OpenFF Organometallics Exploratory Optimization Dataset #413
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
QCSubmit Validation Report
QC Specification Report
QCSubmit version information(click to expand)
|
QCSubmit Validation Report
QC Specification Report
QCSubmit version information(click to expand)
|
lilyminium
approved these changes
Dec 3, 2024
There was a problem hiding this comment.
LGTM, thanks @ntBre. Just as notes, we had a meeting (with Jeff) and discussed:
- we won't dive into the
generate.txterrors as we aren't intending to use the QCSubmit pathway for real data - conformers will be ideally pulled from the CIF files from the real dataset instead of generated by RDKit
- this is a preliminary Psi4 test
QCSubmit Validation Report
QC Specification Report
QCSubmit version information(click to expand)
|
Lifecycle - QCSubmit Submission Report : SUCCESS
Response from public QCArchive: QCSubmit version information(click to expand)
|
Current status - Error CyclingConsider manually moving this. |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 0 | 0 | 239 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 40 | 73 | 0 | 126 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{143175661}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 18 December 2024 08:46AM
Process ID: 673
Host: openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-4x2nd
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 20.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 6, 2.0], [1, 2, 1.0], [2, 3, 2.0], [2, 39, 1.0], [3, 4, 1.0],
[3, 38, 1.0], [4, 10, 1.0], [4, 5, 2.0], [5, 6, 1.0], [5, 8, 1.0], [6, 7, 1.0],
[8, 9, 1.0], [8, 24, 1.0], [9, 13, 1.0], [9, 10, 2.0], [10, 11, 1.0], [11, 12, 1.0],
[11, 22, 1.0], [11, 23, 1.0], [12, 17, 2.0], [12, 13, 1.0], [13, 14, 2.0], [14, 15, 1.0],
[14, 21, 1.0], [15, 16, 2.0], [15, 20, 1.0], [16, 17, 1.0], [16, 19, 1.0], [17, 18, 1.0],
[24, 25, 1.0], [24, 26, 1.0], [24, 27, 1.0], [27, 28, 1.0], [27, 29, 1.0], [27, 30, 1.0],
[30, 31, 1.0], [30, 32, 1.0], [30, 33, 1.0], [33, 34, 2.0], [33, 35, 2.0], [33, 36, 1.0],
[36, 37, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][c:2]1[c:3]([c:4]([c:5]2[c:6]([c:7]1[H:8])[N:9]([C:10]3=[N+:11]2[Pt:12]([n+:13]4[c:14]3[c:15]([c:16]([c:17]([c:18]4[H:19])[H:20])[H:21])[H:22])([Cl:23])[Cl:24])[C:25]([H:26])([H:27])[C:28]([H:29])([H:30])[C:31]([H:32])([H:33])[S:34](=[O:35])(=[O:36])[O:37][H:38])[H:39])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [8.72460702930416, 2.99509778855964, -2.2081613608790653, 6.704078189973306,
2.834149585044204, -2.584084768469032, 5.651265696944423, 4.189933941030054,
-4.593917624697609, 3.0424606951208704, 4.034435920761661, -5.121980239097682,
1.5500638139463012, 2.456445903012985, -3.587994991232289, 2.631113647006633,
1.0898603628268513, -1.5721374397762107, 5.2191895027314965, 1.2681892782260267,
-1.0123303363856355, 6.044827564588577, 0.2798989443081535, 0.5960348809660024,
0.6919438266451542, -0.27400433233439286, -0.44262161479460704, -1.4836854865779474,
0.24955537332585612, -1.7620199776421757, -0.9936164172409185, 1.964135974050801,
-3.6022336786941724, -3.7259273378068873, 2.0404234367235277, -6.341372172699764,
-5.604405498549672, 0.184040572125173, -3.525169929654649, -4.126067604620376,
-0.5983670621095516, -1.5326299977374251, -5.271563331973511, -2.0036349817771963,
0.3900000812106145, -7.8579341242194705, -2.5254695601308494, 0.29607195641175293,
-9.30732801255664, -1.6233329751942214, -1.7162458408023917, -8.109526298548174,
-0.2639332019848783, -3.6270423063395754, -9.136159809670076, 0.4698844638021958,
-5.246832183851526, -11.338062604247025, -1.9458737986644872, -1.836669160815658,
-8.755291633457844, -3.610042841983079, 1.8042681913336063, -4.197693532504694,
-2.68265994606964, 2.002090623127346, -6.581425527665867, 1.942965449557209,
-9.554976431616534, -2.2989421671340433, 5.709291073516923, -7.7482428737318205,
0.9754691414599054, -2.0728237663254987, 1.6760161560649443, 2.76784638899512,
-3.0825180465985706, 1.3806298084473922, -0.5603506458573781, -3.4498998118548023,
1.5006978729477802, 0.9689815979554807, -0.743078644237137, 4.266761421091653,
2.0565613515407035, 1.0267779945233748, 4.162565286511684, -0.9822241951375177,
-0.1833505631022043, 4.753941696218461, 1.9470311831520177, -2.446211214455872,
6.387625890046239, 1.2361984321429955, -1.8330892201841311, 8.24144057230672,
1.3932431945615364, -4.44589443491037, 6.1495647423353486, 5.353015037126066,
-2.6156889460125394, 6.5268460998059865, 6.079310323739378, -4.529860756309596,
8.34729396071815, 6.1326586247477035, -2.677847981537148, 3.897932505624407,
6.2854317253284675, 0.10829298287610009, 7.480713123930489, 5.797880915132679,
0.2882693117957008, 9.262925695699835, 2.228621770054751, 5.090280977906425,
-6.69051529804523, 6.8484045655702985, 5.3856527518032955, -5.769648927835361],
'id': 127962292,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][c:2]1[c:3]([c:4]([c:5]2[c:6]([c:7]1[H:8])[N:9]([C:10]3=[N+:11]2[Pt:12]([n+:13]4[c:14]3[c:15]([c:16]([c:17]([c:18]4[H:19])[H:20])[H:21])[H:22])([Cl:23])[Cl:24])[C:25]([H:26])([H:27])[C:28]([H:29])([H:30])[C:31]([H:32])([H:33])[S:34](=[O:35])(=[O:36])[O:37][H:38])[H:39])[H:40]',
'molecular_formula': 'C15Cl2H15N3O3PtS',
'molecule_hash': '0f5ee47c54422c943968caa0fad622cf679e0c42'},
'molecular_charge': 2.0,
'molecular_multiplicity': 1,
'name': 'C15Cl2H15N3O3PtS',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'N', 'C', 'N', 'Pt', 'N', 'C', 'C', 'C', 'C', 'C',
'H', 'H', 'H', 'H', 'Cl', 'Cl', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'S', 'O', 'O',
'O', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpdu1bipw1_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-4x2nd
*** at Wed Dec 18 08:46:00 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 8, 19-22, 26-27, 29-30, 32-33, 38-40 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2-7, 10, 14-18, 25, 28, 31 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 9, 11, 13 entry N line 156 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 12 entry PT line 2634 (ECP: line 3700) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 23-24 entry CL line 534 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 34 entry S line 492 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 35-37 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 20480 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 8.724607029304 2.995097788560 -2.208161360879 1.007825032230
C 6.704078189973 2.834149585044 -2.584084768469 12.000000000000
C 5.651265696944 4.189933941030 -4.593917624698 12.000000000000
C 3.042460695121 4.034435920762 -5.121980239098 12.000000000000
C 1.550063813946 2.456445903013 -3.587994991232 12.000000000000
C 2.631113647007 1.089860362827 -1.572137439776 12.000000000000
C 5.219189502731 1.268189278226 -1.012330336386 12.000000000000
H 6.044827564589 0.279898944308 0.596034880966 1.007825032230
N 0.691943826645 -0.274004332334 -0.442621614795 14.003074004430
C -1.483685486578 0.249555373326 -1.762019977642 12.000000000000
N -0.993616417241 1.964135974051 -3.602233678694 14.003074004430
PT -3.725927337807 2.040423436724 -6.341372172700 194.964791700000
N -5.604405498550 0.184040572125 -3.525169929655 14.003074004430
C -4.126067604620 -0.598367062110 -1.532629997737 12.000000000000
C -5.271563331974 -2.003634981777 0.390000081211 12.000000000000
C -7.857934124219 -2.525469560131 0.296071956412 12.000000000000
C -9.307328012557 -1.623332975194 -1.716245840802 12.000000000000
C -8.109526298548 -0.263933201985 -3.627042306340 12.000000000000
H -9.136159809670 0.469884463802 -5.246832183852 1.007825032230
H -11.338062604247 -1.945873798664 -1.836669160816 1.007825032230
H -8.755291633458 -3.610042841983 1.804268191334 1.007825032230
H -4.197693532505 -2.682659946070 2.002090623127 1.007825032230
CL -6.581425527666 1.942965449557 -9.554976431617 34.968852682000
CL -2.298942167134 5.709291073517 -7.748242873732 34.968852682000
C 0.975469141460 -2.072823766325 1.676016156065 12.000000000000
H 2.767846388995 -3.082518046599 1.380629808447 1.007825032230
H -0.560350645857 -3.449899811855 1.500697872948 1.007825032230
C 0.968981597955 -0.743078644237 4.266761421092 12.000000000000
H 2.056561351541 1.026777994523 4.162565286512 1.007825032230
H -0.982224195138 -0.183350563102 4.753941696218 1.007825032230
C 1.947031183152 -2.446211214456 6.387625890046 12.000000000000
H 1.236198432143 -1.833089220184 8.241440572307 1.007825032230
H 1.393243194562 -4.445894434910 6.149564742335 1.007825032230
S 5.353015037126 -2.615688946013 6.526846099806 31.972071174400
O 6.079310323739 -4.529860756310 8.347293960718 15.994914619570
O 6.132658624748 -2.677847981537 3.897932505624 15.994914619570
O 6.285431725328 0.108292982876 7.480713123930 15.994914619570
H 5.797880915133 0.288269311796 9.262925695700 1.007825032230
H 2.228621770055 5.090280977906 -6.690515298045 1.007825032230
H 6.848404565570 5.385652751803 -5.769648927835 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00906 B = 0.00202 C = 0.00169 [cm^-1]
Rotational constants: A = 271.50616 B = 60.66513 C = 50.81480 [MHz]
Nuclear repulsion = 2941.268519580552038
Charge = 2
Multiplicity = 1
Electrons = 216
Nalpha = 108
Nbeta = 108
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 344
Number of basis functions: 892
Number of Cartesian functions: 1018
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 4
Number of ECP primitives: 10
Number of ECP core electrons: 60
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: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 819299
Total Blocks = 5795
Max Points = 256
Max Functions = 578
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 8, 19-22, 26-27, 29-30, 32-33, 38-40 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2-7, 10, 14-18, 25, 28, 31 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 9, 11, 13 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 12 entry PT line 8324 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 23-24 entry CL line 986 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 34 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 35-37 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 9.797 GiB; user supplied 9.797 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 10032
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 35.0909
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 774
Number of basis functions: 2468
Number of Cartesian functions: 2999
Spherical Harmonics?: true
Max angular momentum: 6
Cached 50.0% of DFT collocation blocks in 4.130 [GiB].
Minimum eigenvalue in the overlap matrix is 6.0228250459E-06.
Reciprocal condition number of the overlap matrix is 5.6335481409E-07.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 892 892
-------------------------
Total 892 892
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2409.42821756890407 -2.40943e+03 0.00000e+00
@DF-RKS iter 1: -2392.55063368360516 1.68776e+01 4.92620e-03 ADIIS/DIIS
@DF-RKS iter 2: -1659.28099879157753 7.33270e+02 3.11847e-02 ADIIS/DIIS
@DF-RKS iter 3: -2200.91958059231865 -5.41639e+02 2.16256e-02 ADIIS/DIIS
@DF-RKS iter 4: -2362.44742004364252 -1.61528e+02 1.02173e-02 ADIIS/DIIS
@DF-RKS iter 5: -2394.60769521847897 -3.21603e+01 5.34773e-03 ADIIS/DIIS
@DF-RKS iter 6: -2362.16445838674917 3.24432e+01 7.28019e-03 ADIIS/DIIS
@DF-RKS iter 7: -2407.06617617689881 -4.49017e+01 1.88522e-03 ADIIS/DIIS
@DF-RKS iter 8: -2406.06902142828585 9.97155e-01 2.31705e-03 ADIIS/DIIS
@DF-RKS iter 9: -2407.46138977513829 -1.39237e+00 1.21540e-03 ADIIS/DIIS
@DF-RKS iter 10: -2408.26125585906175 -7.99866e-01 9.17875e-04 ADIIS/DIIS
@DF-RKS iter 11: -2408.08894495265304 1.72311e-01 8.59574e-04 ADIIS/DIIS
@DF-RKS iter 12: -2408.26427206992184 -1.75327e-01 8.02858e-04 ADIIS/DIIS
@DF-RKS iter 13: -2408.50974980689989 -2.45478e-01 4.37213e-04 ADIIS/DIIS
@DF-RKS iter 14: -2408.47393836373931 3.58114e-02 4.58726e-04 ADIIS/DIIS
@DF-RKS iter 15: -2408.53950648301270 -6.55681e-02 3.81544e-04 ADIIS/DIIS
@DF-RKS iter 16: -2408.55728287848842 -1.77764e-02 3.35938e-04 ADIIS/DIIS
@DF-RKS iter 17: -2408.58143499230937 -2.41521e-02 2.78987e-04 ADIIS/DIIS
@DF-RKS iter 18: -2408.61359486670608 -3.21599e-02 1.73927e-04 ADIIS/DIIS
@DF-RKS iter 19: -2408.56793676116376 4.56581e-02 2.87187e-04 ADIIS/DIIS
@DF-RKS iter 20: -2407.69592148262154 8.72015e-01 9.56640e-04 ADIIS/DIIS
@DF-RKS iter 21: -2408.24377521824090 -5.47854e-01 7.71619e-04 ADIIS/DIIS
@DF-RKS iter 22: -2408.61774538480495 -3.73970e-01 1.71172e-04 ADIIS/DIIS
@DF-RKS iter 23: -2408.59085391116287 2.68915e-02 2.28421e-04 ADIIS/DIIS
@DF-RKS iter 24: -2407.80440298758731 7.86451e-01 9.21408e-04 ADIIS/DIIS
@DF-RKS iter 25: -2408.62660125563661 -8.22198e-01 1.41692e-04 ADIIS/DIIS
@DF-RKS iter 26: -2408.57438745875288 5.22138e-02 2.98635e-04 ADIIS/DIIS
@DF-RKS iter 27: -2408.53903430243781 3.53532e-02 3.62870e-04 ADIIS/DIIS
@DF-RKS iter 28: -2408.56796447552961 -2.89302e-02 3.00195e-04 ADIIS/DIIS
@DF-RKS iter 29: -2408.52267045971530 4.52940e-02 3.92183e-04 ADIIS/DIIS
@DF-RKS iter 30: -2408.55699026108414 -3.43198e-02 3.28076e-04 ADIIS/DIIS
@DF-RKS iter 31: -2408.57333641743571 -1.63462e-02 2.76874e-04 ADIIS/DIIS
@DF-RKS iter 32: -2408.63015607524176 -5.68197e-02 1.16873e-04 ADIIS/DIIS
@DF-RKS iter 33: -2408.61034702031975 1.98091e-02 1.93876e-04 ADIIS/DIIS
@DF-RKS iter 34: -2408.60442323021789 5.92379e-03 2.02161e-04 ADIIS/DIIS
@DF-RKS iter 35: -2408.57439549189348 3.00277e-02 2.69744e-04 ADIIS/DIIS
@DF-RKS iter 36: -2408.60769541363925 -3.32999e-02 2.03639e-04 ADIIS/DIIS
@DF-RKS iter 37: -2408.63600957817653 -2.83142e-02 6.19689e-05 DIIS
@DF-RKS iter 38: -2408.57832277565694 5.76868e-02 2.76317e-04 ADIIS/DIIS
@DF-RKS iter 39: -2408.49069174621582 8.76310e-02 4.61226e-04 ADIIS/DIIS
@DF-RKS iter 40: -2408.49307779924629 -2.38605e-03 4.64885e-04 ADIIS/DIIS
@DF-RKS iter 41: -2408.36117967419386 1.31898e-01 6.46680e-04 ADIIS/DIIS
@DF-RKS iter 42: -2407.97609877742525 3.85081e-01 8.97112e-04 ADIIS/DIIS
@DF-RKS iter 43: -2408.57164167724750 -5.95543e-01 2.70363e-04 ADIIS/DIIS
@DF-RKS iter 44: -2408.54749348611267 2.41482e-02 3.47330e-04 ADIIS/DIIS
@DF-RKS iter 45: -2408.56335816139881 -1.58647e-02 3.05851e-04 ADIIS/DIIS
@DF-RKS iter 46: -2408.56109895863574 2.25920e-03 3.19511e-04 ADIIS/DIIS
@DF-RKS iter 47: -2408.56215838537173 -1.05943e-03 3.11633e-04 ADIIS/DIIS
@DF-RKS iter 48: -2408.54403342106571 1.81250e-02 3.75236e-04 ADIIS/DIIS
@DF-RKS iter 49: -2408.58574932545707 -4.17159e-02 2.82745e-04 ADIIS/DIIS
@DF-RKS iter 50: -2408.62547819537212 -3.97289e-02 1.45436e-04 ADIIS/DIIS
@DF-RKS iter 51: -2408.57149002021333 5.39882e-02 3.21168e-04 ADIIS/DIIS
@DF-RKS iter 52: -2408.29631341551203 2.75177e-01 7.02466e-04 ADIIS/DIIS
@DF-RKS iter 53: -2407.92457654042300 3.71737e-01 9.03488e-04 ADIIS/DIIS
@DF-RKS iter 54: -2408.47658905574917 -5.52013e-01 4.65622e-04 ADIIS/DIIS
@DF-RKS iter 55: -2408.56548294367803 -8.88939e-02 2.98281e-04 ADIIS/DIIS
@DF-RKS iter 56: -2408.54546677547614 2.00162e-02 3.55010e-04 ADIIS/DIIS
@DF-RKS iter 57: -2408.55785496912995 -1.23882e-02 3.33103e-04 ADIIS/DIIS
@DF-RKS iter 58: -2408.57045548295946 -1.26005e-02 3.04736e-04 ADIIS/DIIS
@DF-RKS iter 59: -2408.59023373594346 -1.97783e-02 2.63982e-04 ADIIS/DIIS
@DF-RKS iter 60: -2408.49801614422131 9.22176e-02 4.43558e-04 ADIIS/DIIS
@DF-RKS iter 61: -2407.71994679912586 7.78069e-01 9.59714e-04 ADIIS/DIIS
@DF-RKS iter 62: -2408.59178581144715 -8.71839e-01 2.55014e-04 ADIIS/DIIS
@DF-RKS iter 63: -2408.62800472796198 -3.62189e-02 1.22374e-04 ADIIS/DIIS
@DF-RKS iter 64: -2407.77271709226125 8.55288e-01 9.21676e-04 ADIIS/DIIS
@DF-RKS iter 65: -2407.76949843862303 3.21865e-03 9.21694e-04 ADIIS/DIIS
@DF-RKS iter 66: -2408.57482215231767 -8.05324e-01 3.12222e-04 ADIIS/DIIS
@DF-RKS iter 67: -2407.92834258516450 6.46480e-01 9.03135e-04 ADIIS/DIIS
@DF-RKS iter 68: -2407.94632653486906 -1.79839e-02 9.03338e-04 ADIIS/DIIS
@DF-RKS iter 69: -2408.58141728871260 -6.35091e-01 2.71167e-04 ADIIS/DIIS
@DF-RKS iter 70: -2408.48586999129839 9.55473e-02 4.65008e-04 ADIIS/DIIS
@DF-RKS iter 71: -2408.62925494865067 -1.43385e-01 1.28133e-04 ADIIS/DIIS
@DF-RKS iter 72: -2408.55262999069600 7.66250e-02 3.31013e-04 ADIIS/DIIS
@DF-RKS iter 73: -2408.56633241902682 -1.37024e-02 2.99209e-04 ADIIS/DIIS
@DF-RKS iter 74: -2408.50504998245378 6.12824e-02 4.02050e-04 ADIIS/DIIS
@DF-RKS iter 75: -2408.60700487570966 -1.01955e-01 2.10750e-04 ADIIS/DIIS
@DF-RKS iter 76: -2407.81637251547500 7.90632e-01 9.10871e-04 ADIIS/DIIS
@DF-RKS iter 77: -2408.57723763020067 -7.60865e-01 3.04226e-04 ADIIS/DIIS
@DF-RKS iter 78: -2408.61495478440975 -3.77172e-02 1.70628e-04 ADIIS/DIIS
@DF-RKS iter 79: -2408.51091864819273 1.04036e-01 4.16418e-04 ADIIS/DIIS
@DF-RKS iter 80: -2408.56353482464920 -5.26162e-02 3.12371e-04 ADIIS/DIIS
@DF-RKS iter 81: -2408.59926453897970 -3.57297e-02 2.15022e-04 ADIIS/DIIS
@DF-RKS iter 82: -2408.56466818510762 3.45964e-02 3.15596e-04 ADIIS/DIIS
@DF-RKS iter 83: -2408.58425406091783 -1.95859e-02 2.67524e-04 ADIIS/DIIS
@DF-RKS iter 84: -2408.62341075198492 -3.91567e-02 1.27790e-04 ADIIS/DIIS
@DF-RKS iter 85: -2408.56783001452413 5.55807e-02 3.06110e-04 ADIIS/DIIS
@DF-RKS iter 86: -2408.52433453640424 4.34955e-02 3.92286e-04 ADIIS/DIIS
@DF-RKS iter 87: -2407.70546833770459 8.18866e-01 9.54390e-04 ADIIS/DIIS
@DF-RKS iter 88: -2408.54596236049747 -8.40494e-01 3.67298e-04 ADIIS/DIIS
@DF-RKS iter 89: -2408.53036800408199 1.55944e-02 4.14371e-04 ADIIS/DIIS
@DF-RKS iter 90: -2408.61924951438414 -8.88815e-02 1.56889e-04 ADIIS/DIIS
@DF-RKS iter 91: -2408.56100172977222 5.82478e-02 3.32935e-04 ADIIS/DIIS
@DF-RKS iter 92: -2408.54993241075135 1.10693e-02 3.52449e-04 ADIIS/DIIS
@DF-RKS iter 93: -2408.59277916942119 -4.28468e-02 2.55336e-04 ADIIS/DIIS
@DF-RKS iter 94: -2408.55131292410624 4.14662e-02 3.46566e-04 ADIIS/DIIS
@DF-RKS iter 95: -2408.61847416415594 -6.71612e-02 1.63047e-04 ADIIS/DIIS
@DF-RKS iter 96: -2408.51757493515561 1.00899e-01 4.03767e-04 ADIIS/DIIS
@DF-RKS iter 97: -2408.43239548420115 8.51795e-02 5.43074e-04 ADIIS/DIIS
@DF-RKS iter 98: -2407.73714512255174 6.95250e-01 9.30616e-04 ADIIS/DIIS
@DF-RKS iter 99: -2408.60745600815380 -8.70311e-01 2.12781e-04 ADIIS/DIIS
@DF-RKS iter 100: -2408.58277094230743 2.46851e-02 2.77447e-04 ADIIS/DIIS
@DF-RKS iter 101: -2408.54018839839136 4.25825e-02 3.42387e-04 ADIIS/DIIS
@DF-RKS iter 102: -2408.59241524898289 -5.22269e-02 2.60796e-04 ADIIS/DIIS
@DF-RKS iter 103: -2408.60246465774344 -1.00494e-02 2.29455e-04 ADIIS/DIIS
@DF-RKS iter 104: -2408.58340852742822 1.90561e-02 2.78153e-04 ADIIS/DIIS
@DF-RKS iter 105: -2408.60239572281353 -1.89872e-02 2.30814e-04 ADIIS/DIIS
@DF-RKS iter 106: -2408.56562706194791 3.67687e-02 3.11945e-04 ADIIS/DIIS
@DF-RKS iter 107: -2408.56775899697777 -2.13194e-03 2.95722e-04 ADIIS/DIIS
@DF-RKS iter 108: -2408.59939004189937 -3.16310e-02 2.43512e-04 ADIIS/DIIS
@DF-RKS iter 109: -2407.69841179916330 9.00978e-01 9.58916e-04 ADIIS/DIIS
@DF-RKS iter 110: -2408.52533182945444 -8.26920e-01 3.95960e-04 ADIIS/DIIS
@DF-RKS iter 111: -2408.62496693529738 -9.96351e-02 1.55448e-04 ADIIS/DIIS
@DF-RKS iter 112: -2408.57498934981913 4.99776e-02 2.65969e-04 ADIIS/DIIS
@DF-RKS iter 113: -2408.55750201189949 1.74873e-02 3.20366e-04 ADIIS/DIIS
@DF-RKS iter 114: -2408.54660159353398 1.09004e-02 3.44797e-04 ADIIS/DIIS
@DF-RKS iter 115: -2408.41589282537097 1.30709e-01 5.65813e-04 ADIIS/DIIS
@DF-RKS iter 116: -2408.27943859390234 1.36454e-01 7.19243e-04 ADIIS/DIIS
@DF-RKS iter 117: -2408.53950178103059 -2.60063e-01 3.73455e-04 ADIIS/DIIS
@DF-RKS iter 118: -2408.50564884931737 3.38529e-02 4.03515e-04 ADIIS/DIIS
@DF-RKS iter 119: -2408.57928723380292 -7.36384e-02 2.79184e-04 ADIIS/DIIS
@DF-RKS iter 120: -2407.70714170909650 8.72146e-01 9.53620e-04 ADIIS/DIIS
@DF-RKS iter 121: -2408.55930204021843 -8.52160e-01 3.24591e-04 ADIIS/DIIS
@DF-RKS iter 122: -2408.56718440347686 -7.88236e-03 3.45759e-04 ADIIS/DIIS
@DF-RKS iter 123: -2408.42042317308324 1.46761e-01 5.73670e-04 ADIIS/DIIS
@DF-RKS iter 124: -2408.46825111717271 -4.78279e-02 4.88000e-04 ADIIS/DIIS
@DF-RKS iter 125: -2408.55740538761438 -8.91543e-02 3.19068e-04 ADIIS/DIIS
@DF-RKS iter 126: -2408.58628414325449 -2.88788e-02 2.35266e-04 ADIIS/DIIS
@DF-RKS iter 127: -2408.56516508427876 2.11191e-02 3.12288e-04 ADIIS/DIIS
@DF-RKS iter 128: -2408.52253289614328 4.26322e-02 3.92639e-04 ADIIS/DIIS
@DF-RKS iter 129: -2408.51655837002909 5.97453e-03 4.02711e-04 ADIIS/DIIS
@DF-RKS iter 130: -2408.49244090292495 2.41175e-02 4.37169e-04 ADIIS/DIIS
@DF-RKS iter 131: -2407.63147194952626 8.60969e-01 1.02782e-03 ADIIS/DIIS
@DF-RKS iter 132: -2408.42393968547276 -7.92468e-01 5.24463e-04 ADIIS/DIIS
@DF-RKS iter 133: -2408.38965178399985 3.42879e-02 5.64280e-04 ADIIS/DIIS
@DF-RKS iter 134: -2408.44835734497792 -5.87056e-02 4.96281e-04 ADIIS/DIIS
@DF-RKS iter 135: -2408.44254898472809 5.80836e-03 5.07197e-04 ADIIS/DIIS
@DF-RKS iter 136: -2408.46090096342505 -1.83520e-02 4.73785e-04 ADIIS/DIIS
@DF-RKS iter 137: -2408.13973260075727 3.21168e-01 9.22659e-04 ADIIS/DIIS
@DF-RKS iter 138: -2408.52862821034523 -3.88896e-01 3.74182e-04 ADIIS/DIIS
@DF-RKS iter 139: -2408.62042203442161 -9.17938e-02 1.99555e-04 ADIIS/DIIS
@DF-RKS iter 140: -2408.56967575845829 5.07463e-02 3.16335e-04 ADIIS/DIIS
@DF-RKS iter 141: -2408.51613778702813 5.35380e-02 4.09308e-04 ADIIS/DIIS
@DF-RKS iter 142: -2407.53322145831225 9.82916e-01 1.12741e-03 ADIIS/DIIS
@DF-RKS iter 143: -2408.51001838142565 -9.76797e-01 4.13725e-04 ADIIS/DIIS
@DF-RKS iter 144: -2408.50785996915374 2.15841e-03 4.17388e-04 ADIIS/DIIS
@DF-RKS iter 145: -2408.54249498735135 -3.46350e-02 3.56668e-04 ADIIS/DIIS
@DF-RKS iter 146: -2408.48571434316182 5.67806e-02 4.45210e-04 ADIIS/DIIS
@DF-RKS iter 147: -2408.48995892102903 -4.24458e-03 4.44864e-04 ADIIS/DIIS
@DF-RKS iter 148: -2408.49833088211699 -8.37196e-03 4.32344e-04 ADIIS/DIIS
@DF-RKS iter 149: -2408.57029337515542 -7.19625e-02 2.98064e-04 ADIIS/DIIS
@DF-RKS iter 150: -2408.54004169921518 3.02517e-02 3.51146e-04 ADIIS/DIIS
@DF-RKS iter 151: -2408.56114165063536 -2.11000e-02 3.45266e-04 ADIIS/DIIS
@DF-RKS iter 152: -2408.60627011203860 -4.51285e-02 1.99341e-04 ADIIS/DIIS
@DF-RKS iter 153: -2407.54299280653140 1.06328e+00 1.10881e-03 ADIIS/DIIS
@DF-RKS iter 154: -2408.50889261512157 -9.65900e-01 4.20388e-04 ADIIS/DIIS
@DF-RKS iter 155: -2408.54667460299652 -3.77820e-02 3.55015e-04 ADIIS/DIIS
@DF-RKS iter 156: -2408.52105415332699 2.56204e-02 4.00557e-04 ADIIS/DIIS
@DF-RKS iter 157: -2408.48637078153615 3.46834e-02 4.45893e-04 ADIIS/DIIS
@DF-RKS iter 158: -2408.53127397529624 -4.49032e-02 3.79767e-04 ADIIS/DIIS
@DF-RKS iter 159: -2408.58716920522102 -5.58952e-02 2.70298e-04 ADIIS/DIIS
@DF-RKS iter 160: -2408.47959199286197 1.07577e-01 4.61854e-04 ADIIS/DIIS
@DF-RKS iter 161: -2408.53613698530671 -5.65450e-02 3.80645e-04 ADIIS/DIIS
@DF-RKS iter 162: -2408.58492026683462 -4.87833e-02 2.79956e-04 ADIIS/DIIS
@DF-RKS iter 163: -2408.48879592129651 9.61243e-02 4.76322e-04 ADIIS/DIIS
@DF-RKS iter 164: -2407.64960727357675 8.39189e-01 1.00862e-03 ADIIS/DIIS
@DF-RKS iter 165: -2408.56975432297349 -9.20147e-01 2.76815e-04 ADIIS/DIIS
@DF-RKS iter 166: -2408.57520827156213 -5.45395e-03 2.78523e-04 ADIIS/DIIS
@DF-RKS iter 167: -2408.54171545545114 3.34928e-02 3.56867e-04 ADIIS/DIIS
@DF-RKS iter 168: -2408.50999755630710 3.17179e-02 4.03220e-04 ADIIS/DIIS
@DF-RKS iter 169: -2408.52182875077187 -1.18312e-02 3.94081e-04 ADIIS/DIIS
@DF-RKS iter 170: -2407.96025469558435 5.61574e-01 8.85415e-04 ADIIS/DIIS
@DF-RKS iter 171: -2408.53677803095616 -5.76523e-01 3.77084e-04 ADIIS/DIIS
@DF-RKS iter 172: -2408.47892932476998 5.78487e-02 4.54076e-04 ADIIS/DIIS
@DF-RKS iter 173: -2408.45406814248463 2.48612e-02 4.97663e-04 ADIIS/DIIS
@DF-RKS iter 174: -2408.47773758973199 -2.36694e-02 4.65568e-04 ADIIS/DIIS
@DF-RKS iter 175: -2408.48147622185752 -3.73863e-03 4.60383e-04 ADIIS/DIIS
@DF-RKS iter 176: -2408.18433739702596 2.97139e-01 8.02190e-04 ADIIS/DIIS
@DF-RKS iter 177: -2408.10220784083231 8.21296e-02 9.36215e-04 ADIIS/DIIS
@DF-RKS iter 178: -2408.47980300394693 -3.77595e-01 5.48249e-04 ADIIS/DIIS
@DF-RKS iter 179: -2408.54737570444331 -6.75727e-02 3.24873e-04 ADIIS/DIIS
@DF-RKS iter 180: -2408.45081069480420 9.65650e-02 5.21224e-04 ADIIS/DIIS
@DF-RKS iter 181: -2407.70136487273521 7.49446e-01 9.55539e-04 ADIIS/DIIS
@DF-RKS iter 182: -2408.44680874727783 -7.45444e-01 5.24553e-04 ADIIS/DIIS
@DF-RKS iter 183: -2408.42634022432139 2.04685e-02 5.35542e-04 ADIIS/DIIS
@DF-RKS iter 184: -2408.42637255178806 -3.23275e-05 5.35707e-04 ADIIS/DIIS
@DF-RKS iter 185: -2408.42003963710704 6.33291e-03 5.41621e-04 ADIIS/DIIS
@DF-RKS iter 186: -2408.42026043672649 -2.20800e-04 5.41259e-04 ADIIS/DIIS
@DF-RKS iter 187: -2408.52777067030001 -1.07510e-01 4.20769e-04 ADIIS/DIIS
@DF-RKS iter 188: -2408.47998056456117 4.77901e-02 4.60039e-04 ADIIS/DIIS
@DF-RKS iter 189: -2408.49745030601935 -1.74697e-02 4.27516e-04 ADIIS/DIIS
@DF-RKS iter 190: -2405.97300720753265 2.52444e+00 1.85931e-03 ADIIS/DIIS
@DF-RKS iter 191: -2408.42535054268819 -2.45234e+00 5.71759e-04 ADIIS/DIIS
@DF-RKS iter 192: -2407.58154195509451 8.43809e-01 1.08869e-03 ADIIS/DIIS
@DF-RKS iter 193: -2408.55245127102944 -9.70909e-01 3.16324e-04 ADIIS/DIIS
@DF-RKS iter 194: -2408.52052347989957 3.19278e-02 4.07039e-04 ADIIS/DIIS
@DF-RKS iter 195: -2408.49300664269276 2.75168e-02 4.43505e-04 ADIIS/DIIS
@DF-RKS iter 196: -2408.49608133034053 -3.07469e-03 4.32724e-04 ADIIS/DIIS
@DF-RKS iter 197: -2408.57268753169728 -7.66062e-02 2.94985e-04 ADIIS/DIIS
@DF-RKS iter 198: -2408.57145138905389 1.23614e-03 2.80686e-04 ADIIS/DIIS
@DF-RKS iter 199: -2408.49230339187443 7.91480e-02 4.63386e-04 ADIIS/DIIS
@DF-RKS iter 200: -2408.48229245163384 1.00109e-02 4.65982e-04 ADIIS/DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{143175757}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 18 December 2024 02:36AM
Process ID: 697
Host: openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-wh6q5
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 20.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 2, 2.0], [1, 3, 1.0], [3, 7, 1.0], [3, 11, 1.0], [3, 4, 1.0],
[3, 26, 1.0], [4, 5, 2.0], [4, 6, 1.0], [6, 11, 1.0], [6, 7, 1.0], [6, 18, 1.0],
[6, 20, 1.0], [6, 23, 1.0], [7, 8, 1.0], [7, 17, 1.0], [8, 9, 1.0], [8, 15, 1.0],
[8, 16, 1.0], [9, 10, 1.0], [10, 11, 1.0], [10, 13, 1.0], [10, 14, 1.0], [11, 12, 1.0],
[18, 19, 3.0], [20, 21, 2.0], [20, 22, 1.0], [23, 24, 1.0], [23, 25, 1.0],
[26, 27, 3.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2](=[O:3])[Fe:4]12([C:5](=[O:6])[Fe:7]3([S:12]1([C:11]([O:10][C:9]([S:8]23[H:18])([H:16])[H:17])([H:14])[H:15])[H:13])([C:19]#[N:20])([C:21](=[O:22])[H:23])[O:24]([H:25])[H:26])[C:27]#[N:28]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [5.314603065886649, -0.4523435744360545, -4.83195984469967, 3.4619078046487535,
-1.5421539575742509, -4.935231944769377, 2.557341763826799, -2.185199302113273,
-6.918684951407688, 2.041775388816209, -2.1956325394118386, -1.5495804832082196,
3.258620356153839, -0.3376110256492659, 1.7569171495732383, 5.429381027566716,
-0.4566713959406828, 2.171782921125339, -0.2710130710900406, 1.0510962386913294,
2.83195313173783, -1.4905165760236518, -2.1073586546920167, 0.2948837916653297,
-4.021509941378963, -1.1815190858492186, -1.9863916444153433, -2.9329114204082276,
-0.24637482519324452, -4.279648502575869, -1.4739682285311364, 2.084029959660011,
-3.6780268627513797, 0.7445613801814951, 1.384262915435913, -1.1216238292046103,
2.2637219656317047, 3.3140481124457986, -1.4000730279955622, -2.711156284246396,
3.731755662325983, -3.3044913083452694, -0.3050415360773059, 2.423141868214144,
-5.35581208981754, -5.323415021568936, -2.767996626713825, -2.346002331316505,
-5.040447910989531, 0.36383679634336447, -1.0351787877958425, -2.3106678849129887,
-4.32720540599616, 0.9134994912946326, -2.1093678602945993, 3.8867338523324633,
2.4162058666546127, -3.3492753769825234, 5.65575928431788, 1.9423098106567123,
1.5745114540745286, 2.470805943592768, 5.034320282767201, 2.6620150467821695,
3.402707877929808, 4.386970968040032, 3.205907946779792, 3.7967651624435983,
6.316684088527826, -2.6722617336234817, -0.39297482886332713, 5.7313598601780935,
-2.1759038580705816, -1.9607752915351306, 6.544555049492268, -4.508070427936062,
-0.43987768261238, 5.4719611518591496, 3.6358596623492696, -5.471466848166635,
-1.569425042064783, 4.545320269438453, -7.499782638983528, -1.5012729132030886],
'id': 127962374,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2](=[O:3])[Fe:4]12([C:5](=[O:6])[Fe:7]3([S:12]1([C:11]([O:10][C:9]([S:8]23[H:18])([H:16])[H:17])([H:14])[H:15])[H:13])([C:19]#[N:20])([C:21](=[O:22])[H:23])[O:24]([H:25])[H:26])[C:27]#[N:28]',
'molecular_formula': 'C7Fe2H10N2O5S2',
'molecule_hash': 'b2231de08dc178110d0854f4109c2aafb73b42d9'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'C7Fe2H10N2O5S2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'O', 'Fe', 'C', 'O', 'Fe', 'S', 'C', 'O', 'C', 'S', 'H', 'H', 'H', 'H', 'H', 'H',
'C', 'N', 'C', 'O', 'H', 'O', 'H', 'H', 'C', 'N'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpwwtbcvmf_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-wh6q5
*** at Wed Dec 18 02:36:50 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 13-18, 23, 25-26 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2, 5, 9, 11, 19, 21, 27 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3, 6, 10, 22, 24 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4, 7 entry FE line 978 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 8, 12 entry S line 492 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 20, 28 entry N line 156 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 20480 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 5.314603065887 -0.452343574436 -4.831959844700 1.007825032230
C 3.461907804649 -1.542153957574 -4.935231944769 12.000000000000
O 2.557341763827 -2.185199302113 -6.918684951408 15.994914619570
FE 2.041775388816 -2.195632539412 -1.549580483208 55.934936330000
C 3.258620356154 -0.337611025649 1.756917149573 12.000000000000
O 5.429381027567 -0.456671395941 2.171782921125 15.994914619570
FE -0.271013071090 1.051096238691 2.831953131738 55.934936330000
S -1.490516576024 -2.107358654692 0.294883791665 31.972071174400
C -4.021509941379 -1.181519085849 -1.986391644415 12.000000000000
O -2.932911420408 -0.246374825193 -4.279648502576 15.994914619570
C -1.473968228531 2.084029959660 -3.678026862751 12.000000000000
S 0.744561380181 1.384262915436 -1.121623829205 31.972071174400
H 2.263721965632 3.314048112446 -1.400073027996 1.007825032230
H -2.711156284246 3.731755662326 -3.304491308345 1.007825032230
H -0.305041536077 2.423141868214 -5.355812089818 1.007825032230
H -5.323415021569 -2.767996626714 -2.346002331317 1.007825032230
H -5.040447910990 0.363836796343 -1.035178787796 1.007825032230
H -2.310667884913 -4.327205405996 0.913499491295 1.007825032230
C -2.109367860295 3.886733852332 2.416205866655 12.000000000000
N -3.349275376983 5.655759284318 1.942309810657 14.003074004430
C 1.574511454075 2.470805943593 5.034320282767 12.000000000000
O 2.662015046782 3.402707877930 4.386970968040 15.994914619570
H 3.205907946780 3.796765162444 6.316684088528 1.007825032230
O -2.672261733623 -0.392974828863 5.731359860178 15.994914619570
H -2.175903858071 -1.960775291535 6.544555049492 1.007825032230
H -4.508070427936 -0.439877682612 5.471961151859 1.007825032230
C 3.635859662349 -5.471466848167 -1.569425042065 12.000000000000
N 4.545320269438 -7.499782638984 -1.501272913203 14.003074004430
Running in c1 symmetry.
