iter 144:  -930.73408198750963    3.57896e-07   1.76647e-06 DIIS
@DF-RKS iter 145:  -930.73408112301411    8.64496e-07   1.72701e-06 DIIS
@DF-RKS iter 146:  -930.73408120219290   -7.91788e-08   1.67190e-06 DIIS
@DF-RKS iter 147:  -930.73408015705002    1.04514e-06   1.84813e-06 DIIS
@DF-RKS iter 148:  -930.73407814116979    2.01588e-06   2.41558e-06 DIIS
@DF-RKS iter 149:  -930.73408298914387   -4.84797e-06   1.67583e-06 DIIS
@DF-RKS iter 150:  -930.73408580222281   -2.81308e-06   2.40947e-06 DIIS
@DF-RKS iter 151:  -930.73408824239777   -2.44017e-06   3.61408e-06 DIIS
@DF-RKS iter 152:  -930.73408507509009    3.16731e-06   2.31992e-06 DIIS
@DF-RKS iter 153:  -930.73408691549912   -1.84041e-06   3.00799e-06 DIIS
@DF-RKS iter 154:  -930.73408611348464    8.02014e-07   2.60800e-06 DIIS
@DF-RKS iter 155:  -930.73408520580801    9.07677e-07   2.24995e-06 DIIS
@DF-RKS iter 156:  -930.73408458529502    6.20513e-07   2.02815e-06 DIIS
@DF-RKS iter 157:  -930.73408397079038    6.14505e-07   1.91988e-06 DIIS
@DF-RKS iter 158:  -930.73408346858548    5.02205e-07   1.82704e-06 DIIS
@DF-RKS iter 159:  -930.73407649136198    6.97722e-06   3.15346e-06 DIIS
@DF-RKS iter 160:  -930.73408515668007   -8.66532e-06   2.17699e-06 DIIS
@DF-RKS iter 161:  -930.73408633047859   -1.17380e-06   2.59972e-06 DIIS
@DF-RKS iter 162:  -930.73408589869155    4.31787e-07   2.39111e-06 DIIS
@DF-RKS iter 163:  -930.73408553013940    3.68552e-07   2.33823e-06 DIIS
@DF-RKS iter 164:  -930.73408529769824    2.32441e-07   2.50904e-06 DIIS
@DF-RKS iter 165:  -930.73408503731412    2.60384e-07   2.36123e-06 DIIS
@DF-RKS iter 166:  -930.73408492165902    1.15655e-07   2.18909e-06 DIIS
@DF-RKS iter 167:  -930.73408469226320    2.29396e-07   2.09051e-06 DIIS
@DF-RKS iter 168:  -930.73408420657199    4.85691e-07   2.04879e-06 DIIS
@DF-RKS iter 169:  -930.73408438408239   -1.77510e-07   2.16651e-06 DIIS
@DF-RKS iter 170:  -930.73407980855154    4.57553e-06   2.32326e-06 DIIS
@DF-RKS iter 171:  -930.73408555187802   -5.74333e-06   2.57013e-06 DIIS
@DF-RKS iter 172:  -930.73408723853663   -1.68666e-06   3.21807e-06 DIIS
@DF-RKS iter 173:  -930.73409415711740   -6.91858e-06   6.16090e-06 DIIS
@DF-RKS iter 174:  -930.73408877962152    5.37750e-06   3.76032e-06 DIIS
@DF-RKS iter 175:  -930.73407807462240    1.07050e-05   2.33316e-06 DIIS
@DF-RKS iter 176:  -930.73407626543838    1.80918e-06   2.92266e-06 DIIS
@DF-RKS iter 177:  -930.73408045183169   -4.18639e-06   1.75937e-06 DIIS
@DF-RKS iter 178:  -930.73408676776626   -6.31593e-06   2.98118e-06 DIIS
@DF-RKS iter 179:  -930.73409197773458   -5.20997e-06   5.30592e-06 DIIS
@DF-RKS iter 180:  -930.73409163788403    3.39851e-07   5.15673e-06 DIIS
@DF-RKS iter 181:  -930.73408995916975    1.67871e-06   4.43463e-06 DIIS
@DF-RKS iter 182:  -930.73408987907987    8.00899e-08   4.41296e-06 DIIS
@DF-RKS iter 183:  -930.73409003848053   -1.59401e-07   4.46804e-06 DIIS
@DF-RKS iter 184:  -930.73408913397088    9.04510e-07   4.07798e-06 DIIS
@DF-RKS iter 185:  -930.73408920206919   -6.80983e-08   4.07874e-06 DIIS
@DF-RKS iter 186:  -930.73409162779467   -2.42573e-06   5.13863e-06 DIIS
@DF-RKS iter 187:  -930.73408198398033    9.64381e-06   2.37620e-06 DIIS
@DF-RKS iter 188:  -930.73407849418516    3.48980e-06   2.79752e-06 DIIS
@DF-RKS iter 189:  -930.73409564574592   -1.71516e-05   7.52952e-06 DIIS
@DF-RKS iter 190:  -930.73410367608494   -8.03034e-06   1.09400e-05 DIIS
@DF-RKS iter 191:  -930.73410222853215    1.44755e-06   1.03779e-05 DIIS
@DF-RKS iter 192:  -930.73408773045639    1.44981e-05   3.73585e-06 DIIS
@DF-RKS iter 193:  -930.73408468707646    3.04338e-06   2.29829e-06 DIIS
@DF-RKS iter 194:  -930.73408755476396   -2.86769e-06   3.53651e-06 DIIS
@DF-RKS iter 195:  -930.73408920016163   -1.64540e-06   4.26583e-06 DIIS
@DF-RKS iter 196:  -930.73408996853232   -7.68371e-07   4.63072e-06 DIIS
@DF-RKS iter 197:  -930.73408520525300    4.76328e-06   2.52146e-06 DIIS
@DF-RKS iter 198:  -930.73408156848757    3.63677e-06   1.62176e-06 DIIS
@DF-RKS iter 199:  -930.73407773843610    3.83005e-06   2.48875e-06 DIIS
@DF-RKS iter 200:  -930.73407671515565    1.02328e-06   2.79726e-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 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, 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 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, 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 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{138945522}
-------------------------------------
-------------------------------------
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 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, 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 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, 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 1.9.1 release

