Mlpepper iodines - Githubissues

bismuthadams1 commented 4 weeks ago

New Submission Checklist

[x] Created a new folder in the submissions directory containing the dataset
[x] Added README.md describing the dataset see here for examples
[x] All files used to produce the dataset are included with a description
[x] Dataset follows the QCSubmit schema defined for Datasets, OptimizationDatasets and TorsionDriveDatasets
[x] Dataset filename matches pattern dataset*.json; may feature a compression extension, such as .bz2
[x] 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.
[x] QCSubmit validation passed
[x] Made a new dataset entry in the mapping table in repository README.md
[x] Ready to submit!

Compute Expansion Checklist

[ ] Compute expansion filename matches pattern compute*.json; may feature a compression extension, such as .bz2
[ ] QCSubmit validation passed
[ ] Ready to submit!

openff-dangerbot commented 4 weeks ago

QCSubmit Validation Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2
Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	DataSet
Elements	B ,Si ,I ,C ,N ,Br ,O ,S ,Cl ,H ,F ,P
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp/ddx-water
Specification Name	wb97x-d/def2-tzvpp	wb97x-d/def2-tzvpp/ddx-water
Method	wb97x-d	wb97x-d
Basis	def2-tzvpp	def2-tzvpp
Wavefunction Protocol	none	none
Implicit Solvent		{"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords	{"dft_spherical_points": 590, "dft_radial_points": 99}	{"dft_spherical_points": 590, "dft_radial_points": 99}
Validated	:fire:	:fire:
Valid SCF Properties	:fire:	:fire:
Full Basis Coverage	:fire:	:fire:

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.5 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 4 weeks ago

QCSubmit Validation Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2
Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	DataSet
Elements	B ,Si ,I ,C ,N ,Br ,O ,S ,Cl ,H ,F ,P
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp/ddx-water
Specification Name	wb97x-d/def2-tzvpp	wb97x-d/def2-tzvpp/ddx-water
Method	wb97x-d	wb97x-d
Basis	def2-tzvpp	def2-tzvpp
Wavefunction Protocol	none	none
Implicit Solvent		{"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords	{"dft_spherical_points": 590, "dft_radial_points": 99}	{"dft_spherical_points": 590, "dft_radial_points": 99}
Validated	:fire:	:fire:
Valid SCF Properties	:fire:	:fire:
Full Basis Coverage	:fire:	:fire:

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.5 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

QCSubmit Validation Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2
Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	DataSet
Elements	B ,Si ,I ,C ,N ,Br ,O ,S ,Cl ,H ,F ,P
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp/ddx-water
Specification Name	wb97x-d/def2-tzvpp	wb97x-d/def2-tzvpp/ddx-water
Method	wb97x-d	wb97x-d
Basis	def2-tzvpp	def2-tzvpp
Wavefunction Protocol	none	none
Implicit Solvent		{"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords	{"dft_spherical_points": 590, "dft_radial_points": 99}	{"dft_spherical_points": 590, "dft_radial_points": 99}
Validated	:fire:	:fire:
Valid SCF Properties	:fire:	:fire:
Full Basis Coverage	:fire:	:fire:

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.5 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

QCSubmit Validation Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2
Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	DataSet
Elements	B ,Si ,I ,C ,N ,Br ,O ,S ,Cl ,H ,F ,P
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp/ddx-water
Specification Name	wb97x-d/def2-tzvpp	wb97x-d/def2-tzvpp/ddx-water
Method	wb97x-d	wb97x-d
Basis	def2-tzvpp	def2-tzvpp
Wavefunction Protocol	none	none
Implicit Solvent		{"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords	{"dft_spherical_points": 590, "dft_radial_points": 99}	{"dft_spherical_points": 590, "dft_radial_points": 99}
Validated	:fire:	:fire:
Valid SCF Properties	:fire:	:fire:
Full Basis Coverage	:fire:	:fire:

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.5 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

QCSubmit Validation Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2
Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	DataSet
Elements	B ,Si ,I ,C ,N ,Br ,O ,S ,Cl ,H ,F ,P
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp/ddx-water
Specification Name	wb97x-d/def2-tzvpp	wb97x-d/def2-tzvpp/ddx-water
Method	wb97x-d	wb97x-d
Basis	def2-tzvpp	def2-tzvpp
Wavefunction Protocol	none	none
Implicit Solvent		{"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords	{"dft_spherical_points": 590, "dft_radial_points": 99}	{"dft_spherical_points": 590, "dft_radial_points": 99}
Validated	:fire:	:fire:
Valid SCF Properties	:fire:	:fire:
Full Basis Coverage	:fire:	:fire:

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.5 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

QCSubmit Validation Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2
Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	DataSet
Elements	B ,Si ,I ,C ,N ,Br ,O ,S ,Cl ,H ,F ,P
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp/ddx-water
Specification Name	wb97x-d/def2-tzvpp	wb97x-d/def2-tzvpp/ddx-water
Method	wb97x-d	wb97x-d
Basis	def2-tzvpp	def2-tzvpp
Wavefunction Protocol	none	none
Implicit Solvent		{"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords	{"dft_spherical_points": 590, "dft_radial_points": 99}	{"dft_spherical_points": 590, "dft_radial_points": 99}
Validated	:fire:	:fire:
Valid SCF Properties	:fire:	:fire:
Full Basis Coverage	:fire:	:fire:

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.5 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

QCSubmit Validation Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2
Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	DataSet
Elements	B ,Si ,I ,C ,N ,Br ,O ,S ,Cl ,H ,F ,P
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp/ddx-water
Specification Name	wb97x-d/def2-tzvpp	wb97x-d/def2-tzvpp/ddx-water
Method	wb97x-d	wb97x-d
Basis	def2-tzvpp	def2-tzvpp
Wavefunction Protocol	none	none
Implicit Solvent		{"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords	{"dft_spherical_points": 590, "dft_radial_points": 99}	{"dft_spherical_points": 590, "dft_radial_points": 99}
Validated	:fire:	:fire:
Valid SCF Properties	:fire:	:fire:
Full Basis Coverage	:fire:	:fire:

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.5 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

bismuthadams1 commented 3 weeks ago

Thanks for your review Lexie! I have updated the files

openff-dangerbot commented 3 weeks ago

QCSubmit Validation Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2
Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	DataSet
Elements	B ,Si ,I ,C ,N ,Br ,O ,S ,Cl ,H ,F ,P
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp/ddx-water
Specification Name	wb97x-d/def2-tzvpp	wb97x-d/def2-tzvpp/ddx-water
Method	wb97x-d	wb97x-d
Basis	def2-tzvpp	def2-tzvpp
Wavefunction Protocol	none	none
Implicit Solvent		{"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords	{"dft_spherical_points": 590, "dft_radial_points": 99}	{"dft_spherical_points": 590, "dft_radial_points": 99}
Validated	:fire:	:fire:
Valid SCF Properties	:fire:	:fire:
Full Basis Coverage	:fire:	:fire:

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.5 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

QCSubmit Validation Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2
Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	DataSet
Elements	B ,Si ,I ,C ,N ,Br ,O ,S ,Cl ,H ,F ,P
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp/ddx-water
Specification Name	wb97x-d/def2-tzvpp	wb97x-d/def2-tzvpp/ddx-water
Method	wb97x-d	wb97x-d
Basis	def2-tzvpp	def2-tzvpp
Wavefunction Protocol	none	none
Implicit Solvent		{"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords	{"dft_spherical_points": 590, "dft_radial_points": 99}	{"dft_spherical_points": 590, "dft_radial_points": 99}
Validated	:fire:	:fire:
Valid SCF Properties	:fire:	:fire:
Full Basis Coverage	:fire:	:fire:

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.5 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

QCSubmit Validation Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2
Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	DataSet
Elements	B ,Si ,I ,C ,N ,Br ,O ,S ,Cl ,H ,F ,P
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp	submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0/dataset.json.bz2/wb97x-d/def2-tzvpp/ddx-water
Specification Name	wb97x-d/def2-tzvpp	wb97x-d/def2-tzvpp/ddx-water
Method	wb97x-d	wb97x-d
Basis	def2-tzvpp	def2-tzvpp
Wavefunction Protocol	none	none
Implicit Solvent		{"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords	{"dft_spherical_points": 590, "dft_radial_points": 99}	{"dft_spherical_points": 590, "dft_radial_points": 99}
Validated	:fire:	:fire:
Valid SCF Properties	:fire:	:fire:
Full Basis Coverage	:fire:	:fire:

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.5 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

amcisaac commented 3 weeks ago

LGTM thanks!!

openff-dangerbot commented 3 weeks ago

Lifecycle - QCSubmit Submission Report : SUCCESS


Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	singlepoint
UTC Datetime	2024-10-29 20:16 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 |

openff-dangerbot commented 3 weeks ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	singlepoint
UTC Datetime	2024-10-29 22:49 UTC

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

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-tzvpp	0	0	6131	0	0	0	0
wb97x-d/def2-tzvpp/ddx-water	0	0	6131	0	0	0	0

`ResultRecord` 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 |

openff-dangerbot commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	singlepoint
UTC Datetime	2024-10-30 12:04 UTC

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

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-tzvpp	0	0	6131	0	0	0	0
wb97x-d/def2-tzvpp/ddx-water	0	0	6131	0	0	0	0

`ResultRecord` 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 |

openff-dangerbot commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	singlepoint
UTC Datetime	2024-10-30 21:02 UTC

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

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-tzvpp	0	0	5766	365	0	0	0
wb97x-d/def2-tzvpp/ddx-water	0	0	6131	0	0	0	0

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 1 input_error QCEngine Input Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 30 October 2024 02:08PM Process ID: 16282 Host: sb043.cluster PSIDATADIR: /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4 Memory: 40.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138800875', 'keywords': {'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvpp', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 12, 1.0], [0, 13, 1.0], [0, 14, 1.0], [1, 2, 1.0], [1, 15, 1.0], [1, 16, 1.0], [2, 3, 1.0], [2, 4, 1.0], [2, 17, 1.0], [3, 18, 1.0], [3, 19, 1.0], [3, 20, 1.0], [4, 5, 1.0], [4, 21, 1.0], [4, 22, 1.0], [5, 6, 2.0], [5, 11, 1.0], [6, 7, 1.0], [6, 23, 1.0], [7, 8, 2.0], [7, 24, 1.0], [8, 9, 1.0], [8, 10, 1.0], [10, 11, 2.0], [10, 25, 1.0], [11, 26, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[C:1]([C:2]([C@:3]([N+:4]([H:19])([H:20])[H:21])([C:5]([c:6]1[c:7]([H:24])[c:8]([H:25])[c:9]([I:10])[c:11]([H:26])[c:12]1[H:27])([H:22])[H:23])[H:18])([H:16])[H:17])([H:13])([H:14])[H:15]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-5.11751039, 2.85798854, 0.16084022, -3.71980858, 0.66960862, 1.40478046, -2.92819785, -1.35619699, -0.47878891, -1.79423818, -3.53861488, 1.02081164, -0.96736495, -0.57340371, -2.45925795, 1.60035125, -0.03392062, -1.33836091, 3.46560684, -1.89047819, -1.33116083, 5.79868502, -1.46944149, -0.20849031, 6.30345063, 0.85114998, 0.90893195, 9.80055978, 1.51438781, 2.59964942, 4.4817226, 2.74349696, 0.86724702, 2.15560997, 2.29523516, -0.25121718, -6.76553756, 2.1910599, -0.87263787, -3.91667086, 3.88837585, -1.15024101, -5.76425624, 4.18152802, 1.58991629, -2.05899025, 1.35321811, 2.41353804, -4.96391549, -0.19216214, 2.80894058, -4.5892587, -2.14763056, -1.39897671, -0.0287571, -3.02354093, 1.62992442, -1.60399841, -5.1219522, -0.057257, -2.8855594, -3.97560317, 2.54213433, -1.68949997, 1.08766991, -3.42583287, -0.81832465, -2.06096575, -3.87555779, 3.1436937, -3.67548009, -2.2849199, 7.21376227, -2.93740592, -0.2234028, 4.87665, 4.56571847, 1.69556596, 0.77179653, 3.7973593, -0.28617831], 'id': 123752321, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[C:1]([C:2]([C@:3]([N+:4]([H:19])([H:20])[H:21])([C:5]([c:6]1[c:7]([H:24])[c:8]([H:25])[c:9]([I:10])[c:11]([H:26])[c:12]1[H:27])([H:22])[H:23])[H:18])([H:16])[H:17])([H:13])([H:14])[H:15]', 'molecular_formula': 'C10H15IN', 'molecule_hash': 'be1f8801c482a2f6035ac3fef6fabf3f0b320742'}, 'molecular_charge': 1.0, 'molecular_multiplicity': 1, 'name': 'C10H15IN', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'I', 'C', 'C', '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} -------------------------------------------------------------------------- Traceback (most recent call last): File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/qcdb/molecule.py", line 1646, in to_dict validated_molrec = qcel.molparse.from_arrays(speclabel=False, verbose=0, domain='qm', **molrec) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 352, in from_arrays processed = validate_and_fill_geometry(geom=geom, tooclose=tooclose, copy=copy) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 612, in validate_and_fill_geometry raise ValidationError( qcelemental.exceptions.ValidationError: Following atoms are too close: [(0, np.int64(1), np.float64(0.0)), (0, np.int64(2), np.float64(0.0)), (0, np.int64(3), np.float64(0.0)), (0, np.int64(4), np.float64(0.0)), (0, np.int64(5), np.float64(0.0)), (0, np.int64(6), np.float64(0.0)), (0, np.int64(7), np.float64(0.0)), (0, np.int64(8), np.float64(0.0)), (0, np.int64(9), np.float64(0.0)), (0, np.int64(10), np.float64(0.0)), (0, np.int64(11), np.float64(0.0)), (0, np.int64(12), np.float64(0.0)), (0, np.int64(13), np.float64(0.0)), (0, np.int64(14), np.float64(0.0)), (0, np.int64(15), np.float64(0.0)), (0, np.int64(16), np.float64(0.0)), (0, np.int64(17), np.float64(0.0)), (0, np.int64(18), np.float64(0.0)), (0, np.int64(19), np.float64(0.0)), (0, np.int64(20), np.float64(0.0)), (0, np.int64(21), np.float64(0.0)), (0, np.int64(22), np.float64(0.0)), (0, np.int64(23), np.float64(0.0)), (0, np.int64(24), np.float64(0.0)), (0, np.int64(25), np.float64(0.0)), (0, np.int64(26), np.float64(0.0)), (1, np.int64(2), np.float64(0.0)), (1, np.int64(3), np.float64(0.0)), (1, np.int64(4), np.float64(0.0)), (1, np.int64(5), np.float64(0.0)), (1, np.int64(6), np.float64(0.0)), (1, np.int64(7), np.float64(0.0)), (1, np.int64(8), np.float64(0.0)), (1, np.int64(9), np.float64(0.0)), (1, np.int64(10), np.float64(0.0)), (1, np.int64(11), np.float64(0.0)), (1, np.int64(12), np.float64(0.0)), (1, np.int64(13), np.float64(0.0)), (1, np.int64(14), np.float64(0.0)), (1, np.int64(15), np.float64(0.0)), (1, np.int64(16), np.float64(0.0)), (1, np.int64(17), np.float64(0.0)), (1, np.int64(18), np.float64(0.0)), (1, np.int64(19), np.float64(0.0)), (1, np.int64(20), np.float64(0.0)), (1, np.int64(21), np.float64(0.0)), (1, np.int64(22), np.float64(0.0)), (1, np.int64(23), np.float64(0.0)), (1, np.int64(24), np.float64(0.0)), (1, np.int64(25), np.float64(0.0)), (1, np.int64(26), np.float64(0.0)), (2, np.int64(3), np.float64(0.0)), (2, np.int64(4), np.float64(0.0)), (2, np.int64(5), np.float64(0.0)), (2, np.int64(6), np.float64(0.0)), (2, np.int64(7), np.float64(0.0)), (2, np.int64(8), np.float64(0.0)), (2, np.int64(9), np.float64(0.0)), (2, np.int64(10), np.float64(0.0)), (2, np.int64(11), np.float64(0.0)), (2, np.int64(12), np.float64(0.0)), (2, np.int64(13), np.float64(0.0)), (2, np.int64(14), np.float64(0.0)), (2, np.int64(15), np.float64(0.0)), (2, np.int64(16), np.float64(0.0)), (2, np.int64(17), np.float64(0.0)), (2, np.int64(18), np.float64(0.0)), (2, np.int64(19), np.float64(0.0)), (2, np.int64(20), np.float64(0.0)), (2, np.int64(21), np.float64(0.0)), (2, np.int64(22), np.float64(0.0)), (2, np.int64(23), np.float64(0.0)), (2, np.int64(24), np.float64(0.0)), (2, np.int64(25), np.float64(0.0)), (2, np.int64(26), np.float64(0.0)), (3, np.int64(4), np.float64(0.0)), (3, np.int64(5), np.float64(0.0)), (3, np.int64(6), np.float64(0.0)), (3, np.int64(7), np.float64(0.0)), (3, np.int64(8), np.float64(0.0)), (3, np.int64(9), np.float64(0.0)), (3, np.int64(10), np.float64(0.0)), (3, np.int64(11), np.float64(0.0)), (3, np.int64(12), np.float64(0.0)), (3, np.int64(13), np.float64(0.0)), (3, np.int64(14), np.float64(0.0)), (3, np.int64(15), np.float64(0.0)), (3, np.int64(16), np.float64(0.0)), (3, np.int64(17), np.float64(0.0)), (3, np.int64(18), np.float64(0.0)), (3, np.int64(19), np.float64(0.0)), (3, np.int64(20), np.float64(0.0)), (3, np.int64(21), np.float64(0.0)), (3, np.int64(22), np.float64(0.0)), (3, np.int64(23), np.float64(0.0)), (3, np.int64(24), np.float64(0.0)), (3, np.int64(25), np.float64(0.0)), (3, np.int64(26), np.float64(0.0)), (4, np.int64(5), np.float64(0.0)), (4, np.int64(6), np.float64(0.0)), (4, np.int64(7), np.float64(0.0)), (4, np.int64(8), np.float64(0.0)), (4, np.int64(9), np.float64(0.0)), (4, np.int64(10), np.float64(0.0)), (4, np.int64(11), np.float64(0.0)), (4, np.int64(12), np.float64(0.0)), (4, np.int64(13), np.float64(0.0)), (4, np.int64(14), np.float64(0.0)), (4, np.int64(15), np.float64(0.0)), (4, np.int64(16), np.float64(0.0)), (4, np.int64(17), np.float64(0.0)), (4, np.int64(18), np.float64(0.0)), (4, np.int64(19), np.float64(0.0)), (4, np.int64(20), np.float64(0.0)), (4, np.int64(21), np.float64(0.0)), (4, np.int64(22), np.float64(0.0)), (4, np.int64(23), np.float64(0.0)), (4, np.int64(24), np.float64(0.0)), (4, np.int64(25), np.float64(0.0)), (4, np.int64(26), np.float64(0.0)), (5, np.int64(6), np.float64(0.0)), (5, np.int64(7), np.float64(0.0)), (5, np.int64(8), np.float64(0.0)), (5, np.int64(9), np.float64(0.0)), (5, np.int64(10), np.float64(0.0)), (5, np.int64(11), np.float64(0.0)), (5, np.int64(12), np.float64(0.0)), (5, np.int64(13), np.float64(0.0)), (5, np.int64(14), np.float64(0.0)), (5, np.int64(15), np.float64(0.0)), (5, np.int64(16), np.float64(0.0)), (5, np.int64(17), np.float64(0.0)), (5, np.int64(18), np.float64(0.0)), (5, np.int64(19), np.float64(0.0)), (5, np.int64(20), np.float64(0.0)), (5, np.int64(21), np.float64(0.0)), (5, np.int64(22), np.float64(0.0)), (5, np.int64(23), np.float64(0.0)), (5, np.int64(24), np.float64(0.0)), (5, np.int64(25), np.float64(0.0)), (5, np.int64(26), np.float64(0.0)), (6, np.int64(7), np.float64(0.0)), (6, np.int64(8), np.float64(0.0)), (6, np.int64(9), np.float64(0.0)), (6, np.int64(10), np.float64(0.0)), (6, np.int64(11), np.float64(0.0)), (6, np.int64(12), np.float64(0.0)), (6, np.int64(13), np.float64(0.0)), (6, np.int64(14), np.float64(0.0)), (6, np.int64(15), np.float64(0.0)), (6, np.int64(16), np.float64(0.0)), (6, np.int64(17), np.float64(0.0)), (6, np.int64(18), np.float64(0.0)), (6, np.int64(19), np.float64(0.0)), (6, np.int64(20), np.float64(0.0)), (6, np.int64(21), np.float64(0.0)), (6, np.int64(22), np.float64(0.0)), (6, np.int64(23), np.float64(0.0)), (6, np.int64(24), np.float64(0.0)), (6, np.int64(25), np.float64(0.0)), (6, np.int64(26), np.float64(0.0)), (7, np.int64(8), np.float64(0.0)), (7, np.int64(9), np.float64(0.0)), (7, np.int64(10), np.float64(0.0)), (7, np.int64(11), np.float64(0.0)), (7, np.int64(12), np.float64(0.0)), (7, np.int64(13), np.float64(0.0)), (7, np.int64(14), np.float64(0.0)), (7, np.int64(15), np.float64(0.0)), (7, np.int64(16), np.float64(0.0)), (7, np.int64(17), np.float64(0.0)), (7, np.int64(18), np.float64(0.0)), (7, np.int64(19), np.float64(0.0)), (7, np.int64(20), np.float64(0.0)), (7, np.int64(21), np.float64(0.0)), (7, np.int64(22), np.float64(0.0)), (7, np.int64(23), np.float64(0.0)), (7, np.int64(24), np.float64(0.0)), (7, np.int64(25), np.float64(0.0)), (7, np.int64(26), np.float64(0.0)), (8, np.int64(9), np.float64(0.0)), (8, np.int64(10), np.float64(0.0)), (8, np.int64(11), np.float64(0.0)), (8, np.int64(12), np.float64(0.0)), (8, np.int64(13), np.float64(0.0)), (8, np.int64(14), np.float64(0.0)), (8, np.int64(15), np.float64(0.0)), (8, np.int64(16), np.float64(0.0)), (8, np.int64(17), np.float64(0.0)), (8, np.int64(18), np.float64(0.0)), (8, np.int64(19), np.float64(0.0)), (8, np.int64(20), np.float64(0.0)), (8, np.int64(21), np.float64(0.0)), (8, np.int64(22), np.float64(0.0)), (8, np.int64(23), np.float64(0.0)), (8, np.int64(24), np.float64(0.0)), (8, np.int64(25), np.float64(0.0)), (8, np.int64(26), np.float64(0.0)), (9, np.int64(10), np.float64(0.0)), (9, np.int64(11), np.float64(0.0)), (9, np.int64(12), np.float64(0.0)), (9, np.int64(13), np.float64(0.0)), (9, np.int64(14), np.float64(0.0)), (9, np.int64(15), np.float64(0.0)), (9, np.int64(16), np.float64(0.0)), (9, np.int64(17), np.float64(0.0)), (9, np.int64(18), np.float64(0.0)), (9, np.int64(19), np.float64(0.0)), (9, np.int64(20), np.float64(0.0)), (9, np.int64(21), np.float64(0.0)), (9, np.int64(22), np.float64(0.0)), (9, np.int64(23), np.float64(0.0)), (9, np.int64(24), np.float64(0.0)), (9, np.int64(25), np.float64(0.0)), (9, np.int64(26), np.float64(0.0)), (10, np.int64(11), np.float64(0.0)), (10, np.int64(12), np.float64(0.0)), (10, np.int64(13), np.float64(0.0)), (10, np.int64(14), np.float64(0.0)), (10, np.int64(15), np.float64(0.0)), (10, np.int64(16), np.float64(0.0)), (10, np.int64(17), np.float64(0.0)), (10, np.int64(18), np.float64(0.0)), (10, np.int64(19), np.float64(0.0)), (10, np.int64(20), np.float64(0.0)), (10, np.int64(21), np.float64(0.0)), (10, np.int64(22), np.float64(0.0)), (10, np.int64(23), np.float64(0.0)), (10, np.int64(24), np.float64(0.0)), (10, np.int64(25), np.float64(0.0)), (10, np.int64(26), np.float64(0.0)), (11, np.int64(12), np.float64(0.0)), (11, np.int64(13), np.float64(0.0)), (11, np.int64(14), np.float64(0.0)), (11, np.int64(15), np.float64(0.0)), (11, np.int64(16), np.float64(0.0)), (11, np.int64(17), np.float64(0.0)), (11, np.int64(18), np.float64(0.0)), (11, np.int64(19), np.float64(0.0)), (11, np.int64(20), np.float64(0.0)), (11, np.int64(21), np.float64(0.0)), (11, np.int64(22), np.float64(0.0)), (11, np.int64(23), np.float64(0.0)), (11, np.int64(24), np.float64(0.0)), (11, np.int64(25), np.float64(0.0)), (11, np.int64(26), np.float64(0.0)), (12, np.int64(13), np.float64(0.0)), (12, np.int64(14), np.float64(0.0)), (12, np.int64(15), np.float64(0.0)), (12, np.int64(16), np.float64(0.0)), (12, np.int64(17), np.float64(0.0)), (12, np.int64(18), np.float64(0.0)), (12, np.int64(19), np.float64(0.0)), (12, np.int64(20), np.float64(0.0)), (12, np.int64(21), np.float64(0.0)), (12, np.int64(22), np.float64(0.0)), (12, np.int64(23), np.float64(0.0)), (12, np.int64(24), np.float64(0.0)), (12, np.int64(25), np.float64(0.0)), (12, np.int64(26), np.float64(0.0)), (13, np.int64(14), np.float64(0.0)), (13, np.int64(15), np.float64(0.0)), (13, np.int64(16), np.float64(0.0)), (13, np.int64(17), np.float64(0.0)), (13, np.int64(18), np.float64(0.0)), (13, np.int64(19), np.float64(0.0)), (13, np.int64(20), np.float64(0.0)), (13, np.int64(21), np.float64(0.0)), (13, np.int64(22), np.float64(0.0)), (13, np.int64(23), np.float64(0.0)), (13, np.int64(24), np.float64(0.0)), (13, np.int64(25), np.float64(0.0)), (13, np.int64(26), np.float64(0.0)), (14, np.int64(15), np.float64(0.0)), (14, np.int64(16), np.float64(0.0)), (14, np.int64(17), np.float64(0.0)), (14, np.int64(18), np.float64(0.0)), (14, np.int64(19), np.float64(0.0)), (14, np.int64(20), np.float64(0.0)), (14, np.int64(21), np.float64(0.0)), (14, np.int64(22), np.float64(0.0)), (14, np.int64(23), np.float64(0.0)), (14, np.int64(24), 