Rotational constants: A = 0.01507 B = 0.00918 C = 0.00764 [cm^-1]
Rotational constants: A = 451.79534 B = 275.22266 C = 228.93322 [MHz]
Nuclear repulsion = 2871.594751180025924
Charge = 0
Multiplicity = 1
Electrons = 190
Nalpha = 95
Nbeta = 95
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 250
Number of basis functions: 658
Number of Cartesian functions: 752
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 576104
Total Blocks = 4147
Max Points = 256
Max Functions = 510
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 13-18, 23, 25-26 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2, 5, 9, 11, 19, 21, 27 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3, 6, 10, 22, 24 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4, 7 entry FE line 1978 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 8, 12 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 20, 28 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 5.266 GiB; user supplied 9.928 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 10166
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 22.0942
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 602
Number of basis functions: 2028
Number of Cartesian functions: 2538
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 5.072 [GiB].
Minimum eigenvalue in the overlap matrix is 1.5531001404E-04.
Reciprocal condition number of the overlap matrix is 1.6655493911E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 658 658
-------------------------
Total 658 658
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -4083.10023165122402 -4.08310e+03 0.00000e+00
@DF-RKS iter 1: -4064.21841776858355 1.88818e+01 1.22982e-02 ADIIS/DIIS
@DF-RKS iter 2: -3798.51538478034263 2.65703e+02 2.75478e-02 ADIIS/DIIS
@DF-RKS iter 3: -4015.99468938310702 -2.17479e+02 1.55359e-02 ADIIS/DIIS
@DF-RKS iter 4: -3916.84927607123109 9.91454e+01 2.22826e-02 ADIIS/DIIS
@DF-RKS iter 5: -4045.02844125354113 -1.28179e+02 1.10354e-02 ADIIS/DIIS
@DF-RKS iter 6: -4049.04932609314619 -4.02088e+00 1.16827e-02 ADIIS/DIIS
@DF-RKS iter 7: -4054.62437672443048 -5.57505e+00 1.19044e-02 ADIIS/DIIS
@DF-RKS iter 8: -4058.33631088326956 -3.71193e+00 1.07271e-02 ADIIS/DIIS
@DF-RKS iter 9: -4067.90597468076203 -9.56966e+00 8.29148e-03 ADIIS/DIIS
@DF-RKS iter 10: -4066.38193017090407 1.52404e+00 8.73178e-03 ADIIS/DIIS
@DF-RKS iter 11: -4072.57516146268154 -6.19323e+00 7.76067e-03 ADIIS/DIIS
@DF-RKS iter 12: -4069.47576906986569 3.09939e+00 6.47188e-03 ADIIS/DIIS
@DF-RKS iter 13: -4058.81164262182801 1.06641e+01 9.05062e-03 ADIIS/DIIS
@DF-RKS iter 14: -4066.33858557783014 -7.52694e+00 7.91005e-03 ADIIS/DIIS
@DF-RKS iter 15: -4078.37288242962768 -1.20343e+01 5.32986e-03 ADIIS/DIIS
@DF-RKS iter 16: -4079.19120073476006 -8.18318e-01 4.62647e-03 ADIIS/DIIS
@DF-RKS iter 17: -4080.89805717775380 -1.70686e+00 2.60797e-03 ADIIS/DIIS
@DF-RKS iter 18: -4079.60954862586550 1.28851e+00 3.21920e-03 ADIIS/DIIS
@DF-RKS iter 19: -4081.49617918086324 -1.88663e+00 2.11078e-03 ADIIS/DIIS
@DF-RKS iter 20: -4081.66322858555304 -1.67049e-01 1.90027e-03 ADIIS/DIIS
@DF-RKS iter 21: -4081.76706804522064 -1.03839e-01 1.78306e-03 ADIIS/DIIS
@DF-RKS iter 22: -4081.90780360052486 -1.40736e-01 1.39116e-03 ADIIS/DIIS
@DF-RKS iter 23: -4081.90276095001173 5.04265e-03 1.26883e-03 ADIIS/DIIS
@DF-RKS iter 24: -4081.88934316908444 1.34178e-02 1.49398e-03 ADIIS/DIIS
@DF-RKS iter 25: -4082.15465803385268 -2.65315e-01 2.49316e-04 ADIIS/DIIS
@DF-RKS iter 26: -4081.95322472604221 2.01433e-01 1.06860e-03 ADIIS/DIIS
@DF-RKS iter 27: -4082.07904464514786 -1.25820e-01 6.47824e-04 ADIIS/DIIS
@DF-RKS iter 28: -4082.05586289846860 2.31817e-02 9.34545e-04 ADIIS/DIIS
@DF-RKS iter 29: -4082.09411020904327 -3.82473e-02 6.36008e-04 ADIIS/DIIS
@DF-RKS iter 30: -4082.09238699981188 1.72321e-03 6.28870e-04 ADIIS/DIIS
@DF-RKS iter 31: -4082.10134940054149 -8.96240e-03 6.08962e-04 ADIIS/DIIS
@DF-RKS iter 32: -4082.11006350289699 -8.71410e-03 5.87064e-04 ADIIS/DIIS
@DF-RKS iter 33: -4082.07580864247211 3.42549e-02 7.39222e-04 ADIIS/DIIS
@DF-RKS iter 34: -4082.05480076019376 2.10079e-02 7.63714e-04 ADIIS/DIIS
@DF-RKS iter 35: -4082.16739154399602 -1.12591e-01 5.34057e-05 DIIS
@DF-RKS iter 36: -4082.07693957055108 9.04520e-02 7.72698e-04 ADIIS/DIIS
@DF-RKS iter 37: -4082.10
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 53 | 64 | 0 | 122 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{143175661}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 18 December 2024 12:59PM
Process ID: 223
Host: openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-6wxnq
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 20.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 8, 1.0], [1, 2, 1.0], [1, 26, 1.0], [2, 3, 1.0], [3, 7, 1.0],
[3, 11, 1.0], [3, 4, 1.0], [3, 24, 1.0], [4, 5, 1.0], [5, 6, 1.0], [5, 19, 1.0],
[5, 20, 1.0], [6, 7, 1.0], [7, 8, 1.0], [7, 9, 1.0], [7, 17, 1.0], [9, 10, 1.0],
[10, 11, 1.0], [10, 12, 1.0], [10, 13, 1.0], [13, 14, 1.0], [13, 15, 1.0], [13, 16, 1.0],
[17, 18, 1.0], [20, 21, 1.0], [20, 22, 1.0], [20, 23, 1.0], [24, 25, 1.0], [26, 27, 1.0],
[26, 28, 1.0], [26, 29, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh+:8]23([O:7][C:6]([O:5][Rh+:4]2([O:3]1)([O:12][C:11]([O:10]3)([H:13])[C:14]([F:15])([F:16])[F:17])[O:25][H:26])([H:20])[C:21]([H:22])([H:23])[H:24])[O:18][H:19])[C:27]([H:28])([H:29])[H:30]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [3.149209664636318, 3.7855613931661503, -2.1432545428885943, 1.1242750051019113,
3.5146903035318644, -1.650886844294463, 0.7944117691086668, 3.630231804601111,
0.9763067306156922, 0.3365684006217506, 0.33170903552014497, 2.6566321910484314,
3.6821757608852996, 0.14729524959720325, 2.2174996092364934, 4.508750095794508,
-1.8688445468236188, 0.5810731533435418, 2.5848535620375492, -3.7542054163905134,
0.8505831356964545, -0.2572143649585665, -1.5520686057242317, -0.9405119319051666,
0.36632920104660593, 1.0268679963885612, -2.6043431156817665, -3.1830350173603876,
-2.9070489555137575, 1.3552230546658455, -4.726644321992811, -0.8396303436752731,
1.5470683876927471, -3.2136633888409647, 1.3183533199353175, 1.7310825891627055,
-5.941101395840276, -0.8446119648034708, 3.2795295392761394, -6.6285734109706524,
-0.7780460448524521, -0.8074015283822719, -8.152910310441193, 1.1905242354284482,
-0.5449617669379273, -5.1916906193666446, -0.495699091279245, -2.916156205732326,
-7.880979882765007, -2.922372448862975, -0.9038701494680922, -0.6589008524292227,
-4.255792245796837, -3.102418852971192, -0.4844480995585358, -6.068656710796913,
-2.6694064686406955, 4.5468104729213135, -1.2757444276571064, -1.4273553647188086,
7.1811076991490355, -2.6062497835962333, 1.4826439632811348, 7.953856955366505,
-0.9943856853405234, 2.5462364308545813, 8.398571389089318, -2.9183267663261865,
-0.165698211978778, 7.072522635237958, -4.2992920204570915, 2.678904113975864,
-0.3466031424940408, 0.35773048053407885, 6.032380644961655, -1.8282772798849918,
0.2984539692248662, 7.166131219078907, -0.5421702568791356, 5.372389713810136,
-3.1739050088049545, -2.4783037254935265, 5.315373045837392, -2.441811352353114,
0.29758857083820917, 7.263335013047404, -2.954924869603465, -0.48251511255965057,
4.828459497274202, -5.17605649852866],
'id': 127962301,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh+:8]23([O:7][C:6]([O:5][Rh+:4]2([O:3]1)([O:12][C:11]([O:10]3)([H:13])[C:14]([F:15])([F:16])[F:17])[O:25][H:26])([H:20])[C:21]([H:22])([H:23])[H:24])[O:18][H:19])[C:27]([H:28])([H:29])[H:30]',
'molecular_formula': 'C6F3H11O8Rh2',
'molecule_hash': '3822b14ccca1acddf4553907a11aac4b70a8c80b'},
'molecular_charge': 2.0,
'molecular_multiplicity': 1,
'name': 'C6F3H11O8Rh2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'O', 'Rh', 'O', 'C', 'O', 'Rh', 'O', 'O', 'C', 'O', 'H', 'C', 'F', 'F', 'F', 'O',
'H', 'H', 'C', 'H', 'H', 'H', 'O', 'H', 'C', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp5hyvaxll_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-6wxnq
*** at Wed Dec 18 12:59:14 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 13, 19-20, 22-24, 26, 28-30 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2, 6, 11, 14, 21, 27 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3, 5, 7, 9-10, 12, 18, 25 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4, 8 entry RH line 1867 (ECP: line 3234) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 15-17 entry F line 222 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 20480 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 3.149209664636 3.785561393166 -2.143254542889 1.007825032230
C 1.124275005102 3.514690303532 -1.650886844294 12.000000000000
O 0.794411769109 3.630231804601 0.976306730616 15.994914619570
RH 0.336568400622 0.331709035520 2.656632191048 102.905498000000
O 3.682175760885 0.147295249597 2.217499609236 15.994914619570
C 4.508750095795 -1.868844546824 0.581073153344 12.000000000000
O 2.584853562038 -3.754205416391 0.850583135696 15.994914619570
RH -0.257214364959 -1.552068605724 -0.940511931905 102.905498000000
O 0.366329201047 1.026867996389 -2.604343115682 15.994914619570
O -3.183035017360 -2.907048955514 1.355223054666 15.994914619570
C -4.726644321993 -0.839630343675 1.547068387693 12.000000000000
O -3.213663388841 1.318353319935 1.731082589163 15.994914619570
H -5.941101395840 -0.844611964803 3.279529539276 1.007825032230
C -6.628573410971 -0.778046044852 -0.807401528382 12.000000000000
F -8.152910310441 1.190524235428 -0.544961766938 18.998403162730
F -5.191690619367 -0.495699091279 -2.916156205732 18.998403162730
F -7.880979882765 -2.922372448863 -0.903870149468 18.998403162730
O -0.658900852429 -4.255792245797 -3.102418852971 15.994914619570
H -0.484448099559 -6.068656710797 -2.669406468641 1.007825032230
H 4.546810472921 -1.275744427657 -1.427355364719 1.007825032230
C 7.181107699149 -2.606249783596 1.482643963281 12.000000000000
H 7.953856955367 -0.994385685341 2.546236430855 1.007825032230
H 8.398571389089 -2.918326766326 -0.165698211979 1.007825032230
H 7.072522635238 -4.299292020457 2.678904113976 1.007825032230
O -0.346603142494 0.357730480534 6.032380644962 15.994914619570
H -1.828277279885 0.298453969225 7.166131219079 1.007825032230
C -0.542170256879 5.372389713810 -3.173905008805 12.000000000000
H -2.478303725494 5.315373045837 -2.441811352353 1.007825032230
H 0.297588570838 7.263335013047 -2.954924869603 1.007825032230
H -0.482515112560 4.828459497274 -5.176056498529 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.01373 B = 0.00763 C = 0.00751 [cm^-1]
Rotational constants: A = 411.60325 B = 228.66812 C = 225.15815 [MHz]
Nuclear repulsion = 2337.712405390565891
Charge = 2
Multiplicity = 1
Electrons = 170
Nalpha = 85
Nbeta = 85
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 259
Number of basis functions: 673
Number of Cartesian functions: 770
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 8
Number of ECP primitives: 28
Number of ECP core electrons: 56
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: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 620310
Total Blocks = 4456
Max Points = 256
Max Functions = 503
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 13, 19-20, 22-24, 26, 28-30 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2, 6, 11, 14, 21, 27 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3, 5, 7, 9-10, 12, 18, 25 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4, 8 entry RH line 4152 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 15-17 entry F line 378 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 5.264 GiB; user supplied 9.766 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 10000
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 24.7858
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 589
Number of basis functions: 2005
Number of Cartesian functions: 2545
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 5.234 [GiB].
Minimum eigenvalue in the overlap matrix is 2.3050376733E-04.
Reciprocal condition number of the overlap matrix is 2.3569521740E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
-------------------------
Irrep Nso Nmo
-------------------------
A 673 673
-------------------------
Total 673 673
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -1357.38287929318403 -1.35738e+03 0.00000e+00
@DF-RKS iter 1: -1350.47307597267900 6.90980e+00 5.77668e-03 ADIIS/DIIS
@DF-RKS iter 2: -1276.52212733433907 7.39509e+01 2.13810e-02 ADIIS/DIIS
@DF-RKS iter 3: -1339.41611218037974 -6.28940e+01 9.16721e-03 ADIIS/DIIS
@DF-RKS iter 4: -1327.53811561104385 1.18780e+01 1.01766e-02 ADIIS/DIIS
@DF-RKS iter 5: -1351.07932478789098 -2.35412e+01 5.06097e-03 ADIIS/DIIS
@DF-RKS iter 6: -1350.40772750002566 6.71597e-01 5.54814e-03 ADIIS/DIIS
@DF-RKS iter 7: -1355.49700755630624 -5.08928e+00 3.07067e-03 ADIIS/DIIS
@DF-RKS iter 8: -1353.54018701637801 1.95682e+00 4.43080e-03 ADIIS/DIIS
@DF-RKS iter 9: -1352.42053669281086 1.11965e+00 4.70719e-03 ADIIS/DIIS
@DF-RKS iter 10: -1356.69886635911462 -4.27833e+00 2.02286e-03 ADIIS/DIIS
@DF-RKS iter 11: -1356.79776303952895 -9.88967e-02 1.90340e-03 ADIIS/DIIS
@DF-RKS iter 12: -1356.55982503409018 2.37938e-01 2.00948e-03 ADIIS/DIIS
@DF-RKS iter 13: -1357.35164786778819 -7.91823e-01 8.74429e-04 ADIIS/DIIS
@DF-RKS iter 14: -1357.27344611066314 7.82018e-02 1.05048e-03 ADIIS/DIIS
@DF-RKS iter 15: -1357.01838639916309 2.55060e-01 1.43620e-03 ADIIS/DIIS
@DF-RKS iter 16: -1357.48132976186571 -4.62943e-01 3.57220e-04 ADIIS/DIIS
@DF-RKS iter 17: -1357.15164830730964 3.29681e-01 1.23402e-03 ADIIS/DIIS
@DF-RKS iter 18: -1357.21800928897142 -6.63610e-02 1.12069e-03 ADIIS/DIIS
@DF-RKS iter 19: -1357.30621731934752 -8.82080e-02 9.05029e-04 ADIIS/DIIS
@DF-RKS iter 20: -1357.45307124606802 -1.46854e-01 5.53092e-04 ADIIS/DIIS
@DF-RKS iter 21: -1357.49682505638452 -4.37538e-02 2.14693e-04 ADIIS/DIIS
@DF-RKS iter 22: -1357.46931230656196 2.75127e-02 3.87139e-04 ADIIS/DIIS
@DF-RKS iter 23: -1357.50448956773744 -3.51773e-02 1.21152e-04 ADIIS/DIIS
@DF-RKS iter 24: -1357.50240003268414 2.08954e-03 1.52497e-04 ADIIS/DIIS
@DF-RKS iter 25: -1357.50660029709024 -4.20026e-03 6.00223e-05 DIIS
@DF-RKS iter 26: -1357.50452686164044 2.07344e-03 1.07593e-04 ADIIS/DIIS
@DF-RKS iter 27: -1357.25708297883625 2.47444e-01 9.92344e-04 ADIIS/DIIS
@DF-RKS iter 28: -1357.50402571855057 -2.46943e-01 1.13167e-04 ADIIS/DIIS
@DF-RKS iter 29: -1357.48222037046253 2.18053e-02 3.00831e-04 ADIIS/DIIS
@DF-RKS iter 30: -1357.50387264092933 -2.16523e-02 1.18041e-04 ADIIS/DIIS
@DF-RKS iter 31: -1357.50599438564495 -2.12174e-03 7.55689e-05 DIIS
@DF-RKS iter 32: -1357.50704958541951 -1.05520e-03 4.44386e-05 DIIS
@DF-RKS iter 33: -1357.50423156472334 2.81802e-03 1.06837e-04 ADIIS/DIIS
@DF-RKS iter 34: -1357.50280102352508 1.43054e-03 1.27658e-04 ADIIS/DIIS
@DF-RKS iter 35: -1357.49438017688954 8.42085e-03 2.17226e-04 ADIIS/DIIS
@DF-RKS iter 36: -1357.27102522466839 2.23355e-01 9.69293e-04 ADIIS/DIIS
@DF-RKS iter 37: -1357.37499462667733 -1.03969e-01 7.23879e-04 ADIIS/DIIS
@DF-RKS iter 38: -1357.29797947081852 7.70152e-02 9.10866e-04 ADIIS/DIIS
@DF-RKS iter 39: -1357.31604456075979 -1.80651e-02 8.84846e-04 ADIIS/DIIS
@DF-RKS iter 40: -1357.50543523298688 -1.89391e-01 8.91723e-05 DIIS
@DF-RKS iter 41: -1357.50624881193357 -8.13579e-04 7.09757e-05 DIIS
@DF-RKS iter 42: -1357.50604335127150 2.05461e-04 7.19019e-05 DIIS
@DF-RKS iter 43: -1357.32215866430988 1.83885e-01 8.41168e-04 ADIIS/DIIS
@DF-RKS iter 44: -1357.44275647669383 -1.20598e-01 5.01255e-04 ADIIS/DIIS
@DF-RKS iter 45: -1357.26994869586360 1.72808e-01 9.48903e-04 ADIIS/DIIS
@DF-RKS iter 46: -1357.43025838927178 -1.60310e-01 5.44861e-04 ADIIS/DIIS
@DF-RKS iter 47: -1357.50249011842220 -7.22317e-02 1.31534e-04 ADIIS/DIIS
@DF-RKS iter 48: -1357.50359339167812 -1.10327e-03 1.19373e-04 ADIIS/DIIS
@DF-RKS iter 49: -1357.32675788453116 1.76836e-01 8.44497e-04 ADIIS/DIIS
@DF-RKS iter 50: -1357.34772602900557 -2.09681e-02 7.91119e-04 ADIIS/DIIS
@DF-RKS iter 51: -1357.41213770738113 -6.44117e-02 6.16848e-04 ADIIS/DIIS
@DF-RKS iter 52: -1357.49735030049214 -8.52126e-02 1.93145e-04 ADIIS/DIIS
@DF-RKS iter 53: -1357.49737876552831 -2.84650e-05 1.92834e-04 ADIIS/DIIS
@DF-RKS iter 54: -1357.27196376612915 2.25415e-01 9.59883e-04 ADIIS/DIIS
@DF-RKS iter 55: -1357.50643914977900 -2.34475e-01 6.93560e-05 DIIS
@DF-RKS iter 56: -1357.26795048287863 2.38489e-01 9.61997e-04 ADIIS/DIIS
@DF-RKS iter 57: -1357.49937485143778 -2.31424e-01 1.95597e-04 ADIIS/DIIS
@DF-RKS iter 58: -1357.50089290063943 -1.51805e-03 1.65355e-04 ADIIS/DIIS
@DF-RKS iter 59: -1357.48648284125920 1.44101e-02 2.76594e-04 ADIIS/DIIS
@DF-RKS iter 60: -1357.50411497830464 -1.76321e-02 1.14339e-04 ADIIS/DIIS
@DF-RKS iter 61: -1357.50423022823998 -1.15250e-04 1.14382e-04 ADIIS/DIIS
@DF-RKS iter 62: -1357.50694089342733 -2.71067e-03 5.35226e-05 DIIS
@DF-RKS iter 63: -1357.27671591627745 2.30225e-01 9.57460e-04 ADIIS/DIIS
@DF-RKS iter 64: -1357.25605740466585 2.06585e-02 9.94902e-04 ADIIS/DIIS
@DF-RKS iter 65: -1357.25366082443156 2.39658e-03 1.00140e-03 ADIIS/DIIS
@DF-RKS iter 66: -1357.25151570673097 2.14512e-03 1.01120e-03 ADIIS/DIIS
@DF-RKS iter 67: -1357.25239019788955 -8.74491e-04 1.00610e-03 ADIIS/DIIS
@DF-RKS iter 68: -1357.22697644715254 2.54138e-02 1.07231e-03 ADIIS/DIIS
@DF-RKS iter 69: -1357.23982504211563 -1.28486e-02 1.03658e-03 ADIIS/DIIS
@DF-RKS iter 70: -1357.24526802440664 -5.44298e-03 1.02716e-03 ADIIS/DIIS
@DF-RKS iter 71: -1357.23477842660850 1.04896e-02 1.05080e-03 ADIIS/DIIS
@DF-RKS iter 72: -1357.32043676975468 -8.56583e-02 8.70858e-04 ADIIS/DIIS
@DF-RKS iter 73: -1356.87742579395308 4.43011e-01 1.74797e-03 ADIIS/DIIS
@DF-RKS iter 74: -1356.79907822894961 7.83476e-02 1.82996e-03 ADIIS/DIIS
@DF-RKS iter 75: -1357.43015949923779 -6.31081e-01 6.29782e-04 ADIIS/DIIS
@DF-RKS iter 76: -1357.44536813987793 -1.52086e-02 5.53197e-04 ADIIS/DIIS
@DF-RKS iter 77: -1357.47317329862494 -2.78052e-02 3.86515e-04 ADIIS/DIIS
@DF-RKS iter 78: -1357.49049359700871 -1.73203e-02 3.01973e-04 ADIIS/DIIS
@DF-RKS iter 79: -1357.49787706990651 -7.38347e-03 2.02039e-04 ADIIS/DIIS
@DF-RKS iter 80: -1357.49188153707382 5.99553e-03 2.79453e-04 ADIIS/DIIS
@DF-RKS iter 81: -1357.29766241040807 1.94219e-01 8.97978e-04 ADIIS/DIIS
@DF-RKS iter 82: -1357.46419670530395 -1.66534e-01 3.93621e-04 ADIIS/DIIS
@DF-RKS iter 83: -1357.49511559241478 -3.09189e-02 2.20496e-04 ADIIS/DIIS
@DF-RKS iter 84: -1357.50501560381167 -9.90001e-03 1.02430e-04 ADIIS/DIIS
@DF-RKS iter 85: -1357.50463497693795 3.80627e-04 1.13381e-04 ADIIS/DIIS
@DF-RKS iter 86: -1357.50201366216174 2.62131e-03 1.43477e-04 ADIIS/DIIS
@DF-RKS iter 87: -1357.49898243701841 3.03123e-03 1.78995e-04 ADIIS/DIIS
@DF-RKS iter 88: -1357.50013710491385 -1.15467e-03 1.63800e-04 ADIIS/DIIS
@DF-RKS iter 89: -1357.50675241130011 -6.61531e-03 5.41084e-05 DIIS
@DF-RKS iter 90: -1357.50639917134254 3.53240e-04 6.38167e-05 DIIS
@DF-RKS iter 91: -1357.27010789273390 2.36291e-01 9.62863e-04 ADIIS/DIIS
@DF-RKS iter 92: -1357.27519733963436 -5.08945e-03 9.50295e-04 ADIIS/DIIS
@DF-RKS iter 93: -1357.27602682246811 -8.29483e-04 9.45086e-04 ADIIS/DIIS
@DF-RKS iter 94: -1357.28089858082558 -4.87176e-03 9.35727e-04 ADIIS/DIIS
@DF-RKS iter 95: -1357.50716460896797 -2.26266e-01 3.54596e-05 DIIS
@DF-RKS iter 96: -1357.50591747057342 1.24714e-03 7.60599e-05 DIIS
@DF-RKS iter 97: -1357.50670004677409 -7.82576e-04 5.72304e-05 DIIS
@DF-RKS iter 98: -1357.50447242044970 2.22763e-03 1.02715e-04 ADIIS/DIIS
@DF-RKS iter 99: -1357.26861804336090 2.35854e-01 9.63305e-04 ADIIS/DIIS
@DF-RKS iter 100: -1357.50325177955528 -2.34634e-01 1.23879e-04 ADIIS/DIIS
@DF-RKS iter 101: -1357.50646969595527 -3.21792e-03 6.11508e-05 DIIS
@DF-RKS iter 102: -1357.27736130409403 2.29108e-01 9.43270e-04 ADIIS/DIIS
@DF-RKS iter 103: -1357.27495376186494 2.40754e-03 9.48025e-04 ADIIS/DIIS
@DF-RKS iter 104: -1357.27402696067657 9.26801e-04 9.50148e-04 ADIIS/DIIS
@DF-RKS iter 105: -1357.27409223336917 -6.52727e-05 9.50005e-04 ADIIS/DIIS
@DF-RKS iter 106: -1357.30098825824234 -2.68960e-02 9.02267e-04 ADIIS/DIIS
@DF-RKS iter 107: -1357.28019711697289 2.07911e-02 9.32574e-04 ADIIS/DIIS
@DF-RKS iter 108: -1357.22902712592304 5.11700e-02 1.05475e-03 ADIIS/DIIS
@DF-RKS iter 109: -1357.28099618967804 -5.19691e-02 9.54855e-04 ADIIS/DIIS
@DF-RKS iter 110: -1357.26710232782398 1.38939e-02 9.68444e-04 ADIIS/DIIS
@DF-RKS iter 111: -1357.39240718284645 -1.25305e-01 6.76857e-04 ADIIS/DIIS
@DF-RKS iter 112: -1354.31264440865607 3.07976e+00 3.60961e-03 ADIIS/DIIS
@DF-RKS iter 113: -1357.30776030191646 -2.99512e+00 9.47437e-04 ADIIS/DIIS
@DF-RKS iter 114: -1357.43008285766814 -1.22323e-01 5.96940e-04 ADIIS/DIIS
@DF-RKS iter 115: -1357.45973931628942 -2.96565e-02 4.43122e-04 ADIIS/DIIS
@DF-RKS iter 116: -1357.44992887312765 9.81044e-03 5.43293e-04 ADIIS/DIIS
@DF-RKS iter 117: -1357.45675890424991 -6.83003e-03 4.75309e-04 ADIIS/DIIS
@DF-RKS iter 118: -1357.49336149091096 -3.66026e-02 2.55327e-04 ADIIS/DIIS
@DF-RKS iter 119: -1357.45411034700101 3.92511e-02 5.10141e-04 ADIIS/DIIS
@DF-RKS iter 120: -1357.35355469332035 1.00556e-01 7.94538e-04 ADIIS/DIIS
@DF-RKS iter 121: -1357.49004583635178 -1.36491e-01 3.04028e-04 ADIIS/DIIS
@DF-RKS iter 122: -1357.30193922479612 1.88107e-01 9.12128e-04 ADIIS/DIIS
@DF-RKS iter 123: -1357.50416946621590 -2.02230e-01 1.23476e-04 ADIIS/DIIS
@DF-RKS iter 124: -1357.49986794981578 4.30152e-03 1.82540e-04 ADIIS/DIIS
@DF-RKS iter 125: -1357.22896632981156 2.70902e-01 1.08941e-03 ADIIS/DIIS
@DF-RKS iter 126: -1357.34593942441256 -1.16973e-01 8.02447e-04 ADIIS/DIIS
@DF-RKS iter 127: -1357.42785514045318 -8.19157e-02 5.64565e-04 ADIIS/DIIS
@DF-RKS iter 128: -1357.50466961998563 -7.68145e-02 1.12076e-04 ADIIS/DIIS
@DF-RKS iter 129: -1357.50661728474893 -1.94766e-03 6.00440e-05 DIIS
@DF-RKS iter 130: -1357.50620045110372 4.16834e-04 7.34641e-05 DIIS
@DF-RKS iter 131: -1357.50601378963779 1.86661e-04 7.26026e-05 DIIS
@DF-RKS iter 132: -1357.50255610664340 3.45768e-03 1.36133e-04 ADIIS/DIIS
@DF-RKS iter 133: -1357.26267897925572 2.39877e-01 9.74467e-04 ADIIS/DIIS
@DF-RKS iter 134: -1357.50667600151542 -2.43997e-01 5.72484e-05 DIIS
@DF-RKS iter 135: -1357.50563307197240 1.04293e-03 8.11204e-05 DIIS
@DF-RKS iter 136: -1357.26796776914671 2.37665e-01 9.63750e-04 ADIIS/DIIS
@DF-RKS iter 137: -1357.27080767227835 -2.83990e-03 9.57547e-04 ADIIS/DIIS
@DF-RKS iter 138: -1357.27429367845889 -3.48601e-03 9.50208e-04 ADIIS/DIIS
@DF-RKS iter 139: -1357.27995308591039 -5.65941e-03 9.38836e-04 ADIIS/DIIS
@DF-RKS iter 140: -1357.27804165379280 1.91143e-03 9.39727e-04 ADIIS/DIIS
@DF-RKS iter 141: -1357.46468396510772 -1.86642e-01 4.05484e-04 ADIIS/DIIS
@DF-RKS iter 142: -1357.50509423730887 -4.04103e-02 9.32567e-05 DIIS
@DF-RKS iter 143: -1357.49861344920623 6.48079e-03 1.81943e-04 ADIIS/DIIS
@DF-RKS iter 144: -1357.50715166996292 -8.53822e-03 3.99332e-05 DIIS
@DF-RKS iter 145: -1357.47579460776615 3.13571e-02 3.47886e-04 ADIIS/DIIS
@DF-RKS iter 146: -1357.40306286563191 7.27317e-02 6.32993e-04 ADIIS/DIIS
@DF-RKS iter 147: -1357.48580096302112 -8.27381e-02 2.83417e-04 ADIIS/DIIS
@DF-RKS iter 148: -1357.50130893321011 -1.55080e-02 1.47368e-04 ADIIS/DIIS
@DF-RKS iter 149: -1357.50668848212513 -5.37955e-03 5.80587e-05 DIIS
@DF-RKS iter 150: -1357.50715907835684 -4.70596e-04 3.85436e-05 DIIS
@DF-RKS iter 151: -1357.50294891539352 4.21016e-03 1.27580e-04 ADIIS/DIIS
@DF-RKS iter 152: -1357.33081747832830 1.72131e-01 8.30604e-04 ADIIS/DIIS
@DF-RKS iter 153: -1357.50633258555945 -1.75515e-01 6.69531e-05 DIIS
@DF-RKS iter 154: -1357.30970448726180 1.96628e-01 8.75399e-04 ADIIS/DIIS
@DF-RKS iter 155: -1357.28739763885346 2.23068e-02 9.22545e-04 ADIIS/DIIS
@DF-RKS iter 156: -1357.28230346428109 5.09417e-03 9.31389e-04 ADIIS/DIIS