Git: Rev {} zzzzzzz


D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole

Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour

-----------------------------------------------------------------------


Psi4 started on: Tuesday, 26 November 2024 06:48AM

Process ID: 13336
Host:       openff-qca-qm-arm-nagl2-small-7fbbdbf6d8-bb9xk
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory:     8.0 GiB
Threads:    6

==> 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, 6, 1.0], [0, 7, 1.0], [0, 8, 1.0], [1, 2, 1.0], [1, 9, 1.0],
[1, 10, 1.0], [2, 3, 1.0], [2, 4, 1.0], [2, 5, 1.0], [3, 11, 1.0], [3, 12, 1.0],
[3, 13, 1.0], [4, 14, 1.0], [4, 15, 1.0], [4, 16, 1.0], [5, 17, 1.0], [5, 18, 1.0],
[5, 19, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[S:3]([C:4]([H:12])([H:13])[H:14])([C:5]([H:15])([H:16])[H:17])[C:6]([H:18])([H:19])[H:20]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-1.8939860400000001, -2.67657038, 3.95308675, 0.07399235, -0.72095452, 3.26688294,
-3.379e-05, 1.374e-05, -3.965e-05, -3.01585548, 1.2038647299999998, -0.8085885,
0.6039540799999998, -2.77561567, -1.76880211, 2.33781917, 2.29270331, -0.68959304,
-1.82001069, -3.0975899, 5.97675339, -3.7973758599999994, -2.0035536, 3.50035038,
-1.58439607, -4.43757894, 2.91196007, 1.97551816, -1.40393276, 3.6970215099999995,
-0.25025824, 1.04596273, 4.2886348, -3.0035308, 1.62765455, -2.8186128299999997, -3.33150946,
2.90125037, 0.30356516, -4.40714592, -0.24073761, -0.36497725, 0.54641262, -2.27508269,
-3.7603448299999997, -0.85710907, -4.143063, -1.30710449, 2.46190557, -3.46876013,
-1.23301989, 2.24684721, 2.6955343, -2.70193836, 4.161960239999999, 1.5017574, -0.17511257,
1.9186955399999999, 3.96929423, 0.42075342],
'id': 123944211,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[S:3]([C:4]([H:12])([H:13])[H:14])([C:5]([H:15])([H:16])[H:17])[C:6]([H:18])([H:19])[H:20]',
'molecular_formula': 'C5H14S',
'molecule_hash': '274c5651f39c26f62fe8838d81fc602703500f6b'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'C5H14S',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['C', 'C', 'S', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------