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np.float64(0.0)), (17, np.int64(22), np.float64(0.0)), (17, np.int64(23), np.float64(0.0)), (17, np.int64(24), np.float64(0.0)), (17, np.int64(25), np.float64(0.0)), (17, np.int64(26), np.float64(0.0)), (18, np.int64(19), np.float64(0.0)), (18, np.int64(20), np.float64(0.0)), (18, np.int64(21), np.float64(0.0)), (18, np.int64(22), np.float64(0.0)), (18, np.int64(23), np.float64(0.0)), (18, np.int64(24), np.float64(0.0)), (18, np.int64(25), np.float64(0.0)), (18, np.int64(26), np.float64(0.0)), (19, np.int64(20), np.float64(0.0)), (19, np.int64(21), np.float64(0.0)), (19, np.int64(22), np.float64(0.0)), (19, np.int64(23), np.float64(0.0)), (19, np.int64(24), np.float64(0.0)), (19, np.int64(25), np.float64(0.0)), (19, np.int64(26), np.float64(0.0)), (20, np.int64(21), np.float64(0.0)), (20, np.int64(22), np.float64(0.0)), (20, np.int64(23), np.float64(0.0)), (20, np.int64(24), np.float64(0.0)), (20, np.int64(25), np.float64(0.0)), (20, np.int64(26), np.float64(0.0)), (21, np.int64(22), np.float64(0.0)), (21, np.int64(23), np.float64(0.0)), (21, np.int64(24), np.float64(0.0)), (21, np.int64(25), np.float64(0.0)), (21, np.int64(26), np.float64(0.0)), (22, np.int64(23), np.float64(0.0)), (22, np.int64(24), np.float64(0.0)), (22, np.int64(25), np.float64(0.0)), (22, np.int64(26), np.float64(0.0)), (23, np.int64(24), np.float64(0.0)), (23, np.int64(25), np.float64(0.0)), (23, np.int64(26), np.float64(0.0)), (24, np.int64(25), np.float64(0.0)), (24, np.int64(26), np.float64(0.0)), (25, np.int64(26), np.float64(0.0))] During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/driver.py", line 789, in properties logger.debug("w/EFP" if hasattr(molecule, "EFP") else pp.pformat(molecule.to_dict())) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/qcdb/molecule.py", line 1655, in to_dict validated_molrec = qcel.molparse.from_arrays(speclabel=False, nonphysical=True, verbose=0, domain='qm', **molrec) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 352, in from_arrays processed = validate_and_fill_geometry(geom=geom, tooclose=tooclose, copy=copy) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 612, in validate_and_fill_geometry raise ValidationError( qcelemental.exceptions.ValidationError: Following atoms are too close: [(0, np.int64(1), np.float64(0.0)), (0, np.int64(2), np.float64(0.0)), (0, np.int64(3), np.float64(0.0)), (0, np.int64(4), np.float64(0.0)), (0, np.int64(5), np.float64(0.0)), (0, np.int64(6), np.float64(0.0)), (0, np.int64(7), np.float64(0.0)), (0, np.int64(8), np.float64(0.0)), (0, np.int64(9), np.float64(0.0)), (0, np.int64(10), np.float64(0.0)), (0, np.int64(11), np.float64(0.0)), (0, np.int64(12), np.float64(0.0)), (0, np.int64(13), np.float64(0.0)), (0, np.int64(14), np.float64(0.0)), (0, np.int64(15), np.float64(0.0)), (0, np.int64(16), np.float64(0.0)), (0, np.int64(17), np.float64(0.0)), (0, np.int64(18), np.float64(0.0)), (0, np.int64(19), np.float64(0.0)), (0, np.int64(20), np.float64(0.0)), (0, np.int64(21), 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np.int64(20), np.float64(0.0)), (19, np.int64(21), np.float64(0.0)), (19, np.int64(22), np.float64(0.0)), (19, np.int64(23), np.float64(0.0)), (19, np.int64(24), np.float64(0.0)), (19, np.int64(25), np.float64(0.0)), (19, np.int64(26), np.float64(0.0)), (20, np.int64(21), np.float64(0.0)), (20, np.int64(22), np.float64(0.0)), (20, np.int64(23), np.float64(0.0)), (20, np.int64(24), np.float64(0.0)), (20, np.int64(25), np.float64(0.0)), (20, np.int64(26), np.float64(0.0)), (21, np.int64(22), np.float64(0.0)), (21, np.int64(23), np.float64(0.0)), (21, np.int64(24), np.float64(0.0)), (21, np.int64(25), np.float64(0.0)), (21, np.int64(26), np.float64(0.0)), (22, np.int64(23), np.float64(0.0)), (22, np.int64(24), np.float64(0.0)), (22, np.int64(25), np.float64(0.0)), (22, np.int64(26), np.float64(0.0)), (23, np.int64(24), np.float64(0.0)), (23, np.int64(25), np.float64(0.0)), (23, np.int64(26), np.float64(0.0)), (24, np.int64(25), np.float64(0.0)), (24, np.int64(26), np.float64(0.0)), (25, np.int64(26), np.float64(0.0))] ids : {138800875} ------------------------------------- ------------------------------------- count : 1 input_error QCEngine Input Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 30 October 2024 02:08PM Process ID: 16244 Host: sb043.cluster PSIDATADIR: /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4 Memory: 40.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138800874', 'keywords': {'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvpp', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 12, 1.0], [0, 13, 1.0], [0, 14, 1.0], [1, 2, 1.0], [1, 3, 1.0], [1, 5, 1.0], [2, 15, 1.0], [3, 4, 2.0], [3, 16, 1.0], [5, 6, 2.0], [5, 11, 1.0], [6, 7, 1.0], [6, 17, 1.0], [7, 8, 2.0], [7, 18, 1.0], [8, 9, 1.0], [8, 19, 1.0], [9, 10, 1.0], [9, 11, 2.0], [11, 20, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[C:1]([C@:2]([O:3][H:16])([C:4](=[O:5])[H:17])[c:6]1[c:7]([H:18])[c:8]([H:19])[c:9]([H:20])[c:10]([I:11])[c:12]1[H:21])([H:13])([H:14])[H:15]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-3.83015593, 1.8384165, -1.26529944, -2.67649751, -0.46407986, 0.02042366, -3.6172449, -2.74312, -1.03645363, -3.42698441, -0.5915376, 2.80444008, -3.88957719, 1.21351948, 4.09126153, 0.20341922, -0.38997703, -0.03985894, 1.57520985, -2.25041226, -1.28264784, 4.19132646, -2.11439918, -1.38094298, 5.46990274, -0.13383521, -0.23610032, 4.09103445, 1.70380164, 1.02846131, 5.96860415, 4.69698056, 2.80008146, 1.4784731, 1.58404392, 1.14784582, -5.88114015, 1.6809273, -1.26747235, -3.16084617, 1.9622928, -3.20728071, -3.31111854, 3.55609283, -0.27276164, -3.54763877, -2.60025655, -2.84270042, -3.42458672, -2.53404584, 3.56543828, 0.5977264, -3.81949848, -2.1408965, 5.24582378, -3.56848041, -2.35271723, 7.50477617, -0.02794835, -0.31793964, 0.43949397, 3.00151575, 2.18511953], 'id': 123752376, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[C:1]([C@:2]([O:3][H:16])([C:4](=[O:5])[H:17])[c:6]1[c:7]([H:18])[c:8]([H:19])[c:9]([H:20])[c:10]([I:11])[c:12]1[H:21])([H:13])([H:14])[H:15]', 'molecular_formula': 'C9H9IO2', 'molecule_hash': '09abd692b31a0d3ab286349b962e737cd0a13c45'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C9H9IO2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'O', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'I', 'C', '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} -------------------------------------------------------------------------- Traceback (most recent call last): File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/qcdb/molecule.py", line 1646, in to_dict validated_molrec = qcel.molparse.from_arrays(speclabel=False, verbose=0, domain='qm', **molrec) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 352, in from_arrays processed = validate_and_fill_geometry(geom=geom, tooclose=tooclose, copy=copy) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 612, in validate_and_fill_geometry raise ValidationError( qcelemental.exceptions.ValidationError: Following atoms are too close: [(0, np.int64(1), np.float64(0.0)), (0, np.int64(2), np.float64(0.0)), (0, np.int64(3), np.float64(0.0)), (0, np.int64(4), np.float64(0.0)), (0, np.int64(5), np.float64(0.0)), (0, np.int64(6), np.float64(0.0)), (0, np.int64(7), np.float64(0.0)), (0, np.int64(8), np.float64(0.0)), (0, np.int64(9), np.float64(0.0)), (0, np.int64(10), np.float64(0.0)), (0, np.int64(11), np.float64(0.0)), (0, np.int64(12), np.float64(0.0)), (0, np.int64(13), np.float64(0.0)), (0, np.int64(14), np.float64(0.0)), (0, np.int64(15), np.float64(0.0)), (0, np.int64(16), np.float64(0.0)), (0, np.int64(17), np.float64(0.0)), (0, np.int64(18), np.float64(0.0)), (0, np.int64(19), np.float64(0.0)), (0, np.int64(20), np.float64(0.0)), (1, np.int64(2), np.float64(0.0)), (1, np.int64(3), np.float64(0.0)), (1, np.int64(4), np.float64(0.0)), (1, np.int64(5), np.float64(0.0)), (1, np.int64(6), np.float64(0.0)), (1, np.int64(7), np.float64(0.0)), (1, np.int64(8), np.float64(0.0)), (1, np.int64(9), np.float64(0.0)), (1, np.int64(10), np.float64(0.0)), (1, np.int64(11), np.float64(0.0)), (1, np.int64(12), np.float64(0.0)), (1, np.int64(13), np.float64(0.0)), (1, np.int64(14), np.float64(0.0)), (1, np.int64(15), np.float64(0.0)), (1, np.int64(16), np.float64(0.0)), (1, np.int64(17), np.float64(0.0)), (1, np.int64(18), np.float64(0.0)), (1, np.int64(19), np.float64(0.0)), (1, np.int64(20), np.float64(0.0)), (2, np.int64(3), np.float64(0.0)), (2, np.int64(4), np.float64(0.0)), (2, np.int64(5), np.float64(0.0)), (2, np.int64(6), np.float64(0.0)), (2, np.int64(7), np.float64(0.0)), (2, np.int64(8), np.float64(0.0)), (2, np.int64(9), np.float64(0.0)), (2, np.int64(10), np.float64(0.0)), (2, np.int64(11), np.float64(0.0)), (2, np.int64(12), np.float64(0.0)), (2, np.int64(13), np.float64(0.0)), (2, np.int64(14), np.float64(0.0)), (2, np.int64(15), np.float64(0.0)), (2, np.int64(16), np.float64(0.0)), (2, np.int64(17), np.float64(0.0)), (2, np.int64(18), np.float64(0.0)), (2, np.int64(19), np.float64(0.0)), (2, np.int64(20), np.float64(0.0)), (3, np.int64(4), np.float64(0.0)), (3, np.int64(5), np.float64(0.0)), (3, np.int64(6), np.float64(0.0)), (3, np.int64(7), np.float64(0.0)), (3, np.int64(8), np.float64(0.0)), (3, np.int64(9), np.float64(0.0)), (3, np.int64(10), np.float64(0.0)), (3, np.int64(11), np.float64(0.0)), (3, np.int64(12), np.float64(0.0)), (3, np.int64(13), np.float64(0.0)), (3, np.int64(14), np.float64(0.0)), (3, np.int64(15), np.float64(0.0)), (3, np.int64(16), np.float64(0.0)), (3, np.int64(17), np.float64(0.0)), (3, np.int64(18), np.float64(0.0)), (3, np.int64(19), np.float64(0.0)), (3, np.int64(20), np.float64(0.0)), (4, np.int64(5), np.float64(0.0)), (4, np.int64(6), np.float64(0.0)), (4, np.int64(7), np.float64(0.0)), (4, np.int64(8), np.float64(0.0)), (4, np.int64(9), np.float64(0.0)), (4, np.int64(10), np.float64(0.0)), (4, np.int64(11), np.float64(0.0)), (4, np.int64(12), np.float64(0.0)), (4, np.int64(13), np.float64(0.0)), (4, np.int64(14), np.float64(0.0)), (4, np.int64(15), np.float64(0.0)), (4, np.int64(16), np.float64(0.0)), (4, np.int64(17), np.float64(0.0)), (4, np.int64(18), np.float64(0.0)), (4, np.int64(19), np.float64(0.0)), (4, np.int64(20), np.float64(0.0)), (5, np.int64(6), np.float64(0.0)), (5, np.int64(7), np.float64(0.0)), (5, np.int64(8), np.float64(0.0)), (5, np.int64(9), np.float64(0.0)), (5, np.int64(10), np.float64(0.0)), (5, np.int64(11), np.float64(0.0)), (5, np.int64(12), np.float64(0.0)), (5, np.int64(13), np.float64(0.0)), (5, np.int64(14), np.float64(0.0)), (5, np.int64(15), np.float64(0.0)), (5, np.int64(16), np.float64(0.0)), (5, np.int64(17), np.float64(0.0)), (5, np.int64(18), np.float64(0.0)), (5, np.int64(19), np.float64(0.0)), (5, np.int64(20), np.float64(0.0)), (6, np.int64(7), np.float64(0.0)), (6, np.int64(8), np.float64(0.0)), (6, np.int64(9), np.float64(0.0)), (6, np.int64(10), np.float64(0.0)), (6, np.int64(11), np.float64(0.0)), (6, np.int64(12), np.float64(0.0)), (6, np.int64(13), np.float64(0.0)), (6, np.int64(14), np.float64(0.0)), (6, np.int64(15), np.float64(0.0)), (6, np.int64(16), np.float64(0.0)), (6, np.int64(17), np.float64(0.0)), (6, np.int64(18), np.float64(0.0)), (6, np.int64(19), np.float64(0.0)), (6, np.int64(20), np.float64(0.0)), (7, np.int64(8), np.float64(0.0)), (7, np.int64(9), np.float64(0.0)), (7, np.int64(10), np.float64(0.0)), (7, np.int64(11), np.float64(0.0)), (7, np.int64(12), np.float64(0.0)), (7, np.int64(13), np.float64(0.0)), (7, np.int64(14), np.float64(0.0)), (7, np.int64(15), np.float64(0.0)), (7, np.int64(16), np.float64(0.0)), (7, np.int64(17), np.float64(0.0)), (7, np.int64(18), np.float64(0.0)), (7, np.int64(19), np.float64(0.0)), (7, np.int64(20), np.float64(0.0)), (8, np.int64(9), np.float64(0.0)), (8, np.int64(10), np.float64(0.0)), (8, np.int64(11), np.float64(0.0)), (8, np.int64(12), np.float64(0.0)), (8, np.int64(13), np.float64(0.0)), (8, np.int64(14), np.float64(0.0)), (8, np.int64(15), np.float64(0.0)), (8, np.int64(16), np.float64(0.0)), (8, np.int64(17), np.float64(0.0)), (8, np.int64(18), np.float64(0.0)), (8, np.int64(19), np.float64(0.0)), (8, np.int64(20), np.float64(0.0)), (9, np.int64(10), np.float64(0.0)), (9, np.int64(11), np.float64(0.0)), (9, np.int64(12), np.float64(0.0)), (9, np.int64(13), np.float64(0.0)), (9, np.int64(14), np.float64(0.0)), (9, np.int64(15), np.float64(0.0)), (9, np.int64(16), np.float64(0.0)), (9, np.int64(17), np.float64(0.0)), (9, np.int64(18), np.float64(0.0)), (9, np.int64(19), np.float64(0.0)), (9, np.int64(20), np.float64(0.0)), (10, np.int64(11), np.float64(0.0)), (10, np.int64(12), np.float64(0.0)), (10, np.int64(13), np.float64(0.0)), (10, np.int64(14), np.float64(0.0)), (10, np.int64(15), np.float64(0.0)), (10, np.int64(16), np.float64(0.0)), (10, np.int64(17), np.float64(0.0)), (10, np.int64(18), np.float64(0.0)), (10, np.int64(19), np.float64(0.0)), (10, np.int64(20), np.float64(0.0)), (11, np.int64(12), np.float64(0.0)), (11, np.int64(13), np.float64(0.0)), (11, np.int64(14), np.float64(0.0)), (11, np.int64(15), np.float64(0.0)), (11, np.int64(16), np.float64(0.0)), (11, np.int64(17), np.float64(0.0)), (11, np.int64(18), np.float64(0.0)), (11, np.int64(19), np.float64(0.0)), (11, np.int64(20), np.float64(0.0)), (12, np.int64(13), np.float64(0.0)), (12, np.int64(14), np.float64(0.0)), (12, np.int64(15), np.float64(0.0)), (12, np.int64(16), np.float64(0.0)), (12, np.int64(17), np.float64(0.0)), (12, np.int64(18), np.float64(0.0)), (12, np.int64(19), np.float64(0.0)), (12, np.int64(20), np.float64(0.0)), (13, np.int64(14), np.float64(0.0)), (13, np.int64(15), np.float64(0.0)), (13, np.int64(16), np.float64(0.0)), (13, np.int64(17), np.float64(0.0)), (13, np.int64(18), np.float64(0.0)), (13, np.int64(19), np.float64(0.0)), (13, np.int64(20), np.float64(0.0)), (14, np.int64(15), np.float64(0.0)), (14, np.int64(16), np.float64(0.0)), (14, np.int64(17), np.float64(0.0)), (14, np.int64(18), np.float64(0.0)), (14, np.int64(19), np.float64(0.0)), (14, np.int64(20), np.float64(0.0)), (15, np.int64(16), np.float64(0.0)), (15, np.int64(17), np.float64(0.0)), (15, np.int64(18), np.float64(0.0)), (15, np.int64(19), np.float64(0.0)), (15, np.int64(20), np.float64(0.0)), (16, np.int64(17), np.float64(0.0)), (16, np.int64(18), np.float64(0.0)), (16, np.int64(19), np.float64(0.0)), (16, np.int64(20), np.float64(0.0)), (17, np.int64(18), np.float64(0.0)), (17, np.int64(19), np.float64(0.0)), (17, np.int64(20), np.float64(0.0)), (18, np.int64(19), np.float64(0.0)), (18, np.int64(20), np.float64(0.0)), (19, np.int64(20), np.float64(0.0))] During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/driver.py", line 789, in properties logger.debug("w/EFP" if hasattr(molecule, "EFP") else pp.pformat(molecule.to_dict())) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/qcdb/molecule.py", line 1655, in to_dict validated_molrec = qcel.molparse.from_arrays(speclabel=False, nonphysical=True, verbose=0, domain='qm', **molrec) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 352, in from_arrays processed = validate_and_fill_geometry(geom=geom, tooclose=tooclose, copy=copy) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 612, in validate_and_fill_geometry raise ValidationError( qcelemental.exceptions.ValidationError: Following atoms are too close: [(0, np.int64(1), np.float64(0.0)), (0, np.int64(2), np.float64(0.0)), (0, np.int64(3), np.float64(0.0)), (0, np.int64(4), np.float64(0.0)), (0, np.int64(5), np.float64(0.0)), (0, np.int64(6), np.float64(0.0)), (0, np.int64(7), np.float64(0.0)), (0, np.int64(8), np.float64(0.0)), (0, np.int64(9), np.float64(0.0)), (0, np.int64(10), np.float64(0.0)), (0, np.int64(11), np.float64(0.0)), (0, np.int64(12), np.float64(0.0)), (0, np.int64(13), np.float64(0.0)), (0, np.int64(14), np.float64(0.0)), (0, np.int64(15), np.float64(0.0)), (0, np.int64(16), np.float64(0.0)), (0, np.int64(17), np.float64(0.0)), (0, np.int64(18), np.float64(0.0)), (0, np.int64(19), np.float64(0.0)), (0, np.int64(20), np.float64(0.0)), (1, np.int64(2), np.float64(0.0)), (1, np.int64(3), np.float64(0.0)), (1, np.int64(4), np.float64(0.0)), (1, np.int64(5), np.float64(0.0)), (1, np.int64(6), np.float64(0.0)), (1, np.int64(7), np.float64(0.0)), (1, np.int64(8), np.float64(0.0)), (1, np.int64(9), np.float64(0.0)), (1, np.int64(10), np.float64(0.0)), (1, np.int64(11), np.float64(0.0)), (1, np.int64(12), np.float64(0.0)), (1, np.int64(13), np.float64(0.0)), (1, np.int64(14), np.float64(0.0)), (1, np.int64(15), np.float64(0.0)), (1, np.int64(16), np.float64(0.0)), (1, np.int64(17), np.float64(0.0)), (1, np.int64(18), np.float64(0.0)), (1, np.int64(19), np.float64(0.0)), (1, np.int64(20), np.float64(0.0)), (2, np.int64(3), np.float64(0.0)), (2, np.int64(4), np.float64(0.0)), (2, np.int64(5), np.float64(0.0)), (2, np.int64(6), np.float64(0.0)), (2, np.int64(7), np.float64(0.0)), (2, np.int64(8), np.float64(0.0)), (2, np.int64(9), np.float64(0.0)), (2, np.int64(10), np.float64(0.0)), (2, np.int64(11), np.float64(0.0)), (2, np.int64(12), np.float64(0.0)), (2, np.int64(13), np.float64(0.0)), (2, np.int64(14), np.float64(0.0)), (2, np.int64(15), np.float64(0.0)), (2, np.int64(16), np.float64(0.0)), (2, np.int64(17), np.float64(0.0)), (2, np.int64(18), np.float64(0.0)), (2, np.int64(19), np.float64(0.0)), (2, np.int64(20), np.float64(0.0)), (3, np.int64(4), np.float64(0.0)), (3, np.int64(5), np.float64(0.0)), (3, np.int64(6), np.float64(0.0)), (3, np.int64(7), np.float64(0.0)), (3, np.int64(8), np.float64(0.0)), (3, np.int64(9), np.float64(0.0)), (3, np.int64(10), np.float64(0.0)), (3, np.int64(11), np.float64(0.0)), (3, np.int64(12), np.float64(0.0)), (3, np.int64(13), np.float64(0.0)), (3, np.int64(14), np.float64(0.0)), (3, np.int64(15), np.float64(0.0)), (3, np.int64(16), np.float64(0.0)), (3, np.int64(17), np.float64(0.0)), (3, np.int64(18), np.float64(0.0)), (3, np.int64(19), np.float64(0.0)), (3, np.int64(20), np.float64(0.0)), (4, np.int64(5), np.float64(0.0)), (4, np.int64(6), np.float64(0.0)), (4, np.int64(7), np.float64(0.0)), (4, np.int64(8), np.float64(0.0)), (4, np.int64(9), np.float64(0.0)), (4, np.int64(10), np.float64(0.0)), (4, np.int64(11), np.float64(0.0)), (4, np.int64(12), np.float64(0.0)), (4, np.int64(13), np.float64(0.0)), (4, np.int64(14), np.float64(0.0)), (4, np.int64(15), np.float64(0.0)), (4, np.int64(16), np.float64(0.0)), (4, np.int64(17), np.float64(0.0)), (4, np.int64(18), np.float64(0.0)), (4, np.int64(19), np.float64(0.0)), (4, np.int64(20), np.float64(0.0)), (5, np.int64(6), np.float64(0.0)), (5, np.int64(7), np.float64(0.0)), (5, np.int64(8), np.float64(0.0)), (5, np.int64(9), np.float64(0.0)), (5, np.int64(10), np.float64(0.0)), (5, np.int64(11), np.float64(0.0)), (5, np.int64(12), np.float64(0.0)), (5, np.int64(13), np.float64(0.0)), (5, np.int64(14), np.float64(0.0)), (5, np.int64(15), np.float64(0.0)), (5, np.int64(16), np.float64(0.0)), (5, np.int64(17), np.float64(0.0)), (5, np.int64(18), np.float64(0.0)), (5, np.int64(19), np.float64(0.0)), (5, np.int64(20), np.float64(0.0)), (6, np.int64(7), np.float64(0.0)), (6, np.int64(8), np.float64(0.0)), (6, np.int64(9), np.float64(0.0)), (6, np.int64(10), np.float64(0.0)), (6, np.int64(11), np.float64(0.0)), (6, np.int64(12), np.float64(0.0)), (6, np.int64(13), np.float64(0.0)), (6, np.int64(14), np.float64(0.0)), (6, np.int64(15), np.float64(0.0)), (6, np.int64(16), np.float64(0.0)), (6, np.int64(17), np.float64(0.0)), (6, np.int64(18), np.float64(0.0)), (6, np.int64(19), np.float64(0.0)), (6, np.int64(20), np.float64(0.0)), (7, np.int64(8), np.float64(0.0)), (7, np.int64(9), np.float64(0.0)), (7, np.int64(10), np.float64(0.0)), (7, np.int64(11), np.float64(0.0)), (7, np.int64(12), np.float64(0.0)), (7, np.int64(13), np.float64(0.0)), (7, np.int64(14), np.float64(0.0)), (7, np.int64(15), np.float64(0.0)), (7, np.int64(16), np.float64(0.0)), (7, np.int64(17), np.float64(0.0)), (7, np.int64(18), np.float64(0.0)), (7, np.int64(19), np.float64(0.0)), (7, np.int64(20), np.float64(0.0)), (8, np.int64(9), np.float64(0.0)), (8, np.int64(10), np.float64(0.0)), (8, np.int64(11), np.float64(0.0)), (8, np.int64(12), np.float64(0.0)), (8, np.int64(13), np.float64(0.0)), (8, np.int64(14), np.float64(0.0)), (8, np.int64(15), np.float64(0.0)), (8, np.int64(16), np.float64(0.0)), (8, np.int64(17), np.float64(0.0)), (8, np.int64(18), np.float64(0.0)), (8, np.int64(19), np.float64(0.0)), (8, np.int64(20), np.float64(0.0)), (9, np.int64(10), np.float64(0.0)), (9, np.int64(11), np.float64(0.0)), (9, np.int64(12), np.float64(0.0)), (9, np.int64(13), np.float64(0.0)), (9, np.int64(14), np.float64(0.0)), (9, np.int64(15), np.float64(0.0)), (9, np.int64(16), np.float64(0.0)), (9, np.int64(17), np.float64(0.0)), (9, np.int64(18), np.float64(0.0)), (9, np.int64(19), np.float64(0.0)), (9, np.int64(20), np.float64(0.0)), (10, np.int64(11), np.float64(0.0)), (10, np.int64(12), np.float64(0.0)), (10, np.int64(13), np.float64(0.0)), (10, np.int64(14), np.float64(0.0)), (10, np.int64(15), np.float64(0.0)), (10, np.int64(16), np.float64(0.0)), (10, np.int64(17), np.float64(0.0)), (10, np.int64(18), np.float64(0.0)), (10, np.int64(19), np.float64(0.0)), (10, np.int64(20), np.float64(0.0)), (11, np.int64(12), np.float64(0.0)), (11, np.int64(13), np.float64(0.0)), (11, np.int64(14), np.float64(0.0)), (11, np.int64(15), np.float64(0.0)), (11, np.int64(16), np.float64(0.0)), (11, np.int64(17), np.float64(0.0)), (11, np.int64(18), np.float64(0.0)), (11, np.int64(19), np.float64(0.0)), (11, np.int64(20), np.float64(0.0)), (12, np.int64(13), np.float64(0.0)), (12, np.int64(14), np.float64(0.0)), (12, np.int64(15), np.float64(0.0)), (12, np.int64(16), np.float64(0.0)), (12, np.int64(17), np.float64(0.0)), (12, np.int64(18), np.float64(0.0)), (12, np.int64(19), np.float64(0.0)), (12, np.int64(20), np.float64(0.0)), (13, np.int64(14), np.float64(0.0)), (13, np.int64(15), np.float64(0.0)), (13, np.int64(16), np.float64(0.0)), (13, np.int64(17), np.float64(0.0)), (13, np.int64(18), np.float64(0.0)), (13, np.int64(19), np.float64(0.0)), (13, np.int64(20), np.float64(0.0)), (14, np.int64(15), np.float64(0.0)), (14, np.int64(16), np.float64(0.0)), (14, np.int64(17), np.float64(0.0)), (14, np.int64(18), np.float64(0.0)), (14, np.int64(19), np.float64(0.0)), (14, np.int64(20), np.float64(0.0)), (15, np.int64(16), np.float64(0.0)), (15, np.int64(17), np.float64(0.0)), (15, np.int64(18), np.float64(0.0)), (15, np.int64(19), np.float64(0.0)), (15, np.int64(20), np.float64(0.0)), (16, np.int64(17), np.float64(0.0)), (16, np.int64(18), np.float64(0.0)), (16, np.int64(19), np.float64(0.0)), (16, np.int64(20), np.float64(0.0)), (17, np.int64(18), np.float64(0.0)), (17, np.int64(19), np.float64(0.0)), (17, np.int64(20), np.float64(0.0)), (18, np.int64(19), np.float64(0.0)), (18, np.int64(20), np.float64(0.0)), (19, np.int64(20), np.float64(0.0))] ids : {138800874} ------------------------------------- ------------------------------------- count : 1 input_error QCEngine Input Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 30 October 2024 02:07PM Process ID: 7997 Host: sb025.cluster PSIDATADIR: /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4 Memory: 40.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138800995', 'keywords': {'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvpp', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 2.0], [0, 11, 1.0], [0, 12, 1.0], [1, 2, 1.0], [1, 13, 1.0], [2, 3, 2.0], [2, 4, 1.0], [4, 5, 2.0], [4, 10, 1.0], [5, 6, 1.0], [5, 14, 1.0], [6, 7, 2.0], [6, 15, 1.0], [7, 8, 1.0], [7, 9, 1.0], [9, 10, 2.0], [9, 16, 1.0], [10, 17, 1.0]], --- 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 |