@DF-RKS iter 157: -1357.28104273710301 1.26073e-03 9.33216e-04 ADIIS/DIIS
@DF-RKS iter 158: -1357.24650708043919 3.45357e-02 1.01244e-03 ADIIS/DIIS
@DF-RKS iter 159: -1357.26221532505019 -1.57082e-02 9.82794e-04 ADIIS/DIIS
@DF-RKS iter 160: -1357.26871250949216 -6.49718e-03 9.62160e-04 ADIIS/DIIS
@DF-RKS iter 161: -1357.25473994056665 1.39726e-02 9.90994e-04 ADIIS/DIIS
@DF-RKS iter 162: -1357.41805097807651 -1.63311e-01 6.30272e-04 ADIIS/DIIS
@DF-RKS iter 163: -1357.49086001189517 -7.28090e-02 2.61799e-04 ADIIS/DIIS
@DF-RKS iter 164: -1357.06167084280605 4.29189e-01 1.49541e-03 ADIIS/DIIS
@DF-RKS iter 165: -1357.47045093261045 -4.08780e-01 3.92125e-04 ADIIS/DIIS
@DF-RKS iter 166: -1357.49626239536201 -2.58115e-02 2.13855e-04 ADIIS/DIIS
@DF-RKS iter 167: -1357.50254752343335 -6.28513e-03 1.57569e-04 ADIIS/DIIS
@DF-RKS iter 168: -1357.50223581332580 3.11710e-04 1.51070e-04 ADIIS/DIIS
@DF-RKS iter 169: -1357.50400500462774 -1.76919e-03 1.20447e-04 ADIIS/DIIS
@DF-RKS iter 170: -1357.50672243900021 -2.71743e-03 5.93463e-05 DIIS
@DF-RKS iter 171: -1357.28496979533475 2.21753e-01 9.52138e-04 ADIIS/DIIS
@DF-RKS iter 172: -1357.50691097033291 -2.21941e-01 5.02025e-05 DIIS
@DF-RKS iter 173: -1357.25140735431819 2.55504e-01 1.00035e-03 ADIIS/DIIS
@DF-RKS iter 174: -1357.25277144034044 -1.36409e-03 9.97298e-04 ADIIS/DIIS
@DF-RKS iter 175: -1357.24750225700154 5.26918e-03 1.00835e-03 ADIIS/DIIS
@DF-RKS iter 176: -1357.25659547052283 -9.09321e-03 9.88240e-04 ADIIS/DIIS
@DF-RKS iter 177: -1357.24679878457323 9.79669e-03 1.00292e-03 ADIIS/DIIS
@DF-RKS iter 178: -1357.24848660401130 -1.68782e-03 1.00201e-03 ADIIS/DIIS
@DF-RKS iter 179: -1357.23999096029365 8.49564e-03 1.02160e-03 ADIIS/DIIS
@DF-RKS iter 180: -1357.24069709704554 -7.06137e-04 1.02030e-03 ADIIS/DIIS
@DF-RKS iter 181: -1357.21983447601997 2.08626e-02 1.06691e-03 ADIIS/DIIS
@DF-RKS iter 182: -1357.23880603096177 -1.89716e-02 1.02250e-03 ADIIS/DIIS
@DF-RKS iter 183: -1355.97526622806959 1.26354e+00 2.66958e-03 ADIIS/DIIS
@DF-RKS iter 184: -1357.26436366719190 -1.28910e+00 1.01031e-03 ADIIS/DIIS
@DF-RKS iter 185: -1357.40261416324074 -1.38250e-01 7.07911e-04 ADIIS/DIIS
@DF-RKS iter 186: -1357.29033754547390 1.12277e-01 1.02255e-03 ADIIS/DIIS
@DF-RKS iter 187: -1357.34165395751052 -5.13164e-02 9.08076e-04 ADIIS/DIIS
@DF-RKS iter 188: -1357.45750705261185 -1.15853e-01 4.64345e-04 ADIIS/DIIS
@DF-RKS iter 189: -1357.41077368458195 4.67334e-02 7.07226e-04 ADIIS/DIIS
@DF-RKS iter 190: -1357.49180006133747 -8.10264e-02 2.63928e-04 ADIIS/DIIS
@DF-RKS iter 191: -1357.32151022257199 1.70290e-01 8.62322e-04 ADIIS/DIIS
@DF-RKS iter 192: -1357.30047128402975 2.10389e-02 8.96215e-04 ADIIS/DIIS
@DF-RKS iter 193: -1357.48842473754871 -1.87953e-01 2.92534e-04 ADIIS/DIIS
@DF-RKS iter 194: -1357.46410620323672 2.43185e-02 4.16424e-04 ADIIS/DIIS
@DF-RKS iter 195: -1357.50370648903845 -3.96003e-02 1.27259e-04 ADIIS/DIIS
@DF-RKS iter 196: -1357.50640831791520 -2.70183e-03 7.62967e-05 DIIS
@DF-RKS iter 197: -1357.50566804671666 7.40271e-04 8.72438e-05 DIIS
@DF-RKS iter 198: -1357.50507398096033 5.94066e-04 9.73795e-05 DIIS
@DF-RKS iter 199: -1357.50554080704183 -4.66826e-04 8.42792e-05 DIIS
@DF-RKS iter 200: -1357.50693153841007 -1.39073e-03 5.06327e-05 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{143175720}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 18 December 2024 12:58PM
Process ID: 115
Host: openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-hmrnb
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 20.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 8, 1.0], [1, 2, 1.0], [1, 26, 1.0], [2, 3, 1.0], [3, 7, 1.0],
[3, 11, 1.0], [3, 4, 1.0], [3, 24, 1.0], [4, 5, 1.0], [5, 6, 1.0], [5, 19, 1.0],
[5, 20, 1.0], [6, 7, 1.0], [7, 8, 1.0], [7, 9, 1.0], [7, 17, 1.0], [9, 10, 1.0],
[10, 11, 1.0], [10, 12, 1.0], [10, 13, 1.0], [13, 14, 1.0], [13, 15, 1.0], [13, 16, 1.0],
[17, 18, 1.0], [20, 21, 1.0], [20, 22, 1.0], [20, 23, 1.0], [24, 25, 1.0], [26, 27, 1.0],
[26, 28, 1.0], [26, 29, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh:8]23([O:10][C:11]([O:12][Rh:4]2([O:3]1)([O:5][C:6]([O:7]3)([H:20])[C:21]([H:22])([H:23])[H:24])[O:25][H:26])([H:13])[C:14]([H:15])([H:16])[H:17])[O:18][H:19])[C:27]([H:28])([H:29])[H:30]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-5.927674513062108, -0.4755051469798011, -0.9501635391729523, -4.068175139118211,
-1.5299155302281842, -0.9494206887491214, -3.3579452448847604, -1.456522234640755,
1.5010982071125205, -0.4549225418731192, -1.0448791527600982, 2.419529575105939,
2.7675753017294253, -0.4253166953585654, 2.7140901392007337, 4.076651998940246,
-0.7362552564885606, 0.5115018595566925, 3.401021679117652, 0.7412347301042316,
-1.5024717282502105, 0.2657338264264068, 0.4094456084217458, -2.43926538460789,
-2.708729419841048, -0.29515746807485765, -2.7124526667256412, -0.2646960244352628,
3.4586327427430774, -1.3843780319688344, -1.5196684429594556, 3.571132566000044,
0.8818371011080044, -0.9167950185667647, 2.2058975030397194, 2.9801093030860373,
-3.60148748536526, 3.5051539346124243, 0.42271935822272017, -1.2354419019832545,
6.346016514100303, 1.7338600601993148, -2.0263219542500646, 6.5063758023840625,
3.6845704742730736, 0.8042950031217915, 6.8074375507549325, 1.7146241868926049,
-2.386694817920154, 7.607268038604388, 0.5365830940306048, 1.081507255163178,
-2.4641781883697713, -3.266470716447659, 1.5319365736891422, -3.075739218859408,
-4.892574891200626, 4.253459954475284, -2.699588711245561, -0.19683028701926797,
6.79900623975043, 0.016336611639134368, 1.1171614664387821, 7.77454255476319,
0.6416220914526296, -0.6600491180038072, 6.937940720916491, 1.424553948469898,
2.6449143106591833, 7.953503691589526, -1.6665667632670396, 1.6971682035659856,
0.3340440015921219, -3.9525021998141425, 1.9293367965274881, 0.7953258367013794,
-4.710501842430909, 0.22578111369394463, -4.900767967134167, -4.156241045464616,
-1.7733374570802098, -5.081249365101751, -4.256084219371046, -3.830935802416342,
-6.758720861448661, -4.644739990846549, -0.9411497676150586, -3.56725393003221,
-5.651413978126734, -1.2153851904160127],
'id': 127962228,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh:8]23([O:10][C:11]([O:12][Rh:4]2([O:3]1)([O:5][C:6]([O:7]3)([H:20])[C:21]([H:22])([H:23])[H:24])[O:25][H:26])([H:13])[C:14]([H:15])([H:16])[H:17])[O:18][H:19])[C:27]([H:28])([H:29])[H:30]',
'molecular_formula': 'C6H14O8Rh2',
'molecule_hash': '747de8c6bbdcae96815a437e47e2cf036e831d2d'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'C6H14O8Rh2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'O', 'Rh', 'O', 'C', 'O', 'Rh', 'O', 'O', 'C', 'O', 'H', 'C', 'H', 'H', 'H', 'O',
'H', 'H', 'C', 'H', 'H', 'H', 'O', 'H', 'C', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpo1uv7zsf_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-hmrnb
*** at Wed Dec 18 12:58:20 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 13, 15-17, 19-20, 22-24, 26, 28-30 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2, 6, 11, 14, 21, 27 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3, 5, 7, 9-10, 12, 18, 25 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4, 8 entry RH line 1867 (ECP: line 3234) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 20480 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -5.927674513062 -0.475505146980 -0.950163539173 1.007825032230
C -4.068175139118 -1.529915530228 -0.949420688749 12.000000000000
O -3.357945244885 -1.456522234641 1.501098207113 15.994914619570
RH -0.454922541873 -1.044879152760 2.419529575106 102.905498000000
O 2.767575301729 -0.425316695359 2.714090139201 15.994914619570
C 4.076651998940 -0.736255256489 0.511501859557 12.000000000000
O 3.401021679118 0.741234730104 -1.502471728250 15.994914619570
RH 0.265733826426 0.409445608422 -2.439265384608 102.905498000000
O -2.708729419841 -0.295157468075 -2.712452666726 15.994914619570
O -0.264696024435 3.458632742743 -1.384378031969 15.994914619570
C -1.519668442959 3.571132566000 0.881837101108 12.000000000000
O -0.916795018567 2.205897503040 2.980109303086 15.994914619570
H -3.601487485365 3.505153934612 0.422719358223 1.007825032230
C -1.235441901983 6.346016514100 1.733860060199 12.000000000000
H -2.026321954250 6.506375802384 3.684570474273 1.007825032230
H 0.804295003122 6.807437550755 1.714624186893 1.007825032230
H -2.386694817920 7.607268038604 0.536583094031 1.007825032230
O 1.081507255163 -2.464178188370 -3.266470716448 15.994914619570
H 1.531936573689 -3.075739218859 -4.892574891201 1.007825032230
H 4.253459954475 -2.699588711246 -0.196830287019 1.007825032230
C 6.799006239750 0.016336611639 1.117161466439 12.000000000000
H 7.774542554763 0.641622091453 -0.660049118004 1.007825032230
H 6.937940720916 1.424553948470 2.644914310659 1.007825032230
H 7.953503691590 -1.666566763267 1.697168203566 1.007825032230
O 0.334044001592 -3.952502199814 1.929336796527 15.994914619570
H 0.795325836701 -4.710501842431 0.225781113694 1.007825032230
C -4.900767967134 -4.156241045465 -1.773337457080 12.000000000000
H -5.081249365102 -4.256084219371 -3.830935802416 1.007825032230
H -6.758720861449 -4.644739990847 -0.941149767615 1.007825032230
H -3.567253930032 -5.651413978127 -1.215385190416 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.01526 B = 0.01420 C = 0.01334 [cm^-1]
Rotational constants: A = 457.40892 B = 425.55964 C = 399.97901 [MHz]
Nuclear repulsion = 1916.912781466674460
Charge = 0
Multiplicity = 1
Electrons = 148
Nalpha = 74
Nbeta = 74
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 238
Number of basis functions: 598
Number of Cartesian functions: 680
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 8
Number of ECP primitives: 28
Number of ECP core electrons: 56
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: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 616829
Total Blocks = 4436
Max Points = 256
Max Functions = 517
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 13, 15-17, 19-20, 22-24, 26, 28-30 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2, 6, 11, 14, 21, 27 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3, 5, 7, 9-10, 12, 18, 25 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4, 8 entry RH line 4152 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 4.256 GiB; user supplied 9.680 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 9912
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 15.4791
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 532
Number of basis functions: 1828
Number of Cartesian functions: 2326
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 5.320 [GiB].
Minimum eigenvalue in the overlap matrix is 2.0320931620E-04.
Reciprocal condition number of the overlap matrix is 1.9153038866E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
-------------------------
Irrep Nso Nmo
-------------------------
A 598 598
-------------------------
Total 598 598
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -1060.99075775446545 -1.06099e+03 0.00000e+00
@DF-RKS iter 1: -1055.49357253872768 5.49719e+00 5.81179e-03 ADIIS/DIIS
@DF-RKS iter 2: -1026.57496214448429 2.89186e+01 1.49980e-02 ADIIS/DIIS
@DF-RKS iter 3: -1055.01323821396340 -2.84383e+01 5.81967e-03 ADIIS/DIIS
@DF-RKS iter 4: -1048.31172733999438 6.70151e+00 8.19017e-03 ADIIS/DIIS
@DF-RKS iter 5: -1058.88906346252929 -1.05773e+01 2.80536e-03 ADIIS/DIIS
@DF-RKS iter 6: -1055.32766113794014 3.56140e+00 5.23468e-03 ADIIS/DIIS
@DF-RKS iter 7: -1059.40815678259150 -4.08050e+00 2.20572e-03 ADIIS/DIIS
@DF-RKS iter 8: -1059.32409872771746 8.40581e-02 2.24732e-03 ADIIS/DIIS
@DF-RKS iter 9: -1060.03266725716162 -7.08569e-01 8.87577e-04 ADIIS/DIIS
@DF-RKS iter 10: -1060.03160739829400 1.05986e-03 9.11785e-04 ADIIS/DIIS
@DF-RKS iter 11: -1060.11560452796061 -8.39971e-02 5.52914e-04 ADIIS/DIIS
@DF-RKS iter 12: -1060.11516103266695 4.43495e-04 4.63116e-04 ADIIS/DIIS
@DF-RKS iter 13: -1060.14416583458001 -2.90048e-02 3.32809e-04 ADIIS/DIIS
@DF-RKS iter 14: -1060.15309106874588 -8.92523e-03 2.21052e-04 ADIIS/DIIS
@DF-RKS iter 15: -1060.13321728541382 1.98738e-02 3.20898e-04 ADIIS/DIIS
@DF-RKS iter 16: -1060.15267979397800 -1.94625e-02 2.28119e-04 ADIIS/DIIS
@DF-RKS iter 17: -1060.15673439779539 -4.05460e-03 1.68644e-04 ADIIS/DIIS
@DF-RKS iter 18: -1060.14460672912583 1.21277e-02 2.65303e-04 ADIIS/DIIS
@DF-RKS iter 19: -1060.15026375828006 -5.65703e-03 2.59838e-04 ADIIS/DIIS
@DF-RKS iter 20: -1060.13763602856852 1.26277e-02 2.94124e-04 ADIIS/DIIS
@DF-RKS iter 21: -1060.13817593428166 -5.39906e-04 2.94088e-04 ADIIS/DIIS
@DF-RKS iter 22: -1060.15761505023534 -1.94391e-02 1.45820e-04 ADIIS/DIIS
@DF-RKS iter 23: -1060.13583757889796 2.17775e-02 3.04664e-04 ADIIS/DIIS
@DF-RKS iter 24: -1060.15682207091913 -2.09845e-02 1.57328e-04 ADIIS/DIIS
@DF-RKS iter 25: -1060.14261549141656 1.42066e-02 2.66239e-04 ADIIS/DIIS
@DF-RKS iter 26: -1060.15705051915847 -1.44350e-02 1.51024e-04 ADIIS/DIIS
@DF-RKS iter 27: -1060.15644555888321 6.04960e-04 1.59755e-04 ADIIS/DIIS
@DF-RKS iter 28: -1060.15249156199525 3.95400e-03 2.03943e-04 ADIIS/DIIS
@DF-RKS iter 29: -1060.15619449422320 -3.70293e-03 1.69341e-04 ADIIS/DIIS
@DF-RKS iter 30: -1060.15743274956480 -1.23826e-03 1.52079e-04 ADIIS/DIIS
@DF-RKS iter 31: -1060.15760220169022 -1.69452e-04 1.44176e-04 ADIIS/DIIS
@DF-RKS iter 32: -1060.15703016460634 5.72037e-04 1.52422e-04 ADIIS/DIIS
@DF-RKS iter 33: -1060.15802134078558 -9.91176e-04 1.38414e-04 ADIIS/DIIS
@DF-RKS iter 34: -1060.14477914737881 1.32422e-02 2.64404e-04 ADIIS/DIIS
@DF-RKS iter 35: -1060.15624846390892 -1.14693e-02 1.59287e-04 ADIIS/DIIS
@DF-RKS iter 36: -1060.12670100931450 2.95475e-02 3.88554e-04 ADIIS/DIIS
@DF-RKS iter 37: -1060.13935097486046 -1.26500e-02 2.88012e-04 ADIIS/DIIS
@DF-RKS iter 38: -1060.14093889582728 -1.58792e-03 2.76527e-04 ADIIS/DIIS
@DF-RKS iter 39: -1060.14998078652161 -9.04189e-03 2.17734e-04 ADIIS/DIIS
@DF-RKS iter 40: -1060.15787153441852 -7.89075e-03 1.42805e-04 ADIIS/DIIS
@DF-RKS iter 41: -1060.15810691424372 -2.35380e-04 1.38118e-04 ADIIS/DIIS
@DF-RKS iter 42: -1060.15806831926102 3.85950e-05 1.37929e-04 ADIIS/DIIS
@DF-RKS iter 43: -1060.15791546462788 1.52855e-04 1.39200e-04 ADIIS/DIIS
@DF-RKS iter 44: -1060.15780042604547 1.15039e-04 1.45045e-04 ADIIS/DIIS
@DF-RKS iter 45: -1060.15731992071619 4.80505e-04 1.53476e-04 ADIIS/DIIS
@DF-RKS iter 46: -1060.15716209638526 1.57824e-04 1.57490e-04 ADIIS/DIIS
@DF-RKS iter 47: -1060.15395300089972 3.20910e-03 1.92270e-04 ADIIS/DIIS
@DF-RKS iter 48: -1060.15662234906995 -2.66935e-03 1.58632e-04 ADIIS/DIIS
@DF-RKS iter 49: -1060.12994218752874 2.66802e-02 3.71422e-04 ADIIS/DIIS
@DF-RKS iter 50: -1060.13181061693922 -1.86843e-03 3.40171e-04 ADIIS/DIIS
@DF-RKS iter 51: -1060.13422394465715 -2.41333e-03 3.14154e-04 ADIIS/DIIS
@DF-RKS iter 52: -1060.13430031924827 -7.63746e-05 3.13752e-04 ADIIS/DIIS
@DF-RKS iter 53: -1060.13535823419852 -1.05791e-03 3.02491e-04 ADIIS/DIIS
@DF-RKS iter 54: -1060.13647671448439 -1.11848e-03 3.01565e-04 ADIIS/DIIS
@DF-RKS iter 55: -1060.13488701580900 1.58970e-03 3.17105e-04 ADIIS/DIIS
@DF-RKS iter 56: -1060.15569314523873 -2.08061e-02 1.79974e-04 ADIIS/DIIS
@DF-RKS iter 57: -1060.13219758865262 2.34956e-02 3.41658e-04 ADIIS/DIIS
@DF-RKS iter 58: -1060.14309464709459 -1.08971e-02 2.74507e-04 ADIIS/DIIS
@DF-RKS iter 59: -1060.12885540511797 1.42392e-02 4.40927e-04 ADIIS/DIIS
@DF-RKS iter 60: -1060.15674796820804 -2.78926e-02 1.62616e-04 ADIIS/DIIS
@DF-RKS iter 61: -1060.15745741417868 -7.09446e-04 1.47827e-04 ADIIS/DIIS
@DF-RKS iter 62: -1060.15711508747836 3.42327e-04 1.52780e-04 ADIIS/DIIS
@DF-RKS iter 63: -1060.15742322754568 -3.08140e-04 1.45852e-04 ADIIS/DIIS
@DF-RKS iter 64: -1060.13803570369532 1.93875e-02 2.97342e-04 ADIIS/DIIS
@DF-RKS iter 65: -1060.13437394281209 3.66176e-03 3.12610e-04 ADIIS/DIIS
@DF-RKS iter 66: -1060.13452790230895 -1.53959e-04 3.11378e-04 ADIIS/DIIS
@DF-RKS iter 67: -1060.13463872780540 -1.10825e-04 3.09864e-04 ADIIS/DIIS
@DF-RKS iter 68: -1060.13507958172863
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 61 | 60 | 0 | 118 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{143175738}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Thursday, 19 December 2024 09:28AM
Process ID: 421
Host: openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-9vshr
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 20.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 8, 1.0], [1, 2, 1.0], [1, 26, 1.0], [2, 3, 1.0], [3, 7, 1.0],
[3, 11, 1.0], [3, 4, 1.0], [3, 24, 1.0], [4, 5, 1.0], [5, 6, 1.0], [5, 19, 1.0],
[5, 20, 1.0], [6, 7, 1.0], [7, 8, 1.0], [7, 9, 1.0], [7, 17, 1.0], [9, 10, 1.0],
[10, 11, 1.0], [10, 12, 1.0], [10, 13, 1.0], [13, 14, 1.0], [13, 15, 1.0], [13, 16, 1.0],
[17, 18, 1.0], [20, 21, 1.0], [20, 22, 1.0], [20, 23, 1.0], [24, 25, 1.0], [26, 27, 1.0],
[26, 28, 1.0], [26, 29, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh+:8]23([O:7][C:6]([O:5][Rh+:4]2([O:3]1)([O:12][C:11]([O:10]3)([H:13])[C:14]([F:15])([F:16])[F:17])[O:25][H:26])([H:20])[C:21]([H:22])([H:23])[H:24])[O:18][H:19])[C:27]([H:28])([H:29])[H:30]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [4.232003287115728, -3.610744479199442, 1.354117617994775, 3.5784058990510728,
-2.0597850244876743, 2.6165426784255055, 0.9401933802739106, -2.5316895461378826,
3.032334410184784, -1.4031199769623683, 0.05339856894314411, 2.472692090645064,
-3.866230070906821, 1.961163089118234, 0.7947671974988096, -3.240895836413883,
4.281446273926346, -0.3978580224495608, -0.6146688761796038, 4.6581045848848435,
-0.7711426580742863, 1.807442751778765, 2.0473544541053235, -0.6279974936048894,
4.1094263572566225, 0.23639767917389884, 1.4196300439949818, 0.5526307339699527,
-0.3812107876822631, -3.3231995012840105, -1.2231340281546088, -1.97255168673407,
-2.803238997629211, -2.271371326444394, -2.465468830492731, -0.771346563848645,
-1.753390258773974, -3.15090938503877, -4.515568864078805, -1.5106970794650325,
-7.5760683625051515, -7.201041901431878, 0.1298982570091992, -8.748052208850368,
-5.965058359416564, -3.7202597592032403, -7.713160920014477, -6.362884004802909,
-0.9263027241667042, -6.127349368678517, -8.993955397511794, 4.341926823546903,
3.269608047515752, -2.860997984312081, 4.210668060283369, 2.5617943314314333,
-4.576322679217707, -4.129465179661036, 4.268921542898674, -2.300323280908898,
-4.324046916692808, 6.473652727840676, 1.1741862330799584, -4.000504039707245,
8.242638007292545, 0.13411509334914348, -6.362576524089928, 6.175009103464117,
1.4091068060125007, -3.395520651770904, 6.575225613171432, 3.0240763432780664,
-0.5563235245219338, 2.38772918499652, 5.019385496105686, -1.4851851691334674,
1.9696083264138162, 6.580242777494886, 4.960001602635787, -2.1817458056987165,
5.16532732269154, 4.797568856525295, -4.097834475902643, 5.9424302235792075,
6.960817472170368, -1.7354525484209105, 4.83291854953813, 4.1627084706353905,
-0.8100280853421791, 6.499062854695452],
'id': 127962307,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh+:8]23([O:7][C:6]([O:5][Rh+:4]2([O:3]1)([O:12][C:11]([O:10]3)([H:13])[C:14]([F:15])([F:16])[F:17])[O:25][H:26])([H:20])[C:21]([H:22])([H:23])[H:24])[O:18][H:19])[C:27]([H:28])([H:29])[H:30]',
'molecular_formula': 'C6F3H11O8Rh2',
'molecule_hash': 'e7004e4471d6ce2d80d793d49e6dbba1c36fda90'},
'molecular_charge': 2.0,
'molecular_multiplicity': 1,
'name': 'C6F3H11O8Rh2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'O', 'Rh', 'O', 'C', 'O', 'Rh', 'O', 'O', 'C', 'O', 'H', 'C', 'F', 'F', 'F', 'O',
'H', 'H', 'C', 'H', 'H', 'H', 'O', 'H', 'C', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpmqimclxc_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-9vshr
*** at Thu Dec 19 09:28:53 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 13, 19-20, 22-24, 26, 28-30 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2, 6, 11, 14, 21, 27 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3, 5, 7, 9-10, 12, 18, 25 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4, 8 entry RH line 1867 (ECP: line 3234) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 15-17 entry F line 222 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 20480 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 4.232003287116 -3.610744479199 1.354117617995 1.007825032230
C 3.578405899051 -2.059785024488 2.616542678426 12.000000000000
O 0.940193380274 -2.531689546138 3.032334410185 15.994914619570
RH -1.403119976962 0.053398568943 2.472692090645 102.905498000000
O -3.866230070907 1.961163089118 0.794767197499 15.994914619570
C -3.240895836414 4.281446273926 -0.397858022450 12.000000000000
O -0.614668876180 4.658104584885 -0.771142658074 15.994914619570
RH 1.807442751779 2.047354454105 -0.627997493605 102.905498000000
O 4.109426357257 0.236397679174 1.419630043995 15.994914619570
O 0.552630733970 -0.381210787682 -3.323199501284 15.994914619570
C -1.223134028155 -1.972551686734 -2.803238997629 12.000000000000
O -2.271371326444 -2.465468830493 -0.771346563849 15.994914619570
H -1.753390258774 -3.150909385039 -4.515568864079 1.007825032230
C -1.510697079465 -7.576068362505 -7.201041901432 12.000000000000
F 0.129898257009 -8.748052208850 -5.965058359417 18.998403162730
F -3.720259759203 -7.713160920014 -6.362884004803 18.998403162730
F -0.926302724167 -6.127349368679 -8.993955397512 18.998403162730
O 4.341926823547 3.269608047516 -2.860997984312 15.994914619570
H 4.210668060283 2.561794331431 -4.576322679218 1.007825032230
H -4.129465179661 4.268921542899 -2.300323280909 1.007825032230
C -4.324046916693 6.473652727841 1.174186233080 12.000000000000
H -4.000504039707 8.242638007293 0.134115093349 1.007825032230
H -6.362576524090 6.175009103464 1.409106806013 1.007825032230
H -3.395520651771 6.575225613171 3.024076343278 1.007825032230
O -0.556323524522 2.387729184997 5.019385496106 15.994914619570
H -1.485185169133 1.969608326414 6.580242777495 1.007825032230
C 4.960001602636 -2.181745805699 5.165327322692 12.000000000000
H 4.797568856525 -4.097834475903 5.942430223579 1.007825032230
H 6.960817472170 -1.735452548421 4.832918549538 1.007825032230
H 4.162708470635 -0.810028085342 6.499062854695 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.01095 B = 0.00493 C = 0.00481 [cm^-1]
Rotational constants: A = 328.26490 B = 147.83726 C = 144.24611 [MHz]
Nuclear repulsion = 2100.661123576022874
Charge = 2
Multiplicity = 1
Electrons = 170
Nalpha = 85
Nbeta = 85
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 259
Number of basis functions: 673
Number of Cartesian functions: 770
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 8
Number of ECP primitives: 28
Number of ECP core electrons: 56
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: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 625675
Total Blocks = 4510
Max Points = 256
Max Functions = 474
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 13, 19-20, 22-24, 26, 28-30 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2, 6, 11, 14, 21, 27 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3, 5, 7, 9-10, 12, 18, 25 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4, 8 entry RH line 4152 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 15-17 entry F line 378 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 4.656 GiB; user supplied 10.354 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 10602
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 33.7788
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 589
Number of basis functions: 2005
Number of Cartesian functions: 2545
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 4.646 [GiB].
Minimum eigenvalue in the overlap matrix is 3.4099815698E-04.