Scratch directory: /fscratch/tmpz0glmefb_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=

Primary   basis highest AM E, G, H:  6, 6, 3
Auxiliary basis highest AM E, G, H:  7, 7, 4
Onebody   basis highest AM E, G, H:  -, -, -
Solid Harmonics ordering:            Gaussian

*** tstart() called on openff-qca-qm-arm-nagl2-small-7fbbdbf6d8-bb9xk
*** at Tue Nov 26 06:48:11 2024

=> Loading Basis Set <=

Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1-2, 4-6 entry C          line    89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 3        entry S          line   355 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 7-20     entry H          line    11 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
6 Threads,   8192 MiB Core
---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Bohr), charge = 0, multiplicity = 1:

Center              X                  Y                   Z               Mass
------------   -----------------  -----------------  -----------------  -----------------
C           -1.893986040000    -2.676570380000     3.953086750000    12.000000000000
C            0.073992350000    -0.720954520000     3.266882940000    12.000000000000
S           -0.000033790000     0.000013740000    -0.000039650000    31.972071174400
C           -3.015855480000     1.203864730000    -0.808588500000    12.000000000000
C            0.603954080000    -2.775615670000    -1.768802110000    12.000000000000
C            2.337819170000     2.292703310000    -0.689593040000    12.000000000000
H           -1.820010690000    -3.097589900000     5.976753390000     1.007825032230
H           -3.797375860000    -2.003553600000     3.500350380000     1.007825032230
H           -1.584396070000    -4.437578940000     2.911960070000     1.007825032230
H            1.975518160000    -1.403932760000     3.697021510000     1.007825032230
H           -0.250258240000     1.045962730000     4.288634800000     1.007825032230
H           -3.003530800000     1.627654550000    -2.818612830000     1.007825032230
H           -3.331509460000     2.901250370000     0.303565160000     1.007825032230
H           -4.407145920000    -0.240737610000    -0.364977250000     1.007825032230
H            0.546412620000    -2.275082690000    -3.760344830000     1.007825032230
H           -0.857109070000    -4.143063000000    -1.307104490000     1.007825032230
H            2.461905570000    -3.468760130000    -1.233019890000     1.007825032230
H            2.246847210000     2.695534300000    -2.701938360000     1.007825032230
H            4.161960240000     1.501757400000    -0.175112570000     1.007825032230
H            1.918695540000     3.969294230000     0.420753420000     1.007825032230

Running in c1 symmetry.

Rotational constants: A =      0.11436  B =      0.06555  C =      0.06547 [cm^-1]
Rotational constants: A =   3428.30825  B =   1965.07633  C =   1962.68974 [MHz]
Nuclear repulsion =  359.658107538779575

Charge       = 0
Multiplicity = 1
Electrons    = 60
Nalpha       = 30
Nbeta        = 30

==> 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: 66
Number of basis functions: 116
Number of Cartesian functions: 122
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           =         420767
Total Blocks           =           3123
Max Points             =            256
Max Functions          =            115
Weights Tolerance      =       1.00E-15

=> Loading Basis Set <=

Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-2, 4-6 entry C          line   192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 3        entry S          line   897 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 7-20     entry H          line    12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs

==> Integral Setup <==

DFHelper Memory: AOs need 0.083 GiB; user supplied 4.812 GiB.
Using in-core AOs.