openff-dangerbot commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	singlepoint
UTC Datetime	2024-10-31 12:04 UTC

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

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-tzvpp	0	0	6131	0	0	0	0
wb97x-d/def2-tzvpp/ddx-water	0	0	6131	0	0	0	0

`ResultRecord` 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 |

openff-dangerbot commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	singlepoint
UTC Datetime	2024-10-31 19:28 UTC

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

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-tzvpp	36	30	5883	182	0	0	0
wb97x-d/def2-tzvpp/ddx-water	0	0	6131	0	0	0	0

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 152 random_error QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {138800661, 138800662, 138800664, 138800665, 138800666, 138800667, 138800668, 138800670, 138800671, 138800673, 138800674, 138800675, 138800676, 138800677, 138800678, 138800681, 138800682, 138800683, 138800684, 138800688, 138800689, 138800691, 138800693, 138800694, 138800695, 138800696, 138800697, 138800699, 138800700, 138800701, 138800702, 138800703, 138800704, 138800705, 138800706, 138800707, 138800708, 138800710, 138800711, 138800712, 138800717, 138800718, 138800720, 138800721, 138800722, 138800723, 138800724, 138800726, 138800727, 138800728, 138800729, 138800730, 138800731, 138800732, 138800733, 138800734, 138800735, 138800736, 138800737, 138800738, 138800739, 138800740, 138800741, 138800742, 138800743, 138800744, 138800745, 138800746, 138800747, 138800748, 138800750, 138800751, 138800752, 138800754, 138800755, 138800756, 138800757, 138800758, 138800759, 138800761, 138800762, 138800764, 138800765, 138800766, 138800767, 138800768, 138800769, 138800770, 138800771, 138800773, 138800775, 138800776, 138800777, 138800779, 138800780, 138800781, 138800782, 138800784, 138800785, 138800786, 138800789, 138800790, 138800791, 138800792, 138800793, 138800794, 138800795, 138800796, 138800797, 138800798, 138800799, 138800800, 138800801, 138800802, 138800803, 138800804, 138800806, 138800807, 138800808, 138800810, 138800811, 138800812, 138800813, 138800814, 138800815, 138800817, 138800818, 138800819, 138800820, 138800821, 138800822, 138800824, 138800825, 138800826, 138800827, 138800828, 138800829, 138800830, 138800831, 138800832, 138800834, 138800835, 138800838, 138800840, 138800845, 138800848, 138800851, 138800858, 138800860, 138800868, 138800871, 138800873} ------------------------------------- ------------------------------------- count : 1 input_error QCEngine Input Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 31 October 2024 12:31PM Process ID: 37239 Host: sb002.cluster PSIDATADIR: /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4 Memory: 40.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138800660', 'keywords': {'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvpp', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 6, 1.0], [0, 7, 1.0], [0, 8, 1.0], [1, 2, 1.0], [1, 3, 1.0], [1, 9, 1.0], [3, 4, 1.0], [3, 10, 1.0], [3, 11, 1.0], [4, 5, 2.0], [4, 12, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[C:1]([C@@:2]([I:3])([C:4]([C:5](=[O:6])[H:13])([H:11])[H:12])[H:10])([H:7])([H:8])[H:9]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.67404766, -0.25756987, -1.12482593, 0.84629966, 1.45066439, 0.27313194, -0.68707707, 4.24078379, -2.2922257, -1.26133004, 0.03335782, 1.61716963, -2.89472445, -1.61914781, -0.04813227, -4.24060586, -3.2517413, 0.76952345, 3.48524182, -1.60955986, 0.20246865, 1.7338091, -1.31383286, -2.61772908, 4.20189644, 0.82040717, -1.97174744, 1.85517787, 2.60072158, 1.6334695, -2.50425506, 1.3396705, 2.60999398, -0.41656593, -1.18677474, 3.05022229, -2.79191413, -1.24697883, -2.10131901], 'id': 123752346, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[C:1]([C@@:2]([I:3])([C:4]([C:5](=[O:6])[H:13])([H:11])[H:12])[H:10])([H:7])([H:8])[H:9]', 'molecular_formula': 'C4H7IO', 'molecule_hash': '9a2b62d976f609b517f365a49adbedada8311468'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7IO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'I', 'C', 'C', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Traceback (most recent call last): File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/qcdb/molecule.py", line 1646, in to_dict validated_molrec = qcel.molparse.from_arrays(speclabel=False, verbose=0, domain='qm', **molrec) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 352, in from_arrays processed = validate_and_fill_geometry(geom=geom, tooclose=tooclose, copy=copy) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 612, in validate_and_fill_geometry raise ValidationError( qcelemental.exceptions.ValidationError: Following atoms are too close: [(0, np.int64(1), np.float64(0.0)), (0, np.int64(2), np.float64(0.0)), (0, np.int64(3), np.float64(0.0)), (0, np.int64(4), np.float64(0.0)), (0, np.int64(5), np.float64(0.0)), (0, np.int64(6), np.float64(0.0)), (0, np.int64(7), np.float64(0.0)), (0, np.int64(8), np.float64(0.0)), (0, np.int64(9), np.float64(0.0)), (0, np.int64(10), np.float64(0.0)), (0, np.int64(11), np.float64(0.0)), (0, np.int64(12), np.float64(0.0)), (1, np.int64(2), np.float64(0.0)), (1, np.int64(3), np.float64(0.0)), (1, np.int64(4), np.float64(0.0)), (1, np.int64(5), np.float64(0.0)), (1, np.int64(6), np.float64(0.0)), (1, np.int64(7), np.float64(0.0)), (1, np.int64(8), np.float64(0.0)), (1, np.int64(9), np.float64(0.0)), (1, np.int64(10), np.float64(0.0)), (1, np.int64(11), np.float64(0.0)), (1, np.int64(12), np.float64(0.0)), (2, np.int64(3), np.float64(0.0)), (2, np.int64(4), np.float64(0.0)), (2, np.int64(5), np.float64(0.0)), (2, np.int64(6), np.float64(0.0)), (2, np.int64(7), np.float64(0.0)), (2, np.int64(8), np.float64(0.0)), (2, np.int64(9), np.float64(0.0)), (2, np.int64(10), np.float64(0.0)), (2, np.int64(11), np.float64(0.0)), (2, np.int64(12), np.float64(0.0)), (3, np.int64(4), np.float64(0.0)), (3, np.int64(5), np.float64(0.0)), (3, np.int64(6), np.float64(0.0)), (3, np.int64(7), np.float64(0.0)), (3, np.int64(8), np.float64(0.0)), (3, np.int64(9), np.float64(0.0)), (3, np.int64(10), np.float64(0.0)), (3, np.int64(11), np.float64(0.0)), (3, np.int64(12), np.float64(0.0)), (4, np.int64(5), np.float64(0.0)), (4, np.int64(6), np.float64(0.0)), (4, np.int64(7), np.float64(0.0)), (4, np.int64(8), np.float64(0.0)), (4, np.int64(9), np.float64(0.0)), (4, np.int64(10), np.float64(0.0)), (4, np.int64(11), np.float64(0.0)), (4, np.int64(12), np.float64(0.0)), (5, np.int64(6), np.float64(0.0)), (5, np.int64(7), np.float64(0.0)), (5, np.int64(8), np.float64(0.0)), (5, np.int64(9), np.float64(0.0)), (5, np.int64(10), np.float64(0.0)), (5, np.int64(11), np.float64(0.0)), (5, np.int64(12), np.float64(0.0)), (6, np.int64(7), np.float64(0.0)), (6, np.int64(8), np.float64(0.0)), (6, np.int64(9), np.float64(0.0)), (6, np.int64(10), np.float64(0.0)), (6, np.int64(11), np.float64(0.0)), (6, np.int64(12), np.float64(0.0)), (7, np.int64(8), np.float64(0.0)), (7, np.int64(9), np.float64(0.0)), (7, np.int64(10), np.float64(0.0)), (7, np.int64(11), np.float64(0.0)), (7, np.int64(12), np.float64(0.0)), (8, np.int64(9), np.float64(0.0)), (8, np.int64(10), np.float64(0.0)), (8, np.int64(11), np.float64(0.0)), (8, np.int64(12), np.float64(0.0)), (9, np.int64(10), np.float64(0.0)), (9, np.int64(11), np.float64(0.0)), (9, np.int64(12), np.float64(0.0)), (10, np.int64(11), np.float64(0.0)), (10, np.int64(12), np.float64(0.0)), (11, np.int64(12), np.float64(0.0))] During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/driver.py", line 789, in properties logger.debug("w/EFP" if hasattr(molecule, "EFP") else pp.pformat(molecule.to_dict())) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/qcdb/molecule.py", line 1655, in to_dict validated_molrec = qcel.molparse.from_arrays(speclabel=False, nonphysical=True, verbose=0, domain='qm', **molrec) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 352, in from_arrays processed = validate_and_fill_geometry(geom=geom, tooclose=tooclose, copy=copy) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 612, in validate_and_fill_geometry raise ValidationError( qcelemental.exceptions.ValidationError: Following atoms are too close: [(0, np.int64(1), np.float64(0.0)), (0, np.int64(2), np.float64(0.0)), (0, np.int64(3), np.float64(0.0)), (0, np.int64(4), np.float64(0.0)), (0, np.int64(5), np.float64(0.0)), (0, np.int64(6), np.float64(0.0)), (0, np.int64(7), np.float64(0.0)), (0, np.int64(8), np.float64(0.0)), (0, np.int64(9), np.float64(0.0)), (0, np.int64(10), np.float64(0.0)), (0, np.int64(11), np.float64(0.0)), (0, np.int64(12), np.float64(0.0)), (1, np.int64(2), np.float64(0.0)), (1, np.int64(3), np.float64(0.0)), (1, np.int64(4), np.float64(0.0)), (1, np.int64(5), np.float64(0.0)), (1, np.int64(6), np.float64(0.0)), (1, np.int64(7), np.float64(0.0)), (1, np.int64(8), np.float64(0.0)), (1, np.int64(9), np.float64(0.0)), (1, np.int64(10), np.float64(0.0)), (1, np.int64(11), np.float64(0.0)), (1, np.int64(12), np.float64(0.0)), (2, np.int64(3), np.float64(0.0)), (2, np.int64(4), np.float64(0.0)), (2, np.int64(5), np.float64(0.0)), (2, np.int64(6), np.float64(0.0)), (2, np.int64(7), np.float64(0.0)), (2, np.int64(8), np.float64(0.0)), (2, np.int64(9), np.float64(0.0)), (2, np.int64(10), np.float64(0.0)), (2, np.int64(11), np.float64(0.0)), (2, np.int64(12), np.float64(0.0)), (3, np.int64(4), np.float64(0.0)), (3, np.int64(5), np.float64(0.0)), (3, np.int64(6), np.float64(0.0)), (3, np.int64(7), np.float64(0.0)), (3, np.int64(8), np.float64(0.0)), (3, np.int64(9), np.float64(0.0)), (3, np.int64(10), np.float64(0.0)), (3, np.int64(11), np.float64(0.0)), (3, np.int64(12), np.float64(0.0)), (4, np.int64(5), np.float64(0.0)), (4, np.int64(6), np.float64(0.0)), (4, np.int64(7), np.float64(0.0)), (4, np.int64(8), np.float64(0.0)), (4, np.int64(9), np.float64(0.0)), (4, np.int64(10), np.float64(0.0)), (4, np.int64(11), np.float64(0.0)), (4, np.int64(12), np.float64(0.0)), (5, np.int64(6), np.float64(0.0)), (5, np.int64(7), np.float64(0.0)), (5, np.int64(8), np.float64(0.0)), (5, np.int64(9), np.float64(0.0)), (5, np.int64(10), np.float64(0.0)), (5, np.int64(11), np.float64(0.0)), (5, np.int64(12), np.float64(0.0)), (6, np.int64(7), np.float64(0.0)), (6, np.int64(8), np.float64(0.0)), (6, np.int64(9), np.float64(0.0)), (6, np.int64(10), np.float64(0.0)), (6, np.int64(11), np.float64(0.0)), (6, np.int64(12), np.float64(0.0)), (7, np.int64(8), np.float64(0.0)), (7, np.int64(9), np.float64(0.0)), (7, np.int64(10), np.float64(0.0)), (7, np.int64(11), np.float64(0.0)), (7, np.int64(12), np.float64(0.0)), (8, np.int64(9), np.float64(0.0)), (8, np.int64(10), np.float64(0.0)), (8, np.int64(11), np.float64(0.0)), (8, np.int64(12), np.float64(0.0)), (9, np.int64(10), np.float64(0.0)), (9, np.int64(11), np.float64(0.0)), (9, np.int64(12), np.float64(0.0)), (10, np.int64(11), np.float64(0.0)), (10, np.int64(12), np.float64(0.0)), (11, np.int64(12), np.float64(0.0))] ids : {138800660} ------------------------------------- ------------------------------------- count : 1 input_error QCEngine Input Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 31 October 2024 12:31PM Process ID: 37130 Host: sb002.cluster PSIDATADIR: /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4 Memory: 40.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138800659', 'keywords': {'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvpp', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 10, 1.0], [0, 11, 1.0], [0, 12, 1.0], [1, 2, 1.0], [1, 13, 1.0], [1, 14, 1.0], [2, 3, 1.0], [2, 4, 1.0], [2, 15, 1.0], [3, 16, 1.0], [3, 17, 1.0], [3, 18, 1.0], [4, 5, 1.0], [4, 6, 1.0], [4, 19, 1.0], [5, 20, 1.0], [5, 21, 1.0], [5, 22, 1.0], [6, 7, 2.0], [6, 8, 1.0], [8, 9, 1.0], [8, 23, 1.0], [8, 24, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[C:1]([C:2]([C@:3]([C:4]([H:17])([H:18])[H:19])([C@:5]([N+:6]([H:21])([H:22])[H:23])([C:7](=[O:8])[C:9]([I:10])([H:24])[H:25])[H:20])[H:16])([H:14])[H:15])([H:11])([H:12])[H:13]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-4.91942611, 0.52319735, -2.03099855, -3.26681263, 1.61489082, 0.056038, -1.36045159, -0.25105342, 1.19304542, 0.1298488, 0.97828525, 3.33135192, 0.34056909, -1.3617653, -0.88369379, 1.89353405, -3.50485036, 0.24289587, 2.0607826, 0.59978644, -2.16431336, 1.21904861, 1.76152663, -3.90807046, 4.71711461, 0.89844764, -1.1429927, 6.22393876, 4.55785081, -1.7271589, -5.80807243, -1.2405395, -1.44386583, -3.85222108, 0.17958358, -3.75469066, -6.42231209, 1.84006172, -2.50026081, -4.45672228, 2.25855426, 1.60492524, -2.25906155, 3.26727578, -0.64556585, -2.43620329, -1.84454799, 1.96079072, -1.15938005, 1.68800814, 4.76017771, 1.23294979, 2.5825858, 2.66128357, 1.40835113, -0.32693823, 4.29234261, -0.79391994, -2.22557074, -2.35653506, 2.98795881, -2.87834452, 1.69907278, 3.03841003, -4.3416324, -1.06042768, 0.71487917, -4.8593509, 0.94141508, 4.81358636, 0.5248853, 0.87543207, 5.95361124, -0.44034616, -2.09902849], 'id': 123752227, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[C:1]([C:2]([C@:3]([C:4]([H:17])([H:18])[H:19])([C@:5]([N+:6]([H:21])([H:22])[H:23])([C:7](=[O:8])[C:9]([I:10])([H:24])[H:25])[H:20])[H:16])([H:14])[H:15])([H:11])([H:12])[H:13]', 'molecular_formula': 'C7H15INO', 'molecule_hash': '154a844b28c3d9c611aa9ad402c8eca8de5e147c'}, 'molecular_charge': 1.0, 'molecular_multiplicity': 1, 'name': 'C7H15INO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'C', 'N', 'C', 'O', 'C', 'I', '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} -------------------------------------------------------------------------- Traceback (most recent call last): File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/qcdb/molecule.py", line 1646, in to_dict validated_molrec = qcel.molparse.from_arrays(speclabel=False, verbose=0, domain='qm', **molrec) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 352, in from_arrays processed = validate_and_fill_geometry(geom=geom, tooclose=tooclose, copy=copy) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 612, in validate_and_fill_geometry raise ValidationError( qcelemental.exceptions.ValidationError: Following atoms are too close: [(0, np.int64(1), np.float64(0.0)), (0, np.int64(2), np.float64(0.0)), (0, np.int64(3), np.float64(0.0)), (0, np.int64(4), np.float64(0.0)), (0, np.int64(5), np.float64(0.0)), (0, np.int64(6), np.float64(0.0)), (0, np.int64(7), np.float64(0.0)), (0, np.int64(8), np.float64(0.0)), (0, np.int64(9), np.float64(0.0)), (0, np.int64(10), np.float64(0.0)), (0, np.int64(11), np.float64(0.0)), (0, np.int64(12), np.float64(0.0)), (0, np.int64(13), np.float64(0.0)), (0, np.int64(14), np.float64(0.0)), (0, np.int64(15), np.float64(0.0)), (0, np.int64(16), np.float64(0.0)), (0, np.int64(17), np.float64(0.0)), (0, np.int64(18), np.float64(0.0)), (0, np.int64(19), np.float64(0.0)), (0, np.int64(20), np.float64(0.0)), (0, np.int64(21), np.float64(0.0)), (0, np.int64(22), np.float64(0.0)), (0, np.int64(23), np.float64(0.0)), (0, np.int64(24), np.float64(0.0)), (1, np.int64(2), np.float64(0.0)), (1, np.int64(3), np.float64(0.0)), (1, np.int64(4), np.float64(0.0)), (1, np.int64(5), np.float64(0.0)), (1, np.int64(6), np.float64(0.0)), (1, np.int64(7), np.float64(0.0)), (1, np.int64(8), np.float64(0.0)), (1, np.int64(9), np.float64(0.0)), (1, np.int64(10), np.float64(0.0)), (1, np.int64(11), np.float64(0.0)), (1, np.int64(12), np.float64(0.0)), (1, np.int64(13), np.float64(0.0)), (1, np.int64(14), np.float64(0.0)), (1, np.int64(15), np.float64(0.0)), (1, np.int64(16), np.float64(0.0)), (1, np.int64(17), np.float64(0.0)), (1, np.int64(18), np.float64(0.0)), (1, np.int64(19), np.float64(0.0)), (1, np.int64(20), np.float64(0.0)), (1, np.int64(21), np.float64(0.0)), (1, np.int64(22), np.float64(0.0)), (1, np.int64(23), np.float64(0.0)), (1, np.int64(24), np.float64(0.0)), (2, np.int64(3), np.float64(0.0)), (2, np.int64(4), np.float64(0.0)), (2, np.int64(5), np.float64(0.0)), (2, np.int64(6), np.float64(0.0)), (2, np.int64(7), np.float64(0.0)), (2, np.int64(8), np.float64(0.0)), (2, np.int64(9), np.float64(0.0)), (2, np.int64(10), np.float64(0.0)), (2, np.int64(11), np.float64(0.0)), (2, np.int64(12), np.float64(0.0)), (2, np.int64(13), np.float64(0.0)), (2, np.int64(14), np.float64(0.0)), (2, np.int64(15), np.float64(0.0)), (2, np.int64(16), np.float64(0.0)), (2, np.int64(17), np.float64(0.0)), (2, np.int64(18), np.float64(0.0)), (2, np.int64(19), np.float64(0.0)), (2, np.int64(20), np.float64(0.0)), (2, np.int64(21), np.float64(0.0)), (2, np.int64(22), np.float64(0.0)), (2, np.int64(23), np.float64(0.0)), (2, np.int64(24), np.float64(0.0)), (3, np.int64(4), np.float64(0.0)), (3, np.int64(5), np.float64(0.0)), (3, np.int64(6), np.float64(0.0)), (3, np.int64(7), np.float64(0.0)), (3, np.int64(8), np.float64(0.0)), (3, np.int64(9), np.float64(0.0)), (3, np.int64(10), np.float64(0.0)), (3, np.int64(11), np.float64(0.0)), (3, np.int64(12), np.float64(0.0)), (3, np.int64(13), np.float64(0.0)), (3, np.int64(14), np.float64(0.0)), (3, np.int64(15), np.float64(0.0)), (3, np.int64(16), np.float64(0.0)), (3, np.int64(17), np.float64(0.0)), (3, np.int64(18), np.float64(0.0)), (3, np.int64(19), np.float64(0.0)), (3, np.int64(20), np.float64(0.0)), (3, np.int64(21), np.float64(0.0)), (3, np.int64(22), np.float64(0.0)), (3, np.int64(23), np.float64(0.0)), (3, np.int64(24), np.float64(0.0)), (4, np.int64(5), np.float64(0.0)), (4, np.int64(6), np.float64(0.0)), (4, np.int64(7), np.float64(0.0)), (4, np.int64(8), np.float64(0.0)), (4, np.int64(9), np.float64(0.0)), (4, np.int64(10), np.float64(0.0)), (4, np.int64(11), np.float64(0.0)), (4, np.int64(12), np.float64(0.0)), (4, np.int64(13), np.float64(0.0)), (4, np.int64(14), np.float64(0.0)), (4, np.int64(15), np.float64(0.0)), (4, np.int64(16), np.float64(0.0)), (4, np.int64(17), np.float64(0.0)), (4, np.int64(18), np.float64(0.0)), (4, np.int64(19), np.float64(0.0)), (4, np.int64(20), np.float64(0.0)), (4, np.int64(21), np.float64(0.0)), (4, np.int64(22), np.float64(0.0)), (4, np.int64(23), np.float64(0.0)), (4, np.int64(24), np.float64(0.0)), (5, np.int64(6), np.float64(0.0)), (5, np.int64(7), np.float64(0.0)), (5, np.int64(8), np.float64(0.0)), (5, np.int64(9), np.float64(0.0)), (5, np.int64(10), np.float64(0.0)), (5, np.int64(11), np.float64(0.0)), (5, np.int64(12), np.float64(0.0)), (5, np.int64(13), np.float64(0.0)), (5, np.int64(14), np.float64(0.0)), (5, np.int64(15), np.float64(0.0)), (5, np.int64(16), np.float64(0.0)), (5, np.int64(17), np.float64(0.0)), (5, np.int64(18), np.float64(0.0)), (5, np.int64(19), np.float64(0.0)), (5, np.int64(20), np.float64(0.0)), (5, np.int64(21), np.float64(0.0)), (5, np.int64(22), np.float64(0.0)), (5, np.int64(23), np.float64(0.0)), (5, np.int64(24), np.float64(0.0)), (6, np.int64(7), np.float64(0.0)), (6, np.int64(8), np.float64(0.0)), (6, np.int64(9), np.float64(0.0)), (6, np.int64(10), np.float64(0.0)), (6, np.int64(11), np.float64(0.0)), (6, np.int64(12), np.float64(0.0)), (6, np.int64(13), np.float64(0.0)), (6, np.int64(14), np.float64(0.0)), (6, np.int64(15), np.float64(0.0)), (6, np.int64(16), np.float64(0.0)), (6, np.int64(17), np.float64(0.0)), (6, np.int64(18), np.float64(0.0)), (6, np.int64(19), np.float64(0.0)), (6, np.int64(20), np.float64(0.0)), (6, np.int64(21), np.float64(0.0)), (6, np.int64(22), np.float64(0.0)), (6, np.int64(23), np.float64(0.0)), (6, np.int64(24), np.float64(0.0)), (7, np.int64(8), np.float64(0.0)), (7, np.int64(9), np.float64(0.0)), (7, np.int64(10), np.float64(0.0)), (7, np.int64(11), np.float64(0.0)), (7, np.int64(12), np.float64(0.0)), (7, np.int64(13), np.float64(0.0)), (7, np.int64(14), np.float64(0.0)), (7, np.int64(15), np.float64(0.0)), (7, np.int64(16), np.float64(0.0)), (7, np.int64(17), np.float64(0.0)), (7, np.int64(18), np.float64(0.0)), (7, np.int64(19), np.float64(0.0)), (7, np.int64(20), np.float64(0.0)), (7, np.int64(21), np.float64(0.0)), (7, np.int64(22), np.float64(0.0)), (7, np.int64(23), np.float64(0.0)), (7, np.int64(24), np.float64(0.0)), (8, np.int64(9), np.float64(0.0)), (8, np.int64(10), np.float64(0.0)), (8, np.int64(11), np.float64(0.0)), (8, np.int64(12), np.float64(0.0)), (8, np.int64(13), np.float64(0.0)), (8, np.int64(14), np.float64(0.0)), (8, np.int64(15), np.float64(0.0)), (8, np.int64(16), np.float64(0.0)), (8, np.int64(17), np.float64(0.0)), (8, np.int64(18), np.float64(0.0)), (8, np.int64(19), np.float64(0.0)), (8, np.int64(20), np.float64(0.0)), (8, np.int64(21), np.float64(0.0)), (8, np.int64(22), np.float64(0.0)), (8, np.int64(23), np.float64(0.0)), (8, np.int64(24), np.float64(0.0)), (9, np.int64(10), np.float64(0.0)), (9, np.int64(11), np.float64(0.0)), (9, np.int64(12), np.float64(0.0)), (9, np.int64(13), np.float64(0.0)), (9, np.int64(14), np.float64(0.0)), (9, np.int64(15), np.float64(0.0)), (9, np.int64(16), np.float64(0.0)), (9, np.int64(17), np.float64(0.0)), (9, np.int64(18), np.float64(0.0)), (9, np.int64(19), np.float64(0.0)), (9, np.int64(20), np.float64(0.0)), (9, np.int64(21), np.float64(0.0)), (9, np.int64(22), np.float64(0.0)), (9, np.int64(23), np.float64(0.0)), (9, np.int64(24), np.float64(0.0)), (10, np.int64(11), np.float64(0.0)), (10, np.int64(12), np.float64(0.0)), (10, np.int64(13), np.float64(0.0)), (10, np.int64(14), np.float64(0.0)), (10, np.int64(15), np.float64(0.0)), (10, np.int64(16), np.float64(0.0)), (10, np.int64(17), np.float64(0.0)), (10, np.int64(18), np.float64(0.0)), (10, np.int64(19), np.float64(0.0)), (10, np.int64(20), np.float64(0.0)), (10, np.int64(21), np.float64(0.0)), (10, np.int64(22), np.float64(0.0)), (10, np.int64(23), np.float64(0.0)), (10, np.int64(24), np.float64(0.0)), (11, np.int64(12), np.float64(0.0)), (11, np.int64(13), np.float64(0.0)), (11, np.int64(14), np.float64(0.0)), (11, np.int64(15), np.float64(0.0)), (11, np.int64(16), np.float64(0.0)), (11, np.int64(17), np.float64(0.0)), (11, np.int64(18), np.float64(0.0)), (11, np.int64(19), np.float64(0.0)), (11, np.int64(20), np.float64(0.0)), (11, np.int64(21), np.float64(0.0)), (11, np.int64(22), np.float64(0.0)), (11, np.int64(23), np.float64(0.0)), (11, np.int64(24), np.float64(0.0)), (12, np.int64(13), np.float64(0.0)), (12, np.int64(14), np.float64(0.0)), (12, np.int64(15), np.float64(0.0)), (12, np.int64(16), np.float64(0.0)), (12, np.int64(17), np.float64(0.0)), (12, np.int64(18), np.float64(0.0)), (12, np.int64(19), np.float64(0.0)), (12, np.int64(20), np.float64(0.0)), (12, np.int64(21), np.float64(0.0)), (12, np.int64(22), np.float64(0.0)), (12, np.int64(23), np.float64(0.0)), (12, np.int64(24), np.float64(0.0)), (13, np.int64(14), np.float64(0.0)), (13, np.int64(15), np.float64(0.0)), (13, np.int64(16), np.float64(0.0)), (13, np.int64(17), np.float64(0.0)), (13, np.int64(18), np.float64(0.0)), (13, np.int64(19), np.float64(0.0)), (13, np.int64(20), np.float64(0.0)), (13, np.int64(21), np.float64(0.0)), (13, np.int64(22), np.float64(0.0)), (13, np.int64(23), np.float64(0.0)), (13, np.int64(24), np.float64(0.0)), (14, np.int64(15), np.float64(0.0)), (14, np.int64(16), np.float64(0.0)), (14, np.int64(17), np.float64(0.0)), (14, np.int64(18), np.float64(0.0)), (14, np.int64(19), np.float64(0.0)), (14, np.int64(20), np.float64(0.0)), (14, np.int64(21), np.float64(0.0)), (14, np.int64(22), np.float64(0.0)), (14, np.int64(23), np.float64(0.0)), (14, np.int64(24), np.float64(0.0)), (15, np.int64(16), np.float64(0.0)), (15, np.int64(17), np.float64(0.0)), (15, np.int64(18), np.float64(0.0)), (15, np.int64(19), np.float64(0.0)), (15, np.int64(20), np.float64(0.0)), (15, np.int64(21), np.float64(0.0)), (15, np.int64(22), np.float64(0.0)), (15, np.int64(23), np.float64(0.0)), (15, np.int64(24), np.float64(0.0)), (16, np.int64(17), np.float64(0.0)), (16, np.int64(18), np.float64(0.0)), (16, np.int64(19), np.float64(0.0)), (16, np.int64(20), np.float64(0.0)), (16, np.int64(21), np.float64(0.0)), (16, np.int64(22), np.float64(0.0)), (16, np.int64(23), np.float64(0.0)), (16, np.int64(24), np.float64(0.0)), (17, np.int64(18), np.float64(0.0)), (17, np.int64(19), np.float64(0.0)), (17, np.int64(20), np.float64(0.0)), (17, np.int64(21), np.float64(0.0)), (17, np.int64(22), np.float64(0.0)), (17, np.int64(23), np.float64(0.0)), (17, np.int64(24), np.float64(0.0)), (18, np.int64(19), np.float64(0.0)), (18, np.int64(20), np.float64(0.0)), (18, np.int64(21), np.float64(0.0)), (18, np.int64(22), np.float64(0.0)), (18, np.int64(23), np.float64(0.0)), (18, np.int64(24), np.float64(0.0)), (19, np.int64(20), np.float64(0.0)), (19, np.int64(21), np.float64(0.0)), (19, np.int64(22), np.float64(0.0)), (19, np.int64(23), np.float64(0.0)), (19, np.int64(24), np.float64(0.0)), (20, np.int64(21), np.float64(0.0)), (20, np.int64(22), np.float64(0.0)), (20, np.int64(23), np.float64(0.0)), (20, np.int64(24), np.float64(0.0)), (21, np.int64(22), np.float64(0.0)), (21, np.int64(23), np.float64(0.0)), (21, np.int64(24), np.float64(0.0)), (22, np.int64(23), np.float64(0.0)), (22, np.int64(24), np.float64(0.0)), (23, np.int64(24), np.float64(0.0))] During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/driver.py", line 789, in properties logger.debug("w/EFP" if hasattr(molecule, "EFP") else pp.pformat(molecule.to_dict())) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/qcdb/molecule.py", line 1655, in to_dict validated_molrec = qcel.molparse.from_arrays(speclabel=False, nonphysical=True, verbose=0, domain='qm', **molrec) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 352, in from_arrays processed = validate_and_fill_geometry(geom=geom, tooclose=tooclose, copy=copy) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 612, in validate_and_fill_geometry raise ValidationError( qcelemental.exceptions.ValidationError: Following atoms are too close: [(0, np.int64(1), np.float64(0.0)), (0, np.int64(2), np.float64(0.0)), (0, np.int64(3), np.float64(0.0)), (0, np.int64(4), np.float64(0.0)), (0, np.int64(5), np.float64(0.0)), (0, np.int64(6), np.float64(0.0)), (0, np.int64(7), np.float64(0.0)), (0, np.int64(8), np.float64(0.0)), (0, np.int64(9), np.float64(0.0)), (0, np.int64(10), np.float64(0.0)), (0, np.int64(11), np.float64(0.0)), (0, np.int64(12), np.float64(0.0)), (0, np.int64(13), np.float64(0.0)), (0, np.int64(14), np.float64(0.0)), (0, np.int64(15), np.float64(0.0)), (0, np.int64(16), np.float64(0.0)), (0, np.int64(17), np.float64(0.0)), (0, np.int64(18), np.float64(0.0)), (0, np.int64(19), np.float64(0.0)), (0, np.int64(20), np.float64(0.0)), (0, np.int64(21), np.float64(0.0)), (0, np.int64(22), np.float64(0.0)), (0, np.int64(23), np.float64(0.0)), (0, np.int64(24), np.float64(0.0)), (1, np.int64(2), np.float64(0.0)), (1, np.int64(3), np.float64(0.0)), (1, np.int64(4), np.float64(0.0)), (1, np.int64(5), np.float64(0.0)), (1, np.int64(6), np.float64(0.0)), (1, np.int64(7), np.float64(0.0)), (1, np.int64(8), np.float64(0.0)), (1, np.int64(9), np.float64(0.0)), (1, np.int64(10), np.float64(0.0)), (1, np.int64(11), np.float64(0.0)), (1, np.int64(12), np.float64(0.0)), (1, np.int64(13), np.float64(0.0)), (1, np.int64(14), np.float64(0.0)), (1, np.int64(15), np.float64(0.0)), (1, np.int64(16), np.float64(0.0)), (1, np.int64(17), np.float64(0.0)), (1, np.int64(18), np.float64(0.0)), (1, np.int64(19), np.float64(0.0)), (1, np.int64(20), np.float64(0.0)), (1, np.int64(21), np.float64(0.0)), (1, np.int64(22), np.float64(0.0)), (1, np.int64(23), np.float64(0.0)), (1, np.int64(24), np.float64(0.0)), (2, np.int64(3), np.float64(0.0)), (2, np.int64(4), np.float64(0.0)), (2, np.int64(5), np.float64(0.0)), (2, np.int64(6), np.float64(0.0)), (2, np.int64(7), np.float64(0.0)), (2, np.int64(8), np.float64(0.0)), (2, np.int64(9), np.float64(0.0)), (2, np.int64(10), np.float64(0.0)), (2, np.int64(11), 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------------------------------------- count : 1 input_error QCEngine Input Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 31 October 2024 12:31PM Process ID: 37035 Host: sb002.cluster PSIDATADIR: /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4 Memory: 40.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138800658', 'keywords': {'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvpp', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 12, 1.0], [0, 13, 1.0], [0, 14, 1.0], [1, 2, 1.0], [1, 4, 1.0], [1, 15, 1.0], [2, 3, 3.0], [4, 5, 1.0], [4, 16, 1.0], [4, 17, 1.0], [5, 6, 2.0], [5, 11, 1.0], [6, 7, 1.0], [6, 18, 1.0], [7, 8, 2.0], [7, 19, 1.0], [8, 9, 1.0], [8, 10, 1.0], [10, 11, 2.0], [10, 20, 1.0], [11, 21, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[C:1]([C@@:2]([C:3]#[N:4])([C:5]([c:6]1[c:7]([H:19])[c:8]([H:20])[c:9]([I:10])[c:11]([H:21])[c:12]1[H:22])([H:17])[H:18])[H:16])([H:13])([H:14])[H:15]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-6.28567461, -0.15654545, -0.12601697, -3.49119179, 0.05507261, -0.8234759, -3.02093463, 2.4107414, -2.21225326, -2.65056799, 4.29566578, -3.21965144, -1.77896289, -0.05746176, 1.52784212, 0.99351213, -0.20252489, 0.90183457, 2.19751995, -2.52909426, 0.70960562, 4.74064961, -2.69805331, 0.09554096, 6.10844011, -0.50647162, -0.33491831, 9.94540607, -0.74128378, -1.26861856, 4.94496299, 1.83482917, -0.15468025, 2.40115313, 1.97210047, 0.45794608, -6.61579688, -1.93321575, 0.85336683, -6.84815592, 1.38729439, 1.11247715, -7.46937243, -0.1007661, -1.80356351, -2.97814397, -1.4901129, -2.08579513, -2.32443599, -1.71822879, 2.61209744, -2.1646354, 1.59444485, 2.69774287, 1.14003346, -4.24720133, 1.04836342, 5.64577257, -4.51956256, -0.04829839, 6.00085274, 3.54395802, -0.50189133, 1.50956974, 3.80641581, 0.56234598], 'id': 123752163, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[C:1]([C@@:2]([C:3]#[N:4])([C:5]([c:6]1[c:7]([H:19])[c:8]([H:20])[c:9]([I:10])[c:11]([H:21])[c:12]1[H:22])([H:17])[H:18])[H:16])([H:13])([H:14])[H:15]', 'molecular_formula': 'C10H10IN', 'molecule_hash': 'c298a6b67b764bacff6cbd81d62e10a4e4e07f45'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H10IN', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'I', 'C', 'C', '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} -------------------------------------------------------------------------- Traceback (most recent call last): File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/qcdb/molecule.py", line 1646, in to_dict validated_molrec = qcel.molparse.from_arrays(speclabel=False, verbose=0, domain='qm', **molrec) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 352, in from_arrays processed = validate_and_fill_geometry(geom=geom, tooclose=tooclose, copy=copy) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 612, in validate_and_fill_geometry raise ValidationError( qcelemental.exceptions.ValidationError: Following atoms are too close: [(0, np.int64(1), np.float64(0.0)), (0, np.int64(2), np.float64(0.0)), (0, np.int64(3), np.float64(0.0)), (0, np.int64(4), np.float64(0.0)), (0, np.int64(5), np.float64(0.0)), (0, np.int64(6), np.float64(0.0)), (0, np.int64(7), np.float64(0.0)), (0, np.int64(8), np.float64(0.0)), (0, np.int64(9), np.float64(0.0)), (0, np.int64(10), np.float64(0.0)), (0, np.int64(11), np.float64(0.0)), (0, np.int64(12), np.float64(0.0)), (0, np.int64(13), np.float64(0.0)), (0, np.int64(14), np.float64(0.0)), (0, np.int64(15), np.float64(0.0)), (0, np.int64(16), np.float64(0.0)), (0, np.int64(17), np.float64(0.0)), (0, np.int64(18), np.float64(0.0)), (0, np.int64(19), np.float64(0.0)), (0, np.int64(20), np.float64(0.0)), (0, np.int64(21), np.float64(0.0)), (1, np.int64(2), np.float64(0.0)), (1, np.int64(3), np.float64(0.0)), (1, np.int64(4), np.float64(0.0)), (1, np.int64(5), np.float64(0.0)), (1, np.int64(6), np.float64(0.0)), (1, np.int64(7), np.float64(0.0)), (1, np.int64(8), np.float64(0.0)), (1, np.int64(9), np.float64(0.0)), (1, np.int64(10), np.float64(0.0)), (1, np.int64(11), np.float64(0.0)), (1, np.int64(12), np.float64(0.0)), (1, np.int64(13), np.float64(0.0)), (1, np.int64(14), np.float64(0.0)), (1, np.int64(15), np.float64(0.0)), (1, np.int64(16), np.float64(0.0)), (1, np.int64(17), np.float64(0.0)), (1, np.int64(18), np.float64(0.0)), (1, np.int64(19), np.float64(0.0)), (1, np.int64(20), np.float64(0.0)), (1, np.int64(21), np.float64(0.0)), (2, np.int64(3), np.float64(0.0)), (2, np.int64(4), np.float64(0.0)), (2, np.int64(5), np.float64(0.0)), (2, np.int64(6), np.float64(0.0)), (2, np.int64(7), np.float64(0.0)), (2, np.int64(8), np.float64(0.0)), (2, np.int64(9), np.float64(0.0)), (2, np.int64(10), np.float64(0.0)), (2, np.int64(11), np.float64(0.0)), (2, np.int64(12), np.float64(0.0)), (2, np.int64(13), np.float64(0.0)), (2, np.int64(14), np.float64(0.0)), (2, np.int64(15), np.float64(0.0)), (2, np.int64(16), np.float64(0.0)), (2, np.int64(17), np.float64(0.0)), (2, np.int64(18), np.float64(0.0)), (2, np.int64(19), np.float64(0.0)), (2, np.int64(20), np.float64(0.0)), (2, np.int64(21), np.float64(0.0)), (3, np.int64(4), np.float64(0.0)), (3, np.int64(5), np.float64(0.0)), (3, np.int64(6), np.float64(0.0)), (3, np.int64(7), np.float64(0.0)), (3, np.int64(8), np.float64(0.0)), (3, np.int64(9), np.float64(0.0)), (3, np.int64(10), np.float64(0.0)), (3, np.int64(11), np.float64(0.0)), (3, np.int64(12), np.float64(0.0)), (3, np.int64(13), np.float64(0.0)), (3, np.int64(14), np.float64(0.0)), (3, np.int64(15), np.float64(0.0)), (3, np.int64(16), np.float64(0.0)), (3, np.int64(17), np.float64(0.0)), (3, np.int64(18), np.float64(0.0)), (3, np.int64(19), np.float64(0.0)), (3, np.int64(20), np.float64(0.0)), (3, np.int64(21), np.float64(0.0)), (4, np.int64(5), np.float64(0.0)), (4, np.int64(6), np.float64(0.0)), (4, np.int64(7), np.float64(0.0)), (4, np.int64(8), np.float64(0.0)), (4, np.int64(9), np.float64(0.0)), (4, np.int64(10), np.float64(0.0)), (4, np.int64(11), np.float64(0.0)), (4, np.int64(12), np.float64(0.0)), (4, np.int64(13), np.float64(0.0)), (4, np.int64(14), np.float64(0.0)), (4, np.int64(15), np.float64(0.0)), (4, np.int64(16), np.float64(0.0)), (4, np.int64(17), np.float64(0.0)), (4, np.int64(18), np.float64(0.0)), (4, np.int64(19), np.float64(0.0)), (4, np.int64(20), np.float64(0.0)), (4, np.int64(21), np.float64(0.0)), (5, np.int64(6), np.float64(0.0)), (5, np.int64(7), np.float64(0.0)), (5, np.int64(8), np.float64(0.0)), (5, np.int64(9), np.float64(0.0)), (5, np.int64(10), np.float64(0.0)), (5, np.int64(11), np.float64(0.0)), (5, np.int64(12), np.float64(0.0)), (5, np.int64(13), np.float64(0.0)), (5, np.int64(14), np.float64(0.0)), (5, np.int64(15), np.float64(0.0)), (5, np.int64(16), np.float64(0.0)), (5, np.int64(17), np.float64(0.0)), (5, np.int64(18), np.float64(0.0)), (5, np.int64(19), np.float64(0.0)), (5, np.int64(20), np.float64(0.0)), (5, np.int64(21), np.float64(0.0)), (6, np.int64(7), np.float64(0.0)), (6, np.int64(8), np.float64(0.0)), (6, np.int64(9), np.float64(0.0)), (6, np.int64(10), np.float64(0.0)), (6, np.int64(11), np.float64(0.0)), (6, np.int64(12), np.float64(0.0)), (6, np.int64(13), np.float64(0.0)), (6, np.int64(14), np.float64(0.0)), (6, np.int64(15), np.float64(0.0)), (6, np.int64(16), np.float64(0.0)), (6, np.int64(17), np.float64(0.0)), (6, np.int64(18), np.float64(0.0)), (6, np.int64(19), np.float64(0.0)), (6, np.int64(20), np.float64(0.0)), (6, np.int64(21), np.float64(0.0)), (7, np.int64(8), np.float64(0.0)), (7, np.int64(9), np.float64(0.0)), (7, np.int64(10), np.float64(0.0)), (7, np.int64(11), np.float64(0.0)), (7, np.int64(12), np.float64(0.0)), (7, np.int64(13), np.float64(0.0)), (7, np.int64(14), np.float64(0.0)), (7, np.int64(15), np.float64(0.0)), (7, np.int64(16), np.float64(0.0)), (7, np.int64(17), np.float64(0.0)), (7, np.int64(18), np.float64(0.0)), (7, np.int64(19), np.float64(0.0)), (7, np.int64(20), np.float64(0.0)), (7, np.int64(21), np.float64(0.0)), (8, np.int64(9), np.float64(0.0)), (8, np.int64(10), np.float64(0.0)), (8, np.int64(11), np.float64(0.0)), (8, np.int64(12), np.float64(0.0)), (8, np.int64(13), np.float64(0.0)), (8, np.int64(14), np.float64(0.0)), (8, np.int64(15), np.float64(0.0)), (8, np.int64(16), np.float64(0.0)), (8, np.int64(17), np.float64(0.0)), (8, np.int64(18), np.float64(0.0)), (8, np.int64(19), np.float64(0.0)), (8, np.int64(20), np.float64(0.0)), (8, np.int64(21), np.float64(0.0)), (9, np.int64(10), np.float64(0.0)), (9, np.int64(11), np.float64(0.0)), (9, np.int64(12), np.float64(0.0)), (9, np.int64(13), np.float64(0.0)), (9, np.int64(14), np.float64(0.0)), (9, np.int64(15), np.float64(0.0)), (9, np.int64(16), np.float64(0.0)), (9, np.int64(17), np.float64(0.0)), (9, np.int64(18), np.float64(0.0)), (9, np.int64(19), np.float64(0.0)), (9, np.int64(20), np.float64(0.0)), (9, np.int64(21), np.float64(0.0)), (10, np.int64(11), np.float64(0.0)), (10, np.int64(12), np.float64(0.0)), (10, np.int64(13), np.float64(0.0)), (10, np.int64(14), np.float64(0.0)), (10, np.int64(15), np.float64(0.0)), (10, np.int64(16), np.float64(0.0)), (10, np.int64(17), np.float64(0.0)), (10, np.int64(18), np.float64(0.0)), (10, np.int64(19), np.float64(0.0)), (10, np.int64(20), np.float64(0.0)), (10, np.int64(21), np.float64(0.0)), (11, np.int64(12), np.float64(0.0)), (11, np.int64(13), np.float64(0.0)), (11, np.int64(14), np.float64(0.0)), (11, np.int64(15), np.float64(0.0)), (11, np.int64(16), np.float64(0.0)), (11, np.int64(17), np.float64(0.0)), (11, np.int64(18), np.float64(0.0)), (11, np.int64(19), np.float64(0.0)), (11, np.int64(20), np.float64(0.0)), (11, np.int64(21), np.float64(0.0)), (12, np.int64(13), np.float64(0.0)), (12, np.int64(14), np.float64(0.0)), (12, np.int64(15), np.float64(0.0)), (12, np.int64(16), np.float64(0.0)), (12, np.int64(17), np.float64(0.0)), (12, np.int64(18), np.float64(0.0)), (12, np.int64(19), np.float64(0.0)), (12, np.int64(20), np.float64(0.0)), (12, np.int64(21), np.float64(0.0)), (13, np.int64(14), np.float64(0.0)), (13, np.int64(15), np.float64(0.0)), (13, np.int64(16), np.float64(0.0)), (13, np.int64(17), np.float64(0.0)), (13, np.int64(18), np.float64(0.0)), (13, np.int64(19), np.float64(0.0)), (13, np.int64(20), np.float64(0.0)), (13, np.int64(21), np.float64(0.0)), (14, np.int64(15), np.float64(0.0)), (14, np.int64(16), np.float64(0.0)), (14, np.int64(17), np.float64(0.0)), (14, np.int64(18), np.float64(0.0)), (14, np.int64(19), np.float64(0.0)), (14, np.int64(20), np.float64(0.0)), (14, np.int64(21), np.float64(0.0)), (15, np.int64(16), np.float64(0.0)), (15, np.int64(17), np.float64(0.0)), (15, np.int64(18), np.float64(0.0)), (15, np.int64(19), np.float64(0.0)), (15, np.int64(20), np.float64(0.0)), (15, np.int64(21), np.float64(0.0)), (16, np.int64(17), np.float64(0.0)), (16, np.int64(18), np.float64(0.0)), (16, np.int64(19), np.float64(0.0)), (16, np.int64(20), np.float64(0.0)), (16, np.int64(21), np.float64(0.0)), (17, np.int64(18), np.float64(0.0)), (17, np.int64(19), np.float64(0.0)), (17, np.int64(20), np.float64(0.0)), (17, np.int64(21), np.float64(0.0)), (18, np.int64(19), np.float64(0.0)), (18, np.int64(20), np.float64(0.0)), (18, np.int64(21), np.float64(0.0)), (19, np.int64(20), np.float64(0.0)), (19, np.int64(21), np.float64(0.0)), (20, np.int64(21), np.float64(0.0))] During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4 --- 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 commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	singlepoint
UTC Datetime	2024-10-31 22:37 UTC

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

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-tzvpp	56	30	5924	121	0	0	0
wb97x-d/def2-tzvpp/ddx-water	0	0	6131	0	0	0	0

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 121 random_error QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {138800631, 138800632, 138800635, 138800636, 138800637, 138800639, 138800640, 138800641, 138800642, 138800643, 138800644, 138800645, 138800648, 138800649, 138800650, 138800651, 138800652, 138800653, 138800654, 138800655, 138800656, 138800658, 138800659, 138800661, 138800662, 138800664, 138800665, 138800666, 138800667, 138800668, 138800670, 138800671, 138800675, 138800676, 138800678, 138800682, 138800683, 138800684, 138800688, 138800689, 138800691, 138800693, 138800694, 138800695, 138800696, 138800697, 138800699, 138800700, 138800701, 138800702, 138800703, 138800704, 138800705, 138800706, 138800707, 138800708, 138800710, 138800711, 138800712, 138800717, 138800718, 138800720, 138800721, 138800722, 138800723, 138800726, 138800727, 138800729, 138800730, 138800731, 138800733, 138800734, 138800735, 138800736, 138800738, 138800739, 138800740, 138800741, 138800742, 138800743, 138800744, 138800745, 138800746, 138800747, 138800748, 138800750, 138800751, 138800752, 138800754, 138800755, 138800756, 138800757, 138800758, 138800761, 138800764, 138800765, 138800766, 138800767, 138800768, 138800769, 138800775, 138800776, 138800781, 138800782, 138800785, 138800836, 138800855, 138800856, 138800857, 138800859, 138800862, 138800863, 138800864, 138800867, 138800869, 138800870, 138800872, 138800874, 138800875, 138800876, 138800880} ------------------------------------- ```

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 commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	singlepoint
UTC Datetime	2024-11-01 12:05 UTC

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

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-tzvpp	183	30	5628	290	0	0	0
wb97x-d/def2-tzvpp/ddx-water	0	0	6131	0	0	0	0

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 290 random_error QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {138800631, 138800635, 138800636, 138800637, 138800639, 138800640, 138800641, 138800642, 138800643, 138800644, 138800645, 138800648, 138800649, 138800650, 138800651, 138800652, 138800653, 138800654, 138800655, 138800656, 138800658, 138800659, 138800661, 138800662, 138800664, 138800665, 138800666, 138800667, 138800668, 138800670, 138800671, 138800673, 138800674, 138800675, 138800676, 138800678, 138800682, 138800683, 138800684, 138800688, 138800689, 138800691, 138800693, 138800694, 138800695, 138800696, 138800697, 138800699, 138800700, 138800701, 138800702, 138800703, 138800704, 138800705, 138800706, 138800707, 138800708, 138800710, 138800711, 138800712, 138800717, 138800718, 138800720, 138800721, 138800722, 138800723, 138800726, 138800727, 138800728, 138800729, 138800730, 138800731, 138800732, 138800733, 138800734, 138800735, 138800736, 138800738, 138800739, 138800740, 138800741, 138800742, 138800743, 138800744, 138800745, 138800746, 138800747, 138800748, 138800750, 138800751, 138800752, 138800754, 138800755, 138800756, 138800757, 138800758, 138800761, 138800762, 138800765, 138800766, 138800768, 138800769, 138800770, 138800771, 138800775, 138800776, 138800777, 138800779, 138800780, 138800781, 138800782, 138800784, 138800785, 138800786, 138800789, 138800790, 138800791, 138800792, 138800793, 138800794, 138800795, 138800796, 138800797, 138800798, 138800799, 138800800, 138800801, 138800802, 138800803, 138800804, 138800806, 138800807, 138800808, 138800810, 138800811, 138800812, 138800813, 138800814, 138800815, 138800817, 138800818, 138800819, 138800820, 138800821, 138800822, 138800824, 138800825, 138800826, 138800827, 138800828, 138800829, 138800830, 138800831, 138800832, 138800834, 138800835, 138800836, 138800838, 138800840, 138800845, 138800848, 138800851, 138800855, 138800856, 138800857, 138800858, 138800859, 138800860, 138800862, 138800863, 138800864, 138800867, 138800868, 138800869, 138800870, 138800871, 138800872, 138800873, 138800874, 138800875, 138800876, 138800880, 138800883, 138800884, 138800885, 138800887, 138800888, 138800889, 138800890, 138800893, 138800894, 138800895, 138800896, 138800897, 138800898, 138800899, 138800901, 138800903, 138800904, 138800905, 138800906, 138800907, 138800908, 138800909, 138800911, 138800912, 138800915, 138800916, 138800917, 138800919, 138800920, 138800921, 138800922, 138800924, 138800925, 138800927, 138800928, 138800929, 138800930, 138800931, 138800932, 138800934, 138800935, 138800936, 138800939, 138800940, 138800941, 138800942, 138800943, 138800944, 138800945, 138800946, 138800948, 138800949, 138800950, 138800952, 138800954, 138800955, 138800956, 138800957, 138800958, 138800959, 138800960, 138800963, 138800964, 138800965, 138800967, 138800968, 138800969, 138800970, 138800972, 138800973, 138800974, 138800976, 138800978, 138800979, 138800980, 138800981, 138800983, 138800985, 138800987, 138800988, 138800989, 138800990, 138800993, 138800994, 138800995, 138800999, 138801000, 138801001, 138801003, 138801004, 138801006, 138801008, 138801010, 138801011, 138801015, 138801017, 138801018, 138801019, 138801020, 138801022, 138801023, 138801024, 138801025, 138801030, 138801031, 138801033, 138801034, 138801044} ------------------------------------- ```