Reciprocal condition number of the overlap matrix is 3.7468368758E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 673 673
-------------------------
Total 673 673
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -1356.99178753104502 -1.35699e+03 0.00000e+00
@DF-RKS iter 1: -1345.94491907202269 1.10469e+01 6.57846e-03 DIIS/ADIIS
@DF-RKS iter 2: -1089.18510851194014 2.56760e+02 3.55183e-02 DIIS/ADIIS
@DF-RKS iter 3: -1316.52490919415595 -2.27340e+02 1.46452e-02 DIIS/ADIIS
@DF-RKS iter 4: -1304.29092712948886 1.22340e+01 9.73486e-03 DIIS/ADIIS
@DF-RKS iter 5: -1295.70801557855862 8.58291e+00 1.23526e-02 DIIS/ADIIS
@DF-RKS iter 6: -1347.71617270142360 -5.20082e+01 6.18822e-03 DIIS/ADIIS
@DF-RKS iter 7: -1347.77063212842222 -5.44594e-02 6.20961e-03 DIIS/ADIIS
@DF-RKS iter 8: -1351.61201533175540 -3.84138e+00 4.72970e-03 DIIS/ADIIS
@DF-RKS iter 9: -1350.36487344657507 1.24714e+00 5.28483e-03 DIIS/ADIIS
@DF-RKS iter 10: -1347.51095446038266 2.85392e+00 6.02151e-03 DIIS/ADIIS
@DF-RKS iter 11: -1357.30470826673650 -9.79375e+00 1.39434e-03 DIIS/ADIIS
@DF-RKS iter 12: -1355.90858171768127 1.39613e+00 2.90659e-03 DIIS/ADIIS
@DF-RKS iter 13: -1357.56033024972066 -1.65175e+00 9.02495e-04 DIIS/ADIIS
@DF-RKS iter 14: -1355.83614433499724 1.72419e+00 2.75928e-03 DIIS/ADIIS
@DF-RKS iter 15: -1356.02544869664030 -1.89304e-01 2.25916e-03 DIIS/ADIIS
@DF-RKS iter 16: -1357.43612934005978 -1.41068e+00 1.14840e-03 DIIS/ADIIS
@DF-RKS iter 17: -1357.52073227713186 -8.46029e-02 9.69359e-04 DIIS/ADIIS
@DF-RKS iter 18: -1357.51679510959298 3.93717e-03 9.69300e-04 DIIS/ADIIS
@DF-RKS iter 19: -1357.55685901234415 -4.00639e-02 8.93069e-04 DIIS/ADIIS
@DF-RKS iter 20: -1357.63011071843994 -7.32517e-02 7.02666e-04 DIIS/ADIIS
@DF-RKS iter 21: -1356.00265655558610 1.62745e+00 2.96176e-03 DIIS/ADIIS
@DF-RKS iter 22: -1357.70015452678854 -1.69750e+00 3.18260e-04 DIIS/ADIIS
@DF-RKS iter 23: -1356.68503304194701 1.01512e+00 1.34934e-03 DIIS/ADIIS
@DF-RKS iter 24: -1357.68945468216407 -1.00442e+00 4.01947e-04 DIIS/ADIIS
@DF-RKS iter 25: -1357.71921724064737 -2.97626e-02 1.09986e-04 DIIS/ADIIS
@DF-RKS iter 26: -1356.68917833108412 1.03004e+00 1.32948e-03 DIIS/ADIIS
@DF-RKS iter 27: -1356.69060603982848 -1.42771e-03 1.32978e-03 DIIS/ADIIS
@DF-RKS iter 28: -1356.69263321978406 -2.02718e-03 1.32501e-03 DIIS/ADIIS
@DF-RKS iter 29: -1356.69090560471250 1.72762e-03 1.32883e-03 DIIS/ADIIS
@DF-RKS iter 30: -1356.69021710918832 6.88496e-04 1.32999e-03 DIIS/ADIIS
@DF-RKS iter 31: -1356.69210804252407 -1.89093e-03 1.32604e-03 DIIS/ADIIS
@DF-RKS iter 32: -1356.68788099194057 4.22705e-03 1.33491e-03 DIIS/ADIIS
@DF-RKS iter 33: -1356.67050741035246 1.73736e-02 1.36987e-03 DIIS/ADIIS
@DF-RKS iter 34: -1356.68809690742773 -1.75895e-02 1.33238e-03 DIIS/ADIIS
@DF-RKS iter 35: -1356.68701276044931 1.08415e-03 1.33432e-03 DIIS/ADIIS
@DF-RKS iter 36: -1276.56392780773376 8.01231e+01 9.46883e-03 DIIS/ADIIS
@DF-RKS iter 37: -1356.29887619994315 -7.97349e+01 2.62265e-03 DIIS/ADIIS
@DF-RKS iter 38: -1356.04189716543783 2.56979e-01 2.65389e-03 DIIS/ADIIS
@DF-RKS iter 39: -1357.34111661104271 -1.29922e+00 1.38929e-03 DIIS/ADIIS
@DF-RKS iter 40: -1357.29487641561354 4.62402e-02 1.42231e-03 DIIS/ADIIS
@DF-RKS iter 41: -1357.46769438719321 -1.72818e-01 1.09315e-03 DIIS/ADIIS
@DF-RKS iter 42: -1357.61252102361368 -1.44827e-01 6.94628e-04 DIIS/ADIIS
@DF-RKS iter 43: -1357.64378869206416 -3.12677e-02 5.93166e-04 DIIS/ADIIS
@DF-RKS iter 44: -1357.64342356187990 3.65130e-04 6.06930e-04 DIIS/ADIIS
@DF-RKS iter 45: -1357.69512237267304 -5.16988e-02 3.40898e-04 DIIS/ADIIS
@DF-RKS iter 46: -1356.59011742059511 1.10500e+00 1.49951e-03 DIIS/ADIIS
@DF-RKS iter 47: -1357.71112485200456 -1.12101e+00 2.20634e-04 DIIS/ADIIS
@DF-RKS iter 48: -1356.68020899148087 1.03092e+00 1.34983e-03 DIIS/ADIIS
@DF-RKS iter 49: -1357.71389649356684 -1.03369e+00 2.01670e-04 DIIS/ADIIS
@DF-RKS iter 50: -1356.63750305642770 1.07639e+00 1.40817e-03 DIIS/ADIIS
@DF-RKS iter 51: -1356.66605918963251 -2.85561e-02 1.36123e-03 DIIS/ADIIS
@DF-RKS iter 52: -1356.66612542404823 -6.62344e-05 1.36562e-03 DIIS/ADIIS
@DF-RKS iter 53: -1357.70956852830636 -1.04344e+00 2.37828e-04 DIIS/ADIIS
@DF-RKS iter 54: -1357.71568822173890 -6.11969e-03 1.65234e-04 DIIS/ADIIS
@DF-RKS iter 55: -1356.66660779505378 1.04908e+00 1.36837e-03 DIIS/ADIIS
@DF-RKS iter 56: -1357.71879393159975 -1.05219e+00 1.13909e-04 DIIS/ADIIS
@DF-RKS iter 57: -1356.69512984764378 1.02366e+00 1.31330e-03 DIIS/ADIIS
@DF-RKS iter 58: -1356.68969421855809 5.43563e-03 1.32793e-03 DIIS/ADIIS
@DF-RKS iter 59: -1356.68953672971747 1.57489e-04 1.32619e-03 DIIS/ADIIS
@DF-RKS iter 60: -1356.69727828014629 -7.74155e-03 1.31539e-03 DIIS/ADIIS
@DF-RKS iter 61: -1356.69464712912486 2.63115e-03 1.31908e-03 DIIS/ADIIS
@DF-RKS iter 62: -1356.69130840695243 3.33872e-03 1.32620e-03 DIIS/ADIIS
@DF-RKS iter 63: -1356.69481947654094 -3.51107e-03 1.31960e-03 DIIS/ADIIS
@DF-RKS iter 64: -1356.69400862435396 8.10852e-04 1.31919e-03 DIIS/ADIIS
@DF-RKS iter 65: -1356.68266861320603 1.13400e-02 1.35050e-03 DIIS/ADIIS
@DF-RKS iter 66: -1356.69495945571225 -1.22908e-02 1.31661e-03 DIIS/ADIIS
@DF-RKS iter 67: -1258.54148828850475 9.81535e+01 9.95321e-03 DIIS/ADIIS
@DF-RKS iter 68: -1355.31797253521199 -9.67765e+01 3.02040e-03 DIIS/ADIIS
@DF-RKS iter 69: -1357.26945648633750 -1.95148e+00 1.53998e-03 DIIS/ADIIS
@DF-RKS iter 70: -1357.35130533491588 -8.18488e-02 1.39744e-03 DIIS/ADIIS
@DF-RKS iter 71: -1357.54689143909809 -1.95586e-01 8.90960e-04 DIIS/ADIIS
@DF-RKS iter 72: -1356.86273412563628 6.84157e-01 2.10631e-03 DIIS/ADIIS
@DF-RKS iter 73: -1357.62078582347158 -7.58052e-01 6.87428e-04 DIIS/ADIIS
@DF-RKS iter 74: -1357.63221408680124 -1.14283e-02 6.31943e-04 DIIS/ADIIS
@DF-RKS iter 75: -1357.62789578376805 4.31830e-03 6.56075e-04 DIIS/ADIIS
@DF-RKS iter 76: -1357.68597503152091 -5.80792e-02 3.98653e-04 DIIS/ADIIS
@DF-RKS iter 77: -1356.60136839632605 1.08461e+00 1.46296e-03 DIIS/ADIIS
@DF-RKS iter 78: -1357.70949189603243 -1.10812e+00 2.29189e-04 DIIS/ADIIS
@DF-RKS iter 79: -1357.71233162086673 -2.83972e-03 2.15525e-04 DIIS/ADIIS
@DF-RKS iter 80: -1356.64099484948383 1.07134e+00 1.40117e-03 DIIS/ADIIS
@DF-RKS iter 81: -1356.66198041638063 -2.09856e-02 1.36752e-03 DIIS/ADIIS
@DF-RKS iter 82: -1356.68492849066001 -2.29481e-02 1.32602e-03 DIIS/ADIIS
@DF-RKS iter 83: -1356.69032730135677 -5.39881e-03 1.32223e-03 DIIS/ADIIS
@DF-RKS iter 84: -1357.71462702804274 -1.02430e+00 1.89445e-04 DIIS/ADIIS
@DF-RKS iter 85: -1357.71945321410658 -4.82619e-03 1.35000e-04 DIIS/ADIIS
@DF-RKS iter 86: -1356.66531300483825 1.05414e+00 1.37026e-03 DIIS/ADIIS
@DF-RKS iter 87: -1357.71836039224399 -1.05305e+00 1.24719e-04 DIIS/ADIIS
@DF-RKS iter 88: -1356.68250756642419 1.03585e+00 1.33567e-03 DIIS/ADIIS
@DF-RKS iter 89: -1356.69738131394979 -1.48737e-02 1.31821e-03 DIIS/ADIIS
@DF-RKS iter 90: -1356.69050992579582 6.87139e-03 1.33680e-03 DIIS/ADIIS
@DF-RKS iter 91: -1356.69049544314385 1.44827e-05 1.32834e-03 DIIS/ADIIS
@DF-RKS iter 92: -1356.68985468577216 6.40757e-04 1.32798e-03 DIIS/ADIIS
@DF-RKS iter 93: -1356.69041739869908 -5.62713e-04 1.32689e-03 DIIS/ADIIS
@DF-RKS iter 94: -1356.68845724500056 1.96015e-03 1.33163e-03 DIIS/ADIIS
@DF-RKS iter 95: -1356.69033013046419 -1.87289e-03 1.31885e-03 DIIS/ADIIS
@DF-RKS iter 96: -1356.67349418576646 1.68359e-02 1.34669e-03 DIIS/ADIIS
@DF-RKS iter 97: -1356.69488658221212 -2.13924e-02 1.31634e-03 DIIS/ADIIS
@DF-RKS iter 98: -1275.24345358462256 8.14514e+01 1.06382e-02 DIIS/ADIIS
@DF-RKS iter 99: -1344.08789648190191 -6.88444e+01 4.63142e-03 DIIS/ADIIS
@DF-RKS iter 100: -1357.27062625488679 -1.31827e+01 1.54742e-03 DIIS/ADIIS
@DF-RKS iter 101: -1357.60339733125102 -3.32771e-01 7.56606e-04 DIIS/ADIIS
@DF-RKS iter 102: -1357.31690228175012 2.86495e-01 1.45431e-03 DIIS/ADIIS
@DF-RKS iter 103: -1357.47443086938756 -1.57529e-01 1.15999e-03 DIIS/ADIIS
@DF-RKS iter 104: -1357.68727326659223 -2.12842e-01 3.88975e-04 DIIS/ADIIS
@DF-RKS iter 105: -1357.60263745480029 8.46358e-02 7.71121e-04 DIIS/ADIIS
@DF-RKS iter 106: -1357.69604076578480 -9.34033e-02 3.39419e-04 DIIS/ADIIS
@DF-RKS iter 107: -1357.67912277216465 1.69180e-02 4.39790e-04 DIIS/ADIIS
@DF-RKS iter 108: -1357.65956318668077 1.95596e-02 5.42881e-04 DIIS/ADIIS
@DF-RKS iter 109: -1357.70871801260205 -4.91548e-02 2.67732e-04 DIIS/ADIIS
@DF-RKS iter 110: -1356.57098590534815 1.13773e+00 1.49674e-03 DIIS/ADIIS
@DF-RKS iter 111: -1357.71079406988088 -1.13981e+00 2.31929e-04 DIIS/ADIIS
@DF-RKS iter 112: -1357.71383361911398 -3.03955e-03 2.05052e-04 DIIS/ADIIS
@DF-RKS iter 113: -1356.66668100338006 1.04715e+00 1.36182e-03 DIIS/ADIIS
@DF-RKS iter 114: -1356.66928442328344 -2.60342e-03 1.36310e-03 DIIS/ADIIS
@DF-RKS iter 115: -1356.68357481713247 -1.42904e-02 1.34377e-03 DIIS/ADIIS
@DF-RKS iter 116: -1356.65018891043746 3.33859e-02 1.45250e-03 DIIS/ADIIS
@DF-RKS iter 117: -1356.65991935646525 -9.73045e-03 1.38897e-03 DIIS/ADIIS
@DF-RKS iter 118: -1356.66557479435141 -5.65544e-03 1.37351e-03 DIIS/ADIIS
@DF-RKS iter 119: -1356.66918664173409 -3.61185e-03 1.36709e-03 DIIS/ADIIS
@DF-RKS iter 120: -1357.70991717040147 -1.04073e+00 2.42599e-04 DIIS/ADIIS
@DF-RKS iter 121: -1356.69903423344113 1.01088e+00 1.31052e-03 DIIS/ADIIS
@DF-RKS iter 122: -1357.70503212415656 -1.00600e+00 3.03658e-04 DIIS/ADIIS
@DF-RKS iter 123: -1356.55350480355742 1.15153e+00 1.55231e-03 DIIS/ADIIS
@DF-RKS iter 124: -1357.70751918411452 -1.15401e+00 2.53920e-04 DIIS/ADIIS
@DF-RKS iter 125: -1356.71433163969300 9.93188e-01 1.29071e-03 DIIS/ADIIS
@DF-RKS iter 126: -1356.71571308560419 -1.38145e-03 1.30364e-03 DIIS/ADIIS
@DF-RKS iter 127: -1356.71496026079194 7.52825e-04 1.30358e-03 DIIS/ADIIS
@DF-RKS iter 128: -1356.71851665913005 -3.55640e-03 1.30573e-03 DIIS/ADIIS
@DF-RKS iter 129: -1356.71722802948625 1.28863e-03 1.31141e-03 DIIS/ADIIS
@DF-RKS iter 130: -1356.71219523468108 5.03279e-03 1.29460e-03 DIIS/ADIIS
@DF-RKS iter 131: -1357.71822665675313 -1.00603e+00 2.00244e-04 DIIS/ADIIS
@DF-RKS iter 132: -1356.69627859528168 1.02195e+00 1.32667e-03 DIIS/ADIIS
@DF-RKS iter 133: -1357.71406080295264 -1.01778e+00 2.31429e-04 DIIS/ADIIS
@DF-RKS iter 134: -1356.69018239844922 1.02388e+00 1.32175e-03 DIIS/ADIIS
@DF-RKS iter 135: -1356.69428465589499 -4.10226e-03 1.30998e-03 DIIS/ADIIS
@DF-RKS iter 136: -1356.92077272394545 -2.26488e-01 1.31449e-03 DIIS/ADIIS
@DF-RKS iter 137: -1357.71687443096585 -7.96102e-01 1.52891e-04 DIIS/ADIIS
@DF-RKS iter 138: -1356.75766267729796 9.59212e-01 1.32105e-03 DIIS/ADIIS
@DF-RKS iter 139: -1357.71917194183538 -9.61509e-01 1.75653e-04 DIIS/ADIIS
@DF-RKS iter 140: -1356.70175749194846 1.01741e+00 1.31165e-03 DIIS/ADIIS
@DF-RKS iter 141: -1356.70093606060504 8.21431e-04 1.31891e-03 DIIS/ADIIS
@DF-RKS iter 142: -1356.71157773924233 -1.06417e-02 1.28262e-03 DIIS/ADIIS
@DF-RKS iter 143: -1356.69877931673705 1.27984e-02 1.31295e-03 DIIS/ADIIS
@DF-RKS iter 144: -1356.70371625256803 -4.93694e-03 1.30614e-03 DIIS/ADIIS
@DF-RKS iter 145: -1356.68531472347286 1.84015e-02 1.34138e-03 DIIS/ADIIS
@DF-RKS iter 146: -1356.68932329138761 -4.00857e-03 1.33706e-03 DIIS/ADIIS
@DF-RKS iter 147: -1356.69800460959050 -8.68132e-03 1.31269e-03 DIIS/ADIIS
@DF-RKS iter 148: -1356.46718068453742 2.30824e-01 1.70387e-03 DIIS/ADIIS
@DF-RKS iter 149: -1357.71122057143884 -1.24404e+00 2.36074e-04 DIIS/ADIIS
@DF-RKS iter 150: -1357.67836091442246 3.28597e-02 4.65295e-04 DIIS/ADIIS
@DF-RKS iter 151: -1356.70219862483896 9.76162e-01 1.30827e-03 DIIS/ADIIS
@DF-RKS iter 152: -1356.69566564703928 6.53298e-03 1.32910e-03 DIIS/ADIIS
@DF-RKS iter 153: -1356.70187036900415 -6.20472e-03 1.33828e-03 DIIS/ADIIS
@DF-RKS iter 154: -1356.69766002063284 4.21035e-03 1.33291e-03 DIIS/ADIIS
@DF-RKS iter 155: -1356.70030495544961 -2.64493e-03 1.33564e-03 DIIS/ADIIS
@DF-RKS iter 156: -1356.70286091913476 -2.55596e-03 1.33035e-03 DIIS/ADIIS
@DF-RKS iter 157: -1356.70140008263047 1.46084e-03 1.32929e-03 DIIS/ADIIS
@DF-RKS iter 158: -1356.69641375100059 4.98633e-03 1.33276e-03 DIIS/ADIIS
@DF-RKS iter 159: -1357.71441011155503 -1.01800e+00 2.01457e-04 DIIS/ADIIS
@DF-RKS iter 160: -1356.38949119724498 1.32492e+00 1.79558e-03 DIIS/ADIIS
@DF-RKS iter 161: -1356.68789874566005 -2.98408e-01 1.33635e-03 DIIS/ADIIS
@DF-RKS iter 162: -1357.71430882063805 -1.02641e+00 2.07011e-04 DIIS/ADIIS
@DF-RKS iter 163: -1356.69372790431680 1.02058e+00 1.31686e-03 DIIS/ADIIS
@DF-RKS iter 164: -1356.70110062195999 -7.37272e-03 1.30839e-03 DIIS/ADIIS
@DF-RKS iter 165: -1356.69498372899625 6.11689e-03 1.32150e-03 DIIS/ADIIS
@DF-RKS iter 166: -1356.69244226235378 2.54147e-03 1.32676e-03 DIIS/ADIIS
@DF-RKS iter 167: -1356.70698145534925 -1.45392e-02 1.29965e-03 DIIS/ADIIS
@DF-RKS iter 168: -1356.70884279726056 -1.86134e-03 1.29327e-03 DIIS/ADIIS
@DF-RKS iter 169: -1356.70837645767915 4.66340e-04 1.29257e-03 DIIS/ADIIS
@DF-RKS iter 170: -1356.72525226243715 -1.68758e-02 1.29766e-03 DIIS/ADIIS
@DF-RKS iter 171: -1357.63772365749264 -9.12471e-01 5.33186e-04 DIIS/ADIIS
@DF-RKS iter 172: -1357.66212070200754 -2.43970e-02 5.31919e-04 DIIS/ADIIS
@DF-RKS iter 173: -1357.31402338488192 3.48097e-01 1.39820e-03 DIIS/ADIIS
@DF-RKS iter 174: -1357.70421040186716 -3.90187e-01 3.06092e-04 DIIS/ADIIS
@DF-RKS iter 175: -1357.71180150309920 -7.59110e-03 2.20218e-04 DIIS/ADIIS
@DF-RKS iter 176: -1357.70287948182317 8.92202e-03 3.06140e-04 DIIS/ADIIS
@DF-RKS iter 177: -1357.71827644711743 -1.53970e-02 1.21340e-04 DIIS/ADIIS
@DF-RKS iter 178: -1357.71882720832400 -5.50761e-04 1.21816e-04 DIIS/ADIIS
@DF-RKS iter 179: -1356.68407898374244 1.03475e+00 1.33129e-03 DIIS/ADIIS
@DF-RKS iter 180: -1356.68444073489150 -3.61751e-04 1.33576e-03 DIIS/ADIIS
@DF-RKS iter 181: -1356.70039313676602 -1.59524e-02 1.30883e-03 DIIS/ADIIS
@DF-RKS iter 182: -1356.69353913784653 6.85400e-03 1.31919e-03 DIIS/ADIIS
@DF-RKS iter 183: -1356.69891657076892 -5.37743e-03 1.31403e-03 DIIS/ADIIS
@DF-RKS iter 184: -1356.68416116299318 1.47554e-02 1.36146e-03 DIIS/ADIIS
@DF-RKS iter 185: -1356.68958457337612 -5.42341e-03 1.33337e-03 DIIS/ADIIS
@DF-RKS iter 186: -1356.69152927783330 -1.94470e-03 1.32937e-03 DIIS/ADIIS
@DF-RKS iter 187: -1356.69181385575553 -2.84578e-04 1.32914e-03 DIIS/ADIIS
@DF-RKS iter 188: -1356.66989108752864 2.19228e-02 1.37442e-03 DIIS/ADIIS
@DF-RKS iter 189: -1276.10371446431623 8.05662e+01 9.53267e-03 DIIS/ADIIS
@DF-RKS iter 190: -1356.57741211999792 -8.04737e+01 2.35795e-03 DIIS/ADIIS
@DF-RKS iter 191: -1357.29391668992685 -7.16505e-01 1.42432e-03 DIIS/ADIIS
@DF-RKS iter 192: -1357.14158709406411 1.52330e-01 1.68893e-03 DIIS/ADIIS
@DF-RKS iter 193: -1357.34353322454035 -2.01946e-01 1.36873e-03 DIIS/ADIIS
@DF-RKS iter 194: -1357.63955177374987 -2.96019e-01 6.04996e-04 DIIS/ADIIS
@DF-RKS iter 195: -1357.66672991089467 -2.71781e-02 4.82830e-04 DIIS/ADIIS
@DF-RKS iter 196: -1357.66970596813417 -2.97606e-03 4.88646e-04 DIIS/ADIIS
@DF-RKS iter 197: -1357.69663820259552 -2.69322e-02 3.38665e-04 DIIS/ADIIS
@DF-RKS iter 198: -1357.69656251096171 7.56916e-05 3.34236e-04 DIIS/ADIIS
@DF-RKS iter 199: -1356.54641200005040 1.15015e+00 1.56763e-03 DIIS/ADIIS
@DF-RKS iter 200: -1356.81919467131456 -2.72783e-01 1.33709e-03 DIIS/ADIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{143175719}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Thursday, 19 December 2024 08:27AM
Process ID: 343
Host: openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-2c8vw
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 20.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 8, 1.0], [1, 2, 1.0], [1, 26, 1.0], [2, 3, 1.0], [3, 7, 1.0],
[3, 11, 1.0], [3, 4, 1.0], [3, 24, 1.0], [4, 5, 1.0], [5, 6, 1.0], [5, 19, 1.0],
[5, 20, 1.0], [6, 7, 1.0], [7, 8, 1.0], [7, 9, 1.0], [7, 17, 1.0], [9, 10, 1.0],
[10, 11, 1.0], [10, 12, 1.0], [10, 13, 1.0], [13, 14, 1.0], [13, 15, 1.0], [13, 16, 1.0],
[17, 18, 1.0], [20, 21, 1.0], [20, 22, 1.0], [20, 23, 1.0], [24, 25, 1.0], [26, 27, 1.0],
[26, 28, 1.0], [26, 29, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh+:8]23([O:7][C:6]([O:5][Rh+:4]2([O:3]1)([O:12][C:11]([O:10]3)([H:13])[C:14]([F:15])([F:16])[F:17])[O:25][H:26])([H:20])[C:21]([H:22])([H:23])[H:24])[O:18][H:19])[C:27]([H:28])([H:29])[H:30]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-3.192483263406976, -5.551134540818846, 0.7938494767374028, -1.2142541203974968,
-5.074043408727823, 0.17392095858964468, 0.0525156487020835, -4.065937563896912,
2.2378621901593196, -0.165993479003216, -0.35507352976992834, 2.4572153892018758,
3.46713618622966, -0.2834670100016268, 2.431081863707843, 4.7077103337382225,
-1.9002666033035422, 0.7870521783330598, 3.4676457277965156, -2.315994281135303,
-1.475501901693172, 0.38581440602188816, -0.34666871868837357, -1.9994233618873072,
-1.624111788352372, -3.3744538047150727, -1.7776313487471453, -2.5965031540390493,
2.230419278557401, -2.2521368213583846, -2.680960155834939, 3.6848481150769787,
-0.3295177304420868, -1.6130659218840835, 3.3618936675237183, 1.7970671902137434,
-3.869762534475015, 5.401809960388448, -0.5348381734623016, -8.047455233775619,
11.442111207791191, -1.2708766907676572, -7.2473711284506095, 12.157198877017558,
-3.3910914053870753, -9.97123105038475, 10.047767282818407, -1.1220815341602093,
-6.958482400190202, 12.168275435476412, 0.7145559015903352, 2.1954637202626106,
2.4755867493491617, -3.2452168637473, 4.036901213674217, 2.2750913889329443,
-3.199111338160639, 4.844738558547804, -3.7874588814180394, 1.7478876906526997,
7.474897496637699, -0.9617263607606749, 0.4005212753343869, 8.403583512159772,
-0.9412848850340118, 2.2527214467916807, 7.469570215549844, 0.9473739664320221,
-0.4049564644452351, 8.43525121845397, -2.2868038530906056, -0.8695303842451925,
-3.0339302288255645, -0.5532726708091649, 4.523246652929808, -3.514191921553005,
-2.291313315066946, 4.978931602085999, 0.00032891085571316414, -7.600724803776496,
-0.7049805332374373, 0.06545031054069798, -8.895951801441544, 0.9113167031037163,
-1.1792281059159804, -8.404402454920696, -2.208739393528481, 1.9020170372990548,
-7.202397461987993, -1.4215965841762306],
'id': 127962294,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh+:8]23([O:7][C:6]([O:5][Rh+:4]2([O:3]1)([O:12][C:11]([O:10]3)([H:13])[C:14]([F:15])([F:16])[F:17])[O:25][H:26])([H:20])[C:21]([H:22])([H:23])[H:24])[O:18][H:19])[C:27]([H:28])([H:29])[H:30]',
'molecular_formula': 'C6F3H11O8Rh2',
'molecule_hash': 'def73fa5aa4e89e9c6db5a60bf0bbdecbf5cd38f'},
'molecular_charge': 2.0,
'molecular_multiplicity': 1,
'name': 'C6F3H11O8Rh2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'O', 'Rh', 'O', 'C', 'O', 'Rh', 'O', 'O', 'C', 'O', 'H', 'C', 'F', 'F', 'F', 'O',
'H', 'H', 'C', 'H', 'H', 'H', 'O', 'H', 'C', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp710dzpmo_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-2c8vw
*** at Thu Dec 19 08:27:37 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 13, 19-20, 22-24, 26, 28-30 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2, 6, 11, 14, 21, 27 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3, 5, 7, 9-10, 12, 18, 25 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4, 8 entry RH line 1867 (ECP: line 3234) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 15-17 entry F line 222 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 20480 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -3.192483263407 -5.551134540819 0.793849476737 1.007825032230
C -1.214254120397 -5.074043408728 0.173920958590 12.000000000000
O 0.052515648702 -4.065937563897 2.237862190159 15.994914619570
RH -0.165993479003 -0.355073529770 2.457215389202 102.905498000000
O 3.467136186230 -0.283467010002 2.431081863708 15.994914619570
C 4.707710333738 -1.900266603304 0.787052178333 12.000000000000
O 3.467645727797 -2.315994281135 -1.475501901693 15.994914619570
RH 0.385814406022 -0.346668718688 -1.999423361887 102.905498000000
O -1.624111788352 -3.374453804715 -1.777631348747 15.994914619570
O -2.596503154039 2.230419278557 -2.252136821358 15.994914619570
C -2.680960155835 3.684848115077 -0.329517730442 12.000000000000
O -1.613065921884 3.361893667524 1.797067190214 15.994914619570
H -3.869762534475 5.401809960388 -0.534838173462 1.007825032230
C -8.047455233776 11.442111207791 -1.270876690768 12.000000000000
F -7.247371128451 12.157198877018 -3.391091405387 18.998403162730
F -9.971231050385 10.047767282818 -1.122081534160 18.998403162730
F -6.958482400190 12.168275435476 0.714555901590 18.998403162730
O 2.195463720263 2.475586749349 -3.245216863747 15.994914619570
H 4.036901213674 2.275091388933 -3.199111338161 1.007825032230
H 4.844738558548 -3.787458881418 1.747887690653 1.007825032230
C 7.474897496638 -0.961726360761 0.400521275334 12.000000000000
H 8.403583512160 -0.941284885034 2.252721446792 1.007825032230
H 7.469570215550 0.947373966432 -0.404956464445 1.007825032230
H 8.435251218454 -2.286803853091 -0.869530384245 1.007825032230
O -3.033930228826 -0.553272670809 4.523246652930 15.994914619570
H -3.514191921553 -2.291313315067 4.978931602086 1.007825032230
C 0.000328910856 -7.600724803776 -0.704980533237 12.000000000000
H 0.065450310541 -8.895951801442 0.911316703104 1.007825032230
H -1.179228105916 -8.404402454921 -2.208739393528 1.007825032230
H 1.902017037299 -7.202397461988 -1.421596584176 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.01441 B = 0.00332 C = 0.00321 [cm^-1]
Rotational constants: A = 431.99833 B = 99.42592 C = 96.29579 [MHz]
Nuclear repulsion = 2040.292208781741238
Charge = 2
Multiplicity = 1
Electrons = 170
Nalpha = 85
Nbeta = 85
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 259
Number of basis functions: 673
Number of Cartesian functions: 770
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 8
Number of ECP primitives: 28
Number of ECP core electrons: 56
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: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 626467
Total Blocks = 4520
Max Points = 256
Max Functions = 464
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 13, 19-20, 22-24, 26, 28-30 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2, 6, 11, 14, 21, 27 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3, 5, 7, 9-10, 12, 18, 25 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4, 8 entry RH line 4152 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 15-17 entry F line 378 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 4.416 GiB; user supplied 10.410 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 10659
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 37.3259
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 589
Number of basis functions: 2005
Number of Cartesian functions: 2545
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 4.590 [GiB].
Minimum eigenvalue in the overlap matrix is 2.7802747658E-04.