==> MemDFJK: Density-Fitted J/K Matrices <==

J tasked:                   Yes
K tasked:                   Yes
wK tasked:                   No
OpenMP threads:               6
Memory [MiB]:              4927
Algorithm:                 Core
Schwarz Cutoff:           1E-12
Mask sparsity (%):       0.5797
Fitting Condition:        1E-10

=> Auxiliary Basis Set <=

Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 247
Number of basis functions: 755
Number of Cartesian functions: 880
Spherical Harmonics?: true
Max angular momentum: 4

Cached 100.0% of DFT collocation blocks in 1.188 [GiB].

Minimum eigenvalue in the overlap matrix is 5.7343539962E-03.
Reciprocal condition number of the overlap matrix is 9.2970603951E-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        116     116
-------------------------
Total     116     116
-------------------------

==> Iterations <==

Total Energy        Delta E     RMS |[F,P]|

@DF-RKS iter SAD:  -596.79018469449284   -5.96790e+02   0.00000e+00
@DF-RKS iter   1:  -595.85830727828818    9.31877e-01   1.07155e-02 DIIS/ADIIS
@DF-RKS iter   2:  -595.21209356230997    6.46214e-01   1.37970e-02 DIIS/ADIIS
@DF-RKS iter   3:  -596.68429973270270   -1.47221e+00   2.99316e-03 DIIS/ADIIS
@DF-RKS iter   4:  -596.71917264060198   -3.48729e-02   2.26007e-03 DIIS/ADIIS
@DF-RKS iter   5:  -596.75393439467700   -3.47618e-02   8.69077e-04 DIIS/ADIIS
@DF-RKS iter   6:  -596.75920983387505   -5.27544e-03   2.86546e-04 DIIS/ADIIS
@DF-RKS iter   7:  -596.75946686603618   -2.57032e-04   3.15559e-04 DIIS/ADIIS
@DF-RKS iter   8:  -596.76017950441428   -7.12638e-04   1.06973e-04 DIIS/ADIIS
@DF-RKS iter   9:  -596.76031174365414   -1.32239e-04   9.92779e-05 DIIS
@DF-RKS iter  10:  -596.76049157447278   -1.79831e-04   7.20786e-05 DIIS
@DF-RKS iter  11:  -596.76071890808714   -2.27334e-04   4.38012e-05 DIIS
@DF-RKS iter  12:  -596.76087507442469   -1.56166e-04   4.62844e-05 DIIS
@DF-RKS iter  13:  -596.76080166967176    7.34048e-05   3.87375e-05 DIIS
@DF-RKS iter  14:  -596.76066169859632    1.39971e-04   2.87086e-05 DIIS
@DF-RKS iter  15:  -596.76057583451382    8.58641e-05   3.54585e-05 DIIS
@DF-RKS iter  16:  -596.76059428798806   -1.84535e-05   4.12133e-05 DIIS
@DF-RKS iter  17:  -596.76042625557079    1.68032e-04   3.18830e-05 DIIS
@DF-RKS iter  18:  -596.76047539887634   -4.91433e-05   2.92322e-05 DIIS
@DF-RKS iter  19:  -596.76073056400764   -2.55165e-04   2.61411e-05 DIIS
@DF-RKS iter  20:  -596.76134584691295   -6.15283e-04   8.94332e-05 DIIS
@DF-RKS iter  21:  -596.76104558665418    3.00260e-04   8.63067e-05 DIIS
@DF-RKS iter  22:  -596.76085905716411    1.86529e-04   6.90184e-05 DIIS
@DF-RKS iter  23:  -596.76088532429389   -2.62671e-05   7.31328e-05 DIIS
@DF-RKS iter  24:  -596.76087490027635    1.04240e-05   7.11996e-05 DIIS