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 commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	singlepoint
UTC Datetime	2024-11-02 12:04 UTC

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

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-tzvpp	1137	30	4963	1	0	0	0
wb97x-d/def2-tzvpp/ddx-water	0	0	6131	0	0	0	0

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9 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, 02 November 2024 10:31AM Process ID: 25726 Host: sb011.cluster PSIDATADIR: /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4 Memory: 10.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138803198', 'keywords': {'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvpp', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 2.0], [0, 12, 1.0], [0, 13, 1.0], [1, 2, 1.0], [1, 11, 1.0], [2, 3, 1.0], [2, 14, 1.0], [3, 4, 2.0], [3, 5, 1.0], [5, 6, 1.0], [5, 10, 1.0], [5, 15, 1.0], [6, 7, 2.0], [6, 16, 1.0], [7, 8, 1.0], [7, 9, 1.0], [9, 10, 2.0], [9, 17, 1.0], [10, 11, 1.0], [11, 18, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N:3]([H:15])[C:4](=[O:5])[C@:6]2([H:16])[N+:7]([H:17])=[C:8]([I:9])[N+:10]([H:18])=[C:11]2[N:12]1[H:19])([H:13])[H:14]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-5.76275666, 0.82883661, -0.74907854, -3.45326118, 0.26461158, -0.17502289, -2.83360064, -1.45557425, 1.57669467, -0.320657, -2.26589595, 2.241716, 0.18641214, -3.34848445, 4.10165084, 1.53696671, -1.60886565, 0.10406543, 4.19086413, -1.28900683, 0.69596979, 5.09444653, 0.82297432, -0.23667721, 8.6264782, 2.12827241, -0.21803148, 3.03393819, 2.15894137, -1.3363787, 0.91119516, 0.89085162, -0.99069867, -1.46381607, 1.58946142, -1.38751937, -7.25583654, -0.04809769, 0.08928908, -6.22517465, 2.12429476, -2.08892838, -4.21337065, -2.15575182, 2.72994388, 1.32007384, -3.05965474, -1.38049378, 5.24468419, -2.63200029, 1.58749207, 3.26149501, 3.8950155, -2.14160963, -1.87808075, 3.1600721, -2.42238312], 'id': 123754803, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N:3]([H:15])[C:4](=[O:5])[C@:6]2([H:16])[N+:7]([H:17])=[C:8]([I:9])[N+:10]([H:18])=[C:11]2[N:12]1[H:19])([H:13])[H:14]', 'molecular_formula': 'C5H7IN5O', 'molecule_hash': '2e3d54a888d5d73609c6063e832dd7e655ddd4c9'}, 'molecular_charge': 3.0, 'molecular_multiplicity': 1, 'name': 'C5H7IN5O', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'O', 'C', 'N', 'C', 'I', 'N', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on sb011.cluster *** at Sat Nov 2 10:31:35 2024 => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian => Loading Basis Set <= Name: DEF2-TZVPP Role: ORBITAL Keyword: BASIS atoms 1, 3, 7, 10, 12 entry N line 166 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 2, 4, 6, 8, 11 entry C line 133 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 5 entry O line 199 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 9 entry I line 2322 (ECP: line 3601) file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 13-19 entry H line 15 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 10240 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -5.762756660000 0.828836610000 -0.749078540000 14.003074004430 C -3.453261180000 0.264611580000 -0.175022890000 12.000000000000 N -2.833600640000 -1.455574250000 1.576694670000 14.003074004430 C -0.320657000000 -2.265895950000 2.241716000000 12.000000000000 O 0.186412140000 -3.348484450000 4.101650840000 15.994914619570 C 1.536966710000 -1.608865650000 0.104065430000 12.000000000000 N 4.190864130000 -1.289006830000 0.695969790000 14.003074004430 C 5.094446530000 0.822974320000 -0.236677210000 12.000000000000 I 8.626478200000 2.128272410000 -0.218031480000 126.904471900000 N 3.033938190000 2.158941370000 -1.336378700000 14.003074004430 C 0.911195160000 0.890851620000 -0.990698670000 12.000000000000 N -1.463816070000 1.589461420000 -1.387519370000 14.003074004430 H -7.255836540000 -0.048097690000 0.089289080000 1.007825032230 H -6.225174650000 2.124294760000 -2.088928380000 1.007825032230 H -4.213370650000 -2.155751820000 2.729943880000 1.007825032230 H 1.320073840000 -3.059654740000 -1.380493780000 1.007825032230 H 5.244684190000 -2.632000290000 1.587492070000 1.007825032230 H 3.261495010000 3.895015500000 -2.141609630000 1.007825032230 H -1.878080750000 3.160072100000 -2.422383120000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.05795 B = 0.00516 C = 0.00479 [cm^-1] Rotational constants: A = 1737.16548 B = 154.72071 C = 143.71293 [MHz] Nuclear repulsion = 872.473195566610684 Charge = 3 Multiplicity = 1 Electrons = 102 Nalpha = 51 Nbeta = 51 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPP Blend: DEF2-TZVPP Number of shells: 179 Number of basis functions: 489 Number of Cartesian functions: 560 Spherical Harmonics?: true Max angular momentum: 3 Core potential: DEF2-TZVPP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1017829 Total Blocks = 6825 Max Points = 256 Max Functions = 399 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 7, 10, 12 entry N line 258 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 4, 6, 8, 11 entry C line 198 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 5 entry O line 318 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 9 entry I line 4980 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-19 entry H line 18 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 5.343 GiB; user supplied 5.343 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 5470 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 16.5699 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPP AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 363 Number of basis functions: 1181 Number of Cartesian functions: 1452 Spherical Harmonics?: true Max angular momentum: 5 Cached 25.0% of DFT collocation blocks in 1.992 [GiB]. Minimum eigenvalue in the overlap matrix is 6.9301319361E-05. Reciprocal condition number of the overlap matrix is 6.6992465679E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 489 489 ------------------------- Total 489 489 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -839.52462591423023 -8.39525e+02 0.00000e+00 @DF-RKS iter 1: -839.96107390395832 -4.36448e-01 2.21793e-03 ADIIS/DIIS @DF-RKS iter 2: -839.92206718425552 3.90067e-02 2.38342e-03 ADIIS/DIIS @DF-RKS iter 3: -840.35629521393889 -4.34228e-01 6.09005e-04 ADIIS/DIIS @DF-RKS iter 4: -840.38687779199142 -3.05826e-02 1.37451e-04 ADIIS/DIIS @DF-RKS iter 5: -840.38839206412479 -1.51427e-03 5.53674e-05 DIIS @DF-RKS iter 6: -840.38870077965089 -3.08716e-04 1.28597e-05 DIIS @DF-RKS iter 7: -840.38872410592808 -2.33263e-05 5.82482e-06 DIIS @DF-RKS iter 8: -840.38873066090105 -6.55497e-06 2.03603e-06 DIIS @DF-RKS iter 9: -840.38873222411212 -1.56321e-06 1.11976e-06 DIIS @DF-RKS iter 10: -840.38873251876362 -2.94651e-07 2.97048e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 102.0000039606 ; deviation = 3.961e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.720222 2A -15.038976 3A -15.034342 4A -15.000715 5A -14.984307 6A -14.975801 7A -10.961883 8A -10.954288 9A -10.930212 10A -10.897963 11A -10.869995 12A -7.426794 13A -5.449444 14A -5.435449 15A -5.431488 16A -2.484067 17A -2.479595 18A -2.476521 19A -2.464457 20A -2.464264 21A -1.692056 22A -1.655388 23A -1.641847 24A -1.569718 25A -1.532121 26A -1.519812 27A -1.410121 28A -1.312362 29A -1.297500 30A -1.273106 31A -1.249954 32A -1.218439 33A -1.195433 34A -1.154036 35A -1.148115 36A -1.125103 37A -1.101090 38A -1.081121 39A -1.071870 40A -1.055346 41A -1.053129 42A -1.024554 43A -0.987933 44A -0.966998 45A -0.960907 46A -0.947409 47A -0.885943 48A -0.858221 49A -0.840256 50A -0.788940 51A -0.787931 Virtual: 52A -0.519568 53A -0.450938 54A -0.419444 55A -0.393962 56A -0.375283 57A -0.349074 58A -0.324399 59A -0.316444 60A -0.298374 61A -0.285585 62A -0.279965 63A -0.268323 64A -0.262529 65A -0.248743 66A -0.244078 67A -0.229360 68A -0.218627 69A -0.203264 70A -0.197499 71A -0.181427 72A -0.163864 73A -0.158369 74A -0.149185 75A -0.147478 76A -0.135211 77A -0.128911 78A -0.127316 79A -0.121204 80A -0.112432 81A -0.103377 82A -0.099539 83A -0.092798 84A -0.089171 85A -0.082660 86A -0.074163 87A -0.056449 88A -0.055876 89A -0.047233 90A -0.041442 91A -0.031084 92A -0.018720 93A -0.005498 94A 0.004439 95A 0.012881 96A 0.023577 97A 0.026051 98A 0.040635 99A 0.047548 100A 0.053246 101A 0.058339 102A 0.069084 103A 0.081212 104A 0.083588 105A 0.091808 106A 0.096563 107A 0.104817 108A 0.111345 109A 0.121187 110A 0.125429 111A 0.139362 112A 0.151583 113A 0.164651 114A 0.169965 115A 0.177906 116A 0.182569 117A 0.191965 118A 0.199713 119A 0.213248 120A 0.230137 121A 0.245498 122A 0.247060 123A 0.260009 124A 0.269799 125A 0.289704 126A 0.302713 127A 0.308972 128A 0.318130 129A 0.319554 130A 0.325084 131A 0.335412 132A 0.350013 133A 0.370451 134A 0.376886 135A 0.380181 136A 0.385462 137A 0.409390 138A 0.416744 139A 0.441122 140A 0.455651 141A 0.464688 142A 0.477137 143A 0.485252 144A 0.501600 145A 0.510350 146A 0.513144 147A 0.517744 148A 0.520210 149A 0.535111 150A 0.543728 151A 0.563067 152A 0.569951 153A 0.585491 154A 0.598446 155A 0.604545 156A 0.620078 157A 0.628580 158A 0.645747 159A 0.656527 160A 0.671323 161A 0.687520 162A 0.700910 163A 0.720248 164A 0.735830 165A 0.744360 166A 0.750585 167A 0.766401 168A 0.773517 169A 0.789411 170A 0.814814 171A 0.821432 172A 0.827033 173A 0.837093 174A 0.848055 175A 0.859641 176A 0.877724 177A 0.882075 178A 0.901850 179A 0.906846 180A 0.916685 181A 0.937096 182A 0.938055 183A 0.950309 184A 0.954524 185A 0.973461 186A 0.976086 187A 0.987454 188A 0.989918 189A 1.004152 190A 1.013425 191A 1.019510 192A 1.021637 193A 1.035680 194A 1.039851 195A 1.056942 196A 1.063608 197A 1.065983 198A 1.085848 199A 1.095327 200A 1.100257 201A 1.112563 202A 1.133417 203A 1.146246 204A 1.169164 205A 1.175546 206A 1.183204 207A 1.191577 208A 1.217415 209A 1.237138 210A 1.251047 211A 1.258851 212A 1.275664 213A 1.294406 214A 1.301007 215A 1.312337 216A 1.332631 217A 1.348329 218A 1.361652 219A 1.370633 220A 1.400951 221A 1.410735 222A 1.429268 223A 1.445067 224A 1.487823 225A 1.490719 226A 1.497009 227A 1.547774 228A 1.582920 229A 1.610526 230A 1.614160 231A 1.642994 232A 1.689347 233A 1.708683 234A 1.721867 235A 1.738380 236A 1.775952 237A 1.799860 238A 1.820447 239A 1.832609 240A 1.841350 241A 1.853357 242A 1.866013 243A 1.879326 244A 1.882469 245A 1.912225 246A 1.945729 247A 1.953515 248A 1.978783 249A 2.002207 250A 2.015319 251A 2.042416 252A 2.106469 253A 2.126595 254A 2.179362 255A 2.207781 256A 2.234511 257A 2.271109 258A 2.274683 259A 2.282919 260A 2.297974 261A 2.310708 262A 2.324569 263A 2.349706 264A 2.356948 265A 2.375011 266A 2.385042 267A 2.407079 268A 2.419048 269A 2.423738 270A 2.444276 271A 2.465142 272A 2.479141 273A 2.510513 274A 2.519006 275A 2.528216 276A 2.532665 277A 2.556966 278A 2.564841 279A 2.576619 280A 2.586582 281A 2.596956 282A 2.611588 283A 2.630848 284A 2.641137 285A 2.645999 286A 2.663339 287A 2.666428 288A 2.678247 289A 2.684293 290A 2.695573 291A 2.701684 292A 2.710762 293A 2.727488 294A 2.732900 295A 2.744057 296A 2.751530 297A 2.762688 298A 2.772421 299A 2.777787 300A 2.792789 301A 2.797672 302A 2.821505 303A 2.825903 304A 2.838439 305A 2.852638 306A 2.859822 307A 2.867244 308A 2.888156 309A 2.899441 310A 2.912602 311A 2.931395 312A 2.949961 313A 2.953251 314A 2.970852 315A 2.973036 316A 2.985947 317A 3.015184 318A 3.020198 319A 3.030662 320A 3.044492 321A 3.055502 322A 3.068511 323A 3.084763 324A 3.085437 325A 3.101047 326A 3.114856 327A 3.127938 328A 3.132156 329A 3.152949 330A 3.176064 331A 3.201306 332A 3.207402 333A 3.213812 334A 3.224680 335A 3.254493 336A 3.267118 337A 3.291037 338A 3.299766 339A 3.315151 340A 3.327406 341A 3.349891 342A 3.363849 343A 3.375450 344A 3.390743 345A 3.408883 346A 3.426776 347A 3.440557 348A 3.459628 349A 3.470324 350A 3.500473 351A 3.516715 352A 3.534118 353A 3.563469 354A 3.574417 355A 3.584884 356A 3.604733 357A 3.626923 358A 3.647448 359A 3.652661 360A 3.668547 361A 3.685287 362A 3.694033 363A 3.700375 364A 3.709056 365A 3.722461 366A 3.748642 367A 3.763064 368A 3.779182 369A 3.792358 370A 3.794849 371A 3.820451 372A 3.854261 373A 3.863850 374A 3.887613 375A 3.907977 376A 3.945285 377A 3.972406 378A 3.997810 379A 4.007327 380A 4.051890 381A 4.092298 382A 4.098295 383A 4.122344 384A 4.147813 385A 4.158263 386A 4.183021 387A 4.190859 388A 4.203782 389A 4.224036 390A 4.257943 391A 4.261907 392A 4.277480 393A 4.285641 394A 4.308450 395A 4.321085 396A 4.334634 397A 4.354872 398A 4.360844 399A 4.387535 400A 4.398013 401A 4.417737 402A 4.431272 403A 4.447811 404A 4.488388 405A 4.515409 406A 4.524815 407A 4.530686 408A 4.567366 409A 4.582623 410A 4.591786 411A 4.634333 412A 4.664855 413A 4.670630 414A 4.694891 415A 4.722400 416A 4.754319 417A 4.781492 418A 4.792733 419A 4.809986 420A 4.819725 421A 4.850905 422A 4.858077 423A 4.870113 424A 4.889223 425A 4.903055 426A 4.941644 427A 4.968445 428A 4.971747 429A 5.005228 430A 5.050283 431A 5.077107 432A 5.096397 433A 5.115209 434A 5.143744 435A 5.150069 436A 5.170967 437A 5.176769 438A 5.211646 439A 5.225461 440A 5.256392 441A 5.273357 442A 5.284763 443A 5.317258 444A 5.330986 445A 5.357556 446A 5.370035 447A 5.379431 448A 5.406686 449A 5.422567 450A 5.525360 451A 5.571449 452A 5.631552 453A 5.703932 454A 5.777390 455A 5.796288 456A 5.893354 457A 5.911497 458A 5.963260 459A 6.030482 460A 6.075315 461A 6.085078 462A 6.186074 463A 6.202931 464A 6.252605 465A 6.264068 466A 6.308020 467A 6.370394 468A 6.382592 469A 6.455070 470A 6.473130 471A 6.635407 472A 6.765030 473A 6.810228 474A 22.263883 475A 22.693036 476A 22.902233 477A 22.951931 478A 23.019675 479A 32.290379 480A 32.303690 481A 32.494598 482A 32.557835 483A 32.864240 484A 34.301419 485A 34.338959 486A 34.667558 487A 42.559808 488A 43.592890 489A 119.304897 Final Occupation by Irrep: A DOCC [ 51 ] NA [ 51 ] NB [ 51 ] @DF-RKS Final Energy: -840.38873251876362 => Energetics <= Nuclear Repulsion Energy = 872.4731955666106842 One-Electron Energy = -2937.5045063765160194 Two-Electron Energy = 1290.3167262382225999 DFT Exchange-Correlation Energy = -65.6622497969531338 Empirical Dispersion Energy = -0.0118981501277840 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -840.3887325187636179 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the WB97X-D density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -207.5041976 210.1715865 2.6673890 Dipole Y : -27.0601346 29.1534762 2.0933416 Dipole Z : -22.3355608 20.9938408 -1.3417201 Magnitude : 3.6465402 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -2712.3350293 2751.3367860 39.0017567 Quadrupole XY : -430.9082260 440.3800662 9.4718401 Quadrupole XZ : 42.9667983 -43.1636750 -0.1968768 Quadrupole YY : -431.9353157 390.7099714 -41.2253444 Quadrupole YZ : 239.1527665 -248.3013734 -9.1486070 Quadrupole ZZ : -303.0462131 249.8048302 -53.2413829 Traceless XX : -1563.2295099 1620.7195901 57.4900802 Traceless YY : 717.1702037 -739.9072245 -22.7370208 Traceless ZZ : 846.0593063 -880.8123657 -34.7530594 ------------------------------------------------------------------------------------ Mulliken Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 N 3.51745 3.51745 0.00000 -0.03490 2 C 2.82240 2.82240 0.00000 0.35519 3 N 3.54481 3.54481 0.00000 -0.08962 4 C 2.87060 2.87060 0.00000 0.25881 5 O 4.03484 4.03484 0.00000 -0.06968 6 C 2.96384 2.96384 0.00000 0.07233 7 N 3.52625 3.52625 0.00000 -0.05251 8 C 2.96380 2.96380 0.00000 0.07240 9 I 12.17259 12.17259 0.00000 0.65482 10 N 3.50776 3.50776 0.00000 -0.01552 11 C 2.86333 2.86333 0.00000 0.27333 12 N 3.52744 3.52744 0.00000 -0.05488 13 H 0.37375 0.37375 0.00000 0.25251 14 H 0.38177 0.38177 0.00000 0.23646 15 H 0.38421 0.38421 0.00000 0.23157 16 H 0.40148 0.40148 0.00000 0.19704 17 H 0.37132 0.37132 0.00000 0.25736 18 H 0.38164 0.38164 0.00000 0.23672 19 H 0.39071 0.39071 0.00000 0.21857 Total alpha = 51.00000, Total beta = 51.00000, Total charge = 3.00000 Lowdin Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 N 3.24101 3.24101 0.00000 0.51798 2 C 3.07805 3.07805 0.00000 -0.15610 3 N 3.30063 3.30063 0.00000 0.39874 4 C 3.14888 3.14888 0.00000 -0.29776 5 O 3.83574 3.83574 0.00000 0.32852 6 C 3.01183 3.01183 0.00000 -0.02367 7 N 3.28579 3.28579 0.00000 0.42843 8 C 3.21318 3.21318 0.00000 -0.42637 9 I 12.03526 12.03526 0.00000 0.92947 10 N 3.28151 3.28151 0.00000 0.43698 11 C 3.02964 3.02964 0.00000 -0.05928 12 N 3.28311 3.28311 0.00000 0.43378 13 H 0.46685 0.46685 0.00000 0.06629 14 H 0.47206 0.47206 0.00000 0.05588 15 H 0.46701 0.46701 0.00000 0.06597 16 H 0.44536 0.44536 0.00000 0.10927 17 H 0.46734 0.46734 0.00000 0.06531 18 H 0.46827 0.46827 0.00000 0.06347 19 H 0.46846 0.46846 0.00000 0.06308 Total alpha = 51.00000, Total beta = 51.00000, Total charge = 3.00000 ==> Computing MBIS Charges <== Electron Count from Grid (Expected Number): 101.99993 (102.00000) Difference: -0.00007 Traceback (most recent call last): File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3218, in run_scf_property oe.compute() RuntimeError: could not converge MBIS. desired 1e-08 but got 3.052e-08 value for MBIS iterations iterations exceeded. allowed: 500 actual: 500 ids : {138803198} ------------------------------------- ```

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 commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	singlepoint
UTC Datetime	2024-11-03 12:03 UTC

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

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-tzvpp	1999	0	4131	1	0	0	0
wb97x-d/def2-tzvpp/ddx-water	211	0	5920	0	0	0	0

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9 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, 02 November 2024 12:13PM Process ID: 5546 Host: sb013.cluster PSIDATADIR: /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4 Memory: 10.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138803198', 'keywords': {'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvpp', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 2.0], [0, 12, 1.0], [0, 13, 1.0], [1, 2, 1.0], [1, 11, 1.0], [2, 3, 1.0], [2, 14, 1.0], [3, 4, 2.0], [3, 5, 1.0], [5, 6, 1.0], [5, 10, 1.0], [5, 15, 1.0], [6, 7, 2.0], [6, 16, 1.0], [7, 8, 1.0], [7, 9, 1.0], [9, 10, 2.0], [9, 17, 1.0], [10, 11, 1.0], [11, 18, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N:3]([H:15])[C:4](=[O:5])[C@:6]2([H:16])[N+:7]([H:17])=[C:8]([I:9])[N+:10]([H:18])=[C:11]2[N:12]1[H:19])([H:13])[H:14]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-5.76275666, 0.82883661, -0.74907854, -3.45326118, 0.26461158, -0.17502289, -2.83360064, -1.45557425, 1.57669467, -0.320657, -2.26589595, 2.241716, 0.18641214, -3.34848445, 4.10165084, 1.53696671, -1.60886565, 0.10406543, 4.19086413, -1.28900683, 0.69596979, 5.09444653, 0.82297432, -0.23667721, 8.6264782, 2.12827241, -0.21803148, 3.03393819, 2.15894137, -1.3363787, 0.91119516, 0.89085162, -0.99069867, -1.46381607, 1.58946142, -1.38751937, -7.25583654, -0.04809769, 0.08928908, -6.22517465, 2.12429476, -2.08892838, -4.21337065, -2.15575182, 2.72994388, 1.32007384, -3.05965474, -1.38049378, 5.24468419, -2.63200029, 1.58749207, 3.26149501, 3.8950155, -2.14160963, -1.87808075, 3.1600721, -2.42238312], 'id': 123754803, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N:3]([H:15])[C:4](=[O:5])[C@:6]2([H:16])[N+:7]([H:17])=[C:8]([I:9])[N+:10]([H:18])=[C:11]2[N:12]1[H:19])([H:13])[H:14]', 'molecular_formula': 'C5H7IN5O', 'molecule_hash': '2e3d54a888d5d73609c6063e832dd7e655ddd4c9'}, 'molecular_charge': 3.0, 'molecular_multiplicity': 1, 'name': 'C5H7IN5O', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'O', 'C', 'N', 'C', 'I', 'N', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on sb013.cluster *** at Sat Nov 2 12:13:00 2024 => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian => Loading Basis Set <= Name: DEF2-TZVPP Role: ORBITAL Keyword: BASIS atoms 1, 3, 7, 10, 12 entry N line 166 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 2, 4, 6, 8, 11 entry C line 133 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 5 entry O line 199 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 9 entry I line 2322 (ECP: line 3601) file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 13-19 entry H line 15 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 10240 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -5.762756660000 0.828836610000 -0.749078540000 14.003074004430 C -3.453261180000 0.264611580000 -0.175022890000 12.000000000000 N -2.833600640000 -1.455574250000 1.576694670000 14.003074004430 C -0.320657000000 -2.265895950000 2.241716000000 12.000000000000 O 0.186412140000 -3.348484450000 4.101650840000 15.994914619570 C 1.536966710000 -1.608865650000 0.104065430000 12.000000000000 N 4.190864130000 -1.289006830000 0.695969790000 14.003074004430 C 5.094446530000 0.822974320000 -0.236677210000 12.000000000000 I 8.626478200000 2.128272410000 -0.218031480000 126.904471900000 N 3.033938190000 2.158941370000 -1.336378700000 14.003074004430 C 0.911195160000 0.890851620000 -0.990698670000 12.000000000000 N -1.463816070000 1.589461420000 -1.387519370000 14.003074004430 H -7.255836540000 -0.048097690000 0.089289080000 1.007825032230 H -6.225174650000 2.124294760000 -2.088928380000 1.007825032230 H -4.213370650000 -2.155751820000 2.729943880000 1.007825032230 H 1.320073840000 -3.059654740000 -1.380493780000 1.007825032230 H 5.244684190000 -2.632000290000 1.587492070000 1.007825032230 H 3.261495010000 3.895015500000 -2.141609630000 1.007825032230 H -1.878080750000 3.160072100000 -2.422383120000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.05795 B = 0.00516 C = 0.00479 [cm^-1] Rotational constants: A = 1737.16548 B = 154.72071 C = 143.71293 [MHz] Nuclear repulsion = 872.473195566610684 Charge = 3 Multiplicity = 1 Electrons = 102 Nalpha = 51 Nbeta = 51 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPP Blend: DEF2-TZVPP Number of shells: 179 Number of basis functions: 489 Number of Cartesian functions: 560 Spherical Harmonics?: true Max angular momentum: 3 Core potential: DEF2-TZVPP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1017829 Total Blocks = 6825 Max Points = 256 Max Functions = 399 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 7, 10, 12 entry N line 258 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 4, 6, 8, 11 entry C line 198 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 5 entry O line 318 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 9 entry I line 4980 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-19 entry H line 18 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 5.343 GiB; user supplied 5.343 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 5470 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 16.5699 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPP AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 363 Number of basis functions: 1181 Number of Cartesian functions: 1452 Spherical Harmonics?: true Max angular momentum: 5 Cached 25.0% of DFT collocation blocks in 1.992 [GiB]. Minimum eigenvalue in the overlap matrix is 6.9301319361E-05. Reciprocal condition number of the overlap matrix is 6.6992465679E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 489 489 ------------------------- Total 489 489 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -839.52462591218682 -8.39525e+02 0.00000e+00 @DF-RKS iter 1: -839.96107390422947 -4.36448e-01 2.21793e-03 DIIS/ADIIS @DF-RKS iter 2: -839.92206718493708 3.90067e-02 2.38342e-03 DIIS/ADIIS @DF-RKS iter 3: -840.35629521394185 -4.34228e-01 6.09005e-04 DIIS/ADIIS @DF-RKS iter 4: -840.38687779199267 -3.05826e-02 1.37451e-04 DIIS/ADIIS @DF-RKS iter 5: -840.38839206412513 -1.51427e-03 5.53674e-05 DIIS @DF-RKS iter 6: -840.38870077965112 -3.08716e-04 1.28597e-05 DIIS @DF-RKS iter 7: -840.38872410592637 -2.33263e-05 5.82482e-06 DIIS @DF-RKS iter 8: -840.38873066090082 -6.55497e-06 2.03603e-06 DIIS @DF-RKS iter 9: -840.38873222411269 -1.56321e-06 1.11976e-06 DIIS @DF-RKS iter 10: -840.38873251876373 -2.94651e-07 2.97048e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 102.0000039606 ; deviation = 3.961e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.720222 2A -15.038976 3A -15.034342 4A -15.000715 5A -14.984307 6A -14.975801 7A -10.961883 8A -10.954288 9A -10.930212 10A -10.897963 11A -10.869995 12A -7.426794 13A -5.449444 14A -5.435449 15A -5.431488 16A -2.484067 17A -2.479595 18A -2.476521 19A -2.464457 20A -2.464264 21A -1.692056 22A -1.655388 23A -1.641847 24A -1.569718 25A -1.532121 26A -1.519812 27A -1.410121 28A -1.312362 29A -1.297500 30A -1.273106 31A -1.249954 32A -1.218439 33A -1.195433 34A -1.154036 35A -1.148115 36A -1.125103 37A -1.101090 38A -1.081121 39A -1.071870 40A -1.055346 41A -1.053129 42A -1.024554 43A -0.987933 44A -0.966998 45A -0.960907 46A -0.947409 47A -0.885943 48A -0.858221 49A -0.840256 50A -0.788940 51A -0.787931 Virtual: 52A -0.519568 53A -0.450938 54A -0.419444 55A -0.393962 56A -0.375283 57A -0.349074 58A -0.324399 59A -0.316444 60A -0.298374 61A -0.285585 62A -0.279965 63A -0.268323 64A -0.262529 65A -0.248743 66A -0.244078 67A -0.229360 68A -0.218627 69A -0.203264 70A -0.197499 71A -0.181427 72A -0.163864 73A -0.158369 74A -0.149185 75A -0.147478 76A -0.135211 77A -0.128911 78A -0.127316 79A -0.121204 80A -0.112432 81A -0.103377 82A -0.099539 83A -0.092798 84A -0.089171 85A -0.082660 86A -0.074163 87A -0.056449 88A -0.055876 89A -0.047233 90A -0.041442 91A -0.031084 92A -0.018720 93A -0.005498 94A 0.004439 95A 0.012881 96A 0.023577 97A 0.026051 98A 0.040635 99A 0.047548 100A 0.053246 101A 0.058339 102A 0.069084 103A 0.081212 104A 0.083588 105A 0.091808 106A 0.096563 107A 0.104817 108A 0.111345 109A 0.121187 110A 0.125429 111A 0.139362 112A 0.151583 113A 0.164651 114A 0.169965 115A 0.177906 116A 0.182569 117A 0.191965 118A 0.199713 119A 0.213248 120A 0.230137 121A 0.245498 122A 0.247060 123A 0.260009 124A 0.269799 125A 0.289704 126A 0.302713 127A 0.308972 128A 0.318130 129A 0.319554 130A 0.325084 131A 0.335412 132A 0.350013 133A 0.370451 134A 0.376886 135A 0.380181 136A 0.385462 137A 0.409390 138A 0.416744 139A 0.441122 140A 0.455651 141A 0.464688 142A 0.477137 143A 0.485252 144A 0.501600 145A 0.510350 146A 0.513144 147A 0.517744 148A 0.520210 149A 0.535111 150A 0.543728 151A 0.563067 152A 0.569951 153A 0.585491 154A 0.598446 155A 0.604545 156A 0.620078 157A 0.628580 158A 0.645747 159A 0.656527 160A 0.671323 161A 0.687520 162A 0.700910 163A 0.720248 164A 0.735830 165A 0.744360 166A 0.750585 167A 0.766401 168A 0.773517 169A 0.789411 170A 0.814814 171A 0.821432 172A 0.827033 173A 0.837093 174A 0.848055 175A 0.859641 176A 0.877724 177A 0.882075 178A 0.901850 179A 0.906846 180A 0.916685 181A 0.937096 182A 0.938055 183A 0.950309 184A 0.954524 185A 0.973461 186A 0.976086 187A 0.987454 188A 0.989918 189A 1.004152 190A 1.013425 191A 1.019510 192A 1.021637 193A 1.035680 194A 1.039851 195A 1.056942 196A 1.063608 197A 1.065983 198A 1.085848 199A 1.095327 200A 1.100257 201A 1.112563 202A 1.133417 203A 1.146246 204A 1.169164 205A 1.175546 206A 1.183204 207A 1.191577 208A 1.217415 209A 1.237138 210A 1.251047 211A 1.258851 212A 1.275664 213A 1.294406 214A 1.301007 215A 1.312337 216A 1.332631 217A 1.348329 218A 1.361652 219A 1.370633 220A 1.400951 221A 1.410735 222A 1.429268 223A 1.445067 224A 1.487823 225A 1.490719 226A 1.497009 227A 1.547774 228A 1.582920 229A 1.610526 230A 1.614160 231A 1.642994 232A 1.689347 233A 1.708683 234A 1.721867 235A 1.738380 236A 1.775952 237A 1.799860 238A 1.820447 239A 1.832609 240A 1.841350 241A 1.853357 242A 1.866013 243A 1.879326 244A 1.882469 245A 1.912225 246A 1.945729 247A 1.953515 248A 1.978783 249A 2.002207 250A 2.015319 251A 2.042416 252A 2.106469 253A 2.126595 254A 2.179362 255A 2.207781 256A 2.234511 257A 2.271109 258A 2.274683 259A 2.282919 260A 2.297974 261A 2.310708 262A 2.324569 263A 2.349706 264A 2.356948 265A 2.375011 266A 2.385042 267A 2.407079 268A 2.419048 269A 2.423738 270A 2.444276 271A 2.465142 272A 2.479141 273A 2.510513 274A 2.519006 275A 2.528216 276A 2.532665 277A 2.556966 278A 2.564841 279A 2.576619 280A 2.586582 281A 2.596956 282A 2.611588 283A 2.630848 284A 2.641137 285A 2.645999 286A 2.663339 287A 2.666428 288A 2.678247 289A 2.684293 290A 2.695573 291A 2.701684 292A 2.710762 293A 2.727488 294A 2.732900 295A 2.744057 296A 2.751530 297A 2.762688 298A 2.772421 299A 2.777787 300A 2.792789 301A 2.797672 302A 2.821505 303A 2.825903 304A 2.838439 305A 2.852638 306A 2.859822 307A 2.867244 308A 2.888156 309A 2.899441 310A 2.912602 311A 2.931395 312A 2.949961 313A 2.953251 314A 2.970852 315A 2.973036 316A 2.985947 317A 3.015184 318A 3.020198 319A 3.030662 320A 3.044492 321A 3.055502 322A 3.068511 323A 3.084763 324A 3.085437 325A 3.101047 326A 3.114856 327A 3.127938 328A 3.132156 329A 3.152949 330A 3.176064 331A 3.201306 332A 3.207402 333A 3.213812 334A 3.224680 335A 3.254493 336A 3.267118 337A 3.291037 338A 3.299766 339A 3.315151 340A 3.327406 341A 3.349891 342A 3.363849 343A 3.375450 344A 3.390743 345A 3.408883 346A 3.426776 347A 3.440557 348A 3.459628 349A 3.470324 350A 3.500473 351A 3.516715 352A 3.534118 353A 3.563469 354A 3.574417 355A 3.584884 356A 3.604733 357A 3.626923 358A 3.647448 359A 3.652661 360A 3.668547 361A 3.685287 362A 3.694033 363A 3.700375 364A 3.709056 365A 3.722461 366A 3.748642 367A 3.763064 368A 3.779182 369A 3.792358 370A 3.794849 371A 3.820451 372A 3.854261 373A 3.863850 374A 3.887613 375A 3.907977 376A 3.945285 377A 3.972406 378A 3.997810 379A 4.007327 380A 4.051890 381A 4.092298 382A 4.098295 383A 4.122344 384A 4.147813 385A 4.158263 386A 4.183021 387A 4.190859 388A 4.203782 389A 4.224036 390A 4.257943 391A 4.261907 392A 4.277480 393A 4.285641 394A 4.308450 395A 4.321085 396A 4.334634 397A 4.354872 398A 4.360844 399A 4.387535 400A 4.398013 401A 4.417737 402A 4.431272 403A 4.447811 404A 4.488388 405A 4.515409 406A 4.524815 407A 4.530686 408A 4.567366 409A 4.582623 410A 4.591786 411A 4.634333 412A 4.664855 413A 4.670630 414A 4.694891 415A 4.722400 416A 4.754319 417A 4.781492 418A 4.792733 419A 4.809986 420A 4.819725 421A 4.850905 422A 4.858077 423A 4.870113 424A 4.889223 425A 4.903055 426A 4.941644 427A 4.968445 428A 4.971747 429A 5.005228 430A 5.050283 431A 5.077107 432A 5.096397 433A 5.115209 434A 5.143744 435A 5.150069 436A 5.170967 437A 5.176769 438A 5.211646 439A 5.225461 440A 5.256392 441A 5.273357 442A 5.284763 443A 5.317258 444A 5.330986 445A 5.357556 446A 5.370035 447A 5.379431 448A 5.406686 449A 5.422567 450A 5.525360 451A 5.571449 452A 5.631552 453A 5.703932 454A 5.777390 455A 5.796288 456A 5.893354 457A 5.911497 458A 5.963260 459A 6.030482 460A 6.075315 461A 6.085078 462A 6.186074 463A 6.202931 464A 6.252605 465A 6.264068 466A 6.308020 467A 6.370394 468A 6.382592 469A 6.455070 470A 6.473130 471A 6.635407 472A 6.765030 473A 6.810228 474A 22.263883 475A 22.693036 476A 22.902233 477A 22.951931 478A 23.019675 479A 32.290379 480A 32.303690 481A 32.494598 482A 32.557835 483A 32.864240 484A 34.301419 485A 34.338959 486A 34.667558 487A 42.559808 488A 43.592890 489A 119.304897 Final Occupation by Irrep: A DOCC [ 51 ] NA [ 51 ] NB [ 51 ] @DF-RKS Final Energy: -840.38873251876373 => Energetics <= Nuclear Repulsion Energy = 872.4731955666106842 One-Electron Energy = -2937.5045063765132909 Two-Electron Energy = 1290.3167262382196441 DFT Exchange-Correlation Energy = -65.6622497969529917 Empirical Dispersion Energy = -0.0118981501277840 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -840.3887325187637316 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the WB97X-D density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -207.5041976 210.1715865 2.6673890 Dipole Y : -27.0601346 29.1534762 2.0933416 Dipole Z : -22.3355608 20.9938408 -1.3417201 Magnitude : 3.6465402 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -2712.3350293 2751.3367860 39.0017567 Quadrupole XY : -430.9082260 440.3800662 9.4718401 Quadrupole XZ : 42.9667983 -43.1636750 -0.1968768 Quadrupole YY : -431.9353157 390.7099714 -41.2253444 Quadrupole YZ : 239.1527665 -248.3013734 -9.1486070 Quadrupole ZZ : -303.0462131 249.8048302 -53.2413829 Traceless XX : -1563.2295099 1620.7195901 57.4900802 Traceless YY : 717.1702037 -739.9072245 -22.7370208 Traceless ZZ : 846.0593063 -880.8123657 -34.7530594 ------------------------------------------------------------------------------------ Mulliken Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 N 3.51745 3.51745 0.00000 -0.03490 2 C 2.82240 2.82240 0.00000 0.35519 3 N 3.54481 3.54481 0.00000 -0.08962 4 C 2.87060 2.87060 0.00000 0.25881 5 O 4.03484 4.03484 0.00000 -0.06968 6 C 2.96384 2.96384 0.00000 0.07233 7 N 3.52625 3.52625 0.00000 -0.05251 8 C 2.96380 2.96380 0.00000 0.07240 9 I 12.17259 12.17259 0.00000 0.65482 10 N 3.50776 3.50776 0.00000 -0.01552 11 C 2.86333 2.86333 0.00000 0.27333 12 N 3.52744 3.52744 0.00000 -0.05488 13 H 0.37375 0.37375 0.00000 0.25251 14 H 0.38177 0.38177 0.00000 0.23646 15 H 0.38421 0.38421 0.00000 0.23157 16 H 0.40148 0.40148 0.00000 0.19704 17 H 0.37132 0.37132 0.00000 0.25736 18 H 0.38164 0.38164 0.00000 0.23672 19 H 0.39071 0.39071 0.00000 0.21857 Total alpha = 51.00000, Total beta = 51.00000, Total charge = 3.00000 Lowdin Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 N 3.24101 3.24101 0.00000 0.51798 2 C 3.07805 3.07805 0.00000 -0.15610 3 N 3.30063 3.30063 0.00000 0.39874 4 C 3.14888 3.14888 0.00000 -0.29776 5 O 3.83574 3.83574 0.00000 0.32852 6 C 3.01183 3.01183 0.00000 -0.02367 7 N 3.28579 3.28579 0.00000 0.42843 8 C 3.21318 3.21318 0.00000 -0.42637 9 I 12.03526 12.03526 0.00000 0.92947 10 N 3.28151 3.28151 0.00000 0.43698 11 C 3.02964 3.02964 0.00000 -0.05928 12 N 3.28311 3.28311 0.00000 0.43378 13 H 0.46685 0.46685 0.00000 0.06629 14 H 0.47206 0.47206 0.00000 0.05588 15 H 0.46701 0.46701 0.00000 0.06597 16 H 0.44536 0.44536 0.00000 0.10927 17 H 0.46734 0.46734 0.00000 0.06531 18 H 0.46827 0.46827 0.00000 0.06347 19 H 0.46846 0.46846 0.00000 0.06308 Total alpha = 51.00000, Total beta = 51.00000, Total charge = 3.00000 ==> Computing MBIS Charges <== Electron Count from Grid (Expected Number): 101.99993 (102.00000) Difference: -0.00007 Traceback (most recent call last): File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3218, in run_scf_property oe.compute() RuntimeError: could not converge MBIS. desired 1e-08 but got 3.052e-08 value for MBIS iterations iterations exceeded. allowed: 500 actual: 500 ids : {138803198} ------------------------------------- ```