Reciprocal condition number of the overlap matrix is 2.8647781753E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
-------------------------
Irrep Nso Nmo
-------------------------
A 673 673
-------------------------
Total 673 673
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -1357.04601903308094 -1.35705e+03 0.00000e+00
@DF-RKS iter 1: -1345.74498161248198 1.13010e+01 6.47945e-03 ADIIS/DIIS
@DF-RKS iter 2: -1066.12554150226583 2.79619e+02 3.86965e-02 ADIIS/DIIS
@DF-RKS iter 3: -1311.10689707894198 -2.44981e+02 1.55952e-02 ADIIS/DIIS
@DF-RKS iter 4: -1285.65849992575704 2.54484e+01 1.05418e-02 ADIIS/DIIS
@DF-RKS iter 5: -1286.77055392308580 -1.11205e+00 1.19779e-02 ADIIS/DIIS
@DF-RKS iter 6: -1345.74777519252279 -5.89772e+01 6.88412e-03 ADIIS/DIIS
@DF-RKS iter 7: -1343.82232050537596 1.92545e+00 7.24543e-03 ADIIS/DIIS
@DF-RKS iter 8: -1353.60767978336935 -9.78536e+00 4.29317e-03 ADIIS/DIIS
@DF-RKS iter 9: -1351.93275828615583 1.67492e+00 4.71705e-03 ADIIS/DIIS
@DF-RKS iter 10: -1356.58092655525024 -4.64817e+00 2.28602e-03 ADIIS/DIIS
@DF-RKS iter 11: -1355.78925605023346 7.91671e-01 2.92843e-03 ADIIS/DIIS
@DF-RKS iter 12: -1347.98155458603469 7.80770e+00 5.79703e-03 ADIIS/DIIS
@DF-RKS iter 13: -1352.89982584932022 -4.91827e+00 4.35537e-03 ADIIS/DIIS
@DF-RKS iter 14: -1357.30707499292430 -4.40725e+00 1.41996e-03 ADIIS/DIIS
@DF-RKS iter 15: -1357.16381984254622 1.43255e-01 1.62979e-03 ADIIS/DIIS
@DF-RKS iter 16: -1357.37125958849902 -2.07440e-01 1.28424e-03 ADIIS/DIIS
@DF-RKS iter 17: -1357.63376106829469 -2.62501e-01 7.43227e-04 ADIIS/DIIS
@DF-RKS iter 18: -1356.16202768018275 1.47173e+00 2.09352e-03 ADIIS/DIIS
@DF-RKS iter 19: -1357.36656498757998 -1.20454e+00 1.35191e-03 ADIIS/DIIS
@DF-RKS iter 20: -1357.32757739857016 3.89876e-02 1.41511e-03 ADIIS/DIIS
@DF-RKS iter 21: -1357.28221573666974 4.53617e-02 1.45984e-03 ADIIS/DIIS
@DF-RKS iter 22: -1357.36274127967681 -8.05255e-02 1.30316e-03 ADIIS/DIIS
@DF-RKS iter 23: -1352.95929106989479 4.40345e+00 4.54757e-03 ADIIS/DIIS
@DF-RKS iter 24: -1357.69718880977916 -4.73790e+00 4.42382e-04 ADIIS/DIIS
@DF-RKS iter 25: -1357.69057649782485 6.61231e-03 4.84592e-04 ADIIS/DIIS
@DF-RKS iter 26: -1357.72570845876226 -3.51320e-02 2.13350e-04 ADIIS/DIIS
@DF-RKS iter 27: -1356.61096822944319 1.11474e+00 1.35722e-03 ADIIS/DIIS
@DF-RKS iter 28: -1357.71913879465205 -1.10817e+00 2.81144e-04 ADIIS/DIIS
@DF-RKS iter 29: -1356.63293668146389 1.08620e+00 1.35145e-03 ADIIS/DIIS
@DF-RKS iter 30: -1357.11234362685764 -4.79407e-01 1.27897e-03 ADIIS/DIIS
@DF-RKS iter 31: -1357.42316851364080 -3.10825e-01 9.59801e-04 ADIIS/DIIS
@DF-RKS iter 32: -1357.73031967914994 -3.07151e-01 1.64696e-04 ADIIS/DIIS
@DF-RKS iter 33: -1357.72861599120847 1.70369e-03 1.82157e-04 ADIIS/DIIS
@DF-RKS iter 34: -1357.73301240996398 -4.39642e-03 1.13773e-04 ADIIS/DIIS
@DF-RKS iter 35: -1357.73401567428118 -1.00326e-03 1.13722e-04 ADIIS/DIIS
@DF-RKS iter 36: -1357.73467403692894 -6.58363e-04 8.62912e-05 DIIS
@DF-RKS iter 37: -1357.73310820430993 1.56583e-03 1.20625e-04 ADIIS/DIIS
@DF-RKS iter 38: -1357.73721348637901 -4.10528e-03 5.90936e-05 DIIS
@DF-RKS iter 39: -1357.73835438822994 -1.14090e-03 4.16842e-05 DIIS
@DF-RKS iter 40: -1356.61953864697239 1.11882e+00 1.36850e-03 ADIIS/DIIS
@DF-RKS iter 41: -1356.63593435403914 -1.63957e-02 1.36285e-03 ADIIS/DIIS
@DF-RKS iter 42: -1356.63830255758307 -2.36820e-03 1.36778e-03 ADIIS/DIIS
@DF-RKS iter 43: -1356.65489179432052 -1.65892e-02 1.36541e-03 ADIIS/DIIS
@DF-RKS iter 44: -1356.63918965085031 1.57021e-02 1.35669e-03 ADIIS/DIIS
@DF-RKS iter 45: -1356.64359312814213 -4.40348e-03 1.35497e-03 ADIIS/DIIS
@DF-RKS iter 46: -1356.62781475394399 1.57784e-02 1.34168e-03 ADIIS/DIIS
@DF-RKS iter 47: -1356.62405006866038 3.76469e-03 1.35283e-03 ADIIS/DIIS
@DF-RKS iter 48: -1356.62245990494216 1.59016e-03 1.35711e-03 ADIIS/DIIS
@DF-RKS iter 49: -1356.62588155494450 -3.42165e-03 1.34655e-03 ADIIS/DIIS
@DF-RKS iter 50: -1255.57719676298007 1.01049e+02 9.50308e-03 ADIIS/DIIS
@DF-RKS iter 51: -1354.53038948560538 -9.89532e+01 2.76692e-03 ADIIS/DIIS
@DF-RKS iter 52: -1357.33308767121002 -2.80270e+00 1.40178e-03 ADIIS/DIIS
@DF-RKS iter 53: -1357.04610374809818 2.86984e-01 1.84236e-03 ADIIS/DIIS
@DF-RKS iter 54: -1357.64260871735110 -5.96505e-01 6.70918e-04 ADIIS/DIIS
@DF-RKS iter 55: -1357.55327753157576 8.93312e-02 9.81530e-04 ADIIS/DIIS
@DF-RKS iter 56: -1357.69063017177632 -1.37353e-01 4.77547e-04 ADIIS/DIIS
@DF-RKS iter 57: -1357.68586705563803 4.76312e-03 4.88213e-04 ADIIS/DIIS
@DF-RKS iter 58: -1357.71553739338901 -2.96703e-02 3.08284e-04 ADIIS/DIIS
@DF-RKS iter 59: -1357.70517077735144 1.03666e-02 3.83659e-04 ADIIS/DIIS
@DF-RKS iter 60: -1357.67916491774031 2.60059e-02 5.19331e-04 ADIIS/DIIS
@DF-RKS iter 61: -1356.61330770940344 1.06586e+00 1.35698e-03 ADIIS/DIIS
@DF-RKS iter 62: -1357.72260227226798 -1.10929e+00 2.53670e-04 ADIIS/DIIS
@DF-RKS iter 63: -1357.72938597061716 -6.78370e-03 1.70963e-04 ADIIS/DIIS
@DF-RKS iter 64: -1356.61075364249950 1.11863e+00 1.36908e-03 ADIIS/DIIS
@DF-RKS ite
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 62 | 48 | 17 | 112 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Thursday, 19 December 2024 12:46PM
Process ID: 103
Host: openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-8db98
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 20.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 8, 1.0], [1, 2, 1.0], [1, 22, 1.0], [2, 3, 1.0], [3, 7, 1.0],
[3, 4, 1.0], [3, 18, 1.0], [3, 20, 1.0], [4, 5, 1.0], [5, 6, 1.0], [5, 13, 1.0],
[5, 14, 1.0], [6, 7, 1.0], [7, 8, 1.0], [7, 9, 1.0], [7, 11, 1.0], [9, 10, 1.0],
[11, 12, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 1.0], [18, 19, 1.0], [20, 21, 1.0],
[22, 23, 1.0], [22, 24, 1.0], [22, 25, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh+:8]2([O:7][C:6]([O:5][Rh+:4]2([O:3]1)([O:19][H:20])[O:21][H:22])([H:14])[C:15]([H:16])([H:17])[H:18])([O:10][H:11])[O:12][H:13])[C:23]([H:24])([H:25])[H:26]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-4.4857456454648785, 2.922857831664438, -1.5955490682028697, -4.154932855277186,
1.4081268571892485, -0.2333970598071927, -3.6198984788611117, -0.5711455433027366,
-1.6970539406973275, -0.06530192126588054, -0.057122201805074, -2.038577739419483,
3.3114116604530563, 0.35297053490879265, -2.3915913199082874, 4.888161400259934,
-0.9516741801417876, -0.472195003770413, 3.6914192268747907, -0.5338712293917351,
1.9367881879344147, 0.10910292800467114, -0.516402984692833, 1.9662518745340334,
-2.354626445538534, 2.179811500719171, 1.4781599511925194, -1.4373112746629242,
-3.935475133672765, 1.8849774136454658, -3.282906717267956, -3.9094694525486093,
1.5900479057941677, -0.46439246133231427, -0.8751518483207784, 5.533180654721568,
0.23864517248587921, 0.26644610934389495, 6.865864569760451, 5.0493194497289755,
-3.0373329993820195, -0.8162156333136916, 7.329094490135686, 0.6580969458884914,
-0.6944076007522316, 7.609112918506271, 1.1384167221707129, -2.6790204946917586,
7.056385512070407, 2.4163453427164048, 0.30829836695982676, 8.973074251640616,
-0.3544613065805861, 0.058213535308275596, -0.778706846507621, 3.0269183706450438,
-3.9945304171334346, -0.764217175476241, 4.557465766970176, -2.896042348484898,
-0.49659281563442653, -2.7230470566059295, -4.442181374768106, -0.31929750665244866,
-4.43823216749894, -3.6531996721908992, -6.095615831033553, 0.8261582046232122,
1.1115305379312912, -6.754581496070223, 2.5277408186174517, 2.0189500683665855,
-5.719687148672847, -0.6587395079811831, 2.508496403201053, -7.461912360445975,
0.2807706064513919, -0.3583954362042369],
'id': 127962254,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh+:8]2([O:7][C:6]([O:5][Rh+:4]2([O:3]1)([O:19][H:20])[O:21][H:22])([H:14])[C:15]([H:16])([H:17])[H:18])([O:10][H:11])[O:12][H:13])[C:23]([H:24])([H:25])[H:26]',
'molecular_formula': 'C4H12O8Rh2',
'molecule_hash': '6efba152540d2260e35c992f8004d655cd9ae19b'},
'molecular_charge': 2.0,
'molecular_multiplicity': 1,
'name': 'C4H12O8Rh2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'O', 'Rh', 'O', 'C', 'O', 'Rh', 'O', 'O', 'H', 'O', 'H', 'H', 'C', 'H', 'H', 'H',
'O', 'H', 'O', 'H', 'C', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp624ub80f_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-8db98
*** at Thu Dec 19 12:46:06 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 11, 13-14, 16-18, 20, 22, 24-26 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2, 6, 15, 23 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3, 5, 7, 9-10, 12, 19, 21 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4, 8 entry RH line 1867 (ECP: line 3234) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 20480 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -4.485745645465 2.922857831664 -1.595549068203 1.007825032230
C -4.154932855277 1.408126857189 -0.233397059807 12.000000000000
O -3.619898478861 -0.571145543303 -1.697053940697 15.994914619570
RH -0.065301921266 -0.057122201805 -2.038577739419 102.905498000000
O 3.311411660453 0.352970534909 -2.391591319908 15.994914619570
C 4.888161400260 -0.951674180142 -0.472195003770 12.000000000000
O 3.691419226875 -0.533871229392 1.936788187934 15.994914619570
RH 0.109102928005 -0.516402984693 1.966251874534 102.905498000000
O -2.354626445539 2.179811500719 1.478159951193 15.994914619570
O -1.437311274663 -3.935475133673 1.884977413645 15.994914619570
H -3.282906717268 -3.909469452549 1.590047905794 1.007825032230
O -0.464392461332 -0.875151848321 5.533180654722 15.994914619570
H 0.238645172486 0.266446109344 6.865864569760 1.007825032230
H 5.049319449729 -3.037332999382 -0.816215633314 1.007825032230
C 7.329094490136 0.658096945888 -0.694407600752 12.000000000000
H 7.609112918506 1.138416722171 -2.679020494692 1.007825032230
H 7.056385512070 2.416345342716 0.308298366960 1.007825032230
H 8.973074251641 -0.354461306581 0.058213535308 1.007825032230
O -0.778706846508 3.026918370645 -3.994530417133 15.994914619570
H -0.764217175476 4.557465766970 -2.896042348485 1.007825032230
O -0.496592815634 -2.723047056606 -4.442181374768 15.994914619570
H -0.319297506652 -4.438232167499 -3.653199672191 1.007825032230
C -6.095615831034 0.826158204623 1.111530537931 12.000000000000
H -6.754581496070 2.527740818617 2.018950068367 1.007825032230
H -5.719687148673 -0.658739507981 2.508496403201 1.007825032230
H -7.461912360446 0.280770606451 -0.358395436204 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.01987 B = 0.01731 C = 0.01192 [cm^-1]
Rotational constants: A = 595.66896 B = 519.01732 C = 357.20316 [MHz]
Nuclear repulsion = 1521.745920025651003
Charge = 2
Multiplicity = 1
Electrons = 132
Nalpha = 66
Nbeta = 66
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 208
Number of basis functions: 524
Number of Cartesian functions: 596
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 8
Number of ECP primitives: 28
Number of ECP core electrons: 56
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: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 541163
Total Blocks = 3926
Max Points = 256
Max Functions = 433
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 11, 13-14, 16-18, 20, 22, 24-26 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2, 6, 15, 23 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3, 5, 7, 9-10, 12, 19, 21 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4, 8 entry RH line 4152 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 2.849 GiB; user supplied 11.002 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 11265
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 18.4146
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 470
Number of basis functions: 1642
Number of Cartesian functions: 2108
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 3.998 [GiB].
Minimum eigenvalue in the overlap matrix is 7.8623067453E-05.
Reciprocal condition number of the overlap matrix is 7.6424675794E-06.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
-------------------------
Irrep Nso Nmo
-------------------------
A 524 524
-------------------------
Total 524 524
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -982.11962347028441 -9.82120e+02 0.00000e+00
@DF-RKS iter 1: -974.08792509117484 8.03170e+00 7.84093e-03 DIIS/ADIIS
@DF-RKS iter 2: -874.50454302563355 9.95834e+01 3.32161e-02 DIIS/ADIIS
@DF-RKS iter 3: -959.78940500816248 -8.52849e+01 1.35326e-02 DIIS/ADIIS
@DF-RKS iter 4: -948.98739008512484 1.08020e+01 1.33848e-02 DIIS/ADIIS
@DF-RKS iter 5: -970.71875079223150 -2.17314e+01 7.49777e-03 DIIS/ADIIS
@DF-RKS iter 6: -967.87399617057076 2.84475e+00 8.71638e-03 DIIS/ADIIS
@DF-RKS iter 7: -979.03724268940550 -1.11632e+01 4.55119e-03 DIIS/ADIIS
@DF-RKS iter 8: -979.76141045068971 -7.24168e-01 4.41619e-03 DIIS/ADIIS
@DF-RKS iter 9: -979.78544158107172 -2.40311e-02 4.46783e-03 DIIS/ADIIS
@DF-RKS iter 10: -979.37852776617774 4.06914e-01 4.98518e-03 DIIS/ADIIS
@DF-RKS iter 11: -980.89153120202047 -1.51300e+00 3.11257e-03 DIIS/ADIIS
@DF-RKS iter 12: -981.64553666725124 -7.54005e-01 2.00461e-03 DIIS/ADIIS
@DF-RKS iter 13: -981.74764244180710 -1.02106e-01 1.75330e-03 DIIS/ADIIS
@DF-RKS iter 14: -981.63083736431190 1.16805e-01 1.96386e-03 DIIS/ADIIS
@DF-RKS iter 15: -981.89872698265253 -2.67890e-01 1.38814e-03 DIIS/ADIIS
@DF-RKS iter 16: -981.79520995266978 1.03517e-01 1.68136e-03 DIIS/ADIIS
@DF-RKS iter 17: -982.00624315189850 -2.11033e-01 1.14622e-03 DIIS/ADIIS
@DF-RKS iter 18: -982.03894382900353 -3.27007e-02 8.57924e-04 DIIS/ADIIS
@DF-RKS iter 19: -982.07121351907153 -3.22697e-02 8.28115e-04 DIIS/ADIIS
@DF-RKS iter 20: -982.10364177209055 -3.24283e-02 6.36079e-04 DIIS/ADIIS
@DF-RKS iter 21: -982.08024470574514 2.33971e-02 7.72281e-04 DIIS/ADIIS
@DF-RKS iter 22: -981.97835736858121 1.01887e-01 1.14593e-03 DIIS/ADIIS
@DF-RKS iter 23: -982.13421368550610 -1.55856e-01 4.22232e-04 DIIS/ADIIS
@DF-RKS iter 24: -982.11265707359155 2.15566e-02 5.35288e-04 DIIS/ADIIS
@DF-RKS iter 25: -982.14307000241774 -3.04129e-02 2.98149e-04 DIIS/ADIIS
@DF-RKS iter 26: -982.04483668952753 9.82333e-02 9.36688e-04 DIIS/ADIIS
@DF-RKS iter 27: -982.05809206645768 -1.32554e-02 8.81007e-04 DIIS/ADIIS
@DF-RKS iter 28: -982.04597167718498 1.21204e-02 9.26128e-04 DIIS/ADIIS
@DF-RKS iter 29: -982.03753619938868 8.43548e-03 9.66452e-04 DIIS/ADIIS
@DF-RKS iter 30: -982.03739592995157 1.40269e-04 9.66734e-04 DIIS/ADIIS
@DF-RKS iter 31: -982.03193272625708 5.46320e-03 9.83211e-04 DIIS/ADIIS
@DF-RKS iter 32: -982.08731872401086 -5.53860e-02 6.91988e-04 DIIS/ADIIS
@DF-RKS iter 33: -982.13718726754723 -4.98685e-02 3.96324e-04 DIIS/ADIIS
@DF-RKS iter 34: -982.13847520685056 -1.28794e-03 3.72769e-04 DIIS/ADIIS
@DF-RKS iter 35: -982.12866196475466 9.81324e-03 4.17633e-04 DIIS/ADIIS
@DF-RKS iter 36: -981.90915050059618 2.19511e-01 1.36594e-03 DIIS/ADIIS
@DF-RKS iter 37: -982.05741698786198 -1.48266e-01 8.04456e-04 DIIS/ADIIS
@DF-RKS iter 38: -982.08468537675185 -2.72684e-02 6.66845e-04 DIIS/ADIIS
@DF-RKS iter 39: -982.13559734815101 -5.09120e-02 3.97517e-04 DIIS/ADIIS
@DF-RKS iter 40: -982.12608234772449 9.51500e-03 4.37343e-04 DIIS/ADIIS
@DF-RKS iter 41: -982.12756389913011 -1.48155e-03 4.31662e-04 DIIS/ADIIS
@DF-RKS iter 42: -982.07492532177207 5.26386e-02 7.84404e-04 DIIS/ADIIS
@DF-RKS iter 43: -982.14000688208762 -6.50816e-02 3.06557e-04 DIIS/ADIIS
@DF-RKS iter 44: -982.07060164869699 6.94052e-02 7.20607e-04 DIIS/ADIIS
@DF-RKS iter 45: -982.14121305329968 -7.06114e-02 3.27439e-04 DIIS/ADIIS
@DF-RKS iter 46: -982.13371277678516 7.50028e-03 4.27216e-04 DIIS/ADIIS
@DF-RKS iter 47: -982.07273127687336 6.09815e-02 7.48623e-04 DIIS/ADIIS
@DF-RKS iter 48: -982.06247857713197 1.02527e-02 7.76585e-04 DIIS/ADIIS
@DF-RKS iter 49: -982.07762545670710 -1.51469e-02 6.97527e-04 DIIS/ADIIS
@DF-RKS iter 50: -982.08284401014885 -5.21855e-03 6.65584e-04 DIIS/ADIIS
@DF-RKS iter 51: -982.08172954147074 1.11447e-03 6.71260e-04 DIIS/ADIIS
@DF-RKS iter 52: -982.10062131953214 -1.88918e-02 5.83467e-04 DIIS/ADIIS
@DF-RKS iter 53: -982.07809662000000 2.25247e-02 6.93531e-04 DIIS/ADIIS
@DF-RKS iter 54: -981.92431914920485 1.53777e-01 1.30873e-03 DIIS/ADIIS
@DF-RKS iter 55: -982.05847132148540 -1.34152e-01 8.83680e-04 DIIS/ADIIS
@DF-RKS iter 56: -981.83201536338458 2.26456e-01 1.59123e-03 DIIS/ADIIS
@DF-RKS iter 57: -981.52683959231274 3.05176e-01 2.36294e-03 DIIS/ADIIS
@DF-RKS iter 58: -982.11306897331679 -5.86229e-01 5.54421e-04 DIIS/ADIIS
@DF-RKS iter 59: -982.12234495381551 -9.27598e-03 4.89769e-04 DIIS/ADIIS
@DF-RKS iter 60: -982.13468713346697 -1.23422e-02 3.80605e-04 DIIS/ADIIS
@DF-RKS iter 61: -982.09441329395827 4.02738e-02 6.18636e-04 DIIS/ADIIS
@DF-RKS iter 62: -982.09034253747780 4.07076e-03 6.34453e-04 DIIS/ADIIS
@DF-RKS iter 63: -982.08900526280752 1.33727e-03 6.51621e-04 DIIS/ADIIS
@DF-RKS iter 64: -982.09701987147992 -8.01461e-03 6.08006e-04 DIIS/ADIIS
@DF-RKS iter 65: -982.12926407973760 -3.22442e-02 4.54581e-04 DIIS/ADIIS
@DF-RKS iter 66: -982.01837965226048 1.10884e-01 1.04171e-03 DIIS/ADIIS
@DF-RKS iter 67: -982.08713729191629 -6.87576e-02 7.15860e-04 DIIS/ADIIS
@DF-RKS iter 68: -982.10253776332036 -1.54005e-02 6.64636e-04 DIIS/ADIIS
@DF-RKS iter 69: -982.11907753231515 -1.65398e-02 4.73815e-04 DIIS/ADIIS
@DF-RKS iter 70: -982.10118719152752 1.78903e-02 6.26093e-04 DIIS/ADIIS
@DF-RKS iter 71: -982.07213927043244 2.90479e-02 7.79312e-04 DIIS/ADIIS
@DF-RKS iter 72: -982.11961395506364 -4.74747e-02 4.99681e-04 DIIS/ADIIS
@DF-RKS iter 73: -982.09643929042193 2.31747e-02 6.58881e-04 DIIS/ADIIS
@DF-RKS iter 74: -982.14619010438719 -4.97508e-02 2.77478e-04 DIIS/ADIIS
@DF-RKS iter 75: -982.06487276334838 8.13173e-02 8.18371e-04 DIIS/ADIIS
@DF-RKS iter 76: -982.08653871779688 -2.16660e-02 7.21745e-04 DIIS/ADIIS
@DF-RKS iter 77: -982.09039530935274 -3.85659e-03 6.95560e-04 DIIS/ADIIS
@DF-RKS iter 78: -982.07425813853729 1.61372e-02 7.78449e-04 DIIS/ADIIS
@DF-RKS iter 79: -982.08960704847061 -1.53489e-02 7.15231e-04 DIIS/ADIIS
@DF-RKS iter 80: -982.04807128280186 4.15358e-02 8.41534e-04 DIIS/ADIIS
@DF-RKS iter 81: -982.09144075671190 -4.33695e-02 6.25585e-04 DIIS/ADIIS
@DF-RKS iter 82: -982.10243986361718 -1.09991e-02 5.64554e-04 DIIS/ADIIS
@DF-RKS iter 83: -982.09738828938782 5.05157e-03 6.54944e-04 DIIS/ADIIS
@DF-RKS iter 84: -982.13271125651920 -3.53230e-02 3.70114e-04 DIIS/ADIIS
@DF-RKS iter 85: -982.06674074389628 6.59705e-02 8.26046e-04 DIIS/ADIIS
@DF-RKS iter 86: -982.13597175395273 -6.92310e-02 3.84900e-04 DIIS/ADIIS
@DF-RKS iter 87: -982.11847474217313 1.74970e-02 5.44048e-04 DIIS/ADIIS
@DF-RKS iter 88: -982.14191376809049 -2.34390e-02 3.20185e-04 DIIS/ADIIS
@DF-RKS iter 89: -982.14305115936827 -1.13739e-03 3.23076e-04 DIIS/ADIIS
@DF-RKS iter 90: -982.05285864677683 9.01925e-02 8.56752e-04 DIIS/ADIIS
@DF-RKS iter 91: -982.07931036216576 -2.64517e-02 6.92692e-04 DIIS/ADIIS
@DF-RKS iter 92: -982.05668980337271 2.26206e-02 8.29713e-04 DIIS/ADIIS
@DF-RKS iter 93: -982.06032655178512 -3.63675e-03 8.06000e-04 DIIS/ADIIS
@DF-RKS iter 94: -982.05807139371234 2.25516e-03 8.10328e-04 DIIS/ADIIS
@DF-RKS iter 95: -982.05307845619052 4.99294e-03 9.19185e-04 DIIS/ADIIS
@DF-RKS iter 96: -982.07533785815633 -2.22594e-02 8.07897e-04 DIIS/ADIIS
@DF-RKS iter 97: -982.08875890520972 -1.34210e-02 6.92775e-04 DIIS/ADIIS
@DF-RKS iter 98: -982.12519653536003 -3.64376e-02 4.56872e-04 DIIS/ADIIS
@DF-RKS iter 99: -982.04591599098239 7.92805e-02 9.10962e-04 DIIS/ADIIS
@DF-RKS iter 100: -981.94448026483292 1.01436e-01 1.33465e-03 DIIS/ADIIS
@DF-RKS iter 101: -982.13928675412399 -1.94806e-01 3.50861e-04 DIIS/ADIIS
@DF-RKS iter 102: -982.14428939395589 -5.00264e-03 2.92047e-04 DIIS/ADIIS
@DF-RKS iter 103: -982.05779397728043 8.64954e-02 7.94366e-04 DIIS/ADIIS
@DF-RKS iter 104: -982.05525289918705 2.54108e-03 8.51697e-04 DIIS/ADIIS
@DF-RKS iter 105: -982.05808019297444 -2.82729e-03 8.42262e-04 DIIS/ADIIS
@DF-RKS iter 106: -982.05835594899804 -2.75756e-04 8.54665e-04 DIIS/ADIIS
@DF-RKS iter 107: -982.05611334553669 2.24260e-03 8.48718e-04 DIIS/ADIIS
@DF-RKS iter 108: -982.03106540455997 2.50479e-02 9.92650e-04 DIIS/ADIIS
@DF-RKS iter 109: -982.06447480949680 -3.34094e-02 7.71347e-04 DIIS/ADIIS
@DF-RKS iter 110: -982.05991340700632 4.56140e-03 7.84041e-04 DIIS/ADIIS
@DF-RKS iter 111: -982.10780778422054 -4.78944e-02 5.56259e-04 DIIS/ADIIS
@DF-RKS iter 112: -982.05840597873134 4.94018e-02 9.48143e-04 DIIS/ADIIS
@DF-RKS iter 113: -981.64451746719783 4.13889e-01 1.96898e-03 DIIS/ADIIS
@DF-RKS iter 114: -982.08373672943389 -4.39219e-01 7.41824e-04 DIIS/ADIIS
@DF-RKS iter 115: -982.02292641428744 6.08103e-02 1.01608e-03 DIIS/ADIIS
@DF-RKS iter 116: -982.12719025782803 -1.04264e-01 4.55807e-04 DIIS/ADIIS
@DF-RKS iter 117: -982.11370508271784 1.34852e-02 5.57181e-04 DIIS/ADIIS
@DF-RKS iter 118: -982.14736204342216 -3.36570e-02 2.52018e-04 DIIS/ADIIS
@DF-RKS iter 119: -981.96569471069552 1.81667e-01 1.28756e-03 DIIS/ADIIS
@DF-RKS iter 120: -982.02234420089178 -5.66495e-02 1.00955e-03 DIIS/ADIIS
@DF-RKS iter 121: -982.12421069497748 -1.01866e-01 4.44370e-04 DIIS/ADIIS
@DF-RKS iter 122: -981.93644313209268 1.87768e-01 1.26202e-03 DIIS/ADIIS
@DF-RKS iter 123: -982.05805425158917 -1.21611e-01 7.95822e-04 DIIS/ADIIS
@DF-RKS iter 124: -982.08309590556109 -2.50417e-02 6.57832e-04 DIIS/ADIIS
@DF-RKS iter 125: -982.08591722329015 -2.82132e-03 7.06083e-04 DIIS/ADIIS
@DF-RKS iter 126: -982.12514722702952 -3.92300e-02 4.85527e-04 DIIS/ADIIS
@DF-RKS iter 127: -982.06496000134473 6.01872e-02 7.59656e-04 DIIS/ADIIS
@DF-RKS iter 128: -982.13983737492708 -7.48774e-02 3.11246e-04 DIIS/ADIIS
@DF-RKS iter 129: -982.04553225504969 9.43051e-02 9.01794e-04 DIIS/ADIIS
@DF-RKS iter 130: -982.11626064263919 -7.07284e-02 5.02119e-04 DIIS/ADIIS
@DF-RKS iter 131: -982.13564788902795 -1.93872e-02 3.69850e-04 DIIS/ADIIS
@DF-RKS iter 132: -982.13839008903585 -2.74220e-03 3.72498e-04 DIIS/ADIIS
@DF-RKS iter 133: -982.05322079793302 8.51693e-02 8.37532e-04 DIIS/ADIIS
@DF-RKS iter 134: -982.05418317429917 -9.62376e-04 8.55805e-04 DIIS/ADIIS
@DF-RKS iter 135: -982.05468762930150 -5.04455e-04 8.50368e-04 DIIS/ADIIS
@DF-RKS iter 136: -982.04992979515168 4.75783e-03 8.86607e-04 DIIS/ADIIS
@DF-RKS iter 137: -982.05025013526574 -3.20340e-04 8.80199e-04 DIIS/ADIIS
@DF-RKS iter 138: -982.05112466359208 -8.74528e-04 8.77477e-04 DIIS/ADIIS
@DF-RKS iter 139: -981.95192551888431 9.91991e-02 1.23141e-03 DIIS/ADIIS
@DF-RKS iter 140: -981.97165863737007 -1.97331e-02 1.20733e-03 DIIS/ADIIS
@DF-RKS iter 141: -982.10969955652774 -1.38041e-01 5.51113e-04 DIIS/ADIIS
@DF-RKS iter 142: -982.00813629905690 1.01563e-01 1.09224e-03 DIIS/ADIIS
@DF-RKS iter 143: -981.57485688270765 4.33279e-01 2.24511e-03 DIIS/ADIIS
@DF-RKS iter 144: -982.11539929757600 -5.40542e-01 5.57406e-04 DIIS/ADIIS
@DF-RKS iter 145: -982.12959797373628 -1.41987e-02 4.56786e-04 DIIS/ADIIS
@DF-RKS iter 146: -982.11058893793131 1.90090e-02 5.49939e-04 DIIS/ADIIS
@DF-RKS iter 147: -982.14373285988211 -3.31439e-02 3.02455e-04 DIIS/ADIIS
@DF-RKS iter 148: -982.10346600680805 4.02669e-02 5.75429e-04 DIIS/ADIIS
@DF-RKS iter 149: -982.03710430014951 6.63617e-02 9.85766e-04 DIIS/ADIIS
@DF-RKS iter 150: -982.07395779425462 -3.68535e-02 7.80481e-04 DIIS/ADIIS
@DF-RKS iter 151: -982.10668512858126 -3.27273e-02 5.99999e-04 DIIS/ADIIS
@DF-RKS iter 152: -982.06158429908737 4.51008e-02 8.14526e-04 DIIS/ADIIS
@DF-RKS iter 153: -982.13760529393880 -7.60210e-02 3.91300e-04 DIIS/ADIIS
@DF-RKS iter 154: -982.13993616911137 -2.33088e-03 3.59997e-04 DIIS/ADIIS
@DF-RKS iter 155: -982.14494301385707 -5.00684e-03 2.96574e-04 DIIS/ADIIS
@DF-RKS iter 156: -982.13963783411134 5.30518e-03 3.50003e-04 DIIS/ADIIS
@DF-RKS iter 157: -982.13209376559018 7.54407e-03 4.16812e-04 DIIS/ADIIS
@DF-RKS iter 158: -982.14180014189640 -9.70638e-03 3.38542e-04 DIIS/ADIIS
@DF-RKS iter 159: -982.14521966292364 -3.41952e-03 2.97584e-04 DIIS/ADIIS
@DF-RKS iter 160: -982.04796794766798 9.72517e-02 8.53650e-04 DIIS/ADIIS
@DF-RKS iter 161: -982.06378033195301 -1.58124e-02 7.73628e-04 DIIS/ADIIS
@DF-RKS iter 162: -982.06009344202221 3.68689e-03 8.80102e-04 DIIS/ADIIS
@DF-RKS iter 163: -982.09009755662839 -3.00041e-02 6.89412e-04 DIIS/ADIIS
@DF-RKS iter 164: -982.14138278668031 -5.12852e-02 3.20271e-04 DIIS/ADIIS
@DF-RKS iter 165: -982.12540364815584 1.59791e-02 4.39896e-04 DIIS/ADIIS
@DF-RKS iter 166: -982.10800915677703 1.73945e-02 5.39117e-04 DIIS/ADIIS
@DF-RKS iter 167: -982.11658895074515 -8.57979e-03 4.86698e-04 DIIS/ADIIS
@DF-RKS iter 168: -982.11157128834839 5.01766e-03 5.15457e-04 DIIS/ADIIS
@DF-RKS iter 169: -982.11466758927463 -3.09630e-03 5.04010e-04 DIIS/ADIIS
@DF-RKS iter 170: -982.09616507245858 1.85025e-02 7.11380e-04 DIIS/ADIIS
@DF-RKS iter 171: -982.13575169149215 -3.95866e-02 3.62075e-04 DIIS/ADIIS
@DF-RKS iter 172: -982.09341161784971 4.23401e-02 6.30532e-04 DIIS/ADIIS
@DF-RKS iter 173: -982.06347378627072 2.99378e-02 7.62310e-04 DIIS/ADIIS
@DF-RKS iter 174: -982.08183162271018 -1.83578e-02 6.70958e-04 DIIS/ADIIS
@DF-RKS iter 175: -982.13029160199699 -4.84600e-02 4.31595e-04 DIIS/ADIIS
@DF-RKS iter 176: -982.04465091945690 8.56407e-02 8.93377e-04 DIIS/ADIIS
@DF-RKS iter 177: -982.08306219098631 -3.84113e-02 7.15810e-04 DIIS/ADIIS
@DF-RKS iter 178: -982.11968716682441 -3.66250e-02 5.09872e-04 DIIS/ADIIS
@DF-RKS iter 179: -982.12737160560175 -7.68444e-03 4.26781e-04 DIIS/ADIIS
@DF-RKS iter 180: -982.14208140018854 -1.47098e-02 2.91050e-04 DIIS/ADIIS
@DF-RKS iter 181: -982.13640203193881 5.67937e-03 3.67875e-04 DIIS/ADIIS
@DF-RKS iter 182: -982.04618750921497 9.02145e-02 8.32521e-04 DIIS/ADIIS
@DF-RKS iter 183: -982.07981246084933 -3.36250e-02 6.91604e-04 DIIS/ADIIS
@DF-RKS iter 184: -982.06688723144896 1.29252e-02 7.46509e-04 DIIS/ADIIS
@DF-RKS iter 185: -982.06979527024305 -2.90804e-03 7.32469e-04 DIIS/ADIIS
@DF-RKS iter 186: -982.06832307076456 1.47220e-03 7.39947e-04 DIIS/ADIIS
@DF-RKS iter 187: -982.07177596434246 -3.45289e-03 7.25538e-04 DIIS/ADIIS
@DF-RKS iter 188: -982.04389675194057 2.78792e-02 8.86169e-04 DIIS/ADIIS
@DF-RKS iter 189: -982.05394356223576 -1.00468e-02 8.19088e-04 DIIS/ADIIS
@DF-RKS iter 190: -982.05137215955745 2.57140e-03 8.65208e-04 DIIS/ADIIS
@DF-RKS iter 191: -981.92149999334811 1.29872e-01 1.32318e-03 DIIS/ADIIS
@DF-RKS iter 192: -980.50856689780358 1.41293e+00 3.93200e-03 DIIS/ADIIS
@DF-RKS iter 193: -982.08403449789739 -1.57547e+00 7.49048e-04 DIIS/ADIIS
@DF-RKS iter 194: -982.09959817438096 -1.55637e-02 6.47437e-04 DIIS/ADIIS
@DF-RKS iter 195: -982.10381317544477 -4.21500e-03 6.17930e-04 DIIS/ADIIS
@DF-RKS iter 196: -982.12922365473730 -2.54105e-02 4.61447e-04 DIIS/ADIIS
@DF-RKS iter 197: -982.13521714168132 -5.99349e-03 3.96712e-04 DIIS/ADIIS
@DF-RKS iter 198: -981.98368410740295 1.51533e-01 1.15700e-03 DIIS/ADIIS
@DF-RKS iter 199: -982.05470924578412 -7.10251e-02 8.76151e-04 DIIS/ADIIS
@DF-RKS iter 200: -982.04499293981758 9.71631e-03 8.66743e-04 DIIS/ADIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{143175694}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Thursday, 19 December 2024 12:42PM
Process ID: 91
Host: openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-d9jrb
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 20.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 6, 1.0], [1, 2, 1.0], [1, 22, 1.0], [2, 3, 1.0], [2, 20, 1.0],
[2, 21, 1.0], [3, 4, 1.0], [3, 18, 1.0], [3, 19, 1.0], [4, 11, 1.0], [4, 5, 1.0],
[4, 17, 1.0], [5, 6, 1.0], [5, 9, 1.0], [5, 16, 1.0], [6, 7, 1.0], [6, 8, 1.0],
[9, 10, 1.0], [9, 15, 1.0], [10, 11, 1.0], [10, 13, 1.0], [10, 14, 1.0], [11, 12, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:21][C:3]1([C:2]([C:7]([C:6]2([C:5]([C:4]1([H:19])[H:20])([N:12]([Pt:11]([N:10]2[H:16])([Cl:14])[Cl:15])[H:13])[H:18])[H:17])([H:8])[H:9])([H:1])[H:23])[H:22]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-4.489511050714916, -2.290873562559252, 2.67168754121081, -3.7486116555435784,
-1.6930589779443908, 0.8007708352156504, -3.845220357159285, 1.2075056745132071,
0.7217083958855794, -1.7787315852281296, 2.4145223598862873, -0.9140849618576004,
0.9484943212513633, 1.501477771661874, -0.28124336357652224, 0.7275903743573091,
-0.5929955373242325, 1.6503846117975935, -0.9876319806464111, -2.6875438603598893,
0.655459795114022, -0.7480277550037826, -4.518851131389344, 1.5967352039804137,
-0.612353428992772, -2.9411436839493312, -1.3915930810929988, 3.1968867630634854,
-1.260913564215229, 2.6204712631496285, 5.042538944235178, -1.2372714403594256,
-1.03146774573758, 2.110537997607622, 0.595459860754742, -2.5755625531155673,
2.7164210896311296, 2.05369436950456, -3.6997221972148995, 8.239244384444794,
-2.047564647288779, -1.552002024652023, 6.474730917859522, 3.6391720678851107,
0.8400134972001055, 3.4675838099204803, -3.187127584338808, 2.8495796108937137,
-0.2944812838919766, 0.2587929481169561, 3.292375232634034, 2.1780410769435674,
3.050172700692708, 0.46764480194773655, -1.843689318960673, 4.475789140454686,
-0.6370412498454304, -2.2461430325390133, 2.0348981080660113, -2.913772819270947,
-3.862456362533564, 2.0532966243317805, 2.632982429855947, -5.681319405665494,
1.7375746019736193, -0.14693374990635688, -4.963892422434853, -2.565012248112861,
-0.6313861526153087],
'id': 127962389,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:21][C:3]1([C:2]([C:7]([C:6]2([C:5]([C:4]1([H:19])[H:20])([N:12]([Pt:11]([N:10]2[H:16])([Cl:14])[Cl:15])[H:13])[H:18])[H:17])([H:8])[H:9])([H:1])[H:23])[H:22]',
'molecular_formula': 'C6Cl2H12N2Pt',
'molecule_hash': 'fb352195ba3074a99b873a146d49cad1f8d247e1'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'C6Cl2H12N2Pt',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'N', 'Pt', 'N', 'H', 'Cl', 'Cl', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmptdo2xwmq_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-d9jrb
*** at Thu Dec 19 12:42:41 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 8-9, 13, 16-23 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2-7 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 10, 12 entry N line 156 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 11 entry PT line 2634 (ECP: line 3700) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 14-15 entry CL line 534 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 20480 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -4.489511050715 -2.290873562559 2.671687541211 1.007825032230
C -3.748611655544 -1.693058977944 0.800770835216 12.000000000000
C -3.845220357159 1.207505674513 0.721708395886 12.000000000000
C -1.778731585228 2.414522359886 -0.914084961858 12.000000000000
C 0.948494321251 1.501477771662 -0.281243363577 12.000000000000
C 0.727590374357 -0.592995537324 1.650384611798 12.000000000000
C -0.987631980646 -2.687543860360 0.655459795114 12.000000000000
H -0.748027755004 -4.518851131389 1.596735203980 1.007825032230
H -0.612353428993 -2.941143683949 -1.391593081093 1.007825032230
N 3.196886763063 -1.260913564215 2.620471263150 14.003074004430
PT 5.042538944235 -1.237271440359 -1.031467745738 194.964791700000
N 2.110537997608 0.595459860755 -2.575562553116 14.003074004430
H 2.716421089631 2.053694369505 -3.699722197215 1.007825032230
CL 8.239244384445 -2.047564647289 -1.552002024652 34.968852682000
CL 6.474730917860 3.639172067885 0.840013497200 34.968852682000
H 3.467583809920 -3.187127584339 2.849579610894 1.007825032230
H -0.294481283892 0.258792948117 3.292375232634 1.007825032230
H 2.178041076944 3.050172700693 0.467644801948 1.007825032230
H -1.843689318961 4.475789140455 -0.637041249845 1.007825032230
H -2.246143032539 2.034898108066 -2.913772819271 1.007825032230
H -3.862456362534 2.053296624332 2.632982429856 1.007825032230
H -5.681319405665 1.737574601974 -0.146933749906 1.007825032230
H -4.963892422435 -2.565012248113 -0.631386152615 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.03780 B = 0.00586 C = 0.00546 [cm^-1]
Rotational constants: A = 1133.27841 B = 175.82549 C = 163.61761 [MHz]
Nuclear repulsion = 1029.252747446986859
Charge = 0
Multiplicity = 1
Electrons = 114
Nalpha = 57
Nbeta = 57
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 176
Number of basis functions: 434
Number of Cartesian functions: 490
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 4
Number of ECP primitives: 10
Number of ECP core electrons: 60
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: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 475963
Total Blocks = 3440
Max Points = 256
Max Functions = 384
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 8-9, 13, 16-23 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2-7 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 10, 12 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 11 entry PT line 8324 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 14-15 entry CL line 986 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 1.686 GiB; user supplied 11.279 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 11550
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 11.7904
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 393
Number of basis functions: 1303
Number of Cartesian functions: 1611
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 3.721 [GiB].