@DF-RKS iter  25:  -596.76083671687945    3.81834e-05   7.00021e-05 DIIS
@DF-RKS iter  26:  -596.76079944166736    3.72752e-05   6.23776e-05 DIIS
@DF-RKS iter  27:  -596.76063847077603    1.60971e-04   7.38884e-05 DIIS
@DF-RKS iter  28:  -596.76042932625387    2.09145e-04   7.76414e-05 DIIS
@DF-RKS iter  29:  -596.76079111793206   -3.61792e-04   6.96686e-05 DIIS
@DF-RKS iter  30:  -596.76088566444173   -9.45465e-05   8.02296e-05 DIIS
@DF-RKS iter  31:  -596.76088738503790   -1.72060e-06   6.74292e-05 DIIS
@DF-RKS iter  32:  -596.76093968434736   -5.22993e-05   6.72048e-05 DIIS
@DF-RKS iter  33:  -596.76114753668685   -2.07852e-04   7.65400e-05 DIIS
@DF-RKS iter  34:  -596.76110529478160    4.22419e-05   9.01860e-05 DIIS
@DF-RKS iter  35:  -596.76137337693206   -2.68082e-04   7.65646e-05 DIIS
@DF-RKS iter  36:  -596.76148622475455   -1.12848e-04   9.28346e-05 DIIS
@DF-RKS iter  37:  -596.76131897301741    1.67252e-04   6.72795e-05 DIIS
@DF-RKS iter  38:  -596.76132625680953   -7.28379e-06   1.62922e-04 DIIS/ADIIS
@DF-RKS iter  39:  -596.76065091294117    6.75344e-04   5.27744e-05 DIIS
@DF-RKS iter  40:  -596.76054492563696    1.05987e-04   5.29684e-05 DIIS
@DF-RKS iter  41:  -596.76043171457161    1.13211e-04   8.08774e-05 DIIS
@DF-RKS iter  42:  -596.76056163969179   -1.29925e-04   4.51231e-05 DIIS
@DF-RKS iter  43:  -596.76053796784549    2.36718e-05   4.68344e-05 DIIS
@DF-RKS iter  44:  -596.76048756644514    5.04014e-05   4.78503e-05 DIIS
@DF-RKS iter  45:  -596.76045892220532    2.86442e-05   4.36736e-05 DIIS
@DF-RKS iter  46:  -596.76048322607289   -2.43039e-05   3.91760e-05 DIIS
@DF-RKS iter  47:  -596.76049883244514   -1.56064e-05   3.73769e-05 DIIS
@DF-RKS iter  48:  -596.76088194749775   -3.83115e-04   6.71058e-05 DIIS
@DF-RKS iter  49:  -596.76109328317693   -2.11336e-04   6.57760e-05 DIIS
@DF-RKS iter  50:  -596.76062237572296    4.70907e-04   4.62628e-05 DIIS
@DF-RKS iter  51:  -596.76061297222270    9.40350e-06   4.50182e-05 DIIS
@DF-RKS iter  52:  -596.76043778493693    1.75187e-04   5.90598e-05 DIIS
@DF-RKS iter  53:  -596.76050262632316   -6.48414e-05   4.69785e-05 DIIS
@DF-RKS iter  54:  -596.76061152789077   -1.08902e-04   3.65589e-05 DIIS
@DF-RKS iter  55:  -596.76063011606141   -1.85882e-05   4.14644e-05 DIIS
@DF-RKS iter  56:  -596.76060367017283    2.64459e-05   3.84572e-05 DIIS
@DF-RKS iter  57:  -596.76053562656602    6.80436e-05   3.38615e-05 DIIS
@DF-RKS iter  58:  -596.76053924611006   -3.61954e-06   3.37399e-05 DIIS
@DF-RKS iter  59:  -596.76061758969854   -7.83436e-05   3.77502e-05 DIIS
@DF-RKS iter  60:  -596.76081800812199   -2.00418e-04   3.21479e-05 DIIS
@DF-RKS iter  61:  -596.76061658507513    2.01423e-04   2.45966e-05 DIIS
@DF-RKS iter  62:  -596.76023993872525    3.76646e-04   7.47630e-05 DIIS
@DF-RKS iter  63:  -596.75994048825601    2.99450e-04   1.24619e-04 DIIS/ADIIS