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 commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	singlepoint
UTC Datetime	2024-11-04 12:04 UTC

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

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-tzvpp	1999	0	4131	1	0	0	0
wb97x-d/def2-tzvpp/ddx-water	312	30	5789	0	0	0	0

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9 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, 04 November 2024 09:01AM Process ID: 24888 Host: sb055.cluster PSIDATADIR: /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4 Memory: 10.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138803198', 'keywords': {'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvpp', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 2.0], [0, 12, 1.0], [0, 13, 1.0], [1, 2, 1.0], [1, 11, 1.0], [2, 3, 1.0], [2, 14, 1.0], [3, 4, 2.0], [3, 5, 1.0], [5, 6, 1.0], [5, 10, 1.0], [5, 15, 1.0], [6, 7, 2.0], [6, 16, 1.0], [7, 8, 1.0], [7, 9, 1.0], [9, 10, 2.0], [9, 17, 1.0], [10, 11, 1.0], [11, 18, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N:3]([H:15])[C:4](=[O:5])[C@:6]2([H:16])[N+:7]([H:17])=[C:8]([I:9])[N+:10]([H:18])=[C:11]2[N:12]1[H:19])([H:13])[H:14]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-5.76275666, 0.82883661, -0.74907854, -3.45326118, 0.26461158, -0.17502289, -2.83360064, -1.45557425, 1.57669467, -0.320657, -2.26589595, 2.241716, 0.18641214, -3.34848445, 4.10165084, 1.53696671, -1.60886565, 0.10406543, 4.19086413, -1.28900683, 0.69596979, 5.09444653, 0.82297432, -0.23667721, 8.6264782, 2.12827241, -0.21803148, 3.03393819, 2.15894137, -1.3363787, 0.91119516, 0.89085162, -0.99069867, -1.46381607, 1.58946142, -1.38751937, -7.25583654, -0.04809769, 0.08928908, -6.22517465, 2.12429476, -2.08892838, -4.21337065, -2.15575182, 2.72994388, 1.32007384, -3.05965474, -1.38049378, 5.24468419, -2.63200029, 1.58749207, 3.26149501, 3.8950155, -2.14160963, -1.87808075, 3.1600721, -2.42238312], 'id': 123754803, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N:3]([H:15])[C:4](=[O:5])[C@:6]2([H:16])[N+:7]([H:17])=[C:8]([I:9])[N+:10]([H:18])=[C:11]2[N:12]1[H:19])([H:13])[H:14]', 'molecular_formula': 'C5H7IN5O', 'molecule_hash': '2e3d54a888d5d73609c6063e832dd7e655ddd4c9'}, 'molecular_charge': 3.0, 'molecular_multiplicity': 1, 'name': 'C5H7IN5O', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'O', 'C', 'N', 'C', 'I', 'N', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on sb055.cluster *** at Mon Nov 4 09:01:44 2024 => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian => Loading Basis Set <= Name: DEF2-TZVPP Role: ORBITAL Keyword: BASIS atoms 1, 3, 7, 10, 12 entry N line 166 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 2, 4, 6, 8, 11 entry C line 133 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 5 entry O line 199 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 9 entry I line 2322 (ECP: line 3601) file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 13-19 entry H line 15 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 10240 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -5.762756660000 0.828836610000 -0.749078540000 14.003074004430 C -3.453261180000 0.264611580000 -0.175022890000 12.000000000000 N -2.833600640000 -1.455574250000 1.576694670000 14.003074004430 C -0.320657000000 -2.265895950000 2.241716000000 12.000000000000 O 0.186412140000 -3.348484450000 4.101650840000 15.994914619570 C 1.536966710000 -1.608865650000 0.104065430000 12.000000000000 N 4.190864130000 -1.289006830000 0.695969790000 14.003074004430 C 5.094446530000 0.822974320000 -0.236677210000 12.000000000000 I 8.626478200000 2.128272410000 -0.218031480000 126.904471900000 N 3.033938190000 2.158941370000 -1.336378700000 14.003074004430 C 0.911195160000 0.890851620000 -0.990698670000 12.000000000000 N -1.463816070000 1.589461420000 -1.387519370000 14.003074004430 H -7.255836540000 -0.048097690000 0.089289080000 1.007825032230 H -6.225174650000 2.124294760000 -2.088928380000 1.007825032230 H -4.213370650000 -2.155751820000 2.729943880000 1.007825032230 H 1.320073840000 -3.059654740000 -1.380493780000 1.007825032230 H 5.244684190000 -2.632000290000 1.587492070000 1.007825032230 H 3.261495010000 3.895015500000 -2.141609630000 1.007825032230 H -1.878080750000 3.160072100000 -2.422383120000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.05795 B = 0.00516 C = 0.00479 [cm^-1] Rotational constants: A = 1737.16548 B = 154.72071 C = 143.71293 [MHz] Nuclear repulsion = 872.473195566610684 Charge = 3 Multiplicity = 1 Electrons = 102 Nalpha = 51 Nbeta = 51 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPP Blend: DEF2-TZVPP Number of shells: 179 Number of basis functions: 489 Number of Cartesian functions: 560 Spherical Harmonics?: true Max angular momentum: 3 Core potential: DEF2-TZVPP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1017829 Total Blocks = 6825 Max Points = 256 Max Functions = 399 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 7, 10, 12 entry N line 258 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 4, 6, 8, 11 entry C line 198 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 5 entry O line 318 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 9 entry I line 4980 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-19 entry H line 18 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 5.343 GiB; user supplied 5.343 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 5470 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 16.5699 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPP AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 363 Number of basis functions: 1181 Number of Cartesian functions: 1452 Spherical Harmonics?: true Max angular momentum: 5 Cached 25.0% of DFT collocation blocks in 1.992 [GiB]. Minimum eigenvalue in the overlap matrix is 6.9301319361E-05. Reciprocal condition number of the overlap matrix is 6.6992465679E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 489 489 ------------------------- Total 489 489 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -839.52462591196002 -8.39525e+02 0.00000e+00 @DF-RKS iter 1: -839.96107390425766 -4.36448e-01 2.21793e-03 ADIIS/DIIS @DF-RKS iter 2: -839.92206718501257 3.90067e-02 2.38342e-03 ADIIS/DIIS @DF-RKS iter 3: -840.35629521394083 -4.34228e-01 6.09005e-04 ADIIS/DIIS @DF-RKS iter 4: -840.38687779199165 -3.05826e-02 1.37451e-04 ADIIS/DIIS @DF-RKS iter 5: -840.38839206412808 -1.51427e-03 5.53674e-05 DIIS @DF-RKS iter 6: -840.38870077965123 -3.08716e-04 1.28597e-05 DIIS @DF-RKS iter 7: -840.38872410592739 -2.33263e-05 5.82482e-06 DIIS @DF-RKS iter 8: -840.38873066089911 -6.55497e-06 2.03603e-06 DIIS @DF-RKS iter 9: -840.38873222411121 -1.56321e-06 1.11976e-06 DIIS @DF-RKS iter 10: -840.38873251876430 -2.94653e-07 2.97048e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 102.0000039606 ; deviation = 3.961e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.720222 2A -15.038976 3A -15.034342 4A -15.000715 5A -14.984307 6A -14.975801 7A -10.961883 8A -10.954288 9A -10.930212 10A -10.897963 11A -10.869995 12A -7.426794 13A -5.449444 14A -5.435449 15A -5.431488 16A -2.484067 17A -2.479595 18A -2.476521 19A -2.464457 20A -2.464264 21A -1.692056 22A -1.655388 23A -1.641847 24A -1.569718 25A -1.532121 26A -1.519812 27A -1.410121 28A -1.312362 29A -1.297500 30A -1.273106 31A -1.249954 32A -1.218439 33A -1.195433 34A -1.154036 35A -1.148115 36A -1.125103 37A -1.101090 38A -1.081121 39A -1.071870 40A -1.055346 41A -1.053129 42A -1.024554 43A -0.987933 44A -0.966998 45A -0.960907 46A -0.947409 47A -0.885943 48A -0.858221 49A -0.840256 50A -0.788940 51A -0.787931 Virtual: 52A -0.519568 53A -0.450938 54A -0.419444 55A -0.393962 56A -0.375283 57A -0.349074 58A -0.324399 59A -0.316444 60A -0.298374 61A -0.285585 62A -0.279965 63A -0.268323 64A -0.262529 65A -0.248743 66A -0.244078 67A -0.229360 68A -0.218627 69A -0.203264 70A -0.197499 71A -0.181427 72A -0.163864 73A -0.158369 74A -0.149185 75A -0.147478 76A -0.135211 77A -0.128911 78A -0.127316 79A -0.121204 80A -0.112432 81A -0.103377 82A -0.099539 83A -0.092798 84A -0.089171 85A -0.082660 86A -0.074163 87A -0.056449 88A -0.055876 89A -0.047233 90A -0.041442 91A -0.031084 92A -0.018720 93A -0.005498 94A 0.004439 95A 0.012881 96A 0.023577 97A 0.026051 98A 0.040635 99A 0.047548 100A 0.053246 101A 0.058339 102A 0.069084 103A 0.081212 104A 0.083588 105A 0.091808 106A 0.096563 107A 0.104817 108A 0.111345 109A 0.121187 110A 0.125429 111A 0.139362 112A 0.151583 113A 0.164651 114A 0.169965 115A 0.177906 116A 0.182569 117A 0.191965 118A 0.199713 119A 0.213248 120A 0.230137 121A 0.245498 122A 0.247060 123A 0.260009 124A 0.269799 125A 0.289704 126A 0.302713 127A 0.308972 128A 0.318130 129A 0.319554 130A 0.325084 131A 0.335412 132A 0.350013 133A 0.370451 134A 0.376886 135A 0.380181 136A 0.385462 137A 0.409390 138A 0.416744 139A 0.441122 140A 0.455651 141A 0.464688 142A 0.477137 143A 0.485252 144A 0.501600 145A 0.510350 146A 0.513144 147A 0.517744 148A 0.520210 149A 0.535111 150A 0.543728 151A 0.563067 152A 0.569951 153A 0.585491 154A 0.598446 155A 0.604545 156A 0.620078 157A 0.628580 158A 0.645747 159A 0.656527 160A 0.671323 161A 0.687520 162A 0.700910 163A 0.720248 164A 0.735830 165A 0.744360 166A 0.750585 167A 0.766401 168A 0.773517 169A 0.789411 170A 0.814814 171A 0.821432 172A 0.827033 173A 0.837093 174A 0.848055 175A 0.859641 176A 0.877724 177A 0.882075 178A 0.901850 179A 0.906846 180A 0.916685 181A 0.937096 182A 0.938055 183A 0.950309 184A 0.954524 185A 0.973461 186A 0.976086 187A 0.987454 188A 0.989918 189A 1.004152 190A 1.013425 191A 1.019510 192A 1.021637 193A 1.035680 194A 1.039851 195A 1.056942 196A 1.063608 197A 1.065983 198A 1.085848 199A 1.095327 200A 1.100257 201A 1.112563 202A 1.133417 203A 1.146246 204A 1.169164 205A 1.175546 206A 1.183204 207A 1.191577 208A 1.217415 209A 1.237138 210A 1.251047 211A 1.258851 212A 1.275664 213A 1.294406 214A 1.301007 215A 1.312337 216A 1.332631 217A 1.348329 218A 1.361652 219A 1.370633 220A 1.400951 221A 1.410735 222A 1.429268 223A 1.445067 224A 1.487823 225A 1.490719 226A 1.497009 227A 1.547774 228A 1.582920 229A 1.610526 230A 1.614160 231A 1.642994 232A 1.689347 233A 1.708683 234A 1.721867 235A 1.738380 236A 1.775952 237A 1.799860 238A 1.820447 239A 1.832609 240A 1.841350 241A 1.853357 242A 1.866013 243A 1.879326 244A 1.882469 245A 1.912225 246A 1.945729 247A 1.953515 248A 1.978783 249A 2.002207 250A 2.015319 251A 2.042416 252A 2.106469 253A 2.126595 254A 2.179362 255A 2.207781 256A 2.234511 257A 2.271109 258A 2.274683 259A 2.282919 260A 2.297974 261A 2.310708 262A 2.324569 263A 2.349706 264A 2.356948 265A 2.375011 266A 2.385042 267A 2.407079 268A 2.419048 269A 2.423738 270A 2.444276 271A 2.465142 272A 2.479141 273A 2.510513 274A 2.519006 275A 2.528216 276A 2.532665 277A 2.556966 278A 2.564841 279A 2.576619 280A 2.586582 281A 2.596956 282A 2.611588 283A 2.630848 284A 2.641137 285A 2.645999 286A 2.663339 287A 2.666428 288A 2.678247 289A 2.684293 290A 2.695573 291A 2.701684 292A 2.710762 293A 2.727488 294A 2.732900 295A 2.744057 296A 2.751530 297A 2.762688 298A 2.772421 299A 2.777787 300A 2.792789 301A 2.797672 302A 2.821505 303A 2.825903 304A 2.838439 305A 2.852638 306A 2.859822 307A 2.867244 308A 2.888156 309A 2.899441 310A 2.912602 311A 2.931395 312A 2.949961 313A 2.953251 314A 2.970852 315A 2.973036 316A 2.985947 317A 3.015184 318A 3.020198 319A 3.030662 320A 3.044492 321A 3.055502 322A 3.068511 323A 3.084763 324A 3.085437 325A 3.101047 326A 3.114856 327A 3.127938 328A 3.132156 329A 3.152949 330A 3.176064 331A 3.201306 332A 3.207402 333A 3.213812 334A 3.224680 335A 3.254493 336A 3.267118 337A 3.291037 338A 3.299766 339A 3.315151 340A 3.327406 341A 3.349891 342A 3.363849 343A 3.375450 344A 3.390743 345A 3.408883 346A 3.426776 347A 3.440557 348A 3.459628 349A 3.470324 350A 3.500473 351A 3.516715 352A 3.534118 353A 3.563469 354A 3.574417 355A 3.584884 356A 3.604733 357A 3.626923 358A 3.647448 359A 3.652661 360A 3.668547 361A 3.685287 362A 3.694033 363A 3.700375 364A 3.709056 365A 3.722461 366A 3.748642 367A 3.763064 368A 3.779182 369A 3.792358 370A 3.794849 371A 3.820451 372A 3.854261 373A 3.863850 374A 3.887613 375A 3.907977 376A 3.945285 377A 3.972406 378A 3.997810 379A 4.007327 380A 4.051890 381A 4.092298 382A 4.098295 383A 4.122344 384A 4.147813 385A 4.158263 386A 4.183021 387A 4.190859 388A 4.203782 389A 4.224036 390A 4.257943 391A 4.261907 392A 4.277480 393A 4.285641 394A 4.308450 395A 4.321085 396A 4.334634 397A 4.354872 398A 4.360844 399A 4.387535 400A 4.398013 401A 4.417737 402A 4.431272 403A 4.447811 404A 4.488388 405A 4.515409 406A 4.524815 407A 4.530686 408A 4.567366 409A 4.582623 410A 4.591786 411A 4.634333 412A 4.664855 413A 4.670630 414A 4.694891 415A 4.722400 416A 4.754319 417A 4.781492 418A 4.792733 419A 4.809986 420A 4.819725 421A 4.850905 422A 4.858077 423A 4.870113 424A 4.889223 425A 4.903055 426A 4.941644 427A 4.968445 428A 4.971747 429A 5.005228 430A 5.050283 431A 5.077107 432A 5.096397 433A 5.115209 434A 5.143744 435A 5.150069 436A 5.170967 437A 5.176769 438A 5.211646 439A 5.225461 440A 5.256392 441A 5.273357 442A 5.284763 443A 5.317258 444A 5.330986 445A 5.357556 446A 5.370035 447A 5.379431 448A 5.406686 449A 5.422567 450A 5.525360 451A 5.571449 452A 5.631552 453A 5.703932 454A 5.777390 455A 5.796288 456A 5.893354 457A 5.911497 458A 5.963260 459A 6.030482 460A 6.075315 461A 6.085078 462A 6.186074 463A 6.202931 464A 6.252605 465A 6.264068 466A 6.308020 467A 6.370394 468A 6.382592 469A 6.455070 470A 6.473130 471A 6.635407 472A 6.765030 473A 6.810228 474A 22.263883 475A 22.693036 476A 22.902233 477A 22.951931 478A 23.019675 479A 32.290379 480A 32.303690 481A 32.494598 482A 32.557835 483A 32.864240 484A 34.301419 485A 34.338959 486A 34.667558 487A 42.559808 488A 43.592890 489A 119.304897 Final Occupation by Irrep: A DOCC [ 51 ] NA [ 51 ] NB [ 51 ] @DF-RKS Final Energy: -840.38873251876430 => Energetics <= Nuclear Repulsion Energy = 872.4731955666106842 One-Electron Energy = -2937.5045063765151099 Two-Electron Energy = 1290.3167262382210083 DFT Exchange-Correlation Energy = -65.6622497969530770 Empirical Dispersion Energy = -0.0118981501277840 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -840.3887325187643000 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the WB97X-D density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -207.5041976 210.1715865 2.6673890 Dipole Y : -27.0601346 29.1534762 2.0933416 Dipole Z : -22.3355608 20.9938408 -1.3417201 Magnitude : 3.6465402 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -2712.3350293 2751.3367860 39.0017567 Quadrupole XY : -430.9082260 440.3800662 9.4718401 Quadrupole XZ : 42.9667983 -43.1636750 -0.1968768 Quadrupole YY : -431.9353157 390.7099714 -41.2253444 Quadrupole YZ : 239.1527665 -248.3013734 -9.1486070 Quadrupole ZZ : -303.0462131 249.8048302 -53.2413829 Traceless XX : -1563.2295099 1620.7195901 57.4900802 Traceless YY : 717.1702037 -739.9072245 -22.7370208 Traceless ZZ : 846.0593063 -880.8123657 -34.7530594 ------------------------------------------------------------------------------------ Mulliken Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 N 3.51745 3.51745 0.00000 -0.03490 2 C 2.82240 2.82240 0.00000 0.35519 3 N 3.54481 3.54481 0.00000 -0.08962 4 C 2.87060 2.87060 0.00000 0.25881 5 O 4.03484 4.03484 0.00000 -0.06968 6 C 2.96384 2.96384 0.00000 0.07233 7 N 3.52625 3.52625 0.00000 -0.05251 8 C 2.96380 2.96380 0.00000 0.07240 9 I 12.17259 12.17259 0.00000 0.65482 10 N 3.50776 3.50776 0.00000 -0.01552 11 C 2.86333 2.86333 0.00000 0.27333 12 N 3.52744 3.52744 0.00000 -0.05488 13 H 0.37375 0.37375 0.00000 0.25251 14 H 0.38177 0.38177 0.00000 0.23646 15 H 0.38421 0.38421 0.00000 0.23157 16 H 0.40148 0.40148 0.00000 0.19704 17 H 0.37132 0.37132 0.00000 0.25736 18 H 0.38164 0.38164 0.00000 0.23672 19 H 0.39071 0.39071 0.00000 0.21857 Total alpha = 51.00000, Total beta = 51.00000, Total charge = 3.00000 Lowdin Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 N 3.24101 3.24101 0.00000 0.51798 2 C 3.07805 3.07805 0.00000 -0.15610 3 N 3.30063 3.30063 0.00000 0.39874 4 C 3.14888 3.14888 0.00000 -0.29776 5 O 3.83574 3.83574 0.00000 0.32852 6 C 3.01183 3.01183 0.00000 -0.02367 7 N 3.28579 3.28579 0.00000 0.42843 8 C 3.21318 3.21318 0.00000 -0.42637 9 I 12.03526 12.03526 0.00000 0.92947 10 N 3.28151 3.28151 0.00000 0.43698 11 C 3.02964 3.02964 0.00000 -0.05928 12 N 3.28311 3.28311 0.00000 0.43378 13 H 0.46685 0.46685 0.00000 0.06629 14 H 0.47206 0.47206 0.00000 0.05588 15 H 0.46701 0.46701 0.00000 0.06597 16 H 0.44536 0.44536 0.00000 0.10927 17 H 0.46734 0.46734 0.00000 0.06531 18 H 0.46827 0.46827 0.00000 0.06347 19 H 0.46846 0.46846 0.00000 0.06308 Total alpha = 51.00000, Total beta = 51.00000, Total charge = 3.00000 ==> Computing MBIS Charges <== Electron Count from Grid (Expected Number): 101.99993 (102.00000) Difference: -0.00007 Traceback (most recent call last): File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3218, in run_scf_property oe.compute() RuntimeError: could not converge MBIS. desired 1e-08 but got 3.052e-08 value for MBIS iterations iterations exceeded. allowed: 500 actual: 500 ids : {138803198} ------------------------------------- ```

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 commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	singlepoint
UTC Datetime	2024-11-05 12:04 UTC

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

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-tzvpp	1999	0	4131	1	0	0	0
wb97x-d/def2-tzvpp/ddx-water	1022	24	5085	0	0	0	0