Minimum eigenvalue in the overlap matrix is 2.8642619009E-05.
Reciprocal condition number of the overlap matrix is 2.4350750720E-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 434 434
-------------------------
Total 434 434
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -1385.45035264253283 -1.38545e+03 0.00000e+00
@DF-RKS iter 1: -1382.37524624622506 3.07511e+00 5.58785e-03 ADIIS/DIIS
@DF-RKS iter 2: -1316.43364219619320 6.59416e+01 2.38187e-02 ADIIS/DIIS
@DF-RKS iter 3: -1380.49030100350615 -6.40567e+01 7.04692e-03 ADIIS/DIIS
@DF-RKS iter 4: -1383.85697033135807 -3.36667e+00 3.64348e-03 ADIIS/DIIS
@DF-RKS iter 5: -1384.85990814190245 -1.00294e+00 2.00703e-03 ADIIS/DIIS
@DF-RKS iter 6: -1384.65587314110780 2.04035e-01 2.34412e-03 ADIIS/DIIS
@DF-RKS iter 7: -1385.12975884610569 -4.73886e-01 1.06728e-03 ADIIS/DIIS
@DF-RKS iter 8: -1384.95318294568165 1.76576e-01 1.43289e-03 ADIIS/DIIS
@DF-RKS iter 9: -1385.20046403506694 -2.47281e-01 7.57052e-04 ADIIS/DIIS
@DF-RKS iter 10: -1385.02538945622155 1.75075e-01 1.20758e-03 ADIIS/DIIS
@DF-RKS iter 11: -1385.09161995937325 -6.62305e-02 9.86946e-04 ADIIS/DIIS
@DF-RKS iter 12: -1385.17499150718527 -8.33715e-02 8.74404e-04 ADIIS/DIIS
@DF-RKS iter 13: -1385.10544977118661 6.95417e-02 9.46198e-04 ADIIS/DIIS
@DF-RKS iter 14: -1385.08851739774150 1.69324e-02 9.98159e-04 ADIIS/DIIS
@DF-RKS iter 15: -1385.11910625964811 -3.05889e-02 9.21701e-04 ADIIS/DIIS
@DF-RKS iter 16: -1385.09200901925897 2.70972e-02 9.77921e-04 ADIIS/DIIS
@DF-RKS iter 17: -1385.13755779828375 -4.55488e-02 9.42564e-04 ADIIS/DIIS
@DF-RKS iter 18: -1385.22252006664826 -8.49623e-02 5.32978e-04 ADIIS/DIIS
@DF-RKS iter 19: -1385.09282457334234 1.29695e-01 9.92189e-04 ADIIS/DIIS
@DF-RKS iter 20: -1385.21808222225900 -1.25258e-01 6.77918e-04 ADIIS/DIIS
@DF-RKS iter 21: -1385.10241847398879 1.15664e-01 9.52464e-04 ADIIS/DIIS
@DF-RKS iter 22: -1385.09201138522985 1.04071e-02 9.95779e-04 ADIIS/DIIS
@DF-RKS iter 23: -1385.09219284587857 -1.81461e-04 9.76395e-04 ADIIS/DIIS
@DF-RKS iter 24: -1385.07764387670477 1.45490e-02 1.04567e-03 ADIIS/DIIS
@DF-RKS iter 25: -1385.07610847095475 1.53541e-03 1.03819e-03 ADIIS/DIIS
@DF-RKS iter 26: -1385.07703187325410 -9.23402e-04 1.03481e-03 ADIIS/DIIS
@DF-RKS iter 27: -1385.07128071719353 5.75116e-03 1.05717e-03 ADIIS/DIIS
@DF-RKS iter 28: -1385.07600627019224 -4.72555e-03 1.04281e-03 ADIIS/DIIS
@DF-RKS iter 29: -1384.97816917559862 9.78371e-02 1.64389e-03 ADIIS/DIIS
@DF-RKS iter 30: -1385.18496490517055 -2.06796e-01 7.66401e-04 ADIIS/DIIS
@DF-RKS iter 31: -1385.12000273959643 6.49622e-02 1.12130e-03 ADIIS/DIIS
@DF-RKS iter 32: -1385.16208934801261 -4.20866e-02 8.78533e-04 ADIIS/DIIS
@DF-RKS iter 33: -1385.20445370638708 -4.23644e-02 7.58129e-04 ADIIS/DIIS
@DF-RKS iter 34: -1385.09858483582229 1.05869e-01 9.74482e-04 ADIIS/DIIS
@DF-RKS iter 35: -1385.12295078827265 -2.43660e-02 9.06894e-04 ADIIS/DIIS
@DF-RKS iter 36: -1385.12180061628260 1.15017e-03 9.16265e-04 ADIIS/DIIS
@DF-RKS iter 37: -1385.12347439904647 -1.67378e-03 9.11324e-04 ADIIS/DIIS
@DF-RKS iter 38: -1385.12665608191901 -3.18168e-03 9.03717e-04 ADIIS/DIIS
@DF-RKS iter 39: -1385.14119364790736 -1.45376e-02 8.59356e-04 ADIIS/DIIS
@DF-RKS iter 40: -1385.17476262549803 -3.35690e-02 7.80883e-04 ADIIS/DIIS
@DF-RKS iter 41: -1385.16254435948667 1.22183e-02 8.84984e-04 ADIIS/DIIS
@DF-RKS iter 42: -1385.12794664879857 3.45977e-02 8.80761e-04 ADIIS/DIIS
@DF-RKS iter 43: -1385.19705452233529 -6.91079e-02 6.89253e-04 ADIIS/DIIS
@DF-RKS iter 44: -1384.81586289669963 3.81192e-01 1.97335e-03 ADIIS/DIIS
@DF-RKS iter 45: -1385.14442741979246 -3.28565e-01 1.01926e-03 ADIIS/DIIS
@DF-RKS iter 46: -1385.18866035584779 -4.42329e-02 8.52572e-04 ADIIS/DIIS
@DF-RKS iter 47: -1385.12173284862251 6.69275e-02 9.19168e-04 ADIIS/DIIS
@DF-RKS iter 48: -1385.11757830637339 4.15454e-03 9.07090e-04 ADIIS/DIIS
@DF-RKS iter 49: -1385.11797108077167 -3.92774e-04 9.06755e-04 ADIIS/DIIS
@DF-RKS iter 50: -1385.16379733099234 -4.58263e-02 8.05844e-04 ADIIS/DIIS
@DF-RKS iter 51: -1385.24223494094099 -7.84376e-02 4.71593e-04 ADIIS/DIIS
@DF-RKS iter 52: -1385.20604223934288 3.61927e-02 6.75509e-04 ADIIS/DIIS
@DF-RKS iter 53: -1385.12742238270471 7.86199e-02 9.16497e-04 ADIIS/DIIS
@DF-RKS iter 54: -1385.13222863182000 -4.80625e-03 8.99888e-04 ADIIS/DIIS
@DF-RKS iter 55: -1385.12243158556680 9.79705e-03 9.11862e-04 ADIIS/DIIS
@DF-RKS iter 56: -1385.12618227189114 -3.75069e-03 8.81964e-04 ADIIS/DIIS
@DF-RKS iter 57: -1385.22903091820649 -1.02849e-01 5.74561e-04 ADIIS/DIIS
@DF-RKS iter 58: -1385.20795564619175 2.10753e-02 6.81278e-04 ADIIS/DIIS
@DF-RKS iter 59: -1385.21260838519038 -4.65274e-03 6.30833e-04 ADIIS/DIIS
@DF-RKS iter 60: -1385.21218313681538 4.25248e-04 6.61858e-04 ADIIS/DIIS
@DF-RKS iter 61: -1385.21811586649710 -5.93273e-03 6.47805e-04 ADIIS/DIIS
@DF-RKS iter 62: -1385.26759781966166 -4.94820e-02 3.19533e-04 ADIIS/DIIS
@DF-RKS iter 63: -1385.27897656132359 -1.13787e-02 1.73924e-04 ADIIS/DIIS
@DF-RKS iter 64: -1385.15088794330836 1.28089e-01 7.98727e-04 ADIIS/DIIS
@DF-RKS iter 65: -1385.23294812143490 -8.20602e-02 5.65439e-04 ADIIS/DIIS
@DF-RKS iter 66: -1385.24845687168727 -1.55088e-02 4.06387e-04 ADIIS/DIIS
@DF-RKS iter 67: -1385.16309965204618 8.53572e-02 7.73001e-04 ADIIS/DIIS
@DF-RKS iter 68: -1385.15983649348232 3.26316e-03 7.81785e-04 ADIIS/DIIS
@DF-RKS iter 69: -1385.14541033776368 1.44262e-02 8.18338e-04 ADIIS/DIIS
@DF-RKS iter 70: -1385.14110963142548 4.30071e-03 8.26509e-04 ADIIS/DIIS
@DF-RKS iter 71: -1385.22247391048245 -8.13643e-02 5.56442e-04 ADIIS/DIIS
@DF-RKS iter 72: -1385.22335884511131 -8.84935e-04 5.94733e-04 ADIIS/DIIS
@DF-RKS iter 73: -1385.18542985144336 3.79290e-02 7.11063e-04 ADIIS/DIIS
@DF-RKS iter 74: -1385.14065588731341 4.47740e-02 8.21509e-04 ADIIS/DIIS
@DF-RKS iter 75: -1385.16770476124952 -2.70489e-02 7.44115e-04 ADIIS/DIIS
@DF-RKS iter 76: -1385.22586961083948 -5.81648e-02 6.26362e-04 ADIIS/DIIS
@DF-RKS iter 77: -1385.21519740549047 1.06722e-02 7.06067e-04 ADIIS/DIIS
@DF-RKS iter 78: -1385.21462135246020 5.76053e-04 6.66964e-04 ADIIS/DIIS
@DF-RKS iter 79: -1385.22224346989037 -7.62212e-03 6.55146e-04 ADIIS/DIIS
@DF-RKS iter 80: -1385.18927308975390 3.29704e-02 7.40125e-04 ADIIS/DIIS
@DF-RKS iter 81: -1385.19188757720690 -2.61449e-03 6.95008e-04 ADIIS/DIIS
@DF-RKS iter 82: -1385.26045351785228 -6.85659e-02 4.18386e-04 ADIIS/DIIS
@DF-RKS iter 83: -1385.24688635653911 1.35672e-02 4.01455e-04 ADIIS/DIIS
@DF-RKS iter 84: -1385.22195171963381 2.49346e-02 5.91221e-04 ADIIS/DIIS
@DF-RKS iter 85: -1385.19582792038841 2.61238e-02 6.75136e-04 ADIIS/DIIS
@DF-RKS iter 86: -1385.12210542191519 7.37225e-02 8.92008e-04 ADIIS/DIIS
@DF-RKS iter 87: -1385.22173044332976 -9.96250e-02 5.76047e-04 ADIIS/DIIS
@DF-RKS iter 88: -1385.24483543729093 -2.31050e-02 4.70821e-04 ADIIS/DIIS
@DF-RKS iter 89: -1385.21691313624001 2.79223e-02 6.38589e-04 ADIIS/DIIS
@DF-RKS iter 90: -1385.24004984518911 -2.31367e-02 5.05467e-04 ADIIS/DIIS
@DF-RKS iter 91: -1385.15394841497664 8.61014e-02 7.89681e-04 ADIIS/DIIS
@DF-RKS iter 92: -1385.21962780651279 -6.56794e-02 5.91219e-04 ADIIS/DIIS
@DF-RKS iter 93: -1385.17298855257650 4.66393e-02 7.38656e-04 ADIIS/DIIS
@DF-RKS iter 94: -1385.21807834532137 -4.50898e-02 5.55011e-04 ADIIS/DIIS
@DF-RKS iter 95: -1385.21388824889164 4.19010e-03 6.27681e-04 ADIIS/DIIS
@DF-RKS iter 96: -1385.18997467338750 2.39136e-02 7.10319e-04 ADIIS/DIIS
@DF-RKS iter 97: -1385.23638876225618 -4.64141e-02 5.39384e-04 ADIIS/DIIS
@DF-RKS iter 98: -1385.13117863324510 1.05210e-01 8.72738e-04 ADIIS/DIIS
@DF-RKS iter 99: -1385.15524715181868 -2.40685e-02 7.93778e-04 ADIIS/DIIS
@DF-RKS iter 100: -1385.19197572117628 -3.67286e-02 8.28844e-04 ADIIS/DIIS
@DF-RKS iter 101: -1385.27615307937594 -8.41774e-02 2.39601e-04 ADIIS/DIIS
@DF-RKS iter 102: -1385.21650523932408 5.96478e-02 6.40076e-04 ADIIS/DIIS
@DF-RKS iter 103: -1385.13131129485464 8.51939e-02 8.53045e-04 ADIIS/DIIS
@DF-RKS iter 104: -1385.13078252517971 5.28770e-04 8.55941e-04 ADIIS/DIIS
@DF-RKS iter 105: -1385.18509951421197 -5.43170e-02 7.06214e-04 ADIIS/DIIS
@DF-RKS iter 106: -1385.25817087935843 -7.30714e-02 3.66730e-04 ADIIS/DIIS
@DF-RKS iter 107: -1385.24293702715613 1.52339e-02 4.96087e-04 ADIIS/DIIS
@DF-RKS iter 108: -1385.18439438319865 5.85426e-02
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 66 | 45 | 0 | 128 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{143175700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Thursday, 19 December 2024 11:25PM
Process ID: 6543
Host: openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-xmlz6
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 20.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 8, 1.0], [1, 2, 1.0], [1, 26, 1.0], [2, 3, 1.0], [3, 7, 1.0],
[3, 11, 1.0], [3, 4, 1.0], [3, 24, 1.0], [4, 5, 1.0], [5, 6, 1.0], [5, 19, 1.0],
[5, 20, 1.0], [6, 7, 1.0], [7, 8, 1.0], [7, 9, 1.0], [7, 17, 1.0], [9, 10, 1.0],
[10, 11, 1.0], [10, 12, 1.0], [10, 13, 1.0], [13, 14, 1.0], [13, 15, 1.0], [13, 16, 1.0],
[17, 18, 1.0], [20, 21, 1.0], [20, 22, 1.0], [20, 23, 1.0], [24, 25, 1.0], [26, 27, 1.0],
[26, 28, 1.0], [26, 29, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh+:8]23([O:7][C:6]([O:5][Rh+:4]2([O:3]1)([O:12][C:11]([O:10]3)([H:13])[C:14]([F:15])([F:16])[F:17])[O:25][H:26])([H:20])[C:21]([H:22])([H:23])[H:24])[O:18][H:19])[C:27]([H:28])([H:29])[H:30]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-1.549649729109338, -5.982285517421675, -0.05893064971300582, -2.4146306902594135,
-4.161463264855453, -0.7179535431319769, -0.9139353857187432, -3.194043394948108,
-2.6110722741387367, 1.9239129046374708, -1.1148043095839901, -1.2631480650081748,
0.906415974258029, 1.5592507545432395, -3.38526243746481, -1.6900558435307105,
2.0522655108505012, -3.776724120893877, -3.151358709846885, 1.6480576762285222,
-1.6238102395843181, -1.3719657046427207, 0.751050241073804, 1.484351721262289,
-2.4887445802781962, -2.6895911824696492, 1.4509883358793916, 0.44288700607454706,
-0.20790082951746605, 4.749435425366393, 2.3241287425957275, -1.6683363757804148,
4.425375998960694, 3.386183725889227, -2.28485750808134, 2.3599308953041356,
3.1381390558306186, -2.4663878110681035, 6.174951395538431, 7.0982289969439645,
3.9694386056402013, 6.807664769851036, 6.368086955393585, 5.208935427706535,
4.915295606266486, 5.822865982299718, 3.9873332798191408, 8.807872833382984,
9.103056019604296, 2.7064381195469376, 6.677812247824883, -0.7528812671139418,
4.184529369956586, 2.260128618817751, -1.3222051708609703, 5.321692524794796,
0.8961846299267939, -2.3645169476176924, 0.639346258399335, -5.183914091970414,
-2.067867394899738, 4.72680324454298, -4.8231401647833705, -1.2225449755956133,
4.877465792916442, -6.723247615369605, -1.158059142373933, 6.100670061283297,
-3.561320025472542, -4.113957573698413, 5.1342672771658915, -4.888395386485383,
4.357863075782846, -3.4942104819040423, -2.229681497391012, 3.7100850483694137,
-4.987706140909876, -3.1338292516129527, -5.05842447518403, -4.995398201980635,
-1.6333632985706876, -4.798447761280115, -6.49951432095982, -3.0252553167307297,
-6.037826987679626, -5.7345529691115695, 0.04136191093628562, -6.104781137994012,
-3.386491855863432, -2.4123064209964666],
'id': 127962294,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh+:8]23([O:7][C:6]([O:5][Rh+:4]2([O:3]1)([O:12][C:11]([O:10]3)([H:13])[C:14]([F:15])([F:16])[F:17])[O:25][H:26])([H:20])[C:21]([H:22])([H:23])[H:24])[O:18][H:19])[C:27]([H:28])([H:29])[H:30]',
'molecular_formula': 'C6F3H11O8Rh2',
'molecule_hash': 'def73fa5aa4e89e9c6db5a60bf0bbdecbf5cd38f'},
'molecular_charge': 2.0,
'molecular_multiplicity': 1,
'name': 'C6F3H11O8Rh2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'O', 'Rh', 'O', 'C', 'O', 'Rh', 'O', 'O', 'C', 'O', 'H', 'C', 'F', 'F', 'F', 'O',
'H', 'H', 'C', 'H', 'H', 'H', 'O', 'H', 'C', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpmf8awjfr_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-xmlz6
*** at Thu Dec 19 23:25:16 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 13, 19-20, 22-24, 26, 28-30 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2, 6, 11, 14, 21, 27 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3, 5, 7, 9-10, 12, 18, 25 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4, 8 entry RH line 1867 (ECP: line 3234) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 15-17 entry F line 222 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 20480 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -1.549649729109 -5.982285517422 -0.058930649713 1.007825032230
C -2.414630690259 -4.161463264855 -0.717953543132 12.000000000000
O -0.913935385719 -3.194043394948 -2.611072274139 15.994914619570
RH 1.923912904637 -1.114804309584 -1.263148065008 102.905498000000
O 0.906415974258 1.559250754543 -3.385262437465 15.994914619570
C -1.690055843531 2.052265510851 -3.776724120894 12.000000000000
O -3.151358709847 1.648057676229 -1.623810239584 15.994914619570
RH -1.371965704643 0.751050241074 1.484351721262 102.905498000000
O -2.488744580278 -2.689591182470 1.450988335879 15.994914619570
O 0.442887006075 -0.207900829517 4.749435425366 15.994914619570
C 2.324128742596 -1.668336375780 4.425375998961 12.000000000000
O 3.386183725889 -2.284857508081 2.359930895304 15.994914619570
H 3.138139055831 -2.466387811068 6.174951395538 1.007825032230
C 7.098228996944 3.969438605640 6.807664769851 12.000000000000
F 6.368086955394 5.208935427707 4.915295606266 18.998403162730
F 5.822865982300 3.987333279819 8.807872833383 18.998403162730
F 9.103056019604 2.706438119547 6.677812247825 18.998403162730
O -0.752881267114 4.184529369957 2.260128618818 15.994914619570
H -1.322205170861 5.321692524795 0.896184629927 1.007825032230
H -2.364516947618 0.639346258399 -5.183914091970 1.007825032230
C -2.067867394900 4.726803244543 -4.823140164783 12.000000000000
H -1.222544975596 4.877465792916 -6.723247615370 1.007825032230
H -1.158059142374 6.100670061283 -3.561320025473 1.007825032230
H -4.113957573698 5.134267277166 -4.888395386485 1.007825032230
O 4.357863075783 -3.494210481904 -2.229681497391 15.994914619570
H 3.710085048369 -4.987706140910 -3.133829251613 1.007825032230
C -5.058424475184 -4.995398201981 -1.633363298571 12.000000000000
H -4.798447761280 -6.499514320960 -3.025255316731 1.007825032230
H -6.037826987680 -5.734552969112 0.041361910936 1.007825032230
H -6.104781137994 -3.386491855863 -2.412306420996 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.01255 B = 0.00504 C = 0.00482 [cm^-1]
Rotational constants: A = 376.12790 B = 151.16062 C = 144.40984 [MHz]
Nuclear repulsion = 2124.876765245674051
Charge = 2
Multiplicity = 1
Electrons = 170
Nalpha = 85
Nbeta = 85
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 259
Number of basis functions: 673
Number of Cartesian functions: 770
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 8
Number of ECP primitives: 28
Number of ECP core electrons: 56
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: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 624761
Total Blocks = 4506
Max Points = 256
Max Functions = 476
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 13, 19-20, 22-24, 26, 28-30 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2, 6, 11, 14, 21, 27 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3, 5, 7, 9-10, 12, 18, 25 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4, 8 entry RH line 4152 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 15-17 entry F line 378 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 4.720 GiB; user supplied 10.283 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 10530
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 32.8308
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 589
Number of basis functions: 2005
Number of Cartesian functions: 2545
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 4.717 [GiB].
Minimum eigenvalue in the overlap matrix is 3.1782000081E-04.