@DF-RKS iter  64:  -596.76006765042337   -1.27162e-04   1.15748e-04 DIIS/ADIIS
@DF-RKS iter  65:  -596.76045986862107   -3.92218e-04   3.22903e-05 DIIS
@DF-RKS iter  66:  -596.76049503703291   -3.51684e-05   2.67483e-05 DIIS
@DF-RKS iter  67:  -596.76050547511272   -1.04381e-05   2.57865e-05 DIIS
@DF-RKS iter  68:  -596.76050583949223   -3.64380e-07   2.62711e-05 DIIS
@DF-RKS iter  69:  -596.76048857103217    1.72685e-05   2.93113e-05 DIIS
@DF-RKS iter  70:  -596.76060504296811   -1.16472e-04   2.40429e-05 DIIS
@DF-RKS iter  71:  -596.76065837612612   -5.33332e-05   2.54569e-05 DIIS
@DF-RKS iter  72:  -596.76062301140394    3.53647e-05   2.78784e-05 DIIS
@DF-RKS iter  73:  -596.76059957887492    2.34325e-05   2.72579e-05 DIIS
@DF-RKS iter  74:  -596.76059138245853    8.19642e-06   2.67632e-05 DIIS
@DF-RKS iter  75:  -596.76038149523367    2.09887e-04   3.66993e-05 DIIS
@DF-RKS iter  76:  -596.76047219067414   -9.06954e-05   3.02176e-05 DIIS
@DF-RKS iter  77:  -596.76046798470213    4.20597e-06   3.38123e-05 DIIS
@DF-RKS iter  78:  -596.76054798817449   -8.00035e-05   3.36384e-05 DIIS
@DF-RKS iter  79:  -596.76069856233062   -1.50574e-04   4.28063e-05 DIIS
@DF-RKS iter  80:  -596.76074144512268   -4.28828e-05   2.52833e-05 DIIS
@DF-RKS iter  81:  -596.76071537979362    2.60653e-05   4.09873e-05 DIIS
@DF-RKS iter  82:  -596.76087305945146   -1.57680e-04   6.29537e-05 DIIS
@DF-RKS iter  83:  -596.76071895792211    1.54102e-04   1.07769e-04 DIIS/ADIIS
@DF-RKS iter  84:  -596.76092880991109   -2.09852e-04   5.21684e-05 DIIS
@DF-RKS iter  85:  -596.76104568617291   -1.16876e-04   5.61230e-05 DIIS
@DF-RKS iter  86:  -596.76101072380607    3.49624e-05   5.40914e-05 DIIS
@DF-RKS iter  87:  -596.76103350288622   -2.27791e-05   5.57646e-05 DIIS
@DF-RKS iter  88:  -596.76079166532816    2.41838e-04   2.89630e-05 DIIS
@DF-RKS iter  89:  -596.76051191093575    2.79754e-04   3.07006e-05 DIIS
@DF-RKS iter  90:  -596.76057237568239   -6.04647e-05   2.81536e-05 DIIS
@DF-RKS iter  91:  -596.76050745709495    6.49186e-05   3.31048e-05 DIIS
@DF-RKS iter  92:  -596.76046502902057    4.24281e-05   3.54239e-05 DIIS
@DF-RKS iter  93:  -596.76042063070554    4.43983e-05   4.00006e-05 DIIS
@DF-RKS iter  94:  -596.76048585716217   -6.52265e-05   3.39733e-05 DIIS
@DF-RKS iter  95:  -596.76061342046535   -1.27563e-04   2.91035e-05 DIIS
@DF-RKS iter  96:  -596.76034457017863    2.68850e-04   3.87240e-05 DIIS
@DF-RKS iter  97:  -596.76057477049835   -2.30200e-04   3.75855e-05 DIIS
@DF-RKS iter  98:  -596.76067417898958   -9.94085e-05   3.41760e-05 DIIS
@DF-RKS iter  99:  -596.76110682513035   -4.32646e-04   1.01765e-04 DIIS/ADIIS
@DF-RKS iter 100:  -596.76083027153084    2.76554e-04   7.37239e-05 DIIS
@DF-RKS iter 101:  -596.76086821476656   -3.79432e-05   9.06402e-05 DIIS
@DF-RKS iter 102:  -596.76072643017392    1.41785e-04   5.90319e-05 DIIS