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9 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, 04 November 2024 12:52PM Process ID: 3046 Host: sb055.cluster PSIDATADIR: /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4 Memory: 10.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138803198', 'keywords': {'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvpp', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 2.0], [0, 12, 1.0], [0, 13, 1.0], [1, 2, 1.0], [1, 11, 1.0], [2, 3, 1.0], [2, 14, 1.0], [3, 4, 2.0], [3, 5, 1.0], [5, 6, 1.0], [5, 10, 1.0], [5, 15, 1.0], [6, 7, 2.0], [6, 16, 1.0], [7, 8, 1.0], [7, 9, 1.0], [9, 10, 2.0], [9, 17, 1.0], [10, 11, 1.0], [11, 18, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N:3]([H:15])[C:4](=[O:5])[C@:6]2([H:16])[N+:7]([H:17])=[C:8]([I:9])[N+:10]([H:18])=[C:11]2[N:12]1[H:19])([H:13])[H:14]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-5.76275666, 0.82883661, -0.74907854, -3.45326118, 0.26461158, -0.17502289, -2.83360064, -1.45557425, 1.57669467, -0.320657, -2.26589595, 2.241716, 0.18641214, -3.34848445, 4.10165084, 1.53696671, -1.60886565, 0.10406543, 4.19086413, -1.28900683, 0.69596979, 5.09444653, 0.82297432, -0.23667721, 8.6264782, 2.12827241, -0.21803148, 3.03393819, 2.15894137, -1.3363787, 0.91119516, 0.89085162, -0.99069867, -1.46381607, 1.58946142, -1.38751937, -7.25583654, -0.04809769, 0.08928908, -6.22517465, 2.12429476, -2.08892838, -4.21337065, -2.15575182, 2.72994388, 1.32007384, -3.05965474, -1.38049378, 5.24468419, -2.63200029, 1.58749207, 3.26149501, 3.8950155, -2.14160963, -1.87808075, 3.1600721, -2.42238312], 'id': 123754803, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N:3]([H:15])[C:4](=[O:5])[C@:6]2([H:16])[N+:7]([H:17])=[C:8]([I:9])[N+:10]([H:18])=[C:11]2[N:12]1[H:19])([H:13])[H:14]', 'molecular_formula': 'C5H7IN5O', 'molecule_hash': '2e3d54a888d5d73609c6063e832dd7e655ddd4c9'}, 'molecular_charge': 3.0, 'molecular_multiplicity': 1, 'name': 'C5H7IN5O', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'O', 'C', 'N', 'C', 'I', 'N', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on sb055.cluster *** at Mon Nov 4 12:52:36 2024 => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian => Loading Basis Set <= Name: DEF2-TZVPP Role: ORBITAL Keyword: BASIS atoms 1, 3, 7, 10, 12 entry N line 166 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 2, 4, 6, 8, 11 entry C line 133 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 5 entry O line 199 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 9 entry I line 2322 (ECP: line 3601) file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 13-19 entry H line 15 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 10240 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -5.762756660000 0.828836610000 -0.749078540000 14.003074004430 C -3.453261180000 0.264611580000 -0.175022890000 12.000000000000 N -2.833600640000 -1.455574250000 1.576694670000 14.003074004430 C -0.320657000000 -2.265895950000 2.241716000000 12.000000000000 O 0.186412140000 -3.348484450000 4.101650840000 15.994914619570 C 1.536966710000 -1.608865650000 0.104065430000 12.000000000000 N 4.190864130000 -1.289006830000 0.695969790000 14.003074004430 C 5.094446530000 0.822974320000 -0.236677210000 12.000000000000 I 8.626478200000 2.128272410000 -0.218031480000 126.904471900000 N 3.033938190000 2.158941370000 -1.336378700000 14.003074004430 C 0.911195160000 0.890851620000 -0.990698670000 12.000000000000 N -1.463816070000 1.589461420000 -1.387519370000 14.003074004430 H -7.255836540000 -0.048097690000 0.089289080000 1.007825032230 H -6.225174650000 2.124294760000 -2.088928380000 1.007825032230 H -4.213370650000 -2.155751820000 2.729943880000 1.007825032230 H 1.320073840000 -3.059654740000 -1.380493780000 1.007825032230 H 5.244684190000 -2.632000290000 1.587492070000 1.007825032230 H 3.261495010000 3.895015500000 -2.141609630000 1.007825032230 H -1.878080750000 3.160072100000 -2.422383120000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.05795 B = 0.00516 C = 0.00479 [cm^-1] Rotational constants: A = 1737.16548 B = 154.72071 C = 143.71293 [MHz] Nuclear repulsion = 872.473195566610684 Charge = 3 Multiplicity = 1 Electrons = 102 Nalpha = 51 Nbeta = 51 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPP Blend: DEF2-TZVPP Number of shells: 179 Number of basis functions: 489 Number of Cartesian functions: 560 Spherical Harmonics?: true Max angular momentum: 3 Core potential: DEF2-TZVPP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1017829 Total Blocks = 6825 Max Points = 256 Max Functions = 399 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 7, 10, 12 entry N line 258 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 4, 6, 8, 11 entry C line 198 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 5 entry O line 318 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 9 entry I line 4980 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-19 entry H line 18 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 5.343 GiB; user supplied 5.343 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 5470 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 16.5699 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPP AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 363 Number of basis functions: 1181 Number of Cartesian functions: 1452 Spherical Harmonics?: true Max angular momentum: 5 Cached 25.0% of DFT collocation blocks in 1.992 [GiB]. Minimum eigenvalue in the overlap matrix is 6.9301319361E-05. Reciprocal condition number of the overlap matrix is 6.6992465679E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 489 489 ------------------------- Total 489 489 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -839.52462591236497 -8.39525e+02 0.00000e+00 @DF-RKS iter 1: -839.96107390420548 -4.36448e-01 2.21793e-03 ADIIS/DIIS @DF-RKS iter 2: -839.92206718487682 3.90067e-02 2.38342e-03 ADIIS/DIIS @DF-RKS iter 3: -840.35629521394151 -4.34228e-01 6.09005e-04 ADIIS/DIIS @DF-RKS iter 4: -840.38687779199108 -3.05826e-02 1.37451e-04 ADIIS/DIIS @DF-RKS iter 5: -840.38839206412717 -1.51427e-03 5.53674e-05 DIIS @DF-RKS iter 6: -840.38870077965100 -3.08716e-04 1.28597e-05 DIIS @DF-RKS iter 7: -840.38872410592660 -2.33263e-05 5.82482e-06 DIIS @DF-RKS iter 8: -840.38873066089923 -6.55497e-06 2.03603e-06 DIIS @DF-RKS iter 9: -840.38873222411269 -1.56321e-06 1.11976e-06 DIIS @DF-RKS iter 10: -840.38873251876328 -2.94651e-07 2.97048e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 102.0000039606 ; deviation = 3.961e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.720222 2A -15.038976 3A -15.034342 4A -15.000715 5A -14.984307 6A -14.975801 7A -10.961883 8A -10.954288 9A -10.930212 10A -10.897963 11A -10.869995 12A -7.426794 13A -5.449444 14A -5.435449 15A -5.431488 16A -2.484067 17A -2.479595 18A -2.476521 19A -2.464457 20A -2.464264 21A -1.692056 22A -1.655388 23A -1.641847 24A -1.569718 25A -1.532121 26A -1.519812 27A -1.410121 28A -1.312362 29A -1.297500 30A -1.273106 31A -1.249954 32A -1.218439 33A -1.195433 34A -1.154036 35A -1.148115 36A -1.125103 37A -1.101090 38A -1.081121 39A -1.071870 40A -1.055346 41A -1.053129 42A -1.024554 43A -0.987933 44A -0.966998 45A -0.960907 46A -0.947409 47A -0.885943 48A -0.858221 49A -0.840256 50A -0.788940 51A -0.787931 Virtual: 52A -0.519568 53A -0.450938 54A -0.419444 55A -0.393962 56A -0.375283 57A -0.349074 58A -0.324399 59A -0.316444 60A -0.298374 61A -0.285585 62A -0.279965 63A -0.268323 64A -0.262529 65A -0.248743 66A -0.244078 67A -0.229360 68A -0.218627 69A -0.203264 70A -0.197499 71A -0.181427 72A -0.163864 73A -0.158369 74A -0.149185 75A -0.147478 76A -0.135211 77A -0.128911 78A -0.127316 79A -0.121204 80A -0.112432 81A -0.103377 82A -0.099539 83A -0.092798 84A -0.089171 85A -0.082660 86A -0.074163 87A -0.056449 88A -0.055876 89A -0.047233 90A -0.041442 91A -0.031084 92A -0.018720 93A -0.005498 94A 0.004439 95A 0.012881 96A 0.023577 97A 0.026051 98A 0.040635 99A 0.047548 100A 0.053246 101A 0.058339 102A 0.069084 103A 0.081212 104A 0.083588 105A 0.091808 106A 0.096563 107A 0.104817 108A 0.111345 109A 0.121187 110A 0.125429 111A 0.139362 112A 0.151583 113A 0.164651 114A 0.169965 115A 0.177906 116A 0.182569 117A 0.191965 118A 0.199713 119A 0.213248 120A 0.230137 121A 0.245498 122A 0.247060 123A 0.260009 124A 0.269799 125A 0.289704 126A 0.302713 127A 0.308972 128A 0.318130 129A 0.319554 130A 0.325084 131A 0.335412 132A 0.350013 133A 0.370451 134A 0.376886 135A 0.380181 136A 0.385462 137A 0.409390 138A 0.416744 139A 0.441122 140A 0.455651 141A 0.464688 142A 0.477137 143A 0.485252 144A 0.501600 145A 0.510350 146A 0.513144 147A 0.517744 148A 0.520210 149A 0.535111 150A 0.543728 151A 0.563067 152A 0.569951 153A 0.585491 154A 0.598446 155A 0.604545 156A 0.620078 157A 0.628580 158A 0.645747 159A 0.656527 160A 0.671323 161A 0.687520 162A 0.700910 163A 0.720248 164A 0.735830 165A 0.744360 166A 0.750585 167A 0.766401 168A 0.773517 169A 0.789411 170A 0.814814 171A 0.821432 172A 0.827033 173A 0.837093 174A 0.848055 175A 0.859641 176A 0.877724 177A 0.882075 178A 0.901850 179A 0.906846 180A 0.916685 181A 0.937096 182A 0.938055 183A 0.950309 184A 0.954524 185A 0.973461 186A 0.976086 187A 0.987454 188A 0.989918 189A 1.004152 190A 1.013425 191A 1.019510 192A 1.021637 193A 1.035680 194A 1.039851 195A 1.056942 196A 1.063608 197A 1.065983 198A 1.085848 199A 1.095327 200A 1.100257 201A 1.112563 202A 1.133417 203A 1.146246 204A 1.169164 205A 1.175546 206A 1.183204 207A 1.191577 208A 1.217415 209A 1.237138 210A 1.251047 211A 1.258851 212A 1.275664 213A 1.294406 214A 1.301007 215A 1.312337 216A 1.332631 217A 1.348329 218A 1.361652 219A 1.370633 220A 1.400951 221A 1.410735 222A 1.429268 223A 1.445067 224A 1.487823 225A 1.490719 226A 1.497009 227A 1.547774 228A 1.582920 229A 1.610526 230A 1.614160 231A 1.642994 232A 1.689347 233A 1.708683 234A 1.721867 235A 1.738380 236A 1.775952 237A 1.799860 238A 1.820447 239A 1.832609 240A 1.841350 241A 1.853357 242A 1.866013 243A 1.879326 244A 1.882469 245A 1.912225 246A 1.945729 247A 1.953515 248A 1.978783 249A 2.002207 250A 2.015319 251A 2.042416 252A 2.106469 253A 2.126595 254A 2.179362 255A 2.207781 256A 2.234511 257A 2.271109 258A 2.274683 259A 2.282919 260A 2.297974 261A 2.310708 262A 2.324569 263A 2.349706 264A 2.356948 265A 2.375011 266A 2.385042 267A 2.407079 268A 2.419048 269A 2.423738 270A 2.444276 271A 2.465142 272A 2.479141 273A 2.510513 274A 2.519006 275A 2.528216 276A 2.532665 277A 2.556966 278A 2.564841 279A 2.576619 280A 2.586582 281A 2.596956 282A 2.611588 283A 2.630848 284A 2.641137 285A 2.645999 286A 2.663339 287A 2.666428 288A 2.678247 289A 2.684293 290A 2.695573 291A 2.701684 292A 2.710762 293A 2.727488 294A 2.732900 295A 2.744057 296A 2.751530 297A 2.762688 298A 2.772421 299A 2.777787 300A 2.792789 301A 2.797672 302A 2.821505 303A 2.825903 304A 2.838439 305A 2.852638 306A 2.859822 307A 2.867244 308A 2.888156 309A 2.899441 310A 2.912602 311A 2.931395 312A 2.949961 313A 2.953251 314A 2.970852 315A 2.973036 316A 2.985947 317A 3.015184 318A 3.020198 319A 3.030662 320A 3.044492 321A 3.055502 322A 3.068511 323A 3.084763 324A 3.085437 325A 3.101047 326A 3.114856 327A 3.127938 328A 3.132156 329A 3.152949 330A 3.176064 331A 3.201306 332A 3.207402 333A 3.213812 334A 3.224680 335A 3.254493 336A 3.267118 337A 3.291037 338A 3.299766 339A 3.315151 340A 3.327406 341A 3.349891 342A 3.363849 343A 3.375450 344A 3.390743 345A 3.408883 346A 3.426776 347A 3.440557 348A 3.459628 349A 3.470324 350A 3.500473 351A 3.516715 352A 3.534118 353A 3.563469 354A 3.574417 355A 3.584884 356A 3.604733 357A 3.626923 358A 3.647448 359A 3.652661 360A 3.668547 361A 3.685287 362A 3.694033 363A 3.700375 364A 3.709056 365A 3.722461 366A 3.748642 367A 3.763064 368A 3.779182 369A 3.792358 370A 3.794849 371A 3.820451 372A 3.854261 373A 3.863850 374A 3.887613 375A 3.907977 376A 3.945285 377A 3.972406 378A 3.997810 379A 4.007327 380A 4.051890 381A 4.092298 382A 4.098295 383A 4.122344 384A 4.147813 385A 4.158263 386A 4.183021 387A 4.190859 388A 4.203782 389A 4.224036 390A 4.257943 391A 4.261907 392A 4.277480 393A 4.285641 394A 4.308450 395A 4.321085 396A 4.334634 397A 4.354872 398A 4.360844 399A 4.387535 400A 4.398013 401A 4.417737 402A 4.431272 403A 4.447811 404A 4.488388 405A 4.515409 406A 4.524815 407A 4.530686 408A 4.567366 409A 4.582623 410A 4.591786 411A 4.634333 412A 4.664855 413A 4.670630 414A 4.694891 415A 4.722400 416A 4.754319 417A 4.781492 418A 4.792733 419A 4.809986 420A 4.819725 421A 4.850905 422A 4.858077 423A 4.870113 424A 4.889223 425A 4.903055 426A 4.941644 427A 4.968445 428A 4.971747 429A 5.005228 430A 5.050283 431A 5.077107 432A 5.096397 433A 5.115209 434A 5.143744 435A 5.150069 436A 5.170967 437A 5.176769 438A 5.211646 439A 5.225461 440A 5.256392 441A 5.273357 442A 5.284763 443A 5.317258 444A 5.330986 445A 5.357556 446A 5.370035 447A 5.379431 448A 5.406686 449A 5.422567 450A 5.525360 451A 5.571449 452A 5.631552 453A 5.703932 454A 5.777390 455A 5.796288 456A 5.893354 457A 5.911497 458A 5.963260 459A 6.030482 460A 6.075315 461A 6.085078 462A 6.186074 463A 6.202931 464A 6.252605 465A 6.264068 466A 6.308020 467A 6.370394 468A 6.382592 469A 6.455070 470A 6.473130 471A 6.635407 472A 6.765030 473A 6.810228 474A 22.263883 475A 22.693036 476A 22.902233 477A 22.951931 478A 23.019675 479A 32.290379 480A 32.303690 481A 32.494598 482A 32.557835 483A 32.864240 484A 34.301419 485A 34.338959 486A 34.667558 487A 42.559808 488A 43.592890 489A 119.304897 Final Occupation by Irrep: A DOCC [ 51 ] NA [ 51 ] NB [ 51 ] @DF-RKS Final Energy: -840.38873251876328 => Energetics <= Nuclear Repulsion Energy = 872.4731955666106842 One-Electron Energy = -2937.5045063765128361 Two-Electron Energy = 1290.3167262382196441 DFT Exchange-Correlation Energy = -65.6622497969529917 Empirical Dispersion Energy = -0.0118981501277840 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -840.3887325187632769 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the WB97X-D density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -207.5041976 210.1715865 2.6673890 Dipole Y : -27.0601346 29.1534762 2.0933416 Dipole Z : -22.3355608 20.9938408 -1.3417201 Magnitude : 3.6465402 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -2712.3350293 2751.3367860 39.0017567 Quadrupole XY : -430.9082260 440.3800662 9.4718401 Quadrupole XZ : 42.9667983 -43.1636750 -0.1968768 Quadrupole YY : -431.9353157 390.7099714 -41.2253444 Quadrupole YZ : 239.1527665 -248.3013734 -9.1486070 Quadrupole ZZ : -303.0462131 249.8048302 -53.2413829 Traceless XX : -1563.2295099 1620.7195901 57.4900802 Traceless YY : 717.1702037 -739.9072245 -22.7370208 Traceless ZZ : 846.0593063 -880.8123657 -34.7530594 ------------------------------------------------------------------------------------ Mulliken Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 N 3.51745 3.51745 0.00000 -0.03490 2 C 2.82240 2.82240 0.00000 0.35519 3 N 3.54481 3.54481 0.00000 -0.08962 4 C 2.87060 2.87060 0.00000 0.25881 5 O 4.03484 4.03484 0.00000 -0.06968 6 C 2.96384 2.96384 0.00000 0.07233 7 N 3.52625 3.52625 0.00000 -0.05251 8 C 2.96380 2.96380 0.00000 0.07240 9 I 12.17259 12.17259 0.00000 0.65482 10 N 3.50776 3.50776 0.00000 -0.01552 11 C 2.86333 2.86333 0.00000 0.27333 12 N 3.52744 3.52744 0.00000 -0.05488 13 H 0.37375 0.37375 0.00000 0.25251 14 H 0.38177 0.38177 0.00000 0.23646 15 H 0.38421 0.38421 0.00000 0.23157 16 H 0.40148 0.40148 0.00000 0.19704 17 H 0.37132 0.37132 0.00000 0.25736 18 H 0.38164 0.38164 0.00000 0.23672 19 H 0.39071 0.39071 0.00000 0.21857 Total alpha = 51.00000, Total beta = 51.00000, Total charge = 3.00000 Lowdin Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 N 3.24101 3.24101 0.00000 0.51798 2 C 3.07805 3.07805 0.00000 -0.15610 3 N 3.30063 3.30063 0.00000 0.39874 4 C 3.14888 3.14888 0.00000 -0.29776 5 O 3.83574 3.83574 0.00000 0.32852 6 C 3.01183 3.01183 0.00000 -0.02367 7 N 3.28579 3.28579 0.00000 0.42843 8 C 3.21318 3.21318 0.00000 -0.42637 9 I 12.03526 12.03526 0.00000 0.92947 10 N 3.28151 3.28151 0.00000 0.43698 11 C 3.02964 3.02964 0.00000 -0.05928 12 N 3.28311 3.28311 0.00000 0.43378 13 H 0.46685 0.46685 0.00000 0.06629 14 H 0.47206 0.47206 0.00000 0.05588 15 H 0.46701 0.46701 0.00000 0.06597 16 H 0.44536 0.44536 0.00000 0.10927 17 H 0.46734 0.46734 0.00000 0.06531 18 H 0.46827 0.46827 0.00000 0.06347 19 H 0.46846 0.46846 0.00000 0.06308 Total alpha = 51.00000, Total beta = 51.00000, Total charge = 3.00000 ==> Computing MBIS Charges <== Electron Count from Grid (Expected Number): 101.99993 (102.00000) Difference: -0.00007 Traceback (most recent call last): File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3218, in run_scf_property oe.compute() RuntimeError: could not converge MBIS. desired 1e-08 but got 3.052e-08 value for MBIS iterations iterations exceeded. allowed: 500 actual: 500 ids : {138803198} ------------------------------------- ```

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 commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	singlepoint
UTC Datetime	2024-11-06 12:04 UTC

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

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-tzvpp	2999	0	3131	1	0	0	0
wb97x-d/def2-tzvpp/ddx-water	2662	90	3379	0	0	0	0

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9 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, 05 November 2024 12:44PM Process ID: 37352 Host: sb055.cluster PSIDATADIR: /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4 Memory: 10.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138803198', 'keywords': {'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvpp', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 2.0], [0, 12, 1.0], [0, 13, 1.0], [1, 2, 1.0], [1, 11, 1.0], [2, 3, 1.0], [2, 14, 1.0], [3, 4, 2.0], [3, 5, 1.0], [5, 6, 1.0], [5, 10, 1.0], [5, 15, 1.0], [6, 7, 2.0], [6, 16, 1.0], [7, 8, 1.0], [7, 9, 1.0], [9, 10, 2.0], [9, 17, 1.0], [10, 11, 1.0], [11, 18, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N:3]([H:15])[C:4](=[O:5])[C@:6]2([H:16])[N+:7]([H:17])=[C:8]([I:9])[N+:10]([H:18])=[C:11]2[N:12]1[H:19])([H:13])[H:14]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-5.76275666, 0.82883661, -0.74907854, -3.45326118, 0.26461158, -0.17502289, -2.83360064, -1.45557425, 1.57669467, -0.320657, -2.26589595, 2.241716, 0.18641214, -3.34848445, 4.10165084, 1.53696671, -1.60886565, 0.10406543, 4.19086413, -1.28900683, 0.69596979, 5.09444653, 0.82297432, -0.23667721, 8.6264782, 2.12827241, -0.21803148, 3.03393819, 2.15894137, -1.3363787, 0.91119516, 0.89085162, -0.99069867, -1.46381607, 1.58946142, -1.38751937, -7.25583654, -0.04809769, 0.08928908, -6.22517465, 2.12429476, -2.08892838, -4.21337065, -2.15575182, 2.72994388, 1.32007384, -3.05965474, -1.38049378, 5.24468419, -2.63200029, 1.58749207, 3.26149501, 3.8950155, -2.14160963, -1.87808075, 3.1600721, -2.42238312], 'id': 123754803, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N:3]([H:15])[C:4](=[O:5])[C@:6]2([H:16])[N+:7]([H:17])=[C:8]([I:9])[N+:10]([H:18])=[C:11]2[N:12]1[H:19])([H:13])[H:14]', 'molecular_formula': 'C5H7IN5O', 'molecule_hash': '2e3d54a888d5d73609c6063e832dd7e655ddd4c9'}, 'molecular_charge': 3.0, 'molecular_multiplicity': 1, 'name': 'C5H7IN5O', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'O', 'C', 'N', 'C', 'I', 'N', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on sb055.cluster *** at Tue Nov 5 12:44:39 2024 => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian => Loading Basis Set <= Name: DEF2-TZVPP Role: ORBITAL Keyword: BASIS atoms 1, 3, 7, 10, 12 entry N line 166 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 2, 4, 6, 8, 11 entry C line 133 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 5 entry O line 199 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 9 entry I line 2322 (ECP: line 3601) file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs atoms 13-19 entry H line 15 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-tzvpp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 10240 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -5.762756660000 0.828836610000 -0.749078540000 14.003074004430 C -3.453261180000 0.264611580000 -0.175022890000 12.000000000000 N -2.833600640000 -1.455574250000 1.576694670000 14.003074004430 C -0.320657000000 -2.265895950000 2.241716000000 12.000000000000 O 0.186412140000 -3.348484450000 4.101650840000 15.994914619570 C 1.536966710000 -1.608865650000 0.104065430000 12.000000000000 N 4.190864130000 -1.289006830000 0.695969790000 14.003074004430 C 5.094446530000 0.822974320000 -0.236677210000 12.000000000000 I 8.626478200000 2.128272410000 -0.218031480000 126.904471900000 N 3.033938190000 2.158941370000 -1.336378700000 14.003074004430 C 0.911195160000 0.890851620000 -0.990698670000 12.000000000000 N -1.463816070000 1.589461420000 -1.387519370000 14.003074004430 H -7.255836540000 -0.048097690000 0.089289080000 1.007825032230 H -6.225174650000 2.124294760000 -2.088928380000 1.007825032230 H -4.213370650000 -2.155751820000 2.729943880000 1.007825032230 H 1.320073840000 -3.059654740000 -1.380493780000 1.007825032230 H 5.244684190000 -2.632000290000 1.587492070000 1.007825032230 H 3.261495010000 3.895015500000 -2.141609630000 1.007825032230 H -1.878080750000 3.160072100000 -2.422383120000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.05795 B = 0.00516 C = 0.00479 [cm^-1] Rotational constants: A = 1737.16548 B = 154.72071 C = 143.71293 [MHz] Nuclear repulsion = 872.473195566610684 Charge = 3 Multiplicity = 1 Electrons = 102 Nalpha = 51 Nbeta = 51 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPP Blend: DEF2-TZVPP Number of shells: 179 Number of basis functions: 489 Number of Cartesian functions: 560 Spherical Harmonics?: true Max angular momentum: 3 Core potential: DEF2-TZVPP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1017829 Total Blocks = 6825 Max Points = 256 Max Functions = 399 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 7, 10, 12 entry N line 258 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 4, 6, 8, 11 entry C line 198 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 5 entry O line 318 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 9 entry I line 4980 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-19 entry H line 18 file /mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 5.343 GiB; user supplied 5.343 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 5470 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 16.5699 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPP AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 363 Number of basis functions: 1181 Number of Cartesian functions: 1452 Spherical Harmonics?: true Max angular momentum: 5 Cached 25.0% of DFT collocation blocks in 1.992 [GiB]. Minimum eigenvalue in the overlap matrix is 6.9301319361E-05. Reciprocal condition number of the overlap matrix is 6.6992465679E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 489 489 ------------------------- Total 489 489 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -839.52462591347694 -8.39525e+02 0.00000e+00 @DF-RKS iter 1: -839.96107390405734 -4.36448e-01 2.21793e-03 ADIIS/DIIS @DF-RKS iter 2: -839.92206718450791 3.90067e-02 2.38342e-03 ADIIS/DIIS @DF-RKS iter 3: -840.35629521393935 -4.34228e-01 6.09005e-04 ADIIS/DIIS @DF-RKS iter 4: -840.38687779199392 -3.05826e-02 1.37451e-04 ADIIS/DIIS @DF-RKS iter 5: -840.38839206412649 -1.51427e-03 5.53674e-05 DIIS @DF-RKS iter 6: -840.38870077965123 -3.08716e-04 1.28597e-05 DIIS @DF-RKS iter 7: -840.38872410592853 -2.33263e-05 5.82482e-06 DIIS @DF-RKS iter 8: -840.38873066090082 -6.55497e-06 2.03603e-06 DIIS @DF-RKS iter 9: -840.38873222411257 -1.56321e-06 1.11976e-06 DIIS @DF-RKS iter 10: -840.38873251876555 -2.94653e-07 2.97048e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 102.0000039606 ; deviation = 3.961e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.720222 2A -15.038976 3A -15.034342 4A -15.000715 5A -14.984307 6A -14.975801 7A -10.961883 8A -10.954288 9A -10.930212 10A -10.897963 11A -10.869995 12A -7.426794 13A -5.449444 14A -5.435449 15A -5.431488 16A -2.484067 17A -2.479595 18A -2.476521 19A -2.464457 20A -2.464264 21A -1.692056 22A -1.655388 23A -1.641847 24A -1.569718 25A -1.532121 26A -1.519812 27A -1.410121 28A -1.312362 29A -1.297500 30A -1.273106 31A -1.249954 32A -1.218439 33A -1.195433 34A -1.154036 35A -1.148115 36A -1.125103 37A -1.101090 38A -1.081121 39A -1.071870 40A -1.055346 41A -1.053129 42A -1.024554 43A -0.987933 44A -0.966998 45A -0.960907 46A -0.947409 47A -0.885943 48A -0.858221 49A -0.840256 50A -0.788940 51A -0.787931 Virtual: 52A -0.519568 53A -0.450938 54A -0.419444 55A -0.393962 56A -0.375283 57A -0.349074 58A -0.324399 59A -0.316444 60A -0.298374 61A -0.285585 62A -0.279965 63A -0.268323 64A -0.262529 65A -0.248743 66A -0.244078 67A -0.229360 68A -0.218627 69A -0.203264 70A -0.197499 71A -0.181427 72A -0.163864 73A -0.158369 74A -0.149185 75A -0.147478 76A -0.135211 77A -0.128911 78A -0.127316 79A -0.121204 80A -0.112432 81A -0.103377 82A -0.099539 83A -0.092798 84A -0.089171 85A -0.082660 86A -0.074163 87A -0.056449 88A -0.055876 89A -0.047233 90A -0.041442 91A -0.031084 92A -0.018720 93A -0.005498 94A 0.004439 95A 0.012881 96A 0.023577 97A 0.026051 98A 0.040635 99A 0.047548 100A 0.053246 101A 0.058339 102A 0.069084 103A 0.081212 104A 0.083588 105A 0.091808 106A 0.096563 107A 0.104817 108A 0.111345 109A 0.121187 110A 0.125429 111A 0.139362 112A 0.151583 113A 0.164651 114A 0.169965 115A 0.177906 116A 0.182569 117A 0.191965 118A 0.199713 119A 0.213248 120A 0.230137 121A 0.245498 122A 0.247060 123A 0.260009 124A 0.269799 125A 0.289704 126A 0.302713 127A 0.308972 128A 0.318130 129A 0.319554 130A 0.325084 131A 0.335412 132A 0.350013 133A 0.370451 134A 0.376886 135A 0.380181 136A 0.385462 137A 0.409390 138A 0.416744 139A 0.441122 140A 0.455651 141A 0.464688 142A 0.477137 143A 0.485252 144A 0.501600 145A 0.510350 146A 0.513144 147A 0.517744 148A 0.520210 149A 0.535111 150A 0.543728 151A 0.563067 152A 0.569951 153A 0.585491 154A 0.598446 155A 0.604545 156A 0.620078 157A 0.628580 158A 0.645747 159A 0.656527 160A 0.671323 161A 0.687520 162A 0.700910 163A 0.720248 164A 0.735830 165A 0.744360 166A 0.750585 167A 0.766401 168A 0.773517 169A 0.789411 170A 0.814814 171A 0.821432 172A 0.827033 173A 0.837093 174A 0.848055 175A 0.859641 176A 0.877724 177A 0.882075 178A 0.901850 179A 0.906846 180A 0.916685 181A 0.937096 182A 0.938055 183A 0.950309 184A 0.954524 185A 0.973461 186A 0.976086 187A 0.987454 188A 0.989918 189A 1.004152 190A 1.013425 191A 1.019510 192A 1.021637 193A 1.035680 194A 1.039851 195A 1.056942 196A 1.063608 197A 1.065983 198A 1.085848 199A 1.095327 200A 1.100257 201A 1.112563 202A 1.133417 203A 1.146246 204A 1.169164 205A 1.175546 206A 1.183204 207A 1.191577 208A 1.217415 209A 1.237138 210A 1.251047 211A 1.258851 212A 1.275664 213A 1.294406 214A 1.301007 215A 1.312337 216A 1.332631 217A 1.348329 218A 1.361652 219A 1.370633 220A 1.400951 221A 1.410735 222A 1.429268 223A 1.445067 224A 1.487823 225A 1.490719 226A 1.497009 227A 1.547774 228A 1.582920 229A 1.610526 230A 1.614160 231A 1.642994 232A 1.689347 233A 1.708683 234A 1.721867 235A 1.738380 236A 1.775952 237A 1.799860 238A 1.820447 239A 1.832609 240A 1.841350 241A 1.853357 242A 1.866013 243A 1.879326 244A 1.882469 245A 1.912225 246A 1.945729 247A 1.953515 248A 1.978783 249A 2.002207 250A 2.015319 251A 2.042416 252A 2.106469 253A 2.126595 254A 2.179362 255A 2.207781 256A 2.234511 257A 2.271109 258A 2.274683 259A 2.282919 260A 2.297974 261A 2.310708 262A 2.324569 263A 2.349706 264A 2.356948 265A 2.375011 266A 2.385042 267A 2.407079 268A 2.419048 269A 2.423738 270A 2.444276 271A 2.465142 272A 2.479141 273A 2.510513 274A 2.519006 275A 2.528216 276A 2.532665 277A 2.556966 278A 2.564841 279A 2.576619 280A 2.586582 281A 2.596956 282A 2.611588 283A 2.630848 284A 2.641137 285A 2.645999 286A 2.663339 287A 2.666428 288A 2.678247 289A 2.684293 290A 2.695573 291A 2.701684 292A 2.710762 293A 2.727488 294A 2.732900 295A 2.744057 296A 2.751530 297A 2.762688 298A 2.772421 299A 2.777787 300A 2.792789 301A 2.797672 302A 2.821505 303A 2.825903 304A 2.838439 305A 2.852638 306A 2.859822 307A 2.867244 308A 2.888156 309A 2.899441 310A 2.912602 311A 2.931395 312A 2.949961 313A 2.953251 314A 2.970852 315A 2.973036 316A 2.985947 317A 3.015184 318A 3.020198 319A 3.030662 320A 3.044492 321A 3.055502 322A 3.068511 323A 3.084763 324A 3.085437 325A 3.101047 326A 3.114856 327A 3.127938 328A 3.132156 329A 3.152949 330A 3.176064 331A 3.201306 332A 3.207402 333A 3.213812 334A 3.224680 335A 3.254493 336A 3.267118 337A 3.291037 338A 3.299766 339A 3.315151 340A 3.327406 341A 3.349891 342A 3.363849 343A 3.375450 344A 3.390743 345A 3.408883 346A 3.426776 347A 3.440557 348A 3.459628 349A 3.470324 350A 3.500473 351A 3.516715 352A 3.534118 353A 3.563469 354A 3.574417 355A 3.584884 356A 3.604733 357A 3.626923 358A 3.647448 359A 3.652661 360A 3.668547 361A 3.685287 362A 3.694033 363A 3.700375 364A 3.709056 365A 3.722461 366A 3.748642 367A 3.763064 368A 3.779182 369A 3.792358 370A 3.794849 371A 3.820451 372A 3.854261 373A 3.863850 374A 3.887613 375A 3.907977 376A 3.945285 377A 3.972406 378A 3.997810 379A 4.007327 380A 4.051890 381A 4.092298 382A 4.098295 383A 4.122344 384A 4.147813 385A 4.158263 386A 4.183021 387A 4.190859 388A 4.203782 389A 4.224036 390A 4.257943 391A 4.261907 392A 4.277480 393A 4.285641 394A 4.308450 395A 4.321085 396A 4.334634 397A 4.354872 398A 4.360844 399A 4.387535 400A 4.398013 401A 4.417737 402A 4.431272 403A 4.447811 404A 4.488388 405A 4.515409 406A 4.524815 407A 4.530686 408A 4.567366 409A 4.582623 410A 4.591786 411A 4.634333 412A 4.664855 413A 4.670630 414A 4.694891 415A 4.722400 416A 4.754319 417A 4.781492 418A 4.792733 419A 4.809986 420A 4.819725 421A 4.850905 422A 4.858077 423A 4.870113 424A 4.889223 425A 4.903055 426A 4.941644 427A 4.968445 428A 4.971747 429A 5.005228 430A 5.050283 431A 5.077107 432A 5.096397 433A 5.115209 434A 5.143744 435A 5.150069 436A 5.170967 437A 5.176769 438A 5.211646 439A 5.225461 440A 5.256392 441A 5.273357 442A 5.284763 443A 5.317258 444A 5.330986 445A 5.357556 446A 5.370035 447A 5.379431 448A 5.406686 449A 5.422567 450A 5.525360 451A 5.571449 452A 5.631552 453A 5.703932 454A 5.777390 455A 5.796288 456A 5.893354 457A 5.911497 458A 5.963260 459A 6.030482 460A 6.075315 461A 6.085078 462A 6.186074 463A 6.202931 464A 6.252605 465A 6.264068 466A 6.308020 467A 6.370394 468A 6.382592 469A 6.455070 470A 6.473130 471A 6.635407 472A 6.765030 473A 6.810228 474A 22.263883 475A 22.693036 476A 22.902233 477A 22.951931 478A 23.019675 479A 32.290379 480A 32.303690 481A 32.494598 482A 32.557835 483A 32.864240 484A 34.301419 485A 34.338959 486A 34.667558 487A 42.559808 488A 43.592890 489A 119.304897 Final Occupation by Irrep: A DOCC [ 51 ] NA [ 51 ] NB [ 51 ] @DF-RKS Final Energy: -840.38873251876555 => Energetics <= Nuclear Repulsion Energy = 872.4731955666106842 One-Electron Energy = -2937.5045063765155646 Two-Electron Energy = 1290.3167262382200988 DFT Exchange-Correlation Energy = -65.6622497969530485 Empirical Dispersion Energy = -0.0118981501277840 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -840.3887325187655506 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the WB97X-D density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -207.5041976 210.1715865 2.6673890 Dipole Y : -27.0601346 29.1534762 2.0933416 Dipole Z : -22.3355608 20.9938408 -1.3417201 Magnitude : 3.6465402 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -2712.3350293 2751.3367860 39.0017567 Quadrupole XY : -430.9082260 440.3800662 9.4718401 Quadrupole XZ : 42.9667983 -43.1636750 -0.1968768 Quadrupole YY : -431.9353157 390.7099714 -41.2253444 Quadrupole YZ : 239.1527665 -248.3013734 -9.1486070 Quadrupole ZZ : -303.0462131 249.8048302 -53.2413829 Traceless XX : -1563.2295099 1620.7195901 57.4900802 Traceless YY : 717.1702037 -739.9072245 -22.7370208 Traceless ZZ : 846.0593063 -880.8123657 -34.7530594 ------------------------------------------------------------------------------------ Mulliken Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 N 3.51745 3.51745 0.00000 -0.03490 2 C 2.82240 2.82240 0.00000 0.35519 3 N 3.54481 3.54481 0.00000 -0.08962 4 C 2.87060 2.87060 0.00000 0.25881 5 O 4.03484 4.03484 0.00000 -0.06968 6 C 2.96384 2.96384 0.00000 0.07233 7 N 3.52625 3.52625 0.00000 -0.05251 8 C 2.96380 2.96380 0.00000 0.07240 9 I 12.17259 12.17259 0.00000 0.65482 10 N 3.50776 3.50776 0.00000 -0.01552 11 C 2.86333 2.86333 0.00000 0.27333 12 N 3.52744 3.52744 0.00000 -0.05488 13 H 0.37375 0.37375 0.00000 0.25251 14 H 0.38177 0.38177 0.00000 0.23646 15 H 0.38421 0.38421 0.00000 0.23157 16 H 0.40148 0.40148 0.00000 0.19704 17 H 0.37132 0.37132 0.00000 0.25736 18 H 0.38164 0.38164 0.00000 0.23672 19 H 0.39071 0.39071 0.00000 0.21857 Total alpha = 51.00000, Total beta = 51.00000, Total charge = 3.00000 Lowdin Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 N 3.24101 3.24101 0.00000 0.51798 2 C 3.07805 3.07805 0.00000 -0.15610 3 N 3.30063 3.30063 0.00000 0.39874 4 C 3.14888 3.14888 0.00000 -0.29776 5 O 3.83574 3.83574 0.00000 0.32852 6 C 3.01183 3.01183 0.00000 -0.02367 7 N 3.28579 3.28579 0.00000 0.42843 8 C 3.21318 3.21318 0.00000 -0.42637 9 I 12.03526 12.03526 0.00000 0.92947 10 N 3.28151 3.28151 0.00000 0.43698 11 C 3.02964 3.02964 0.00000 -0.05928 12 N 3.28311 3.28311 0.00000 0.43378 13 H 0.46685 0.46685 0.00000 0.06629 14 H 0.47206 0.47206 0.00000 0.05588 15 H 0.46701 0.46701 0.00000 0.06597 16 H 0.44536 0.44536 0.00000 0.10927 17 H 0.46734 0.46734 0.00000 0.06531 18 H 0.46827 0.46827 0.00000 0.06347 19 H 0.46846 0.46846 0.00000 0.06308 Total alpha = 51.00000, Total beta = 51.00000, Total charge = 3.00000 ==> Computing MBIS Charges <== Electron Count from Grid (Expected Number): 101.99993 (102.00000) Difference: -0.00007 Traceback (most recent call last): File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/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 "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/mnt/nfs/home/nca121/mambaforge/envs/qcarchive-worker-openff-psi4/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3218, in run_scf_property oe.compute() RuntimeError: could not converge MBIS. desired 1e-08 but got 3.052e-08 value for MBIS iterations iterations exceeded. allowed: 500 actual: 500 ids : {138803198} ------------------------------------- ```

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 commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	singlepoint
UTC Datetime	2024-11-07 12:04 UTC

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

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-tzvpp	6124	1	0	6	0	0	0
wb97x-d/def2-tzvpp/ddx-water	4924	176	1031	0	0	0	0