Reciprocal condition number of the overlap matrix is 3.3246659358E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 673 673
-------------------------
Total 673 673
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -1357.03724777497223 -1.35704e+03 0.00000e+00
@DF-RKS iter 1: -1345.87038143098061 1.11669e+01 6.50779e-03 DIIS/ADIIS
@DF-RKS iter 2: -1080.32367664177627 2.65547e+02 3.85823e-02 DIIS/ADIIS
@DF-RKS iter 3: -1312.57686505748438 -2.32253e+02 1.54460e-02 DIIS/ADIIS
@DF-RKS iter 4: -1305.18173558074432 7.39513e+00 9.92663e-03 DIIS/ADIIS
@DF-RKS iter 5: -1288.88472150456823 1.62970e+01 1.25292e-02 DIIS/ADIIS
@DF-RKS iter 6: -1343.94655829757176 -5.50618e+01 7.00516e-03 DIIS/ADIIS
@DF-RKS iter 7: -1344.76176069253324 -8.15202e-01 7.14125e-03 DIIS/ADIIS
@DF-RKS iter 8: -1352.94284398468540 -8.18108e+00 4.38797e-03 DIIS/ADIIS
@DF-RKS iter 9: -1348.28063193730077 4.66221e+00 5.94300e-03 DIIS/ADIIS
@DF-RKS iter 10: -1349.98870436037487 -1.70807e+00 5.37161e-03 DIIS/ADIIS
@DF-RKS iter 11: -1356.54831412174235 -6.55961e+00 2.29439e-03 DIIS/ADIIS
@DF-RKS iter 12: -1353.99137945288521 2.55693e+00 4.07635e-03 DIIS/ADIIS
@DF-RKS iter 13: -1356.91662625404433 -2.92525e+00 1.86644e-03 DIIS/ADIIS
@DF-RKS iter 14: -1356.43630457980339 4.80322e-01 2.47153e-03 DIIS/ADIIS
@DF-RKS iter 15: -1355.88880725621311 5.47497e-01 2.45317e-03 DIIS/ADIIS
@DF-RKS iter 16: -1357.54071460992736 -1.65191e+00 8.93926e-04 DIIS/ADIIS
@DF-RKS iter 17: -1357.33796592548106 2.02749e-01 1.29683e-03 DIIS/ADIIS
@DF-RKS iter 18: -1357.67494858054533 -3.36983e-01 4.73648e-04 DIIS/ADIIS
@DF-RKS iter 19: -1357.60731079338211 6.76378e-02 7.29435e-04 DIIS/ADIIS
@DF-RKS iter 20: -1357.68000170231971 -7.26909e-02 4.19635e-04 DIIS/ADIIS
@DF-RKS iter 21: -1357.68886556566963 -8.86386e-03 3.72729e-04 DIIS/ADIIS
@DF-RKS iter 22: -1356.61442934744991 1.07444e+00 1.42811e-03 DIIS/ADIIS
@DF-RKS iter 23: -1357.71118277899859 -1.09675e+00 1.62131e-04 DIIS/ADIIS
@DF-RKS iter 24: -1356.61256764245059 1.09862e+00 1.43102e-03 DIIS/ADIIS
@DF-RKS iter 25: -1356.61488081688913 -2.31317e-03 1.43776e-03 DIIS/ADIIS
@DF-RKS iter 26: -1356.61394263445823 9.38182e-04 1.43186e-03 DIIS/ADIIS
@DF-RKS iter 27: -1357.15620317020944 -5.42261e-01 1.26994e-03 DIIS/ADIIS
@DF-RKS iter 28: -1356.63290636836632 5.23297e-01 1.41443e-03 DIIS/ADIIS
@DF-RKS iter 29: -1356.62824554974441 4.66082e-03 1.41564e-03 DIIS/ADIIS
@DF-RKS iter 30: -1356.61554602895831 1.26995e-02 1.43905e-03 DIIS/ADIIS
@DF-RKS iter 31: -1356.60331497876223 1.22311e-02 1.45593e-03 DIIS/ADIIS
@DF-RKS iter 32: -1356.57677803204638 2.65369e-02 1.46146e-03 DIIS/ADIIS
@DF-RKS iter 33: -1357.60907657105668 -1.03230e+00 6.77909e-04 DIIS/ADIIS
@DF-RKS iter 34: -1357.01913240126828 5.89944e-01 1.82782e-03 DIIS/ADIIS
@DF-RKS iter 35: -1357.60252261903020 -5.83390e-01 7.23207e-04 DIIS/ADIIS
@DF-RKS iter 36: -1357.67044697178699 -6.79244e-02 4.65614e-04 DIIS/ADIIS
@DF-RKS iter 37: -1357.67137464682560 -9.27675e-04 4.63139e-04 DIIS/ADIIS
@DF-RKS iter 38: -1357.70637456963050 -3.49999e-02 2.34952e-04 DIIS/ADIIS
@DF-RKS iter 39: -1356.91711804039232 7.89257e-01 1.39784e-03 DIIS/ADIIS
@DF-RKS iter 40: -1356.67423539547713 2.42883e-01 1.41689e-03 DIIS/ADIIS
@DF-RKS iter 41: -1356.66475521224766 9.48018e-03 1.41693e-03 DIIS/ADIIS
@DF-RKS iter 42: -1356.66712428103892 -2.36907e-03 1.41533e-03 DIIS/ADIIS
@DF-RKS iter 43: -1357.70146988891202 -1.03435e+00 2.76659e-04 DIIS/ADIIS
@DF-RKS iter 44: -1356.61050274283093 1.09097e+00 1.42666e-03 DIIS/ADIIS
@DF-RKS iter 45: -1356.61621941261842 -5.71667e-03 1.42061e-03 DIIS/ADIIS
@DF-RKS iter 46: -1356.62767938737784 -1.14600e-02 1.41378e-03 DIIS/ADIIS
@DF-RKS iter 47: -1357.67557894103265 -1.04790e+00 4.21863e-04 DIIS/ADIIS
@DF-RKS iter 48: -1356.63117789413218 1.04440e+00 1.38236e-03 DIIS/ADIIS
@DF-RKS iter 49: -1356.59212727450472 3.90506e-02 1.46617e-03 DIIS/ADIIS
@DF-RKS iter 50: -1356.68885796874224 -9.67307e-02 1.31581e-03 DIIS/ADIIS
@DF-RKS iter 51: -1357.67625110955350 -9.87393e-01 4.35720e-04 DIIS/ADIIS
@DF-RKS iter 52: -1356.62796165529426 1.04829e+00 1.44959e-03 DIIS/ADIIS
@DF-RKS iter 53: -1356.63152091144093 -3.55926e-03 1.40535e-03 DIIS/ADIIS
@DF-RKS iter 54: -1356.59011051032940 4.14104e-02 1.49726e-03 DIIS/ADIIS
@DF-RKS iter 55: -1356.58212299513889 7.98752e-03 1.50748e-03 DIIS/ADIIS
@DF-RKS iter 56: -1356.61216671342254 -3.00437e-02 1.47446e-03 DIIS/ADIIS
@DF-RKS iter 57: -1356.62438642259531 -1.22197e-02 1.47390e-03 DIIS/ADIIS
@DF-RKS iter 58: -1357.38114004975364 -7.56754e-01 1.20420e-03 DIIS/ADIIS
@DF-RKS iter 59: -1357.70667858120510 -3.25539e-01 2.18831e-04 DIIS/ADIIS
@DF-RKS iter 60: -1357.69114701833814 1.55316e-02 3.52422e-04 DIIS/ADIIS
@DF-RKS iter 61: -1356.62498511154831 1.06616e+00 1.44609e-03 DIIS/ADIIS
@DF-RKS iter 62: -1356.64455181227868 -1.95667e-02 1.39398e-03 DIIS/ADIIS
@DF-RKS iter 63: -1356.84543005936439 -2.00878e-01 1.41998e-03 DIIS/ADIIS
@DF-RKS iter 64: -1357.67953178514995 -8.34102e-01 4.00677e-04 DIIS/ADIIS
@DF-RKS iter 65: -1356.63047322392117 1.04906e+00 1.40229e-03 DIIS/ADIIS
@DF-RKS iter 66: -1356.61279021897735 1.76830e-02 1.43317e-03 DIIS/ADIIS
@DF-RKS iter 67: -1356.62979849291514 -1.70083e-02 1.40693e-03 DIIS/ADIIS
@DF-RKS iter 68: -1356.63136764249612 -1.56915e-03 1.38610e-03 DIIS/ADIIS
@DF-RKS iter 69: -1356.63254097603999 -1.17333e-03 1.39872e-03 DIIS/ADIIS
@DF-RKS iter 70: -1357.36493128372740 -7.32390e-01 1.27533e-03 DIIS/ADIIS
@DF-RKS iter 71: -1357.42721806233521 -6.22868e-02 1.13505e-03 DIIS/ADIIS
@DF-RKS iter 72: -1356.87207795120503 5.55140e-01 1.38857e-03 DIIS/ADIIS
@DF-RKS iter 73: -1357.70058822024885 -8.28510e-01 2.84906e-04 DIIS/ADIIS
@DF-RKS iter 74: -1356.62100262938930 1.07959e+00 1.43309e-03 DIIS/ADIIS
@DF-RKS iter 75: -1357.63594836970492 -1.01495e+00 5.85341e-04 DIIS/ADIIS
@DF-RKS iter 76: -1357.69493716950774 -5.89888e-02 3.34819e-04 DIIS/ADIIS
@DF-RKS iter 77: -1356.63624425192916 1.05869e+00 1.41200e-03 DIIS/ADIIS
@DF-RKS iter 78: -1356.63598125521776 2.62997e-04 1.39712e-03 DIIS/ADIIS
@DF-RKS iter 79: -1356.64559149927049 -9.61024e-03 1.42822e-03 DIIS/ADIIS
@DF-RKS iter 80: -1357.06407101944183 -4.18480e-01 1.34524e-03 DIIS/ADIIS
@DF-RKS iter 81: -1356.76783484355178 2.96236e-01 1.42648e-03 DIIS/ADIIS
@DF-RKS iter 82: -1357.69117573303492 -9.23341e-01 3.52655e-04 DIIS/ADIIS
@DF-RKS iter 83: -1356.63173475837311 1.05944e+00 1.40849e-03 DIIS/ADIIS
@DF-RKS iter 84: -1357.50725696772042 -8.75522e-01 9.64369e-04 DIIS/ADIIS
@DF-RKS iter 85: -1356.73525497529636 7.72002e-01 1.39743e-03 DIIS/ADIIS
@DF-RKS iter 86: -1357.69547518800346 -9.60220e-01 3.22842e-04 DIIS/ADIIS
@DF-RKS iter 87: -1356.81201043282931 8.83465e-01 2.07880e-03 DIIS/ADIIS
@DF-RKS iter 88: -1357.69771487618186 -8.85704e-01 3.03223e-04 DIIS/ADIIS
@DF-RKS iter 89: -1357.71269514309097 -1.49803e-02 1.49249e-04 DIIS/ADIIS
@DF-RKS iter 90: -1356.67886134950322 1.03383e+00 1.46310e-03 DIIS/ADIIS
@DF-RKS iter 91: -1356.60553472823926 7.33266e-02 1.45742e-03 DIIS/ADIIS
@DF-RKS iter 92: -1356.61933292691720 -1.37982e-02 1.44046e-03 DIIS/ADIIS
@DF-RKS iter 93: -1356.62109035621233 -1.75743e-03 1.42875e-03 DIIS/ADIIS
@DF-RKS iter 94: -1356.62012656180946 9.63794e-04 1.43513e-03 DIIS/ADIIS
@DF-RKS iter 95: -1356.61429043260023 5.83613e-03 1.45398e-03 DIIS/ADIIS
@DF-RKS iter 96: -1356.61724188133303 -2.95145e-03 1.44074e-03 DIIS/ADIIS
@DF-RKS iter 97: -1356.60508036418400 1.21615e-02 1.49063e-03 DIIS/ADIIS
@DF-RKS iter 98: -1356.64230551813603 -3.72252e-02 1.37289e-03 DIIS/ADIIS
@DF-RKS iter 99: -1356.56563660442339 7.66689e-02 1.50581e-03 DIIS/ADIIS
@DF-RKS iter 100: -1278.73687121344437 7.78288e+01 9.50712e-03 DIIS/ADIIS
@DF-RKS iter 101: -1355.62145828234611 -7.68846e+01 3.16362e-03 DIIS/ADIIS
@DF-RKS iter 102: -1356.48693899648401 -8.65481e-01 2.42411e-03 DIIS/ADIIS
@DF-RKS iter 103: -1357.14609248710485 -6.59153e-01 1.62977e-03 DIIS/ADIIS
@DF-RKS iter 104: -1357.17570889738636 -2.96164e-02 1.66441e-03 DIIS/ADIIS
@DF-RKS iter 105: -1357.39917260988341 -2.23464e-01 1.22248e-03 DIIS/ADIIS
@DF-RKS iter 106: -1357.60911015013835 -2.09938e-01 6.90897e-04 DIIS/ADIIS
@DF-RKS iter 107: -1357.63248757640713 -2.33774e-02 6.45235e-04 DIIS/ADIIS
@DF-RKS iter 108: -1357.61984371531526 1.26439e-02 6.71136e-04 DIIS/ADIIS
@DF-RKS iter 109: -1357.58924438114514 3.05993e-02 7.87975e-04 DIIS/ADIIS
@DF-RKS iter 110: -1356.40954630355031 1.17970e+00 1.73737e-03 DIIS/ADIIS
@DF-RKS iter 111: -1357.65207910161780 -1.24253e+00 5.72352e-04 DIIS/ADIIS
@DF-RKS iter 112: -1357.70342331160236 -5.13442e-02 2.50508e-04 DIIS/ADIIS
@DF-RKS iter 113: -1356.61166257110335 1.09176e+00 1.43951e-03 DIIS/ADIIS
@DF-RKS iter 114: -1357.70046052462658 -1.08880e+00 2.60322e-04 DIIS/ADIIS
@DF-RKS iter 115: -1356.63937802301143 1.06108e+00 1.38194e-03 DIIS/ADIIS
@DF-RKS iter 116: -1357.70308918425280 -1.06371e+00 2.59192e-04 DIIS/ADIIS
@DF-RKS iter 117: -1357.70598286386075 -2.89368e-03 2.37381e-04 DIIS/ADIIS
@DF-RKS iter 118: -1357.70934739587187 -3.36453e-03 1.89893e-04 DIIS/ADIIS
@DF-RKS iter 119: -1357.70954866160560 -2.01266e-04 1.97718e-04 DIIS/ADIIS
@DF-RKS iter 120: -1357.71316625789041 -3.61760e-03 1.46655e-04 DIIS/ADIIS
@DF-RKS iter 121: -1356.62510296162986 1.08806e+00 1.40539e-03 DIIS/ADIIS
@DF-RKS iter 122: -1357.71516340900871 -1.09006e+00 1.14813e-04 DIIS/ADIIS
@DF-RKS iter 123: -1356.61784672351268 1.09732e+00 1.42527e-03 DIIS/ADIIS
@DF-RKS iter 124: -1356.61942696370352 -1.58024e-03 1.42263e-03 DIIS/ADIIS
@DF-RKS iter 125: -1356.62084219712551 -1.41523e-03 1.42110e-03 DIIS/ADIIS
@DF-RKS iter 126: -1356.62345210997546 -2.60991e-03 1.41434e-03 DIIS/ADIIS
@DF-RKS iter 127: -1356.62749096025027 -4.03885e-03 1.40672e-03 DIIS/ADIIS
@DF-RKS iter 128: -1356.62101778762826 6.47317e-03 1.41438e-03 DIIS/ADIIS
@DF-RKS iter 129: -1356.59777517817292 2.32426e-02 1.45671e-03 DIIS/ADIIS
@DF-RKS iter 130: -1356.61331243135010 -1.55373e-02 1.42058e-03 DIIS/ADIIS
@DF-RKS iter 131: -1356.64752425543634 -3.42118e-02 1.37295e-03 DIIS/ADIIS
@DF-RKS iter 132: -1356.62434096301695 2.31833e-02 1.44716e-03 DIIS/ADIIS
@DF-RKS iter 133: -1262.84414531304196 9.37802e+01 9.91589e-03 DIIS/ADIIS
@DF-RKS iter 134: -1356.73191731492375 -9.38878e+01 2.18058e-03 DIIS/ADIIS
@DF-RKS iter 135: -1355.40507998923226 1.32684e+00 2.20952e-03 DIIS/ADIIS
@DF-RKS iter 136: -1357.56145794660370 -2.15638e+00 8.53595e-04 DIIS/ADIIS
@DF-RKS iter 137: -1357.41456668238629 1.46891e-01 1.21262e-03 DIIS/ADIIS
@DF-RKS iter 138: -1357.38114945862162 3.34172e-02 1.26754e-03 DIIS/ADIIS
@DF-RKS iter 139: -1357.66533423410124 -2.84185e-01 4.93485e-04 DIIS/ADIIS
@DF-RKS iter 140: -1357.67551827675675 -1.01840e-02 4.47406e-04 DIIS/ADIIS
@DF-RKS iter 141: -1357.66395691419257 1.15614e-02 4.96021e-04 DIIS/ADIIS
@DF-RKS iter 142: -1357.66948949488506 -5.53258e-03 4.90597e-04 DIIS/ADIIS
@DF-RKS iter 143: -1357.70360163807027 -3.41121e-02 2.50454e-04 DIIS/ADIIS
@DF-RKS iter 144: -1357.70125650700925 2.34513e-03 2.74696e-04 DIIS/ADIIS
@DF-RKS iter 145: -1356.61084080151227 1.09042e+00 1.44384e-03 DIIS/ADIIS
@DF-RKS iter 146: -1357.69865961352707 -1.08782e+00 2.87306e-04 DIIS/ADIIS
@DF-RKS iter 147: -1356.58664893898549 1.11201e+00 1.46621e-03 DIIS/ADIIS
@DF-RKS iter 148: -1356.60485752466229 -1.82086e-02 1.44384e-03 DIIS/ADIIS
@DF-RKS iter 149: -1356.58287062754016 2.19869e-02 1.48473e-03 DIIS/ADIIS
@DF-RKS iter 150: -1356.62314468655632 -4.02741e-02 1.41428e-03 DIIS/ADIIS
@DF-RKS iter 151: -1356.68347508966849 -6.03304e-02 1.42206e-03 DIIS/ADIIS
@DF-RKS iter 152: -1356.60663438956294 7.68407e-02 1.45477e-03 DIIS/ADIIS
@DF-RKS iter 153: -1356.62527919837294 -1.86448e-02 1.42255e-03 DIIS/ADIIS
@DF-RKS iter 154: -1356.60052403471218 2.47552e-02 1.52720e-03 DIIS/ADIIS
@DF-RKS iter 155: -1357.09674234846557 -4.96218e-01 1.66548e-03 DIIS/ADIIS
@DF-RKS iter 156: -1357.66233692364290 -5.65595e-01 4.85797e-04 DIIS/ADIIS
@DF-RKS iter 157: -1357.43337492447176 2.28962e-01 1.13777e-03 DIIS/ADIIS
@DF-RKS iter 158: -1357.55654136774751 -1.23166e-01 9.30385e-04 DIIS/ADIIS
@DF-RKS iter 159: -1357.67884589111304 -1.22305e-01 4.11546e-04 DIIS/ADIIS
@DF-RKS iter 160: -1357.69486938452451 -1.60235e-02 3.24014e-04 DIIS/ADIIS
@DF-RKS iter 161: -1357.69983213954583 -4.96276e-03 2.81328e-04 DIIS/ADIIS
@DF-RKS iter 162: -1356.62766894997935 1.07216e+00 1.41267e-03 DIIS/ADIIS
@DF-RKS iter 163: -1356.62105781063792 6.61114e-03 1.43496e-03 DIIS/ADIIS
@DF-RKS iter 164: -1356.63615065246881 -1.50928e-02 1.42418e-03 DIIS/ADIIS
@DF-RKS iter 165: -1356.63166891190349 4.48174e-03 1.41968e-03 DIIS/ADIIS
@DF-RKS iter 166: -1356.63357467306355 -1.90576e-03 1.40547e-03 DIIS/ADIIS
@DF-RKS iter 167: -1356.62382523131873 9.74944e-03 1.40427e-03 DIIS/ADIIS
@DF-RKS iter 168: -1357.60087100437090 -9.77046e-01 6.89155e-04 DIIS/ADIIS
@DF-RKS iter 169: -1356.94817767647191 6.52693e-01 1.37181e-03 DIIS/ADIIS
@DF-RKS iter 170: -1357.68985684327754 -7.41679e-01 3.79446e-04 DIIS/ADIIS
@DF-RKS iter 171: -1356.48909527773253 1.20076e+00 1.64108e-03 DIIS/ADIIS
@DF-RKS iter 172: -1356.66457753611871 -1.75482e-01 1.38627e-03 DIIS/ADIIS
@DF-RKS iter 173: -1357.70893427288524 -1.04436e+00 1.99878e-04 DIIS/ADIIS
@DF-RKS iter 174: -1357.70615693490436 2.77734e-03 2.43139e-04 DIIS/ADIIS
@DF-RKS iter 175: -1356.64052604011749 1.06563e+00 1.40804e-03 DIIS/ADIIS
@DF-RKS iter 176: -1356.63782585205377 2.70019e-03 1.39270e-03 DIIS/ADIIS
@DF-RKS iter 177: -1356.63649462433841 1.33123e-03 1.39275e-03 DIIS/ADIIS
@DF-RKS iter 178: -1356.64930073859136 -1.28061e-02 1.39474e-03 DIIS/ADIIS
@DF-RKS iter 179: -1356.73219245164955 -8.28917e-02 1.45543e-03 DIIS/ADIIS
@DF-RKS iter 180: -1357.66859039955352 -9.36398e-01 4.58073e-04 DIIS/ADIIS
@DF-RKS iter 181: -1356.62957042595554 1.03902e+00 1.41465e-03 DIIS/ADIIS
@DF-RKS iter 182: -1356.64163539368451 -1.20650e-02 1.40041e-03 DIIS/ADIIS
@DF-RKS iter 183: -1356.63474029481745 6.89510e-03 1.41612e-03 DIIS/ADIIS
@DF-RKS iter 184: -1356.49460470016061 1.40136e-01 1.67706e-03 DIIS/ADIIS
@DF-RKS iter 185: -1355.44753555005741 1.04707e+00 2.76667e-03 DIIS/ADIIS
@DF-RKS iter 186: -1357.47415342077124 -2.02662e+00 1.08536e-03 DIIS/ADIIS
@DF-RKS iter 187: -1357.64107999142607 -1.66927e-01 5.55115e-04 DIIS/ADIIS
@DF-RKS iter 188: -1357.70014452219903 -5.90645e-02 3.01524e-04 DIIS/ADIIS
@DF-RKS iter 189: -1357.70058722477052 -4.42703e-04 2.92431e-04 DIIS/ADIIS
@DF-RKS iter 190: -1356.65981157071337 1.04078e+00 1.38184e-03 DIIS/ADIIS
@DF-RKS iter 191: -1356.62452701769189 3.52846e-02 1.41674e-03 DIIS/ADIIS
@DF-RKS iter 192: -1356.64726050299146 -2.27335e-02 1.40851e-03 DIIS/ADIIS
@DF-RKS iter 193: -1356.66609276910799 -1.88323e-02 1.40414e-03 DIIS/ADIIS
@DF-RKS iter 194: -1356.66393062783504 2.16214e-03 1.39052e-03 DIIS/ADIIS
@DF-RKS iter 195: -1357.69268286831402 -1.02875e+00 3.31158e-04 DIIS/ADIIS
@DF-RKS iter 196: -1357.57806747353379 1.14615e-01 8.78951e-04 DIIS/ADIIS
@DF-RKS iter 197: -1356.66642577538892 9.11642e-01 1.41881e-03 DIIS/ADIIS
@DF-RKS iter 198: -1356.81399332871388 -1.47568e-01 1.42889e-03 DIIS/ADIIS
@DF-RKS iter 199: -1356.64809977651544 1.65894e-01 1.37187e-03 DIIS/ADIIS
@DF-RKS iter 200: -1357.51275610746347 -8.64656e-01 9.86899e-04 DIIS/ADIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{143175713}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Thursday, 19 December 2024 11:19PM
Process ID: 3997
Host: openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-8vvgj
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 20.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 5, 1.0], [1, 2, 1.0], [1, 18, 1.0], [2, 3, 1.0], [3, 4, 1.0],
[3, 12, 1.0], [3, 14, 1.0], [3, 16, 1.0], [4, 5, 1.0], [4, 6, 1.0], [4, 8, 1.0],
[4, 10, 1.0], [6, 7, 1.0], [8, 9, 1.0], [10, 11, 1.0], [12, 13, 1.0], [14, 15, 1.0],
[16, 17, 1.0], [18, 19, 1.0], [18, 20, 1.0], [18, 21, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:6][Rh+:5]([Rh+:4]([O:3]1)([O:13][H:14])([O:15][H:16])[O:17][H:18])([O:7][H:8])([O:9][H:10])[O:11][H:12])[C:19]([H:20])([H:21])[H:22]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [1.6288510621378314, -2.0063263144629904, -4.258858119264215, 1.9272435048525578,
-0.8251236792981637, -2.540280518610032, 1.4158792894925578, -2.2483728790686346,
-0.3172362487531913, -2.4087961991276416, -1.8995088441361796, 0.6122389049702817,
-0.1991757480899995, 1.8995205736446008, 1.0267740279761726, -0.09335611513367588,
0.9681562642064006, -2.593216917679392, -3.247830633553198, 3.617414312350606,
1.7288357903573193, -4.346306605169015, 2.7400143406674613, 2.9671432202080696,
1.5501764331896537, 5.140788240013464, 0.22664648418697333, 1.7859075146400123,
6.573711660257623, 1.4087837589385075, 1.8736268149845763, 1.4557858801480805,
3.7919904581285313, 2.7567195842037826, 3.0199915566831437, 4.337135556003708,
-5.653209173262687, -1.1875232213637985, -0.6463072866932689, -7.126376367124428,
-1.604021834360597, 0.44105607981091854, -2.198293678320032, -5.231565734658728,
-0.8541557190865171, -1.786314038744481, -5.386663279583124, -2.671529071972892,
-3.5546969145355973, -2.695424136653745, 3.8012468873761964, -2.741380561602203,
-4.137945912433261, 4.693837683229127, 4.625570833054607, 0.2593139277182918,
-2.542075233692574, 5.505732479948228, 0.017863140474381835, -0.675603077538823,
4.5185482433614, 2.2747821610340355, -3.0460774894089897, 5.76748029479772,
-0.7448662111788615, -3.946412698485925],
'id': 127962239,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:6][Rh+:5]([Rh+:4]([O:3]1)([O:13][H:14])([O:15][H:16])[O:17][H:18])([O:7][H:8])([O:9][H:10])[O:11][H:12])[C:19]([H:20])([H:21])[H:22]',
'molecular_formula': 'C2H10O8Rh2',
'molecule_hash': '7f12e3d176fd0497c760208b47fb88029c58e905'},
'molecular_charge': 2.0,
'molecular_multiplicity': 1,
'name': 'C2H10O8Rh2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'O', 'Rh', 'Rh', 'O', 'O', 'H', 'O', 'H', 'O', 'H', 'O', 'H', 'O', 'H', 'O', 'H',
'C', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpret9sums_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-8vvgj
*** at Thu Dec 19 23:19:27 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 8, 10, 12, 14, 16, 18, 20-22 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2, 19 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3, 6-7, 9, 11, 13, 15, 17 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4-5 entry RH line 1867 (ECP: line 3234) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 20480 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 1.628851062138 -2.006326314463 -4.258858119264 1.007825032230
C 1.927243504853 -0.825123679298 -2.540280518610 12.000000000000
O 1.415879289493 -2.248372879069 -0.317236248753 15.994914619570
RH -2.408796199128 -1.899508844136 0.612238904970 102.905498000000
RH -0.199175748090 1.899520573645 1.026774027976 102.905498000000
O -0.093356115134 0.968156264206 -2.593216917679 15.994914619570
O -3.247830633553 3.617414312351 1.728835790357 15.994914619570
H -4.346306605169 2.740014340667 2.967143220208 1.007825032230
O 1.550176433190 5.140788240013 0.226646484187 15.994914619570
H 1.785907514640 6.573711660258 1.408783758939 1.007825032230
O 1.873626814985 1.455785880148 3.791990458129 15.994914619570
H 2.756719584204 3.019991556683 4.337135556004 1.007825032230
O -5.653209173263 -1.187523221364 -0.646307286693 15.994914619570
H -7.126376367124 -1.604021834361 0.441056079811 1.007825032230
O -2.198293678320 -5.231565734659 -0.854155719087 15.994914619570
H -1.786314038744 -5.386663279583 -2.671529071973 1.007825032230
O -3.554696914536 -2.695424136654 3.801246887376 15.994914619570
H -2.741380561602 -4.137945912433 4.693837683229 1.007825032230
C 4.625570833055 0.259313927718 -2.542075233693 12.000000000000
H 5.505732479948 0.017863140474 -0.675603077539 1.007825032230
H 4.518548243361 2.274782161034 -3.046077489409 1.007825032230
H 5.767480294798 -0.744866211179 -3.946412698486 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.02550 B = 0.01635 C = 0.01255 [cm^-1]
Rotational constants: A = 764.51578 B = 490.30740 C = 376.19377 [MHz]
Nuclear repulsion = 1221.248826021132572
Charge = 2
Multiplicity = 1
Electrons = 118
Nalpha = 59
Nbeta = 59
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 178
Number of basis functions: 450
Number of Cartesian functions: 512
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 8
Number of ECP primitives: 28
Number of ECP core electrons: 56
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: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 462209
Total Blocks = 3436
Max Points = 256
Max Functions = 384
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 8, 10, 12, 14, 16, 18, 20-22 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2, 19 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3, 6-7, 9, 11, 13, 15, 17 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4-5 entry RH line 4152 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 1.906 GiB; user supplied 12.002 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 12289
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 16.9086
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 408
Number of basis functions: 1456
Number of Cartesian functions: 1890
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 2.998 [GiB].
Minimum eigenvalue in the overlap matrix is 2.5052826643E-04.
Reciprocal condition number of the overlap matrix is 2.7046808075E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
-------------------------
Irrep Nso Nmo
-------------------------
A 450 450
-------------------------
Total 450 450
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -904.04973540933008 -9.04050e+02 0.00000e+00
@DF-RKS iter 1: -898.10571747164818 5.94402e+00 8.37286e-03 DIIS/ADIIS
@DF-RKS iter 2: -837.58142742488440 6.05243e+01 2.83430e-02 DIIS/ADIIS
@DF-RKS iter 3: -887.44458199038377 -4.98632e+01 1.30184e-02 DIIS/ADIIS
@DF-RKS iter 4: -868.18288744293284 1.92617e+01 1.58740e-02 DIIS/ADIIS
@DF-RKS iter 5: -898.64778835829497 -3.04649e+01 7.52360e-03 DIIS/ADIIS
@DF-RKS iter 6: -894.60496206460095 4.04283e+00 8.53430e-03 DIIS/ADIIS
@DF-RKS iter 7: -904.10239820156983 -9.49744e+00 2.66606e-03 DIIS/ADIIS
@DF-RKS iter 8: -902.83505886363469 1.26734e+00 4.45597e-03 DIIS/ADIIS
@DF-RKS iter 9: -903.75554936771323 -9.20491e-01 3.30935e-03 DIIS/ADIIS
@DF-RKS iter 10: -901.74954006426753 2.00601e+00 5.03200e-03 DIIS/ADIIS
@DF-RKS iter 11: -904.00767572021152 -2.25814e+00 2.94677e-03 DIIS/ADIIS
@DF-RKS iter 12: -904.56791305574620 -5.60237e-01 1.70605e-03 DIIS/ADIIS
@DF-RKS iter 13: -904.42821679816927 1.39696e-01 2.02990e-03 DIIS/ADIIS
@DF-RKS iter 14: -904.74104142029842 -3.12825e-01 9.15295e-04 DIIS/ADIIS
@DF-RKS iter 15: -904.72197419643828 1.90672e-02 9.57574e-04 DIIS/ADIIS
@DF-RKS iter 16: -904.73501224161066 -1.30380e-02 8.73860e-04 DIIS/ADIIS
@DF-RKS iter 17: -904.76764538224279 -3.26331e-02 6.86192e-04 DIIS/ADIIS
@DF-RKS iter 18: -904.81172694190741 -4.40816e-02 2.51008e-04 DIIS/ADIIS
@DF-RKS iter 19: -904.63200780246098 1.79719e-01 1.27055e-03 DIIS/ADIIS
@DF-RKS iter 20: -904.78255364882330 -1.50546e-01 5.89574e-04 DIIS/ADIIS
@DF-RKS iter 21: -904.75736278241448 2.51909e-02 7.65198e-04 DIIS/ADIIS
@DF-RKS iter 22: -904.75784052621850 -4.77744e-04 7.55589e-04 DIIS/ADIIS
@DF-RKS iter 23: -904.77474179722594 -1.69013e-02 6.44992e-04 DIIS/ADIIS
@DF-RKS iter 24: -904.65957752257282 1.15164e-01 1.19920e-03 DIIS/ADIIS
@DF-RKS iter 25: -904.80974669923046 -1.50169e-01 2.75319e-04 DIIS/ADIIS
@DF-RKS iter 26: -904.79301476011301 1.67319e-02 4.85058e-04 DIIS/ADIIS
@DF-RKS iter 27: -904.79701413014595 -3.99937e-03 4.28649e-04 DIIS/ADIIS
@DF-RKS iter 28: -904.79913509956816 -2.12097e-03 4.13692e-04 DIIS/ADIIS
@DF-RKS iter 29: -904.81431609872266 -1.51810e-02 1.85910e-04 DIIS/ADIIS
@DF-RKS iter 30: -904.76535365314237 4.89624e-02 7.15410e-04 DIIS/ADIIS
@DF-RKS iter 31: -904.78159424686885 -1.62406e-02 5.85593e-04 DIIS/ADIIS
@DF-RKS iter 32: -904.78873748232149 -7.14324e-03 5.28347e-04 DIIS/ADIIS
@DF-RKS iter 33: -904.78947262951215 -7.35147e-04 5.36044e-04 DIIS/ADIIS
@DF-RKS iter 34: -904.79630884837320 -6.83622e-03 4.58145e-04 DIIS/ADIIS
@DF-RKS iter 35: -904.69259662267154 1.03712e-01 1.02721e-03 DIIS/ADIIS
@DF-RKS iter 36: -904.73982736867583 -4.72307e-02 8.81008e-04 DIIS/ADIIS
@DF-RKS iter 37: -904.77454053263682 -3.47132e-02 6.44019e-04 DIIS/ADIIS
@DF-RKS iter 38: -904.70200860872842 7.25319e-02 9.75897e-04 DIIS/ADIIS
@DF-RKS iter 39: -904.73653784073610 -3.45292e-02 8.63582e-04 DIIS/ADIIS
@DF-RKS iter 40: -904.79421004339645 -5.76722e-02 5.07063e-04 DIIS/ADIIS
@DF-RKS iter 41: -904.79580217650346 -1.59213e-03 4.88737e-04 DIIS/ADIIS
@DF-RKS iter 42: -904.80978418720201 -1.39820e-02 2.76921e-04 DIIS/ADIIS
@DF-RKS iter 43: -904.79815687712016 1.16273e-02 4.43670e-04 DIIS/ADIIS
@DF-RKS iter 44: -904.79961258471462 -1.45571e-03 3.99713e-04 DIIS/ADIIS
@DF-RKS iter 45: -904.80384069596482 -4.22811e-03 3.85001e-04 DIIS/ADIIS
@DF-RKS iter 46: -904.66199554554680 1.41845e-01 1.13003e-03 DIIS/ADIIS
@DF-RKS iter 47: -904.80529773168053 -1.43302e-01 3.56756e-04 DIIS/ADIIS
@DF-RKS iter 48: -904.80782776159913 -2.53003e-03 3.20860e-04 DIIS/ADIIS
@DF-RKS iter 49: -904.76807797346839 3.97498e-02 6.61006e-04 DIIS/ADIIS
@DF-RKS iter 50: -904.77723123347982 -9.15326e-03 5.99206e-04 DIIS/ADIIS
@DF-RKS iter 51: -904.81701244748513 -3.97812e-02 6.14568e-05 DIIS
@DF-RKS iter 52: -904.80422252539279 1.27899e-02 3.44084e-04 DIIS/ADIIS
@DF-RKS iter 53: -904.81677899246199 -1.25565e-02 7.70745e-05 DIIS
@DF-RKS iter 54: -904.80764338248059 9.13561e-03 2.92987e-04 DIIS/ADIIS
@DF-RKS iter 55: -904.81391390349927 -6.27052e-03 1.80592e-04 DIIS/ADIIS
@DF-RKS iter 56: -904.81263248822688 1.28142e-03 2.11604e-04 DIIS/ADIIS
@DF-RKS iter 57: -904.76870702225006 4.39255e-02 6.29902e-04 DIIS/ADIIS
@DF-RKS iter 58: -904.77819086095496 -9.48384e-03 6.12561e-04 DIIS/ADIIS
@DF-RKS iter 59: -904.81283726491210 -3.46464e-02 2.08414e-04 DIIS/ADIIS
@DF-RKS iter 60: -904.67977623552474 1.33061e-01 1.04965e-03 DIIS/ADIIS
@DF-RKS iter 61: -904.78496657488847 -1.05190e-01 5.19867e-04 DIIS/ADIIS
@DF-RKS iter 62: -904.79850109122333 -1.35345e-02 4.02132e-04 DIIS/ADIIS
@DF-RKS iter 63: -904.80132328629747 -2.82220e-03 3.73632e-04 DIIS/ADIIS
@DF-RKS iter 64: -904.80957906808737 -8.25578e-03 2.63562e-04 DIIS/ADIIS
@DF-RKS iter 65: -904.81411755465945 -4.53849e-03 1.73195e-04 DIIS/ADIIS
@DF-RKS iter 66: -904.81499096091068 -8.73406e-04 1.50820e-04 DIIS/ADIIS
@DF-RKS iter 67: -904.81554430887786 -5.53348e-04 1.31961e-04 DIIS/ADIIS
@DF-RKS iter 68: -904.81479429871172 7.50010e-04 1.51552e-04 DIIS/ADIIS
@DF-RKS iter 69: -904.79700777051801 1.77865e-02 4.23993e-04 DIIS/ADIIS
@DF-RKS iter 70: -904.70351681349121 9.34910e-02 1.00451e-03 DIIS/ADIIS
@DF-RKS iter 71: -904.81374824779800 -1.10231e-01 1.86687e-04 DIIS/ADIIS
@DF-RKS iter 72: -904.81218234371374 1.56590e-03 2.29472e-04 DIIS/ADIIS
@DF-RKS iter 73: -904.76094034041171 5.12420e-02 6.77602e-04 DIIS/ADIIS
@DF-RKS iter 74: -904.78272940497675 -2.17891e-02 5.65500e-04 DIIS/ADIIS
@DF-RKS iter 75: -904.80768392433288 -2.49545e-02 3.02349e-04 DIIS/ADIIS
@DF-RKS iter 76: -904.79778685805422 9.89707e-03 4.14547e-04 DIIS/ADIIS
@DF-RKS iter 77: -904.78700472956075 1.07821e-02 5.09263e-04 DIIS/ADIIS
@DF-RKS iter 78: -904.75661798797933 3.03867e-02 7.16070e-04 DIIS/ADIIS
@DF-RKS iter 79: -904.65898648068219 9.76315e-02 1.11431e-03 DIIS/ADIIS
@DF-RKS iter 80: -904.78827192618121 -1.29285e-01 5.08919e-04 DIIS/ADIIS
@DF-RKS iter 81: -904.77789216434223 1.03798e-02 5.95476e-04 DIIS/ADIIS
@DF-RKS iter 82: -904.76800334174504 9.88882e-03 6.57811e-04 DIIS/ADIIS
@DF-RKS iter 83: -904.77151048530095 -3.50714e-03 6.73030e-04 DIIS/ADIIS
@DF-RKS iter 84: -904.80236981202586 -3.08593e-02 4.14623e-04 DIIS/ADIIS
@DF-RKS iter 85: -904.77048475571951 3.18851e-02 6.69835e-04 DIIS/ADIIS
@DF-RKS iter 86: -904.76417181436136 6.31294e-03 7.28672e-04 DIIS/ADIIS
@DF-RKS iter 87: -904.78076508730294 -1.65933e-02 6.20561e-04 DIIS/ADIIS
@DF-RKS iter 88: -904.79084240568159 -1.00773e-02 5.04512e-04 DIIS/ADIIS
@DF-RKS iter 89: -904.79333097558106 -2.48857e-03 4.82853e-04 DIIS/ADI
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 67 | 0 | 56 | 116 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Friday, 20 December 2024 12:50PM
Process ID: 169
Host: openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-4hzct
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 20.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 4, 1.0], [1, 2, 1.0], [1, 24, 1.0], [2, 3, 1.0], [2, 22, 1.0],
[2, 23, 1.0], [3, 12, 1.0], [3, 4, 1.0], [3, 7, 1.0], [4, 5, 1.0], [4, 6, 1.0],
[7, 8, 2.0], [7, 9, 1.0], [9, 10, 1.0], [10, 11, 1.0], [10, 14, 1.0], [10, 18, 1.0],
[11, 12, 1.0], [12, 13, 2.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 1.0], [18, 19, 1.0],
[18, 20, 1.0], [18, 21, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([C:5]([C:4]2([C:3]1([H:23])[H:24])[C:8](=[O:9])[O:10][Pt:11]([O:12][C:13]2=[O:14])([N+:15]([H:16])([H:17])[H:18])[N+:19]([H:20])([H:21])[H:22])([H:6])[H:7])[H:25]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.284439429615464, 1.4588868999625602, 0.3613938007410096, -6.714837318827685,
0.34893597104292956, 1.099477594974147, -4.538907699563171, 2.0762066204495264,
2.2123415678659364, -2.431665847965319, 0.8753038602678004, 0.600862503847913,
-4.938421823071223, -0.7051869744790419, -1.0010222754102212, -5.1917049284031975,
-0.03044555506861561, -2.9250563876771962, -4.441085315610961, -2.7005717054688003,
-0.7994487677434621, -0.820570452457523, 2.061304579329623, -1.3191739040389716,
-0.6853299401596438, 4.3448892937767, -1.4085215659082109, 0.6559983555720933,
0.613388809864246, -2.9371660835930933, 3.5835801796744917, -0.48762830750834163,
-0.7414678538280146, 1.2581808929658103, -1.9261388476770853, 1.6708371913516007,
-1.2049464220306059, -1.373119326513662, 1.9998427438316035, -2.4111961409565894,
-2.8514771446247678, 3.275656973147479, 6.289972067527579, -2.7618173606584153,
1.0777409215823506, 7.707811068493226, -3.4516039491006976, -0.06452493670698453,
5.396830335401154, -4.313660668978485, 1.8433662130063195, 7.251808584439861,
-1.9098062093247998, 2.5639936516004274, 6.109844749026954, 1.2149679568611542,
-3.0657173570065055, 6.064016798036627, 3.1585952164444224, -2.9374638194064127,
7.9550489824031185, 0.6564962421076055, -2.787992946377744, 5.771222365666371,
0.7705776902618892, -4.946032614944823, -4.825735209007477, 4.022468130697835,
1.556090386967233, -4.246117472363451, 2.038868753619652, 4.25769045243309,
-7.30935638917497, -1.1294339552832242, 2.4142945212925193],
'id': 127962255,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([C:5]([C:4]2([C:3]1([H:23])[H:24])[C:8](=[O:9])[O:10][Pt:11]([O:12][C:13]2=[O:14])([N+:15]([H:16])([H:17])[H:18])[N+:19]([H:20])([H:21])[H:22])([H:6])[H:7])[H:25]',
'molecular_formula': 'C6H12N2O4Pt',
'molecule_hash': 'cf986024f73a4c4481a3e5be317546ca2cf448aa'},
'molecular_charge': 2.0,
'molecular_multiplicity': 1,
'name': 'C6H12N2O4Pt',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'C', 'C', 'C', 'H', 'H', 'C', 'O', 'O', 'Pt', 'O', 'C', 'O', 'N', 'H', 'H', 'H',
'N', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpshr6cqw9_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-4hzct
*** at Fri Dec 20 12:50:59 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 6-7, 16-18, 20-25 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2-5, 8, 13 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 9-10, 12, 14 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 11 entry PT line 2634 (ECP: line 3700) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 15, 19 entry N line 156 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 20480 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -8.284439429615 1.458886899963 0.361393800741 1.007825032230
C -6.714837318828 0.348935971043 1.099477594974 12.000000000000
C -4.538907699563 2.076206620450 2.212341567866 12.000000000000
C -2.431665847965 0.875303860268 0.600862503848 12.000000000000
C -4.938421823071 -0.705186974479 -1.001022275410 12.000000000000
H -5.191704928403 -0.030445555069 -2.925056387677 1.007825032230
H -4.441085315611 -2.700571705469 -0.799448767743 1.007825032230
C -0.820570452458 2.061304579330 -1.319173904039 12.000000000000
O -0.685329940160 4.344889293777 -1.408521565908 15.994914619570
O 0.655998355572 0.613388809864 -2.937166083593 15.994914619570
PT 3.583580179674 -0.487628307508 -0.741467853828 194.964791700000
O 1.258180892966 -1.926138847677 1.670837191352 15.994914619570
C -1.204946422031 -1.373119326514 1.999842743832 12.000000000000
O -2.411196140957 -2.851477144625 3.275656973147 15.994914619570
N 6.289972067528 -2.761817360658 1.077740921582 14.003074004430
H 7.707811068493 -3.451603949101 -0.064524936707 1.007825032230
H 5.396830335401 -4.313660668978 1.843366213006 1.007825032230
H 7.251808584440 -1.909806209325 2.563993651600 1.007825032230
N 6.109844749027 1.214967956861 -3.065717357007 14.003074004430
H 6.064016798037 3.158595216444 -2.937463819406 1.007825032230
H 7.955048982403 0.656496242108 -2.787992946378 1.007825032230
H 5.771222365666 0.770577690262 -4.946032614945 1.007825032230
H -4.825735209007 4.022468130698 1.556090386967 1.007825032230
H -4.246117472363 2.038868753620 4.257690452433 1.007825032230
H -7.309356389175 -1.129433955283 2.414294521293 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.04056 B = 0.01016 C = 0.00872 [cm^-1]
Rotational constants: A = 1216.06383 B = 304.52944 C = 261.52192 [MHz]
Nuclear repulsion = 1037.080679787889267
Charge = 2
Multiplicity = 1
Electrons = 110
Nalpha = 55
Nbeta = 55
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 194
Number of basis functions: 484
Number of Cartesian functions: 550
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 4
Number of ECP primitives: 10
Number of ECP core electrons: 60
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: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 523500
Total Blocks = 3816
Max Points = 256
Max Functions = 392
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 6-7, 16-18, 20-25 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2-5, 8, 13 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 9-10, 12, 14 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 11 entry PT line 8324 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 15, 19 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 2.023 GiB; user supplied 11.259 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 11529
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 18.1989
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 417
Number of basis functions: 1355
Number of Cartesian functions: 1673
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 3.741 [GiB].