@DF-RKS iter 103:  -596.76066475150185    6.16787e-05   5.32668e-05 DIIS
@DF-RKS iter 104:  -596.76075508751137   -9.03360e-05   5.27674e-05 DIIS
@DF-RKS iter 105:  -596.76041179968604    3.43288e-04   7.72845e-05 DIIS
@DF-RKS iter 106:  -596.76047227417371   -6.04745e-05   5.74746e-05 DIIS
@DF-RKS iter 107:  -596.76059705904458   -1.24785e-04   4.01644e-05 DIIS
@DF-RKS iter 108:  -596.76068264806270   -8.55890e-05   3.13721e-05 DIIS
@DF-RKS iter 109:  -596.76075172798221   -6.90799e-05   3.92190e-05 DIIS
@DF-RKS iter 110:  -596.76138406659084   -6.32339e-04   5.56764e-05 DIIS
@DF-RKS iter 111:  -596.76097688744915    4.07179e-04   7.54317e-05 DIIS
@DF-RKS iter 112:  -596.76088947751839    8.74099e-05   5.90012e-05 DIIS
@DF-RKS iter 113:  -596.76059415171778    2.95326e-04   5.41276e-05 DIIS
@DF-RKS iter 114:  -596.76050171474947    9.24370e-05   6.03583e-05 DIIS
@DF-RKS iter 115:  -596.76072744219823   -2.25727e-04   5.42261e-05 DIIS
@DF-RKS iter 116:  -596.76077197808763   -4.45359e-05   5.25561e-05 DIIS
@DF-RKS iter 117:  -596.76078200755217   -1.00295e-05   5.38268e-05 DIIS
@DF-RKS iter 118:  -596.76077094138077    1.10662e-05   4.97239e-05 DIIS
@DF-RKS iter 119:  -596.76070445134417    6.64900e-05   4.46976e-05 DIIS
@DF-RKS iter 120:  -596.76076555216730   -6.11008e-05   4.37315e-05 DIIS
@DF-RKS iter 121:  -596.76087541704749   -1.09865e-04   4.00858e-05 DIIS
@DF-RKS iter 122:  -596.76083156045490    4.38566e-05   3.93761e-05 DIIS
@DF-RKS iter 123:  -596.76092501928463   -9.34588e-05   4.67384e-05 DIIS
@DF-RKS iter 124:  -596.76041837884156    5.06640e-04   6.21899e-05 DIIS
@DF-RKS iter 125:  -596.75984499975925    5.73379e-04   1.36168e-04 DIIS/ADIIS
@DF-RKS iter 126:  -596.76047813339244   -6.33134e-04   4.72202e-05 DIIS
@DF-RKS iter 127:  -596.76046216040652    1.59730e-05   4.09330e-05 DIIS
@DF-RKS iter 128:  -596.76049523424172   -3.30738e-05   3.21971e-05 DIIS
@DF-RKS iter 129:  -596.76037334172577    1.21893e-04   5.19747e-05 DIIS
@DF-RKS iter 130:  -596.76026506005689    1.08282e-04   7.17262e-05 DIIS
@DF-RKS iter 131:  -596.76046563261821   -2.00573e-04   3.29013e-05 DIIS
@DF-RKS iter 132:  -596.76058525309543   -1.19620e-04   2.37488e-05 DIIS
@DF-RKS iter 133:  -596.76058349230084    1.76079e-06   2.35572e-05 DIIS
@DF-RKS iter 134:  -596.76059541830989   -1.19260e-05   2.61745e-05 DIIS
@DF-RKS iter 135:  -596.76061887974970   -2.34614e-05   2.45190e-05 DIIS
@DF-RKS iter 136:  -596.76085350959863   -2.34630e-04   3.60287e-05 DIIS
@DF-RKS iter 137:  -596.76100284404640   -1.49334e-04   4.72769e-05 DIIS
@DF-RKS iter 138:  -596.76100157523842    1.26881e-06   4.05962e-05 DIIS
@DF-RKS iter 139:  -596.76089705691663    1.04518e-04   3.55611e-05 DIIS
@DF-RKS iter 140:  -596.76067208773100    2.24969e-04   3.01591e-05 DIIS
@DF-RKS iter 141:  -596.76053614335069    1.35944e-04   4.42188e-05 DIIS