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 07 November 2024 09:14AM Process ID: 832 Host: openff-qca-qm-bw-rocket-6dd885c475-trdms PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 15.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138804092', 'keywords': {'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvpp', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 2.0], [0, 11, 1.0], [0, 12, 1.0], [1, 2, 1.0], [1, 10, 1.0], [2, 3, 2.0], [2, 13, 1.0], [3, 4, 1.0], [3, 5, 1.0], [5, 6, 1.0], [5, 14, 1.0], [6, 7, 1.0], [6, 10, 1.0], [6, 15, 1.0], [7, 8, 2.0], [7, 16, 1.0], [8, 9, 1.0], [8, 17, 1.0], [9, 10, 1.0], [9, 18, 1.0], [10, 19, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N+:3]([H:14])=[C:4]([I:5])[N:6]([H:15])[C@@:7]2([H:16])[N+:8]([H:17])=[C:9]([H:18])[N:10]([H:19])[C@:11]12[H:20])([H:12])[H:13]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-3.2087502, -3.24990029, -1.59731436, -2.24602226, -1.27104718, -0.57269966, -3.53939438, 0.96128712, -0.37880117, -2.54774196, 3.17975404, 0.62370161, -4.95654319, 5.96691652, 1.66590655, -0.07291798, 3.39987421, 0.7897654, 1.44630904, 1.38916563, -0.33544918, 4.07734304, 1.02772849, 0.40726677, 4.53392881, -1.42364488, 0.39758454, 2.44428025, -2.80256977, 0.19101844, 0.32360842, -1.09436842, 0.61697797, -2.22584868, -4.89463462, -1.71646644, -4.98165295, -3.29484805, -2.35284962, -5.41897682, 1.00974553, -0.79959461, 0.68967346, 5.06604586, 1.37592968, 1.356283, 1.55283923, -2.40410347, 5.46854187, 2.34661369, 0.24428714, 6.41374408, -2.23137082, 0.54607654, 2.46165714, -4.67063482, 0.63137437, -0.01752069, -0.96695146, 2.66738951], 'id': 123755746, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N+:3]([H:14])=[C:4]([I:5])[N:6]([H:15])[C@@:7]2([H:16])[N+:8]([H:17])=[C:9]([H:18])[N:10]([H:19])[C@:11]12[H:20])([H:12])[H:13]', 'molecular_formula': 'C5H9IN5', 'molecule_hash': '9ab3fc24dc732edbb29b0500c88b3b930a2223d0'}, 'molecular_charge': 3.0, 'molecular_multiplicity': 1, 'name': 'C5H9IN5', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'I', 'N', 'C', 'N', 'C', 'N', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-bw-rocket-6dd885c475-trdms *** at Thu Nov 7 09:14:54 2024 => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPP Role: ORBITAL Keyword: BASIS atoms 1, 3, 6, 8, 10 entry N line 166 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvpp.gbs atoms 2, 4, 7, 9, 11 entry C line 133 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvpp.gbs atoms 5 entry I line 2322 (ECP: line 3601) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvpp.gbs atoms 12-20 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvpp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 15360 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -3.208750200000 -3.249900290000 -1.597314360000 14.003074004430 C -2.246022260000 -1.271047180000 -0.572699660000 12.000000000000 N -3.539394380000 0.961287120000 -0.378801170000 14.003074004430 C -2.547741960000 3.179754040000 0.623701610000 12.000000000000 I -4.956543190000 5.966916520000 1.665906550000 126.904471900000 N -0.072917980000 3.399874210000 0.789765400000 14.003074004430 C 1.446309040000 1.389165630000 -0.335449180000 12.000000000000 N 4.077343040000 1.027728490000 0.407266770000 14.003074004430 C 4.533928810000 -1.423644880000 0.397584540000 12.000000000000 N 2.444280250000 -2.802569770000 0.191018440000 14.003074004430 C 0.323608420000 -1.094368420000 0.616977970000 12.000000000000 H -2.225848680000 -4.894634620000 -1.716466440000 1.007825032230 H -4.981652950000 -3.294848050000 -2.352849620000 1.007825032230 H -5.418976820000 1.009745530000 -0.799594610000 1.007825032230 H 0.689673460000 5.066045860000 1.375929680000 1.007825032230 H 1.356283000000 1.552839230000 -2.404103470000 1.007825032230 H 5.468541870000 2.346613690000 0.244287140000 1.007825032230 H 6.413744080000 -2.231370820000 0.546076540000 1.007825032230 H 2.461657140000 -4.670634820000 0.631374370000 1.007825032230 H -0.017520690000 -0.966951460000 2.667389510000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.05559 B = 0.00669 C = 0.00605 [cm^-1] Rotational constants: A = 1666.42811 B = 200.70298 C = 181.32903 [MHz] Nuclear repulsion = 799.104412188287370 Charge = 3 Multiplicity = 1 Electrons = 96 Nalpha = 48 Nbeta = 48 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPP Blend: DEF2-TZVPP Number of shells: 180 Number of basis functions: 486 Number of Cartesian functions: 554 Spherical Harmonics?: true Max angular momentum: 3 Core potential: DEF2-TZVPP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1068407 Total Blocks = 7181 Max Points = 256 Max Functions = 417 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 6, 8, 10 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 4, 7, 9, 11 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 5 entry I line 4980 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 12-20 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 5.271 GiB; user supplied 5.271 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 5398 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 13.6548 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPP AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 350 Number of basis functions: 1140 Number of Cartesian functions: 1399 Spherical Harmonics?: true Max angular momentum: 5 Cached 50.0% of DFT collocation blocks in 4.356 [GiB]. Minimum eigenvalue in the overlap matrix is 5.0070881595E-05. Reciprocal condition number of the overlap matrix is 4.5612903492E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 486 486 ------------------------- Total 486 486 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -765.60825302886656 -7.65608e+02 0.00000e+00 @DF-RKS iter 1: -766.03971444598824 -4.31461e-01 1.96652e-03 DIIS/ADIIS @DF-RKS iter 2: -766.17183402053524 -1.32120e-01 1.59965e-03 DIIS/ADIIS @DF-RKS iter 3: -766.36285556364169 -1.91022e-01 3.45085e-04 DIIS/ADIIS @DF-RKS iter 4: -766.37356739651023 -1.07118e-02 1.12623e-04 DIIS/ADIIS @DF-RKS iter 5: -766.37472426111719 -1.15686e-03 3.74430e-05 DIIS @DF-RKS iter 6: -766.37484836674696 -1.24106e-04 6.33775e-06 DIIS @DF-RKS iter 7: -766.37485556554839 -7.19880e-06 2.20527e-06 DIIS @DF-RKS iter 8: -766.37485685514537 -1.28960e-06 1.01002e-06 DIIS @DF-RKS iter 9: -766.37485726130137 -4.06156e-07 4.94359e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 95.9999970929 ; deviation = -2.907e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.007317 2A -14.992022 3A -14.991692 4A -14.979178 5A -14.978028 6A -10.932732 7A -10.925004 8A -10.884426 9A -10.883574 10A -10.862407 11A -7.416737 12A -5.439553 13A -5.424911 14A -5.421722 15A -2.473815 16A -2.469297 17A -2.466900 18A -2.454264 19A -2.454141 20A -1.655003 21A -1.624216 22A -1.581850 23A -1.520343 24A -1.498662 25A -1.407860 26A -1.308371 27A -1.291672 28A -1.247640 29A -1.230779 30A -1.205921 31A -1.177925 32A -1.172355 33A -1.134294 34A -1.122267 35A -1.089057 36A -1.085278 37A -1.074739 38A -1.039429 39A -1.026651 40A -1.015542 41A -0.982097 42A -0.963079 43A -0.943394 44A -0.937916 45A -0.869589 46A -0.842966 47A -0.782515 48A -0.779590 Virtual: 49A -0.490265 50A -0.430898 51A -0.411820 52A -0.399969 53A -0.343844 54A -0.325969 55A -0.303431 56A -0.292399 57A -0.289648 58A -0.281240 59A -0.273107 60A -0.262436 61A -0.254508 62A -0.247241 63A -0.232025 64A -0.226882 65A -0.213704 66A -0.195735 67A -0.191374 68A -0.175986 69A -0.163015 70A -0.157886 71A -0.152499 72A -0.147741 73A -0.138763 74A -0.133566 75A -0.126875 76A -0.123205 77A -0.112736 78A -0.107085 79A -0.106213 80A -0.096858 81A -0.092391 82A -0.077637 83A -0.069187 84A -0.066992 85A -0.062731 86A -0.050820 87A -0.037934 88A -0.025751 89A -0.021712 90A -0.007757 91A 0.006685 92A 0.013926 93A 0.023754 94A 0.029821 95A 0.042205 96A 0.048261 97A 0.057910 98A 0.062961 99A 0.064826 100A 0.076446 101A 0.083940 102A 0.089372 103A 0.091522 104A 0.108999 105A 0.115897 106A 0.119870 107A 0.123521 108A 0.134677 109A 0.146938 110A 0.158873 111A 0.163735 112A 0.172884 113A 0.178817 114A 0.195271 115A 0.196484 116A 0.206574 117A 0.226651 118A 0.238597 119A 0.243788 120A 0.263841 121A 0.272450 122A 0.281910 123A 0.303373 124A 0.319942 125A 0.324116 126A 0.342110 127A 0.348732 128A 0.354184 129A 0.371393 130A 0.390077 131A 0.392897 132A 0.402786 133A 0.409267 134A 0.424752 135A 0.427520 136A 0.443541 137A 0.453113 138A 0.471800 139A 0.486200 140A 0.506017 141A 0.515593 142A 0.522003 143A 0.526521 144A 0.529091 145A 0.533796 146A 0.560073 147A 0.571716 148A 0.576007 149A 0.584902 150A 0.592734 151A 0.608747 152A 0.620326 153A 0.623792 154A 0.634031 155A 0.656894 156A 0.665385 157A 0.675644 158A 0.701557 159A 0.707465 160A 0.709055 161A 0.721977 162A 0.745524 163A 0.759200 164A 0.778985 165A 0.784478 166A 0.801930 167A 0.813327 168A 0.817430 169A 0.825931 170A 0.841000 171A 0.846169 172A 0.861066 173A 0.870477 174A 0.874267 175A 0.887976 176A 0.904918 177A 0.913858 178A 0.925585 179A 0.934519 180A 0.941490 181A 0.949296 182A 0.958293 183A 0.963563 184A 0.980572 185A 0.985915 186A 0.998499 187A 1.021207 188A 1.026014 189A 1.029448 190A 1.038330 191A 1.048062 192A 1.053870 193A 1.059639 194A 1.080740 195A 1.090327 196A 1.100041 197A 1.121167 198A 1.122968 199A 1.132576 200A 1.154002 201A 1.160775 202A 1.171283 203A 1.172634 204A 1.190338 205A 1.204910 206A 1.223981 207A 1.245106 208A 1.257797 209A 1.269697 210A 1.274372 211A 1.301879 212A 1.302808 213A 1.342004 214A 1.355981 215A 1.356205 216A 1.368067 217A 1.386933 218A 1.416449 219A 1.420519 220A 1.443480 221A 1.458700 222A 1.474821 223A 1.497520 224A 1.505035 225A 1.529114 226A 1.560007 227A 1.569219 228A 1.615566 229A 1.623457 230A 1.643442 231A 1.682555 232A 1.698782 233A 1.732720 234A 1.753738 235A 1.804324 236A 1.822277 237A 1.834076 238A 1.847543 239A 1.869304 240A 1.886706 241A 1.904993 242A 1.922869 243A 1.943558 244A 1.987344 245A 2.007212 246A 2.042566 247A 2.075789 248A 2.084220 249A 2.129911 250A 2.138328 251A 2.166666 252A 2.196865 253A 2.241015 254A 2.263957 255A 2.270204 256A 2.306363 257A 2.309139 258A 2.321467 259A 2.341030 260A 2.351241 261A 2.369403 262A 2.383617 263A 2.411033 264A 2.437373 265A 2.449758 266A 2.461650 267A 2.470150 268A 2.487313 269A 2.494773 270A 2.502817 271A 2.524017 272A 2.528602 273A 2.564329 274A 2.573881 275A 2.591721 276A 2.599776 277A 2.610792 278A 2.613976 279A 2.627724 280A 2.641492 281A 2.646308 282A 2.653666 283A 2.674109 284A 2.689396 285A 2.693318 286A 2.696270 287A 2.699308 288A 2.710489 289A 2.721277 290A 2.731026 291A 2.747210 292A 2.755238 293A 2.764576 294A 2.773056 295A 2.788807 296A 2.794860 297A 2.810071 298A 2.823402 299A 2.828289 300A 2.843037 301A 2.857865 302A 2.870488 303A 2.887921 304A 2.911609 305A 2.913925 306A 2.922035 307A 2.938491 308A 2.943933 309A 2.961306 310A 2.971263 311A 2.980372 312A 2.997777 313A 3.010530 314A 3.022122 315A 3.027146 316A 3.034255 317A 3.045054 318A 3.066518 319A 3.072056 320A 3.084284 321A 3.104374 322A 3.130729 323A 3.148795 324A 3.165673 325A 3.173736 326A 3.186911 327A 3.201386 328A 3.211692 329A 3.228280 330A 3.240901 331A 3.248054 332A 3.256422 333A 3.270990 334A 3.283682 335A 3.301953 336A 3.313255 337A 3.332483 338A 3.351813 339A 3.374489 340A 3.388577 341A 3.407727 342A 3.423509 343A 3.447212 344A 3.451306 345A 3.456885 346A 3.468013 347A 3.478435 348A 3.502763 349A 3.512410 350A 3.523294 351A 3.542679 352A 3.557264 353A 3.577859 354A 3.584479 355A 3.606206 356A 3.623038 357A 3.639202 358A 3.650592 359A 3.655406 360A 3.679296 361A 3.688991 362A 3.704727 363A 3.712711 364A 3.734432 365A 3.746661 366A 3.760248 367A 3.773590 368A 3.776658 369A 3.787020 370A 3.813941 371A 3.831216 372A 3.839293 373A 3.858742 374A 3.868775 375A 3.888728 376A 3.909135 377A 3.913034 378A 3.930958 379A 3.963429 380A 3.986398 381A 3.996441 382A 4.046174 383A 4.079073 384A 4.088157 385A 4.122566 386A 4.155925 387A 4.164971 388A 4.177708 389A 4.208475 390A 4.213067 391A 4.227040 392A 4.235573 393A 4.257897 394A 4.281099 395A 4.303280 396A 4.305513 397A 4.319062 398A 4.347344 399A 4.359741 400A 4.385411 401A 4.394796 402A 4.418076 403A 4.419685 404A 4.443628 405A 4.466419 406A 4.475567 407A 4.513412 408A 4.521976 409A 4.539657 410A 4.544950 411A 4.580275 412A 4.593121 413A 4.602628 414A 4.627622 415A 4.640899 416A 4.669024 417A 4.724805 418A 4.738545 419A 4.757207 420A 4.766398 421A 4.794437 422A 4.806055 423A 4.826288 424A 4.859199 425A 4.861273 426A 4.896238 427A 4.903572 428A 4.928665 429A 4.953163 430A 4.965290 431A 4.978612 432A 5.000894 433A 5.022556 434A 5.048227 435A 5.052320 436A 5.072953 437A 5.095932 438A 5.108852 439A 5.122719 440A 5.134259 441A 5.175165 442A 5.179024 443A 5.205899 444A 5.227869 445A 5.230400 446A 5.275893 447A 5.287693 448A 5.324710 449A 5.340675 450A 5.349557 451A 5.381185 452A 5.398943 453A 5.447787 454A 5.507261 455A 5.543065 456A 5.575911 457A 5.677599 458A 5.706197 459A 5.719952 460A 5.814059 461A 5.841408 462A 5.905801 463A 5.923272 464A 6.062528 465A 6.183151 466A 6.218744 467A 6.277989 468A 6.322877 469A 6.329385 470A 6.374968 471A 6.435873 472A 22.444570 473A 22.688885 474A 22.743783 475A 22.922744 476A 23.165418 477A 32.278346 478A 32.328109 479A 32.540510 480A 32.673334 481A 32.808906 482A 34.313493 483A 34.353807 484A 34.671855 485A 42.559024 486A 119.312439 Final Occupation by Irrep: A DOCC [ 48 ] NA [ 48 ] NB [ 48 ] @DF-RKS Final Energy: -766.37485726130137 => Energetics <= Nuclear Repulsion Energy = 799.1044121882873696 One-Electron Energy = -2692.2435840589473628 Two-Electron Energy = 1186.8228386428093017 DFT Exchange-Correlation Energy = -60.0449506591185695 Empirical Dispersion Energy = -0.0135733743321737 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -766.3748572613013721 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the WB97X-D density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 111.4255361 -113.2032619 -1.7777258 Dipole Y : -141.6138418 143.1238110 1.5099692 Dipole Z : -39.6988098 40.1039441 0.4051343 Magnitude : 2.3673719 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -1275.9380598 1276.4633317 0.5252719 Quadrupole XY : 741.7735599 -756.3554202 -14.5818602 Quadrupole XZ : 117.7014150 -115.4814834 2.2199316 Quadrupole YY : -1317.9908981 1312.2203006 -5.7705975 Quadrupole YZ : -307.9921002 318.7090915 10.7169913 Quadrupole ZZ : -178.2244553 126.9034081 -51.3210472 Traceless XX : -351.8869220 371.2676515 19.3807295 Traceless YY : -393.9397604 407.0246205 13.0848601 Traceless ZZ : 745.8266824 -778.2922720 -32.4655896 ------------------------------------------------------------------------------------ Mulliken Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 N 3.49251 3.49251 0.00000 0.01497 2 C 2.89808 2.89808 0.00000 0.20383 3 N 3.53684 3.53684 0.00000 -0.07369 4 C 2.94802 2.94802 0.00000 0.10396 5 I 12.21641 12.21641 0.00000 0.56717 6 N 3.52579 3.52579 0.00000 -0.05157 7 C 2.95584 2.95584 0.00000 0.08833 8 N 3.54715 3.54715 0.00000 -0.09430 9 C 2.85488 2.85488 0.00000 0.29024 10 N 3.57249 3.57249 0.00000 -0.14497 11 C 2.94434 2.94434 0.00000 0.11132 12 H 0.38056 0.38056 0.00000 0.23888 13 H 0.37690 0.37690 0.00000 0.24619 14 H 0.39470 0.39470 0.00000 0.21060 15 H 0.38817 0.38817 0.00000 0.22366 16 H 0.40560 0.40560 0.00000 0.18880 17 H 0.37990 0.37990 0.00000 0.24019 18 H 0.38526 0.38526 0.00000 0.22947 19 H 0.38489 0.38489 0.00000 0.23023 20 H 0.41166 0.41166 0.00000 0.17669 Total alpha = 48.00000, Total beta = 48.00000, Total charge = 3.00000 Lowdin Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 N 3.23173 3.23173 0.00000 0.53653 2 C 3.04240 3.04240 0.00000 -0.08479 3 N 3.30986 3.30986 0.00000 0.38028 4 C 3.21297 3.21297 0.00000 -0.42593 5 I 12.06989 12.06989 0.00000 0.86021 6 N 3.30661 3.30661 0.00000 0.38679 7 C 3.03245 3.03245 0.00000 -0.06490 8 N 3.29071 3.29071 0.00000 0.41858 9 C 2.95987 2.95987 0.00000 0.08026 10 N 3.29866 3.29866 0.00000 0.40267 11 C 3.02377 3.02377 0.00000 -0.04754 12 H 0.47013 0.47013 0.00000 0.05975 13 H 0.46622 0.46622 0.00000 0.06757 14 H 0.47394 0.47394 0.00000 0.05212 15 H 0.47541 0.47541 0.00000 0.04918 16 H 0.46556 0.46556 0.00000 0.06888 17 H 0.47469 0.47469 0.00000 0.05062 18 H 0.45877 0.45877 0.00000 0.08245 19 H 0.47990 0.47990 0.00000 0.04020 20 H 0.45646 0.45646 0.00000 0.08707 Total alpha = 48.00000, Total beta = 48.00000, Total charge = 3.00000 ==> Computing MBIS Charges <== Electron Count from Grid (Expected Number): 96.00003 (96.00000) Difference: 0.00003 Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3218, in run_scf_property oe.compute() RuntimeError: could not converge MBIS. desired 1e-08 but got 1.70247e-08 value for MBIS iterations iterations exceeded. allowed: 500 actual: 500 ids : {138804092} ------------------------------------- ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 07 November 2024 08:59AM Process ID: 2743 Host: openff-qca-qm-bw-rocket-6dd885c475-shfrh PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 15.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138804096', 'keywords': {'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvpp', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 2.0], [0, 11, 1.0], [0, 12, 1.0], [1, 2, 1.0], [1, 10, 1.0], [2, 3, 2.0], [2, 13, 1.0], [3, 4, 1.0], [3, 5, 1.0], [5, 6, 1.0], [5, 14, 1.0], [6, 7, 1.0], [6, 10, 1.0], [6, 15, 1.0], [7, 8, 2.0], [7, 16, 1.0], [8, 9, 1.0], [8, 17, 1.0], [9, 10, 1.0], [9, 18, 1.0], [10, 19, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N+:3]([H:14])=[C:4]([I:5])[N:6]([H:15])[C@@:7]2([H:16])[N+:8]([H:17])=[C:9]([H:18])[N:10]([H:19])[C@@:11]12[H:20])([H:12])[H:13]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-3.23837412, -3.72780748, -0.5862697, -2.11826314, -1.58307266, -0.29475497, -3.39565315, 0.46044168, 0.55626427, -2.52399665, 2.92119835, 0.44416532, -4.86463935, 5.72965169, 1.61926918, -0.26233424, 3.36385501, -0.44470947, 1.57313543, 1.45764219, -1.32354859, 3.8794767, 1.52870245, 0.18683594, 4.12661721, -0.50053271, 1.58901343, 2.27683447, -2.13183375, 1.22108664, 0.6713083, -1.30884284, -0.89210625, -2.33915464, -5.25048071, -1.34168442, -5.09866096, -4.01272264, -0.17392127, -5.21059636, 0.2538032, 1.16256409, 0.24598455, 5.20253316, -0.70137586, 1.97194812, 1.85088745, -3.29953252, 5.23363911, 2.88101369, 0.02553151, 5.6744248, -0.80723768, 2.89986133, 2.31739181, -3.91142381, 1.93322143, 1.0809121, -2.4157746, -2.5799101], 'id': 123755770, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N+:3]([H:14])=[C:4]([I:5])[N:6]([H:15])[C@@:7]2([H:16])[N+:8]([H:17])=[C:9]([H:18])[N:10]([H:19])[C@@:11]12[H:20])([H:12])[H:13]', 'molecular_formula': 'C5H9IN5', 'molecule_hash': 'e2f4e15f785879e80a85dfd5ff30c8c57af2eebf'}, 'molecular_charge': 3.0, 'molecular_multiplicity': 1, 'name': 'C5H9IN5', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'I', 'N', 'C', 'N', 'C', 'N', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-bw-rocket-6dd885c475-shfrh *** at Thu Nov 7 08:59:31 2024 => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPP Role: ORBITAL Keyword: BASIS atoms 1, 3, 6, 8, 10 entry N line 166 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvpp.gbs atoms 2, 4, 7, 9, 11 entry C line 133 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvpp.gbs atoms 5 entry I line 2322 (ECP: line 3601) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvpp.gbs atoms 12-20 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvpp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 15360 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -3.238374120000 -3.727807480000 -0.586269700000 14.003074004430 C -2.118263140000 -1.583072660000 -0.294754970000 12.000000000000 N -3.395653150000 0.460441680000 0.556264270000 14.003074004430 C -2.523996650000 2.921198350000 0.444165320000 12.000000000000 I -4.864639350000 5.729651690000 1.619269180000 126.904471900000 N -0.262334240000 3.363855010000 -0.444709470000 14.003074004430 C 1.573135430000 1.457642190000 -1.323548590000 12.000000000000 N 3.879476700000 1.528702450000 0.186835940000 14.003074004430 C 4.126617210000 -0.500532710000 1.589013430000 12.000000000000 N 2.276834470000 -2.131833750000 1.221086640000 14.003074004430 C 0.671308300000 -1.308842840000 -0.892106250000 12.000000000000 H -2.339154640000 -5.250480710000 -1.341684420000 1.007825032230 H -5.098660960000 -4.012722640000 -0.173921270000 1.007825032230 H -5.210596360000 0.253803200000 1.162564090000 1.007825032230 H 0.245984550000 5.202533160000 -0.701375860000 1.007825032230 H 1.971948120000 1.850887450000 -3.299532520000 1.007825032230 H 5.233639110000 2.881013690000 0.025531510000 1.007825032230 H 5.674424800000 -0.807237680000 2.899861330000 1.007825032230 H 2.317391810000 -3.911423810000 1.933221430000 1.007825032230 H 1.080912100000 -2.415774600000 -2.579910100000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04790 B = 0.00718 C = 0.00648 [cm^-1] Rotational constants: A = 1436.04495 B = 215.20397 C = 194.35607 [MHz] Nuclear repulsion = 801.966585746427427 Charge = 3 Multiplicity = 1 Electrons = 96 Nalpha = 48 Nbeta = 48 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPP Blend: DEF2-TZVPP Number of shells: 180 Number of basis functions: 486 Number of Cartesian functions: 554 Spherical Harmonics?: true Max angular momentum: 3 Core potential: DEF2-TZVPP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1069684 Total Blocks = 7197 Max Points = 256 Max Functions = 423 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 6, 8, 10 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 4, 7, 9, 11 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 5 entry I line 4980 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 12-20 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 5.297 GiB; user supplied 5.297 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 5423 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 13.2382 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPP AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 350 Number of basis functions: 1140 Number of Cartesian functions: 1399 Spherical Harmonics?: true Max angular momentum: 5 Cached 50.0% of DFT collocation blocks in 4.395 [GiB]. Minimum eigenvalue in the overlap matrix is 2.8510212916E-05. Reciprocal condition number of the overlap matrix is 2.6697900724E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 486 486 ------------------------- Total 486 486 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -765.48403479253682 -7.65484e+02 0.00000e+00 @DF-RKS iter 1: -766.06033750728670 -5.76303e-01 1.97347e-03 DIIS/ADIIS @DF-RKS iter 2: -766.19551299800776 -1.35175e-01 1.59316e-03 DIIS/ADIIS @DF-RKS iter 3: -766.38484645482583 -1.89333e-01 3.29505e-04 DIIS/ADIIS @DF-RKS iter 4: -766.39447833406939 -9.63188e-03 1.15038e-04 DIIS/ADIIS @DF-RKS iter 5: -766.39567253526036 -1.19420e-03 3.73601e-05 DIIS @DF-RKS iter 6: -766.39579854478995 -1.26010e-04 6.73687e-06 DIIS @DF-RKS iter 7: -766.39580638440918 -7.83962e-06 2.06987e-06 DIIS @DF-RKS iter 8: -766.39580777941308 -1.39500e-06 9.25142e-07 DIIS @DF-RKS iter 9: -766.39580820076117 -4.21348e-07 3.25164e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 95.9999998407 ; deviation = -1.593e-07 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.007497 2A -14.991528 3A -14.987880 4A -14.976127 5A -14.970176 6A -10.931133 7A -10.924074 8A -10.882776 9A -10.880873 10A -10.866717 11A -7.416458 12A -5.439359 13A -5.424475 14A -5.421506 15A -2.473539 16A -2.468957 17A -2.466752 18A -2.453905 19A -2.453802 20A -1.651692 21A -1.620828 22A -1.580044 23A -1.521527 24A -1.494892 25A -1.401631 26A -1.314199 27A -1.295730 28A -1.247637 29A -1.230269 30A -1.195064 31A -1.186415 32A -1.164604 33A -1.143179 34A -1.114622 35A -1.089788 36A -1.075689 37A -1.060558 38A -1.048448 39A -1.031707 40A -1.006198 41A -0.985511 42A -0.966975 43A -0.950800 44A -0.939300 45A -0.868576 46A -0.839031 47A -0.782383 48A -0.780207 Virtual: 49A -0.496641 50A -0.425075 51A -0.410761 52A -0.400265 53A -0.333689 54A -0.306964 55A -0.304449 56A -0.300834 57A -0.292765 58A -0.280152 59A -0.269589 60A -0.265500 61A -0.254256 62A -0.242565 63A -0.238021 64A -0.228120 65A -0.213358 66A -0.209391 67A -0.191718 68A -0.180256 69A -0.173117 70A -0.168785 71A -0.157400 72A -0.148127 73A -0.139810 74A -0.131170 75A -0.122454 76A -0.115392 77A -0.107723 78A -0.106644 79A -0.098913 80A -0.093256 81A -0.091312 82A -0.084192 83A -0.071416 84A -0.065985 85A -0.060255 86A -0.048151 87A -0.032586 88A -0.022306 89A -0.013040 90A -0.001481 91A 0.009752 92A 0.027151 93A 0.030962 94A 0.034535 95A 0.041658 96A 0.048877 97A 0.056958 98A 0.062536 99A 0.073465 100A 0.076871 101A 0.084037 102A 0.091755 103A 0.097310 104A 0.101937 105A 0.105750 106A 0.114942 107A 0.129487 108A 0.137656 109A 0.147968 110A 0.152825 111A 0.162523 112A 0.170445 113A 0.179576 114A 0.183569 115A 0.195199 116A 0.207429 117A 0.216689 118A 0.230007 119A 0.237486 120A 0.245589 121A 0.255267 122A 0.261359 123A 0.264917 124A 0.286413 125A 0.309160 126A 0.322396 127A 0.344523 128A 0.348910 129A 0.365936 130A 0.374626 131A 0.384039 132A 0.393657 133A 0.420462 134A 0.437833 135A 0.449765 136A 0.453839 137A 0.468461 138A 0.485323 139A 0.500065 140A 0.513241 141A 0.523239 142A 0.525876 143A 0.536973 144A 0.542085 145A 0.547246 146A 0.565419 147A 0.567605 148A 0.575384 149A 0.586798 150A 0.587620 151A 0.601164 152A 0.629867 153A 0.641808 154A 0.645040 155A 0.651866 156A 0.661140 157A 0.673166 158A 0.687670 159A 0.715461 160A 0.724645 161A 0.732222 162A 0.741604 163A 0.751085 164A 0.786939 165A 0.805877 166A 0.811194 167A 0.813966 168A 0.831401 169A 0.833300 170A 0.838400 171A 0.848327 172A 0.851242 173A 0.867099 174A 0.877591 175A 0.880107 176A 0.902587 177A 0.915063 178A 0.916818 179A 0.929309 180A 0.942887 181A 0.955801 182A 0.962248 183A 0.967655 184A 0.983057 185A 0.986271 186A 0.991673 187A 1.017785 188A 1.023935 189A 1.031296 190A 1.037342 191A 1.046184 192A 1.056872 193A 1.061930 194A 1.067283 195A 1.084762 196A 1.093018 197A 1.101070 198A 1.111810 199A 1.122485 200A 1.128454 201A 1.139662 202A 1.149485 203A 1.158061 204A 1.173869 205A 1.191850 206A 1.221325 207A 1.236049 208A 1.248135 209A 1.260986 210A 1.270753 211A 1.280976 212A 1.317187 213A 1.335736 214A 1.343471 215A 1.346677 216A 1.374298 217A 1.384400 218A 1.411412 219A 1.430271 220A 1.442804 221A 1.449356 222A 1.474292 223A 1.505795 224A 1.512221 225A 1.547343 226A 1.587645 227A 1.594040 228A 1.623330 229A 1.633767 230A 1.654774 231A 1.657796 232A 1.728935 233A 1.739579 234A 1.765878 235A 1.799186 236A 1.831245 237A 1.833331 238A 1.854345 239A 1.869904 240A 1.885236 241A 1.887978 242A 1.904278 243A 1.946188 244A 2.025573 245A 2.029867 246A 2.042848 247A 2.064908 248A 2.115744 249A 2.125268 250A 2.134463 251A 2.192406 252A 2.214200 253A 2.236129 254A 2.242145 255A 2.277185 256A 2.293397 257A 2.307857 258A 2.332888 259A 2.335992 260A 2.338369 261A 2.347045 262A 2.369522 263A 2.377549 264A 2.413134 265A 2.430201 266A 2.443760 267A 2.449253 268A 2.469311 269A 2.495816 270A 2.509315 271A 2.515813 272A 2.544223 273A 2.550261 274A 2.567252 275A 2.579889 276A 2.594050 277A 2.597104 278A 2.615544 279A 2.618219 280A 2.644096 281A 2.646343 282A 2.664096 283A 2.684178 284A 2.687915 285A 2.691221 286A 2.692871 287A 2.702132 288A 2.712717 289A 2.720477 290A 2.735417 291A 2.746251 292A 2.750791 293A 2.763595 294A 2.769092 295A 2.776102 296A 2.784076 297A 2.796968 298A 2.809728 299A 2.823673 300A 2.828244 301A 2.858492 302A 2.865951 303A 2.873932 304A 2.891993 305A 2.899781 306A 2.933032 307A 2.953699 308A 2.957082 309A 2.965551 310A 2.969412 311A 2.986458 312A 2.992200 313A 3.012044 314A 3.028263 315A 3.037024 316A 3.042986 317A 3.057858 318A 3.068795 319A 3.070939 320A 3.110259 321A 3.125326 322A 3.140753 323A 3.143953 324A 3.165668 325A 3.183291 326A 3.187727 327A 3.196283 328A 3.209189 329A 3.219796 330A 3.229960 331A 3.234120 332A 3.249332 333A 3.267910 334A 3.292706 335A 3.300081 336A 3.304836 337A 3.337864 338A 3.354872 339A 3.366017 340A 3.380607 341A 3.391973 342A 3.408829 343A 3.421417 344A 3.432835 345A 3.438779 346A 3.453030 347A 3.472551 348A 3.489659 349A 3.497547 350A 3.532631 351A 3.546635 352A 3.553226 353A 3.563173 354A 3.584762 355A 3.603889 356A 3.611265 357A 3.631595 358A 3.645223 359A 3.660492 360A 3.670272 361A 3.689753 362A 3.703026 363A 3.709305 364A 3.721471 365A 3.728823 366A 3.741972 367A 3.766323 368A 3.784428 369A 3.800584 370A 3.805487 371A 3.820363 372A 3.824452 373A 3.844106 374A 3.876950 375A 3.886564 376A 3.907188 377A 3.931263 378A 3.937906 379A 3.970241 380A 3.976070 381A 3.985434 382A 4.028237 383A 4.032839 384A 4.100653 385A 4.119216 386A 4.130049 387A 4.151096 388A 4.170445 389A 4.206249 390A 4.224558 391A 4.238787 392A 4.255293 393A 4.261740 394A 4.268185 395A 4.284972 396A 4.309254 397A 4.323459 398A 4.334506 399A 4.356096 400A 4.358910 401A 4.370852 402A 4.397015 403A 4.415946 404A 4.441992 405A 4.469466 406A 4.477517 407A 4.485130 408A 4.516623 409A 4.524701 410A 4.554060 411A 4.556962 412A 4.584402 413A 4.622312 414A 4.640071 415A 4.654447 416A 4.677740 417A 4.685897 418A 4.713504 419A 4.746219 420A 4.758091 421A 4.777239 422A 4.807423 423A 4.839798 424A 4.852180 425A 4.863750 426A 4.879362 427A 4.895262 428A 4.897061 429A 4.923460 430A 4.958580 431A 4.979566 432A 5.002552 433A 5.011919 434A 5.043431 435A 5.079488 436A 5.099944 437A 5.110889 438A 5.123680 439A 5.134418 440A 5.146864 441A 5.161698 442A 5.178082 443A 5.199964 444A 5.227702 445A 5.244449 446A 5.261767 447A 5.276072 448A 5.287952 449A 5.325548 450A 5.352451 451A 5.360299 452A 5.408713 453A 5.410263 454A 5.461280 455A 5.518597 456A 5.576532 457A 5.676105 458A 5.701199 459A 5.717375 460A 5.824176 461A 5.850066 462A 5.884531 463A 5.964965 464A 6.110502 465A 6.164946 466A 6.234422 467A 6.267027 468A 6.315591 469A 6.391053 470A 6.393308 471A 6.486217 472A 22.493841 473A 22.656882 474A 22.738265 475A 22.911351 476A 23.201382 477A 32.305937 478A 32.487135 479A 32.522743 480A 32.672892 481A 32.764183 482A 34.312726 483A 34.354056 484A 34.663172 485A 42.556512 486A 119.312087 Final Occupation by Irrep: A DOCC [ 48 ] NA [ 48 ] NB [ 48 ] @DF-RKS Final Energy: -766.39580820076117 => Energetics <= Nuclear Repulsion Energy = 801.9665857464274268 One-Electron Energy = -2698.0932726977457605 Two-Electron Energy = 1189.7941345357828595 DFT Exchange-Correlation Energy = -60.0495797694571039 Empirical Dispersion Energy = -0.0136760157685876 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -766.3958082007611665 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the WB97X-D density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 110.6948813 -112.5476407 -1.8527594 Dipole Y : -137.9886331 139.4037497 1.4151166 Dipole Z : -41.2877582 42.0755511 0.7877929 Magnitude : 2.4608718 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -1205.5344591 1201.4305335 -4.1039256 Quadrupole XY : 607.5733533 -614.7520016 -7.1786484 Quadrupole XZ : 140.0967322 -141.6635370 -1.5668047 Quadrupole YY : -1248.5895875 1241.9429373 -6.6466502 Quadrupole YZ : -213.7499842 218.2710052 4.5210210 Quadrupole ZZ : -196.4063564 147.6933603 -48.7129961 Traceless XX : -322.0243248 337.7415898 15.7172650 Traceless YY : -365.0794532 378.2539936 13.1745404 Traceless ZZ : 687.1037780 -715.9955834 -28.8918054 ------------------------------------------------------------------------------------ Mulliken Charges: (a.u.) Center Symbol Alpha Beta Spin --- 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 commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	MLPepper RECAP Optimized Fragments v1.0 Add Iodines
Dataset Type	singlepoint
UTC Datetime	2024-11-07 22:40 UTC

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

`ResultRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
wb97x-d/def2-tzvpp	6126	0	0	5	0	0	0
wb97x-d/def2-tzvpp/ddx-water	6131	0	0	0	0	0	0