@DF-RKS iter 142:  -596.76036548727654    1.70656e-04   6.37160e-05 DIIS
@DF-RKS iter 143:  -596.76065472898540   -2.89242e-04   3.78284e-05 DIIS
@DF-RKS iter 144:  -596.76067113993656   -1.64110e-05   4.03910e-05 DIIS
@DF-RKS iter 145:  -596.76069432081795   -2.31809e-05   4.24089e-05 DIIS
@DF-RKS iter 146:  -596.76068068213158    1.36387e-05   4.70196e-05 DIIS
@DF-RKS iter 147:  -596.76070791064456   -2.72285e-05   4.84175e-05 DIIS
@DF-RKS iter 148:  -596.76070990099458   -1.99035e-06   4.71494e-05 DIIS
@DF-RKS iter 149:  -596.76085631213061   -1.46411e-04   4.21994e-05 DIIS
@DF-RKS iter 150:  -596.76072325546102    1.33057e-04   3.67272e-05 DIIS
@DF-RKS iter 151:  -596.76059479066623    1.28465e-04   3.81128e-05 DIIS
@DF-RKS iter 152:  -596.76056852048794    2.62702e-05   4.02464e-05 DIIS
@DF-RKS iter 153:  -596.76030900621390    2.59514e-04   5.91401e-05 DIIS
@DF-RKS iter 154:  -596.76037119627608   -6.21901e-05   5.71487e-05 DIIS
@DF-RKS iter 155:  -596.76051673218274   -1.45536e-04   3.51939e-05 DIIS
@DF-RKS iter 156:  -596.76057188721427   -5.51550e-05   3.49262e-05 DIIS
@DF-RKS iter 157:  -596.76054041375585    3.14735e-05   3.75064e-05 DIIS
@DF-RKS iter 158:  -596.76054768529298   -7.27154e-06   3.71615e-05 DIIS
@DF-RKS iter 159:  -596.76054997323183   -2.28794e-06   3.61004e-05 DIIS
@DF-RKS iter 160:  -596.76089002143453   -3.40048e-04   4.08518e-05 DIIS
@DF-RKS iter 161:  -596.76067456590647    2.15456e-04   3.44108e-05 DIIS
@DF-RKS iter 162:  -596.76054996414041    1.24602e-04   4.20618e-05 DIIS
@DF-RKS iter 163:  -596.76049696382177    5.30003e-05   4.60412e-05 DIIS
@DF-RKS iter 164:  -596.76048344798733    1.35158e-05   4.67318e-05 DIIS
@DF-RKS iter 165:  -596.76037728165886    1.06166e-04   5.70888e-05 DIIS
@DF-RKS iter 166:  -596.76042986279208   -5.25811e-05   5.05134e-05 DIIS
@DF-RKS iter 167:  -596.76036877789454    6.10849e-05   6.05095e-05 DIIS
@DF-RKS iter 168:  -596.76050843066116   -1.39653e-04   5.02388e-05 DIIS
@DF-RKS iter 169:  -596.76054855418124   -4.01235e-05   5.18051e-05 DIIS
@DF-RKS iter 170:  -596.76067624737300   -1.27693e-04   5.15425e-05 DIIS
@DF-RKS iter 171:  -596.76184085099123   -1.16460e-03   1.43572e-04 DIIS/ADIIS
@DF-RKS iter 172:  -596.76075453805799    1.08631e-03   4.66812e-05 DIIS
@DF-RKS iter 173:  -596.76070986148090    4.46766e-05   5.29257e-05 DIIS
@DF-RKS iter 174:  -596.76079209888883   -8.22374e-05   5.92747e-05 DIIS
@DF-RKS iter 175:  -596.76072889041154    6.32085e-05   7.63581e-05 DIIS
@DF-RKS iter 176:  -596.76080598162946   -7.70912e-05   6.86934e-05 DIIS
@DF-RKS iter 177:  -596.76091562613703   -1.09645e-04   8.16236e-05 DIIS
@DF-RKS iter 178:  -596.76077175336752    1.43873e-04   5.83134e-0
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.09.1

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