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 07 November 2024 12:37PM Process ID: 2075 Host: openff-qca-qm-bw-rocket-6dd885c475-67cnm PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 15.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138804106', 'keywords': {'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvpp', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 2.0], [0, 11, 1.0], [0, 12, 1.0], [1, 2, 1.0], [1, 10, 1.0], [2, 3, 2.0], [2, 13, 1.0], [3, 4, 1.0], [3, 5, 1.0], [5, 6, 1.0], [5, 14, 1.0], [6, 7, 1.0], [6, 10, 1.0], [6, 15, 1.0], [7, 8, 2.0], [7, 16, 1.0], [8, 9, 1.0], [8, 17, 1.0], [9, 10, 1.0], [9, 18, 1.0], [10, 19, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N+:3]([H:14])=[C:4]([I:5])[N:6]([H:15])[C@:7]2([H:16])[N+:8]([H:17])=[C:9]([H:18])[N:10]([H:19])[C@@:11]12[H:20])([H:12])[H:13]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-3.17061763, -3.45209605, -1.19985266, -2.19158623, -1.27851885, -0.74204709, -3.60912769, 0.75449951, 0.00032113, -2.62861683, 3.11556647, 0.61178563, -4.99493021, 6.12364913, 0.70554666, -0.20794447, 3.28211174, 1.17156318, 1.20539423, 0.91867605, 1.35545366, 3.95683021, 0.90461371, 1.17127671, 4.62158514, -1.17521934, -0.03297834, 2.67177205, -2.3519704, -1.09325744, 0.54887503, -0.59596572, -1.01316186, -2.09188676, -4.93840274, -1.75902838, -5.05414111, -3.82301055, -1.02435226, -5.5316416, 0.648541, -0.07003528, 0.50928235, 4.96391241, 1.77022557, 0.65106414, -0.0649283, 3.09885752, 5.15275797, 1.86063161, 2.33628118, 6.5539961, -1.85357829, -0.15041645, 2.95499455, -3.6790491, -2.45065992, 0.65394076, 0.6405377, -2.68552155], 'id': 123755687, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N+:3]([H:14])=[C:4]([I:5])[N:6]([H:15])[C@:7]2([H:16])[N+:8]([H:17])=[C:9]([H:18])[N:10]([H:19])[C@@:11]12[H:20])([H:12])[H:13]', 'molecular_formula': 'C5H9IN5', 'molecule_hash': '8b09f6de404c7ac6dc67dbf524d5729ca501c0f5'}, 'molecular_charge': 3.0, 'molecular_multiplicity': 1, 'name': 'C5H9IN5', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'I', 'N', 'C', 'N', 'C', 'N', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-bw-rocket-6dd885c475-67cnm *** at Thu Nov 7 12:37:03 2024 => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPP Role: ORBITAL Keyword: BASIS atoms 1, 3, 6, 8, 10 entry N line 166 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvpp.gbs atoms 2, 4, 7, 9, 11 entry C line 133 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvpp.gbs atoms 5 entry I line 2322 (ECP: line 3601) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvpp.gbs atoms 12-20 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvpp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 15360 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -3.170617630000 -3.452096050000 -1.199852660000 14.003074004430 C -2.191586230000 -1.278518850000 -0.742047090000 12.000000000000 N -3.609127690000 0.754499510000 0.000321130000 14.003074004430 C -2.628616830000 3.115566470000 0.611785630000 12.000000000000 I -4.994930210000 6.123649130000 0.705546660000 126.904471900000 N -0.207944470000 3.282111740000 1.171563180000 14.003074004430 C 1.205394230000 0.918676050000 1.355453660000 12.000000000000 N 3.956830210000 0.904613710000 1.171276710000 14.003074004430 C 4.621585140000 -1.175219340000 -0.032978340000 12.000000000000 N 2.671772050000 -2.351970400000 -1.093257440000 14.003074004430 C 0.548875030000 -0.595965720000 -1.013161860000 12.000000000000 H -2.091886760000 -4.938402740000 -1.759028380000 1.007825032230 H -5.054141110000 -3.823010550000 -1.024352260000 1.007825032230 H -5.531641600000 0.648541000000 -0.070035280000 1.007825032230 H 0.509282350000 4.963912410000 1.770225570000 1.007825032230 H 0.651064140000 -0.064928300000 3.098857520000 1.007825032230 H 5.152757970000 1.860631610000 2.336281180000 1.007825032230 H 6.553996100000 -1.853578290000 -0.150416450000 1.007825032230 H 2.954994550000 -3.679049100000 -2.450659920000 1.007825032230 H 0.653940760000 0.640537700000 -2.685521550000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.05559 B = 0.00669 C = 0.00605 [cm^-1] Rotational constants: A = 1666.40485 B = 200.70447 C = 181.33024 [MHz] Nuclear repulsion = 799.105209355322700 Charge = 3 Multiplicity = 1 Electrons = 96 Nalpha = 48 Nbeta = 48 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPP Blend: DEF2-TZVPP Number of shells: 180 Number of basis functions: 486 Number of Cartesian functions: 554 Spherical Harmonics?: true Max angular momentum: 3 Core potential: DEF2-TZVPP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1068405 Total Blocks = 7175 Max Points = 256 Max Functions = 417 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 6, 8, 10 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 4, 7, 9, 11 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 5 entry I line 4980 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 12-20 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 5.274 GiB; user supplied 5.274 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 5400 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 13.6158 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPP AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 350 Number of basis functions: 1140 Number of Cartesian functions: 1399 Spherical Harmonics?: true Max angular momentum: 5 Cached 50.0% of DFT collocation blocks in 4.399 [GiB]. Minimum eigenvalue in the overlap matrix is 5.0074652125E-05. Reciprocal condition number of the overlap matrix is 4.5616309421E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 486 486 ------------------------- Total 486 486 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -765.60840643453685 -7.65608e+02 0.00000e+00 @DF-RKS iter 1: -766.03970087602363 -4.31294e-01 1.96655e-03 DIIS/ADIIS @DF-RKS iter 2: -766.17181336440490 -1.32112e-01 1.59971e-03 DIIS/ADIIS @DF-RKS iter 3: -766.36285343114446 -1.91040e-01 3.45112e-04 DIIS/ADIIS @DF-RKS iter 4: -766.37356706344042 -1.07136e-02 1.12626e-04 DIIS/ADIIS @DF-RKS iter 5: -766.37472397399415 -1.15691e-03 3.74418e-05 DIIS @DF-RKS iter 6: -766.37484806797238 -1.24094e-04 6.33788e-06 DIIS @DF-RKS iter 7: -766.37485526453668 -7.19656e-06 2.20496e-06 DIIS @DF-RKS iter 8: -766.37485655338844 -1.28885e-06 1.00978e-06 DIIS @DF-RKS iter 9: -766.37485695927239 -4.05884e-07 4.94161e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 95.9999970928 ; deviation = -2.907e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.007317 2A -14.992021 3A -14.991693 4A -14.979179 5A -14.978028 6A -10.932733 7A -10.925003 8A -10.884426 9A -10.883573 10A -10.862408 11A -7.416736 12A -5.439552 13A -5.424910 14A -5.421722 15A -2.473814 16A -2.469296 17A -2.466899 18A -2.454263 19A -2.454140 20A -1.655005 21A -1.624218 22A -1.581850 23A -1.520345 24A -1.498663 25A -1.407861 26A -1.308372 27A -1.291673 28A -1.247640 29A -1.230780 30A -1.205920 31A -1.177925 32A -1.172357 33A -1.134295 34A -1.122268 35A -1.089060 36A -1.085278 37A -1.074739 38A -1.039431 39A -1.026653 40A -1.015543 41A -0.982097 42A -0.963078 43A -0.943397 44A -0.937913 45A -0.869590 46A -0.842966 47A -0.782514 48A -0.779590 Virtual: 49A -0.490265 50A -0.430900 51A -0.411819 52A -0.399968 53A -0.343847 54A -0.325969 55A -0.303429 56A -0.292399 57A -0.289649 58A -0.281240 59A -0.273108 60A -0.262436 61A -0.254508 62A -0.247241 63A -0.232024 64A -0.226881 65A -0.213702 66A -0.195736 67A -0.191373 68A -0.175990 69A -0.163013 70A -0.157888 71A -0.152498 72A -0.147739 73A -0.138763 74A -0.133565 75A -0.126876 76A -0.123207 77A -0.112735 78A -0.107086 79A -0.106214 80A -0.096858 81A -0.092391 82A -0.077637 83A -0.069186 84A -0.066995 85A -0.062733 86A -0.050820 87A -0.037933 88A -0.025749 89A -0.021709 90A -0.007755 91A 0.006683 92A 0.013928 93A 0.023755 94A 0.029820 95A 0.042207 96A 0.048260 97A 0.057910 98A 0.062960 99A 0.064825 100A 0.076447 101A 0.083941 102A 0.089373 103A 0.091524 104A 0.108998 105A 0.115893 106A 0.119873 107A 0.123521 108A 0.134678 109A 0.146937 110A 0.158875 111A 0.163732 112A 0.172883 113A 0.178821 114A 0.195273 115A 0.196483 116A 0.206575 117A 0.226650 118A 0.238597 119A 0.243782 120A 0.263837 121A 0.272448 122A 0.281910 123A 0.303376 124A 0.319942 125A 0.324114 126A 0.342101 127A 0.348731 128A 0.354194 129A 0.371392 130A 0.390079 131A 0.392897 132A 0.402787 133A 0.409266 134A 0.424756 135A 0.427519 136A 0.443541 137A 0.453115 138A 0.471802 139A 0.486197 140A 0.506011 141A 0.515592 142A 0.522004 143A 0.526522 144A 0.529092 145A 0.533792 146A 0.560073 147A 0.571717 148A 0.576006 149A 0.584901 150A 0.592733 151A 0.608747 152A 0.620327 153A 0.623795 154A 0.634029 155A 0.656893 156A 0.665391 157A 0.675645 158A 0.701552 159A 0.707463 160A 0.709056 161A 0.721979 162A 0.745525 163A 0.759197 164A 0.778985 165A 0.784475 166A 0.801932 167A 0.813329 168A 0.817430 169A 0.825933 170A 0.840999 171A 0.846165 172A 0.861070 173A 0.870480 174A 0.874266 175A 0.887980 176A 0.904917 177A 0.913857 178A 0.925587 179A 0.934518 180A 0.941487 181A 0.949292 182A 0.958292 183A 0.963561 184A 0.980570 185A 0.985915 186A 0.998496 187A 1.021206 188A 1.026014 189A 1.029448 190A 1.038330 191A 1.048062 192A 1.053869 193A 1.059642 194A 1.080744 195A 1.090330 196A 1.100038 197A 1.121168 198A 1.122967 199A 1.132571 200A 1.154003 201A 1.160784 202A 1.171278 203A 1.172637 204A 1.190334 205A 1.204917 206A 1.223983 207A 1.245100 208A 1.257794 209A 1.269701 210A 1.274365 211A 1.301892 212A 1.302813 213A 1.342010 214A 1.355979 215A 1.356201 216A 1.368075 217A 1.386934 218A 1.416453 219A 1.420513 220A 1.443494 221A 1.458706 222A 1.474822 223A 1.497520 224A 1.505039 225A 1.529112 226A 1.560010 227A 1.569222 228A 1.615570 229A 1.623463 230A 1.643434 231A 1.682554 232A 1.698777 233A 1.732722 234A 1.753730 235A 1.804327 236A 1.822282 237A 1.834074 238A 1.847533 239A 1.869300 240A 1.886704 241A 1.905004 242A 1.922869 243A 1.943557 244A 1.987341 245A 2.007212 246A 2.042561 247A 2.075795 248A 2.084212 249A 2.129916 250A 2.138321 251A 2.166667 252A 2.196855 253A 2.241012 254A 2.263961 255A 2.270201 256A 2.306360 257A 2.309137 258A 2.321467 259A 2.341029 260A 2.351240 261A 2.369408 262A 2.383614 263A 2.411041 264A 2.437377 265A 2.449760 266A 2.461650 267A 2.470155 268A 2.487308 269A 2.494774 270A 2.502823 271A 2.524014 272A 2.528606 273A 2.564331 274A 2.573888 275A 2.591722 276A 2.599770 277A 2.610791 278A 2.613979 279A 2.627723 280A 2.641492 281A 2.646309 282A 2.653666 283A 2.674111 284A 2.689397 285A 2.693315 286A 2.696270 287A 2.699314 288A 2.710488 289A 2.721280 290A 2.731026 291A 2.747204 292A 2.755234 293A 2.764580 294A 2.773058 295A 2.788811 296A 2.794867 297A 2.810065 298A 2.823402 299A 2.828285 300A 2.843039 301A 2.857870 302A 2.870486 303A 2.887918 304A 2.911606 305A 2.913924 306A 2.922035 307A 2.938490 308A 2.943936 309A 2.961310 310A 2.971266 311A 2.980370 312A 2.997777 313A 3.010527 314A 3.022122 315A 3.027146 316A 3.034257 317A 3.045051 318A 3.066518 319A 3.072059 320A 3.084282 321A 3.104370 322A 3.130730 323A 3.148790 324A 3.165666 325A 3.173735 326A 3.186907 327A 3.201396 328A 3.211700 329A 3.228281 330A 3.240901 331A 3.248056 332A 3.256419 333A 3.270995 334A 3.283683 335A 3.301959 336A 3.313260 337A 3.332492 338A 3.351810 339A 3.374491 340A 3.388579 341A 3.407719 342A 3.423508 343A 3.447212 344A 3.451324 345A 3.456892 346A 3.468017 347A 3.478436 348A 3.502767 349A 3.512408 350A 3.523291 351A 3.542685 352A 3.557267 353A 3.577856 354A 3.584484 355A 3.606200 356A 3.623037 357A 3.639206 358A 3.650585 359A 3.655406 360A 3.679292 361A 3.688982 362A 3.704733 363A 3.712706 364A 3.734434 365A 3.746653 366A 3.760248 367A 3.773595 368A 3.776652 369A 3.787017 370A 3.813946 371A 3.831209 372A 3.839289 373A 3.858756 374A 3.868771 375A 3.888731 376A 3.909133 377A 3.913031 378A 3.930957 379A 3.963442 380A 3.986395 381A 3.996450 382A 4.046182 383A 4.079070 384A 4.088157 385A 4.122568 386A 4.155929 387A 4.164969 388A 4.177715 389A 4.208484 390A 4.213067 391A 4.227029 392A 4.235572 393A 4.257902 394A 4.281107 395A 4.303278 396A 4.305512 397A 4.319060 398A 4.347346 399A 4.359750 400A 4.385414 401A 4.394801 402A 4.418071 403A 4.419680 404A 4.443633 405A 4.466410 406A 4.475573 407A 4.513418 408A 4.521968 409A 4.539659 410A 4.544954 411A 4.580279 412A 4.593125 413A 4.602635 414A 4.627624 415A 4.640904 416A 4.669043 417A 4.724816 418A 4.738543 419A 4.757208 420A 4.766408 421A 4.794440 422A 4.806050 423A 4.826291 424A 4.859210 425A 4.861288 426A 4.896246 427A 4.903575 428A 4.928669 429A 4.953167 430A 4.965300 431A 4.978623 432A 5.000896 433A 5.022561 434A 5.048227 435A 5.052326 436A 5.072954 437A 5.095932 438A 5.108846 439A 5.122720 440A 5.134261 441A 5.175165 442A 5.179030 443A 5.205900 444A 5.227878 445A 5.230396 446A 5.275897 447A 5.287681 448A 5.324711 449A 5.340672 450A 5.349558 451A 5.381184 452A 5.398945 453A 5.447780 454A 5.507262 455A 5.543085 456A 5.575917 457A 5.677612 458A 5.706194 459A 5.719949 460A 5.814069 461A 5.841413 462A 5.905799 463A 5.923267 464A 6.062526 465A 6.183141 466A 6.218741 467A 6.277982 468A 6.322876 469A 6.329385 470A 6.374974 471A 6.435874 472A 22.444592 473A 22.688888 474A 22.743800 475A 22.922759 476A 23.165415 477A 32.278352 478A 32.328101 479A 32.540507 480A 32.673336 481A 32.808917 482A 34.313495 483A 34.353807 484A 34.671855 485A 42.559023 486A 119.312439 Final Occupation by Irrep: A DOCC [ 48 ] NA [ 48 ] NB [ 48 ] @DF-RKS Final Energy: -766.37485695927239 => Energetics <= Nuclear Repulsion Energy = 799.1052093553226996 One-Electron Energy = -2692.2451395494585995 Two-Electron Energy = 1186.8236059824459971 DFT Exchange-Correlation Energy = -60.0449593643770640 Empirical Dispersion Energy = -0.0135733832052900 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -766.3748569592723925 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the WB97X-D density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 112.4784479 -114.2545935 -1.7761456 Dipole Y : -145.1496746 146.7132232 1.5635486 Dipole Z : -18.0586466 18.1286854 0.0700388 Magnitude : 2.3673367 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -1292.8807777 1293.9741563 1.0933786 Quadrupole XY : 760.5018196 -775.5291969 -15.0273773 Quadrupole XZ : 33.9085511 -31.3134338 2.5951174 Quadrupole YY : -1321.6712746 1313.1788099 -8.4924647 Quadrupole YZ : -237.1448867 250.8618149 13.7169282 Quadrupole ZZ : -157.5898649 108.4221794 -49.1676855 Traceless XX : -368.8334720 388.7824411 19.9489691 Traceless YY : -397.6239689 407.9870947 10.3631259 Traceless ZZ : 766.4574409 -796.7695358 -30.3120950 ------------------------------------------------------------------------------------ Mulliken Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 N 3.49251 3.49251 0.00000 0.01498 2 C 2.89808 2.89808 0.00000 0.20383 3 N 3.53684 3.53684 0.00000 -0.07369 4 C 2.94802 2.94802 0.00000 0.10396 5 I 12.21642 12.21642 0.00000 0.56717 6 N 3.52578 3.52578 0.00000 -0.05157 7 C 2.95583 2.95583 0.00000 0.08834 8 N 3.54715 3.54715 0.00000 -0.09431 9 C 2.85488 2.85488 0.00000 0.29024 10 N 3.57249 3.57249 0.00000 -0.14497 11 C 2.94434 2.94434 0.00000 0.11131 12 H 0.38056 0.38056 0.00000 0.23888 13 H 0.37690 0.37690 0.00000 0.24619 14 H 0.39470 0.39470 0.00000 0.21060 15 H 0.38817 0.38817 0.00000 0.22365 16 H 0.40560 0.40560 0.00000 0.18880 17 H 0.37991 0.37991 0.00000 0.24019 18 H 0.38526 0.38526 0.00000 0.22947 19 H 0.38489 0.38489 0.00000 0.23023 20 H 0.41166 0.41166 0.00000 0.17669 Total alpha = 48.00000, Total beta = 48.00000, Total charge = 3.00000 Lowdin Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 N 3.23173 3.23173 0.00000 0.53653 2 C 3.04240 3.04240 0.00000 -0.08480 3 N 3.30986 3.30986 0.00000 0.38029 4 C 3.21297 3.21297 0.00000 -0.42594 5 I 12.06990 12.06990 0.00000 0.86021 6 N 3.30661 3.30661 0.00000 0.38679 7 C 3.03245 3.03245 0.00000 -0.06490 8 N 3.29071 3.29071 0.00000 0.41858 9 C 2.95987 2.95987 0.00000 0.08026 10 N 3.29866 3.29866 0.00000 0.40267 11 C 3.02377 3.02377 0.00000 -0.04754 12 H 0.47013 0.47013 0.00000 0.05975 13 H 0.46622 0.46622 0.00000 0.06757 14 H 0.47394 0.47394 0.00000 0.05212 15 H 0.47541 0.47541 0.00000 0.04918 16 H 0.46556 0.46556 0.00000 0.06888 17 H 0.47469 0.47469 0.00000 0.05062 18 H 0.45878 0.45878 0.00000 0.08245 19 H 0.47990 0.47990 0.00000 0.04021 20 H 0.45646 0.45646 0.00000 0.08707 Total alpha = 48.00000, Total beta = 48.00000, Total charge = 3.00000 ==> Computing MBIS Charges <== Electron Count from Grid (Expected Number): 96.00003 (96.00000) Difference: 0.00003 Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3218, in run_scf_property oe.compute() RuntimeError: could not converge MBIS. desired 1e-08 but got 1.70242e-08 value for MBIS iterations iterations exceeded. allowed: 500 actual: 500 ids : {138804106} ------------------------------------- ------------------------------------- count : 1 unknown_error QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 07 November 2024 12:37PM Process ID: 1651 Host: openff-qca-qm-bw-rocket-6dd885c475-v9cnn PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 15.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138804092', 'keywords': {'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvpp', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 2.0], [0, 11, 1.0], [0, 12, 1.0], [1, 2, 1.0], [1, 10, 1.0], [2, 3, 2.0], [2, 13, 1.0], [3, 4, 1.0], [3, 5, 1.0], [5, 6, 1.0], [5, 14, 1.0], [6, 7, 1.0], [6, 10, 1.0], [6, 15, 1.0], [7, 8, 2.0], [7, 16, 1.0], [8, 9, 1.0], [8, 17, 1.0], [9, 10, 1.0], [9, 18, 1.0], [10, 19, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N+:3]([H:14])=[C:4]([I:5])[N:6]([H:15])[C@@:7]2([H:16])[N+:8]([H:17])=[C:9]([H:18])[N:10]([H:19])[C@:11]12[H:20])([H:12])[H:13]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-3.2087502, -3.24990029, -1.59731436, -2.24602226, -1.27104718, -0.57269966, -3.53939438, 0.96128712, -0.37880117, -2.54774196, 3.17975404, 0.62370161, -4.95654319, 5.96691652, 1.66590655, -0.07291798, 3.39987421, 0.7897654, 1.44630904, 1.38916563, -0.33544918, 4.07734304, 1.02772849, 0.40726677, 4.53392881, -1.42364488, 0.39758454, 2.44428025, -2.80256977, 0.19101844, 0.32360842, -1.09436842, 0.61697797, -2.22584868, -4.89463462, -1.71646644, -4.98165295, -3.29484805, -2.35284962, -5.41897682, 1.00974553, -0.79959461, 0.68967346, 5.06604586, 1.37592968, 1.356283, 1.55283923, -2.40410347, 5.46854187, 2.34661369, 0.24428714, 6.41374408, -2.23137082, 0.54607654, 2.46165714, -4.67063482, 0.63137437, -0.01752069, -0.96695146, 2.66738951], 'id': 123755746, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[N+:1](=[C:2]1[N+:3]([H:14])=[C:4]([I:5])[N:6]([H:15])[C@@:7]2([H:16])[N+:8]([H:17])=[C:9]([H:18])[N:10]([H:19])[C@:11]12[H:20])([H:12])[H:13]', 'molecular_formula': 'C5H9IN5', 'molecule_hash': '9ab3fc24dc732edbb29b0500c88b3b930a2223d0'}, 'molecular_charge': 3.0, 'molecular_multiplicity': 1, 'name': 'C5H9IN5', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'I', 'N', 'C', 'N', 'C', 'N', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-bw-rocket-6dd885c475-v9cnn *** at Thu Nov 7 12:37:39 2024 => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian => Loading Basis Set <= Name: DEF2-TZVPP Role: ORBITAL Keyword: BASIS atoms 1, 3, 6, 8, 10 entry N line 166 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvpp.gbs atoms 2, 4, 7, 9, 11 entry C line 133 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvpp.gbs atoms 5 entry I line 2322 (ECP: line 3601) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvpp.gbs atoms 12-20 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvpp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 15360 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -3.208750200000 -3.249900290000 -1.597314360000 14.003074004430 C -2.246022260000 -1.271047180000 -0.572699660000 12.000000000000 N -3.539394380000 0.961287120000 -0.378801170000 14.003074004430 C -2.547741960000 3.179754040000 0.623701610000 12.000000000000 I -4.956543190000 5.966916520000 1.665906550000 126.904471900000 N -0.072917980000 3.399874210000 0.789765400000 14.003074004430 C 1.446309040000 1.389165630000 -0.335449180000 12.000000000000 N 4.077343040000 1.027728490000 0.407266770000 14.003074004430 C 4.533928810000 -1.423644880000 0.397584540000 12.000000000000 N 2.444280250000 -2.802569770000 0.191018440000 14.003074004430 C 0.323608420000 -1.094368420000 0.616977970000 12.000000000000 H -2.225848680000 -4.894634620000 -1.716466440000 1.007825032230 H -4.981652950000 -3.294848050000 -2.352849620000 1.007825032230 H -5.418976820000 1.009745530000 -0.799594610000 1.007825032230 H 0.689673460000 5.066045860000 1.375929680000 1.007825032230 H 1.356283000000 1.552839230000 -2.404103470000 1.007825032230 H 5.468541870000 2.346613690000 0.244287140000 1.007825032230 H 6.413744080000 -2.231370820000 0.546076540000 1.007825032230 H 2.461657140000 -4.670634820000 0.631374370000 1.007825032230 H -0.017520690000 -0.966951460000 2.667389510000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.05559 B = 0.00669 C = 0.00605 [cm^-1] Rotational constants: A = 1666.42811 B = 200.70298 C = 181.32903 [MHz] Nuclear repulsion = 799.104412188287370 Charge = 3 Multiplicity = 1 Electrons = 96 Nalpha = 48 Nbeta = 48 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPP Blend: DEF2-TZVPP Number of shells: 180 Number of basis functions: 486 Number of Cartesian functions: 554 Spherical Harmonics?: true Max angular momentum: 3 Core potential: DEF2-TZVPP Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1068408 Total Blocks = 7180 Max Points = 256 Max Functions = 417 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 6, 8, 10 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 4, 7, 9, 11 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 5 entry I line 4980 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 12-20 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 5.271 GiB; user supplied 5.271 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 5398 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 13.6548 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPP AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 350 Number of basis functions: 1140 Number of Cartesian functions: 1399 Spherical Harmonics?: true Max angular momentum: 5 Cached 50.0% of DFT collocation blocks in 4.376 [GiB]. Minimum eigenvalue in the overlap matrix is 5.0070881594E-05. Reciprocal condition number of the overlap matrix is 4.5612903491E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 486 486 ------------------------- Total 486 486 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -765.60818029014979 -7.65608e+02 0.00000e+00 @DF-RKS iter 1: -766.03973247917406 -4.31552e-01 1.96648e-03 DIIS/ADIIS @DF-RKS iter 2: -766.17187607959795 -1.32144e-01 1.59951e-03 DIIS/ADIIS @DF-RKS iter 3: -766.36286012650999 -1.90984e-01 3.45023e-04 DIIS/ADIIS @DF-RKS iter 4: -766.37356779312290 -1.07077e-02 1.12624e-04 DIIS/ADIIS @DF-RKS iter 5: -766.37472470557520 -1.15691e-03 3.74440e-05 DIIS @DF-RKS iter 6: -766.37484881786281 -1.24112e-04 6.33756e-06 DIIS @DF-RKS iter 7: -766.37485601634251 -7.19848e-06 2.20496e-06 DIIS @DF-RKS iter 8: -766.37485730583910 -1.28950e-06 1.00998e-06 DIIS @DF-RKS iter 9: -766.37485771195236 -4.06113e-07 4.93961e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 95.9999970929 ; deviation = -2.907e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.007317 2A -14.992022 3A -14.991692 4A -14.979178 5A -14.978028 6A -10.932732 7A -10.925004 8A -10.884426 9A -10.883574 10A -10.862407 11A -7.416737 12A -5.439553 13A -5.424911 14A -5.421722 15A -2.473815 16A -2.469297 17A -2.466900 18A -2.454264 19A -2.454141 20A -1.655003 21A -1.624216 22A -1.581850 23A -1.520343 24A -1.498662 25A -1.407860 26A -1.308371 27A -1.291672 28A -1.247640 29A -1.230779 30A -1.205921 31A -1.177925 32A -1.172355 33A -1.134294 34A -1.122267 35A -1.089057 36A -1.085278 37A -1.074739 38A -1.039429 39A -1.026651 40A -1.015542 41A -0.982097 42A -0.963079 43A -0.943394 44A -0.937916 45A -0.869589 46A -0.842966 47A -0.782515 48A -0.779590 Virtual: 49A -0.490265 50A -0.430898 51A -0.411820 52A -0.399969 53A -0.343844 54A -0.325969 55A -0.303431 56A -0.292398 57A -0.289648 58A -0.281240 59A -0.273107 60A -0.262436 61A -0.254508 62A -0.247241 63A -0.232025 64A -0.226882 65A -0.213704 66A -0.195735 67A -0.191374 68A -0.175986 69A -0.163015 70A -0.157886 71A -0.152499 72A -0.147741 73A -0.138763 74A -0.133566 75A -0.126875 76A -0.123205 77A -0.112736 78A -0.107085 79A -0.106213 80A -0.096858 81A -0.092391 82A -0.077637 83A -0.069187 84A -0.066992 85A -0.062731 86A -0.050820 87A -0.037934 88A -0.025751 89A -0.021712 90A -0.007757 91A 0.006685 92A 0.013926 93A 0.023754 94A 0.029821 95A 0.042205 96A 0.048261 97A 0.057910 98A 0.062961 99A 0.064826 100A 0.076446 101A 0.083940 102A 0.089372 103A 0.091522 104A 0.108999 105A 0.115897 106A 0.119870 107A 0.123521 108A 0.134677 109A 0.146938 110A 0.158873 111A 0.163735 112A 0.172884 113A 0.178817 114A 0.195271 115A 0.196484 116A 0.206574 117A 0.226651 118A 0.238597 119A 0.243788 120A 0.263841 121A 0.272450 122A 0.281910 123A 0.303373 124A 0.319942 125A 0.324116 126A 0.342110 127A 0.348732 128A 0.354184 129A 0.371393 130A 0.390077 131A 0.392897 132A 0.402786 133A 0.409267 134A 0.424752 135A 0.427520 136A 0.443541 137A 0.453113 138A 0.471800 139A 0.486200 140A 0.506017 141A 0.515593 142A 0.522003 143A 0.526521 144A 0.529091 145A 0.533796 146A 0.560073 147A 0.571716 148A 0.576007 149A 0.584902 150A 0.592734 151A 0.608747 152A 0.620326 153A 0.623792 154A 0.634031 155A 0.656894 156A 0.665385 157A 0.675644 158A 0.701557 159A 0.707465 160A 0.709055 161A 0.721977 162A 0.745524 163A 0.759200 164A 0.778985 165A 0.784478 166A 0.801930 167A 0.813327 168A 0.817430 169A 0.825931 170A 0.841000 171A 0.846169 172A 0.861066 173A 0.870477 174A 0.874267 175A 0.887976 176A 0.904918 177A 0.913858 178A 0.925585 179A 0.934519 180A 0.941491 181A 0.949296 182A 0.958293 183A 0.963563 184A 0.980572 185A 0.985915 186A 0.998499 187A 1.021207 188A 1.026014 189A 1.029448 190A 1.038330 191A 1.048062 192A 1.053870 193A 1.059639 194A 1.080740 195A 1.090327 196A 1.100041 197A 1.121167 198A 1.122968 199A 1.132576 200A 1.154002 201A 1.160775 202A 1.171283 203A 1.172634 204A 1.190338 205A 1.204910 206A 1.223981 207A 1.245106 208A 1.257797 209A 1.269697 210A 1.274372 211A 1.301879 212A 1.302808 213A 1.342004 214A 1.355981 215A 1.356205 216A 1.368067 217A 1.386933 218A 1.416449 219A 1.420519 220A 1.443480 221A 1.458700 222A 1.474821 223A 1.497520 224A 1.505035 225A 1.529114 226A 1.560007 227A 1.569219 228A 1.615566 229A 1.623457 230A 1.643442 231A 1.682555 232A 1.698782 233A 1.732720 234A 1.753738 235A 1.804324 236A 1.822277 237A 1.834076 238A 1.847543 239A 1.869304 240A 1.886706 241A 1.904993 242A 1.922869 243A 1.943558 244A 1.987344 245A 2.007212 246A 2.042566 247A 2.075789 248A 2.084220 249A 2.129911 250A 2.138328 251A 2.166666 252A 2.196865 253A 2.241015 254A 2.263957 255A 2.270204 256A 2.306363 257A 2.309139 258A 2.321467 259A 2.341030 260A 2.351241 261A 2.369403 262A 2.383617 263A 2.411033 264A 2.437373 265A 2.449758 266A 2.461650 267A 2.470150 268A 2.487313 269A 2.494773 270A 2.502817 271A 2.524017 272A 2.528602 273A 2.564329 274A 2.573881 275A 2.591721 276A 2.599776 277A 2.610792 278A 2.613976 279A 2.627724 280A 2.641492 281A 2.646308 282A 2.653666 283A 2.674109 284A 2.689396 285A 2.693318 286A 2.696270 287A 2.699308 288A 2.710489 289A 2.721277 290A 2.731026 291A 2.747210 292A 2.755238 293A 2.764576 294A 2.773056 295A 2.788807 296A 2.794860 297A 2.810071 298A 2.823402 299A 2.828289 300A 2.843037 301A 2.857865 302A 2.870488 303A 2.887921 304A 2.911609 305A 2.913925 306A 2.922035 307A 2.938491 308A 2.943933 309A 2.961306 310A 2.971263 311A 2.980372 312A 2.997777 313A 3.010530 314A 3.022122 315A 3.027146 316A 3.034255 317A 3.045054 318A 3.066518 319A 3.072056 320A 3.084284 321A 3.104374 322A 3.130729 323A 3.148795 324A 3.165673 325A 3.173736 326A 3.186911 327A 3.201386 328A 3.211692 329A 3.228280 330A 3.240901 331A 3.248054 332A 3.256422 333A 3.270990 334A 3.283682 335A 3.301953 336A 3.313255 337A 3.332483 338A 3.351813 339A 3.374489 340A 3.388577 341A 3.407727 342A 3.423509 343A 3.447212 344A 3.451306 345A 3.456885 346A 3.468013 347A 3.478435 348A 3.502763 349A 3.512410 350A 3.523294 351A 3.542679 352A 3.557264 353A 3.577859 354A 3.584479 355A 3.606206 356A 3.623038 357A 3.639202 358A 3.650592 359A 3.655406 360A 3.679296 361A 3.688991 362A 3.704727 363A 3.712711 364A 3.734432 365A 3.746661 366A 3.760248 367A 3.773590 368A 3.776658 369A 3.787020 370A 3.813941 371A 3.831216 372A 3.839293 373A 3.858742 374A 3.868775 375A 3.888728 376A 3.909135 377A 3.913034 378A 3.930958 379A 3.963429 380A 3.986398 381A 3.996441 382A 4.046174 383A 4.079073 384A 4.088157 385A 4.122566 386A 4.155925 387A 4.164971 388A 4.177708 389A 4.208475 390A 4.213067 391A 4.227040 392A 4.235573 393A 4.257897 394A 4.281099 395A 4.303280 396A 4.305513 397A 4.319062 398A 4.347344 399A 4.359741 400A 4.385411 401A 4.394796 402A 4.418076 403A 4.419685 404A 4.443628 405A 4.466419 406A 4.475567 407A 4.513412 408A 4.521976 409A 4.539657 410A 4.544950 411A 4.580275 412A 4.593121 413A 4.602628 414A 4.627622 415A 4.640899 416A 4.669024 417A 4.724805 418A 4.738545 419A 4.757207 420A 4.766398 421A 4.794437 422A 4.806055 423A 4.826288 424A 4.859199 425A 4.861273 426A 4.896238 427A 4.903572 428A 4.928665 429A 4.953163 430A 4.965290 431A 4.978612 432A 5.000894 433A 5.022556 434A 5.048227 435A 5.052320 436A 5.072953 437A 5.095932 438A 5.108852 439A 5.122719 440A 5.134259 441A 5.175165 442A 5.179024 443A 5.205899 444A 5.227869 445A 5.230400 446A 5.275893 447A 5.287693 448A 5.324710 449A 5.340675 450A 5.349557 451A 5.381185 452A 5.398943 453A 5.447787 454A 5.507261 455A 5.543065 456A 5.575911 457A 5.677599 458A 5.706197 459A 5.719952 460A 5.814059 461A 5.841408 462A 5.905801 463A 5.923272 464A 6.062528 465A 6.183151 466A 6.218744 467A 6.277989 468A 6.322877 469A 6.329385 470A 6.374968 471A 6.435873 472A 22.444570 473A 22.688885 474A 22.743783 475A 22.922744 476A 23.165418 477A 32.278346 478A 32.328109 479A 32.540510 480A 32.673334 481A 32.808906 482A 34.313493 483A 34.353807 484A 34.671855 485A 42.559024 486A 119.312439 Final Occupation by Irrep: A DOCC [ 48 ] NA [ 48 ] NB [ 48 ] @DF-RKS Final Energy: -766.37485771195236 => Energetics <= Nuclear Repulsion Energy = 799.1044121882873696 One-Electron Energy = -2692.2435853745055283 Two-Electron Energy = 1186.8228395525438827 DFT Exchange-Correlation Energy = -60.0449507039459220 Empirical Dispersion Energy = -0.0135733743321737 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -766.3748577119523588 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the WB97X-D density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 111.4255364 -113.2032619 -1.7777256 Dipole Y : -141.6138420 143.1238110 1.5099690 Dipole Z : -39.6988098 40.1039441 0.4051343 Magnitude : 2.3673716 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -1275.9380621 1276.4633317 0.5252696 Quadrupole XY : 741.7735607 -756.3554202 -14.5818595 Quadrupole XZ : 117.7014151 -115.4814834 2.2199317 Quadrupole YY : -1317.9908992 1312.2203006 -5.7705986 Quadrupole YZ : -307.9921002 318.7090915 10.7169913 Quadrupole ZZ : -178.2244555 126.9034081 -51.3210474 Traceless XX : -351.8869231 371.2676515 19.3807284 Traceless YY : -393.9397603 407.0246205 13.0848602 Traceless ZZ : 745.8266834 -778.2922720 -32.4655886 ------------------------------------------------------------------------------------ Mulliken Charges: (a.u.) Center Symbol Alpha Beta Spin --- 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 |

ntBre commented 2 weeks ago

I'm moving this to "requires scientific review." @bismuthadams1 could you have a look at the jobs and see if everything went well? I'm guessing the 5 errors are all MBIS convergence errors like the first one, but the log here is truncated.

Edit: I got curious and checked this. It looks like the records went back to the waiting state instead of error, but here's the code I used to confirm they were all MBIS convergence failures and the output.

from qcportal import PortalClient

name = "MLPepper RECAP Optimized Fragments v1.0 Add Iodines"

client = PortalClient("https://api.qcarchive.molssi.org:443")

ds = client.get_dataset("singlepoint", name)
for rec in ds.iterate_records(status="waiting"):
    print(rec[2].error["error_message"][-80:])

Output:

052e-08
value for MBIS iterations iterations exceeded.
allowed: 500 actual: 500

242e-08
value for MBIS iterations iterations exceeded.
allowed: 500 actual: 500

147e-08
value for MBIS iterations iterations exceeded.
allowed: 500 actual: 500

139e-08
value for MBIS iterations iterations exceeded.
allowed: 500 actual: 500

251e-08
value for MBIS iterations iterations exceeded.
allowed: 500 actual: 500

bismuthadams1 commented 3 days ago

Hi Brent, thanks for picking these up. I noticed them myself and we're happy to proceed without these molecules for our model.

openforcefield / qca-dataset-submission

Mlpepper iodines #397

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