Minimum eigenvalue in the overlap matrix is 4.1590392613E-05.
Reciprocal condition number of the overlap matrix is 3.9215903415E-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 484 484
-------------------------
Total 484 484
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -765.05668973029901 -7.65057e+02 0.00000e+00
@DF-RKS iter 1: -752.04526819295893 1.30114e+01 9.52794e-03 ADIIS/DIIS
@DF-RKS iter 2: -403.01702131327266 3.49028e+02 4.05965e-02 ADIIS/DIIS
@DF-RKS iter 3: -694.46666807188751 -2.91450e+02 2.24661e-02 ADIIS/DIIS
@DF-RKS iter 4: -751.56643982060518 -5.70998e+01 1.04266e-02 ADIIS/DIIS
@DF-RKS iter 5: -732.55953250076288 1.90069e+01 1.25161e-02 ADIIS/DIIS
@DF-RKS iter 6: -764.34371925990206 -3.17842e+01 2.92319e-03 ADIIS/DIIS
@DF-RKS iter 7: -761.28764421480628 3.05608e+00 5.92483e-03 ADIIS/DIIS
@DF-RKS iter 8: -764.51439460408130 -3.22675e+00 2.55261e-03 ADIIS/DIIS
@DF-RKS iter 9: -765.07552117845626 -5.61127e-01 1.49661e-03 ADIIS/DIIS
@DF-RKS iter 10: -764.81961794713720 2.55903e-01 1.98927e-03 ADIIS/DIIS
@DF-RKS iter 11: -764.88846084588204 -6.88429e-02 1.60763e-03 ADIIS/DIIS
@DF-RKS iter 12: -765.25078421570447 -3.62323e-01 8.26136e-04 ADIIS/DIIS
@DF-RKS iter 13: -765.09983585686791 1.50948e-01 1.33829e-03 ADIIS/DIIS
@DF-RKS iter 14: -765.28586596686898 -1.86030e-01 6.43088e-04 ADIIS/DIIS
@DF-RKS iter 15: -765.28422443803936 1.64153e-03 6.35796e-04 ADIIS/DIIS
@DF-RKS iter 16: -765.29188636926597 -7.66193e-03 6.26903e-04 ADIIS/DIIS
@DF-RKS iter 17: -765.33055080562326 -3.86644e-02 3.60554e-04 ADIIS/DIIS
@DF-RKS iter 18: -765.33470732049784 -4.15651e-03 3.00951e-04 ADIIS/DIIS
@DF-RKS iter 19: -765.33529140661460 -5.84086e-04 2.94879e-04 ADIIS/DIIS
@DF-RKS iter 20: -765.33090583742660 4.38557e-03 3.24475e-04 ADIIS/DIIS
@DF-RKS iter 21: -765.34291062002683 -1.20048e-02 1.88668e-04 ADIIS/DIIS
@DF-RKS iter 22: -765.34191803790793 9.92582e-04 2.05762e-04 ADIIS/DIIS
@DF-RKS iter 23: -765.14530114605463 1.96617e-01 1.07218e-03 ADIIS/DIIS
@DF-RKS iter 24: -765.14351561558533 1.78553e-03 1.07418e-03 ADIIS/DIIS
@DF-RKS iter 25: -765.34335612800771 -1.99841e-01 1.75354e-04 ADIIS/DIIS
@DF-RKS iter 26: -765.23223756168807 1.11119e-01 8.50982e-04 ADIIS/DIIS
@DF-RKS iter 27: -765.34271762332412 -1.10480e-01 1.84749e-04 ADIIS/DIIS
@DF-RKS iter 28: -765.34679752385352 -4.07990e-03 9.43358e-05 DIIS
@DF-RKS iter 29: -765.34728079399588 -4.83270e-04 8.53275e-05 DIIS
@DF-RKS iter 30: -765.33550578310144 1.17750e-02 2.80432e-04 ADIIS/DIIS
@DF-RKS iter 31: -765.34778806015640 -1.22823e-02 5.26752e-05 DIIS
@DF-RKS iter 32: -765.34740462024388 3.83440e-04 7.17198e-05 DIIS
@DF-RKS iter 33: -765.34204644243562 5.35818e-03 1.97475e-04 ADIIS/DIIS
@DF-RKS iter 34: -765.34508748533517 -3.04104e-03 1.42631e-04 ADIIS/DIIS
@DF-RKS iter 35: -765.34087132324987 4.21616e-03 2.15236e-04 ADIIS/DIIS
@DF-RKS iter 36: -765.18449137240486 1.56380e-01 9.53168e-04 ADIIS/DIIS
@DF-RKS iter 37: -765.20318628810730 -1.86949e-02 9.33629e-04 ADIIS/DIIS
@DF-RKS iter 38: -765.32407822281118 -1.20892e-01 3.57005e-04 ADIIS/DIIS
@DF-RKS iter 39: -765.32945666430828 -5.37844e-03 3.53722e-04 ADIIS/DIIS
@DF-RKS iter 40: -765.29512931398881 3.43274e-02 5.89033e-04 ADIIS/DIIS
@DF-RKS iter 41: -765.34653005217660 -5.14007e-02 1.05665e-04 ADIIS/DIIS
@DF-RKS iter 42: -765.34466491413536 1.86514e-03 1.54580e-04 ADIIS/DIIS
@DF-RKS iter 43: -765.34652714816002 -1.86223e-03 1.05636e-04 ADIIS/DIIS
@DF-RKS iter 44: -765.34782275215764 -1.29560e-03 5.01828e-05 DIIS
@DF-RKS iter 45: -765.34692659422967 8.96158e-04 9.21554e-05 DIIS
@DF-RKS iter 46: -765.34781639993219 -8.89806e-04 5.09981e-05 DIIS
@DF-RKS iter 47: -765.34727774160433 5.38658e-04 7.86549e-05 DIIS
@DF-RKS iter 48: -765.32315591888187 2.41218e-02 4.08881e-04 ADIIS/DIIS
@DF-RKS iter 49: -765.25261237299458 7.05435e-02 7.18704e-04 ADIIS/DIIS
@DF-RKS iter 50: -765.34574053906954 -9.31282e-02 1.26614e-04 ADIIS/DIIS
@DF-RKS iter 51: -765.34815636226585 -2.41582e-03 1.78282e-05 DIIS
@DF-RKS iter 52: -765.34394028064492 4.21608e-03 1.69184e-04 ADIIS/DIIS
@DF-RKS iter 53: -765.34808693211289 -4.14665e-03 2.82888e-05 DIIS
@DF-RKS iter 54: -765.34700345971225 1.08347e-03 8.87645e-05 DIIS
@DF-RKS iter 55: -765.32500454836384 2.19989e-02 3.92686e-04 ADIIS/DIIS
@DF-RKS iter 56: -765.34649866122072 -2.14941e-02 1.05469e-04 ADIIS/DIIS
@DF-RKS iter 57: -765.33939445967428 7.10420e-03 2.33800e-04 ADIIS/DIIS
@DF-RKS iter 58: -765.34812886343786 -8.73440e-03 2.30007e-05 DIIS
@DF-RKS iter 59: -765.11846640350996 2.29662e-01 1.11836e-03 ADIIS/DIIS
@DF-RKS iter 60: -765.19709138524081 -7.86250e-02 9.51284e-04 ADIIS/DIIS
@DF-RKS iter 61: -765.34755445348094 -1.50463e-01 6.53463e-05 DIIS
@DF-RKS iter 62: -765.34607442190975 1.48003e-03 1.17547e-04 ADIIS/DIIS
@DF-RKS iter 63: -765.34778721883060 -1.71280e-03 5.23797e-05 DIIS
@DF-RKS iter 64: -765.34474946488126 3.03775e-03 1.48979e-04 ADIIS/DIIS
@DF-RKS iter 65: -765.34763291054719 -2.88345e-03 6.12550e-05 DIIS
@DF-RKS iter 66: -765.30601612206453 4.16168e-02 4.49845e-04 ADIIS/DIIS
@DF-RKS iter 67: -765.34753856128611 -4.15224e-02 6.63841e-05 DIIS
@DF-RKS iter 68: -765.34779156824379 -2.53007e-04 5.25924e-05 DIIS
@DF-RKS iter 69: -765.34762826559063 1.63303e-04 6.16275e-05 DIIS
@DF-RKS iter 70: -765.32951234943005 1.81159e-02 3.21533e-04 ADIIS/DIIS
@DF-RKS iter 71: -765.11693413527530 2.12578e-01 1.12124e-03 ADIIS/DIIS
@DF-RKS iter 72: -765.24644584337693 -1.29512e-01 7.41234e-04 ADIIS/DIIS
@DF-RKS iter 73: -765.15293316269810 9.35127e-02 1.03417e-03 ADIIS/DIIS
@DF-RKS iter 74: -765.11877871061029 3.41545e-02 1.11712e-03 ADIIS/DIIS
@DF-RKS iter 75: -765.31936077948058 -2.00582e-01 4.37905e-04 ADIIS/DIIS
@DF-RKS iter 76: -765.33691230627107 -1.75515e-02 2.62769e-04 ADIIS/DIIS
@DF-RKS iter 77: -765.33535873033065 1.55358e-03 2.78178e-04 ADIIS/DIIS
@DF-RKS iter 78: -765.34031394368526 -4.95521e-03 2.22042e-04 ADIIS/DIIS
@DF-RKS iter 79: -765.32301468417995 1.72993e-02 3.51924e-04 ADIIS/DIIS
@DF-RKS iter 80: -765.11938291127785 2.03632e-01 1.11376e-03 ADIIS/DIIS
@DF-RKS iter 81: -765.33620645290694 -2.16824e-01 2.71217e-04 ADIIS/DIIS
@DF-RKS iter 82: -765.33253683866451 3.66961e-03 3.03200e-04 ADIIS/DIIS
@DF-RKS iter 83: -765.33508111232015 -2.54427e-03 2.81470e-04 ADIIS/DIIS
@DF-RKS iter 84: -765.24552283953506 8.95583e-02 7.46059e-04 ADIIS/DIIS
@DF-RKS iter 85: -765.33745231248099 -9.19295e-02 2.57987e-04 ADIIS/DIIS
@DF-RKS iter 86: -765.34681945951229 -9.36715e-03 9.43024e-05 DIIS
@DF-RKS iter 87: -765.33964464280325 7.17482e-03 2.57631e-04 ADIIS/DIIS
@DF-RKS iter 88: -765.33409710719354 5.54754e-03 3.06237e-04 ADIIS/DIIS
@DF-RKS iter 89: -765.33887981067824 -4.78270e-03 2.43100e-04 ADIIS/DIIS
@DF-RKS iter 90: -765.34200038300128 -3.12057e-03 1.99637e-04 ADIIS/DIIS
@DF-RKS iter 91: -765.33395762404530 8.04276e-03 3.01666e-04 ADIIS/DIIS
@DF-RKS iter 92: -765.33477908321674 -8.21459e-04 2.93116e-04 ADIIS/DIIS
@DF-RKS iter 93: -765.33778184665425 -3.00276e-03 2.60337e-04 ADIIS/DIIS
@DF-RKS iter 94: -765.33142918218812 6.35266e-03 3.22133e-04 ADIIS/DIIS
@DF-RKS iter 95: -765.33011957252666 1.30961e-03 3.27594e-04 ADIIS/DIIS
@DF-RKS iter 96: -765.34384803083140 -1.37285e-02 1.72500e-04 ADIIS/DIIS
@DF-RKS iter 97: -765.34767315108354 -3.82512e-03 5.79406e-05 DIIS
@DF-RKS iter 98: -765.33783038654155 9.84276e-03 2.57922e-04 ADIIS/DIIS
@DF-RKS iter 99: -765.22576134736357 1.12069e-01 8.67550e-04 ADIIS/DIIS
@DF-RKS iter 100: -765.34303742983570 -1.17276e-01 1.86110e-04 ADIIS/DIIS
@DF-RKS iter 101: -765.34186883937468 1.16859e-03 2.04184e-04 ADIIS/DIIS
@DF-RKS iter 102: -765.34393813772328 -2.06930e-03 1.69805e-04 ADIIS/DIIS
@DF-RKS iter 103: -765.34312128027386 8.16857e-04 1.83115e-04 ADIIS/DIIS
@DF-RKS iter 104: -765.34302944423030 9.18360e-05 1.84363e-04 ADIIS/DIIS
@DF-RKS iter 105: -765.34045042278990 2.57902e-03 2.23030e-04 ADIIS/DIIS
@DF-RKS iter 106: -765.33196920451257 8.48122e-03 3.10293e-04 ADIIS/DIIS
@DF-RKS iter 107: -765.34799526799293 -1.60261e-02 3.59203e-05 DIIS
@DF-RKS iter 108: -765.34813908900264 -1.43821e-04 2.09548e-05 DIIS
@DF-RKS iter 109: -765.34197023812942 6.16885e-03 2.04137e-04 ADIIS/DIIS
@DF-RKS iter 110: -765.34079508425373 1.17515e-03 2.22653e-04 ADIIS/DIIS
@DF-RKS iter 111: -765.34003239656943 7.62688e-04 2.33829e-04 ADIIS/DIIS
@DF-RKS iter 112: -765.34702259900689 -6.99020e-03 8.77708e-05 DIIS
@DF-RKS iter 113: -765.33968796447664 7.33463e-03 2.30377e-04 ADIIS/DIIS
@DF-RKS iter 114: -765.34637850565912 -6.69054e-03 1.08846e-04 ADIIS/DIIS
@DF-RKS iter 115: -765.33617149335453 1.02070e-02 2.70157e-04 ADIIS/DIIS
@DF-RKS iter 116: -765.33244255813497 3.72894e-03 3.02765e-04 ADIIS/DIIS
@DF-RKS iter 117: -765.34441556649654 -1.19730e-02 1.56326e-04 ADIIS/DIIS
@DF-RKS iter 118: -765.34608328787590 -1.66772e-03 1.17862e-04 ADIIS/DIIS
@DF-RKS iter 119: -765.34221675162405 3.86654e-03 1.95430e-04 ADIIS/DIIS
@DF-RKS iter 120: -765.34271815702573 -5.01405e-04 1.87761e-04 ADIIS/DIIS
@DF-RKS iter 121: -765.34113746778746 1.58069e-03 2.12182e-04 ADIIS/DIIS
@DF-RKS iter 122: -765.16646061455731 1.74677e-01 1.02614e-03 ADIIS/DIIS
@DF-RKS iter 123: -765.34501148194965 -1.78551e-01 1.43451e-04 ADIIS/DIIS
@DF-RKS iter 124: -765.12105091203068 2.23961e-01 1.11785e-03 ADIIS/DIIS
@DF-RKS iter 125: -765.33124572223619 -2.10195e-01 3.25840e-04 ADIIS/DIIS
@DF-RKS iter 126: -765.34757224328132 -1.63265e-02 6.48195e-05 DIIS
@DF-RKS iter 127: -765.22704026921588 1.20532e-01 8.16445e-04 ADIIS/DIIS
@DF-RKS iter 128: -765.32053881489117 -9.34985e-02 3.65648e-04 ADIIS/DIIS
@DF-RKS iter 129: -765.29751998906920 2.30188e-02 4.99825e-04 ADIIS/DIIS
@DF-RKS iter 130: -765.34413208448200 -4.66121e-02 1.61802e-04 ADIIS/DIIS
@DF-RKS iter 131: -765.16254347152085 1.81589e-01 1.03403e-03 ADIIS/DIIS
@DF-RKS iter 132: -765.34416518632190 -1.81622e-01 1.61566e-04 ADIIS/DIIS
@DF-RKS iter 133: -765.33877532154725 5.38986e-03 2.41653e-04 ADIIS/DIIS
@DF-RKS iter 134: -765.33013855819786 8.63676e-03 3.21891e-04 ADIIS/DIIS
@DF-RKS iter 135: -765.32465360535866 5.48495e-03 3.38943e-04 ADIIS/DIIS
@DF-RKS iter 136: -765.33347987995842 -8.82627e-03 2.95641e-04 ADIIS/DIIS
@DF-RKS iter 137: -765.32217916338232 1.13007e-02 4.18662e-04 ADIIS/DIIS
@DF-RKS iter 138: -765.34775843065268 -2.55793e-02 5.61996e-05 DIIS
@DF-RKS iter 139: -765.33027677586142 1.74817e-02 3.19374e-04 ADIIS/DIIS
@DF-RKS iter 140: -765.34289261405081 -1.26158e-02 1.83725e-04 ADIIS/DIIS
@DF-RKS iter 141: -765.34673239918823 -3.83979e-03 9.80211e-05 DIIS
@DF-RKS iter 142: -765.34037149321273 6.36091e-03 2.23501e-04 ADIIS/DIIS
@DF-RKS iter 143: -765.34622834798404 -5.85685e-03 1.13175e-04 ADIIS/DIIS
@DF-RKS iter 144: -765.34387624294561 2.35211e-03 1.66961e-04 ADIIS/DIIS
@DF-RKS iter 145: -765.34370680122879 1.69442e-04 1.69909e-04 ADIIS/DIIS
@DF-RKS iter 146: -765.34350512838444 2.01673e-04 1.73432e-04 ADIIS/DIIS
@DF-RKS iter 147: -765.33486214276218 8.64299e-03 2.82339e-04 ADIIS/DIIS
@DF-RKS iter 148: -765.33879372663023 -3.93158e-03 2.41664e-04 ADIIS/DIIS
@DF-RKS iter 149: -765.12586909859169 2.12925e-01 1.11128e-03 ADIIS/DIIS
@DF-RKS iter 150: -765.34439393811704 -2.18525e-01 1.56742e-04 ADIIS/DIIS
@DF-RKS iter 151: -765.34752876925938 -3.13483e-03 6.77191e-05 DIIS
@DF-RKS iter 152: -765.34709306376203 4.35705e-04 8.38412e-05 DIIS
@DF-RKS iter 153: -765.34803223073754 -9.39167e-04 3.28313e-05 DIIS
@DF-RKS iter 154: -765.34803324258291 -1.01185e-06 3.36899e-05 DIIS
@DF-RKS iter 155: -765.34754953463528 4.83708e-04 6.57034e-05 DIIS
@DF-RKS iter 156: -765.34267194120036 4.87759e-03 1.87249e-04 ADIIS/DIIS
@DF-RKS iter 157: -765.33557793048806 7.09401e-03 2.75410e-04 ADIIS/DIIS
@DF-RKS iter 158: -765.32818174861382 7.39618e-03 3.28814e-04 ADIIS/DIIS
@DF-RKS iter 159: -765.33808177539822 -9.90003e-03 2.49210e-04 ADIIS/DIIS
@DF-RKS iter 160: -765.33327446148974 4.80731e-03 2.96140e-04 ADIIS/DIIS
@DF-RKS iter 161: -765.28249361931933 5.07808e-02 5.80277e-04 ADIIS/DIIS
@DF-RKS iter 162: -765.28244837384977 4.52455e-05 5.80991e-04 ADIIS/DIIS
@DF-RKS iter 163: -765.30272748330174 -2.02791e-02 4.71530e-04 ADIIS/DIIS
@DF-RKS iter 164: -765.32615042192083 -2.34229e-02 3.45555e-04 ADIIS/DIIS
@DF-RKS iter 165: -765.29184687555505 3.43035e-02 5.30434e-04 ADIIS/DIIS
@DF-RKS iter 166: -765.32127024001056 -2.94234e-02 4.25386e-04 ADIIS/DIIS
@DF-RKS iter 167: -765.34344671514816 -2.21765e-02 1.77702e-04 ADIIS/DIIS
@DF-RKS iter 168: -765.30545558010181 3.79911e-02 5.31084e-04 ADIIS/DIIS
@DF-RKS iter 169: -765.32606057714543 -2.06050e-02 3.85222e-04 ADIIS/DIIS
@DF-RKS iter 170: -765.33712983684688 -1.10693e-02 2.73766e-04 ADIIS/DIIS
@DF-RKS iter 171: -765.34793131408264 -1.08015e-02 4.27383e-05 DIIS
@DF-RKS iter 172: -765.34543010959976 2.50120e-03 1.34134e-04 ADIIS/DIIS
@DF-RKS iter 173: -765.34797782260648 -2.54771e-03 3.88967e-05 DIIS
@DF-RKS iter 174: -765.34631924670975 1.65858e-03 1.10818e-04 ADIIS/DIIS
@DF-RKS iter 175: -765.33822884080951 8.09041e-03 2.59572e-04 ADIIS/DIIS
@DF-RKS iter 176: -765.34706480127602 -8.83596e-03 8.59258e-05 DIIS
@DF-RKS iter 177: -765.13646593387568 2.10599e-01 1.08930e-03 ADIIS/DIIS
@DF-RKS iter 178: -765.34691003868636 -2.10444e-01 9.27133e-05 DIIS
@DF-RKS iter 179: -765.34735401008948 -4.43971e-04 7.52092e-05 DIIS
@DF-RKS iter 180: -765.34782891656630 -4.74906e-04 4.96824e-05 DIIS
@DF-RKS iter 181: -765.34762474037313 2.04176e-04 6.21656e-05 DIIS
@DF-RKS iter 182: -765.34800824860463 -3.83508e-04 3.61310e-05 DIIS
@DF-RKS iter 183: -765.34556622315449 2.44203e-03 1.30424e-04 ADIIS/DIIS
@DF-RKS iter 184: -765.34807146689843 -2.50524e-03 2.99327e-05 DIIS
@DF-RKS iter 185: -765.34334166008637 4.72981e-03 1.75690e-04 ADIIS/DIIS
@DF-RKS iter 186: -765.34030643066751 3.03523e-03 2.21683e-04 ADIIS/DIIS
@DF-RKS iter 187: -765.34701846227040 -6.71203e-03 8.88609e-05 DIIS
@DF-RKS iter 188: -765.34299420307457 4.02426e-03 1.86596e-04 ADIIS/DIIS
@DF-RKS iter 189: -765.22657512229046 1.16419e-01 8.66424e-04 ADIIS/DIIS
@DF-RKS iter 190: -765.34319696562250 -1.16622e-01 1.83146e-04 ADIIS/DIIS
@DF-RKS iter 191: -765.34688462556801 -3.68766e-03 9.37704e-05 DIIS
@DF-RKS iter 192: -765.34745145436727 -5.66829e-04 7.08195e-05 DIIS
@DF-RKS iter 193: -765.34818082087440 -7.29367e-04 1.32465e-05 DIIS
@DF-RKS iter 194: -765.34820521547397 -2.43946e-05 3.92978e-06 DIIS
@DF-RKS iter 195: -765.34801800793844 1.87208e-04 3.54090e-05 DIIS
@DF-RKS iter 196: -765.34802417662218 -6.16868e-06 3.48144e-05 DIIS
@DF-RKS iter 197: -765.28887260587680 5.91516e-02 5.47315e-04 ADIIS/DIIS
@DF-RKS iter 198: -765.34281804576699 -5.39454e-02 1.84917e-04 ADIIS/DIIS
@DF-RKS iter 199: -765.34810910953979 -5.29106e-03 2.55023e-05 DIIS
@DF-RKS iter 200: -765.34641320531739 1.69590e-03 1.09240e-04 ADIIS/DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{143175693}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Friday, 20 December 2024 12:50PM
Process ID: 115
Host: openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-cs2n8
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 20.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 6, 2.0], [1, 2, 1.0], [2, 3, 2.0], [2, 47, 1.0], [3, 4, 1.0],
[3, 46, 1.0], [4, 26, 1.0], [4, 5, 2.0], [5, 6, 1.0], [5, 8, 1.0], [6, 7, 1.0],
[8, 9, 2.0], [8, 45, 1.0], [9, 25, 1.0], [9, 10, 1.0], [10, 15, 2.0], [10, 11, 1.0],
[11, 12, 2.0], [11, 44, 1.0], [12, 13, 1.0], [12, 43, 1.0], [13, 14, 2.0], [13, 33, 1.0],
[14, 15, 1.0], [14, 32, 1.0], [15, 16, 1.0], [16, 25, 1.0], [16, 17, 2.0], [17, 18, 1.0],
[17, 31, 1.0], [18, 23, 2.0], [18, 19, 1.0], [19, 20, 2.0], [19, 30, 1.0], [20, 21, 1.0],
[20, 29, 1.0], [21, 22, 2.0], [21, 28, 1.0], [22, 23, 1.0], [22, 27, 1.0], [23, 24, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [33, 34, 1.0], [33, 35, 1.0], [33, 36, 1.0], [36, 37, 1.0],
[36, 38, 1.0], [36, 39, 1.0], [39, 40, 2.0], [39, 41, 1.0], [41, 42, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][c:2]1[c:3]([c:4]([c:5]2[c:6]([c:7]1[H:8])[C:9](=[N+:10]3[c:11]4[c:12]([c:13]([c:14]([c:15]([c:16]4[N+:17]5=[C:18]([c:19]6[c:20]([c:21]([c:22]([c:23]([c:24]6[O:25][Fe:26]35[O:27]2)[H:28])[H:29])[H:30])[H:31])[H:32])[H:33])[C:34]([H:35])([H:36])[C:37]([H:38])([H:39])[C:40](=[O:41])[O:42][H:43])[H:44])[H:45])[H:46])[H:47])[H:48]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-9.463172864566468, -9.139408741515922, 1.233101169278766, -8.550434080373854,
-7.306439728111504, 1.3388685570894314, -9.814723076563382, -5.259185014251788,
2.406500540042156, -8.719214478246931, -2.883153604262445, 2.587842920300103,
-6.279412264627388, -2.562270403271018, 1.6648682126435583, -4.96308155217654,
-4.577315735647108, 0.5638928597138925, -6.1139844386311, -6.975310173525756,
0.41110536321124896, -5.201572032925187, -8.630730135883974, -0.40648277973594465,
-2.664607636317813, -4.235456551152314, -0.8313164459200263, -1.6369761128831573,
-1.9850098601053958, -1.2958881379286986, 0.872423457850604, -1.7454126907562544,
-2.08285502824324, 2.3515606765272876, -3.4467341573905177, -3.421276811646283,
4.880437410797395, -2.9199101122147906, -3.780902573730273, 6.0149928636512024,
-0.7018497864343898, -2.823951029769772, 4.497750656130361, 0.999527609701673,
-1.4862977826893629, 1.8373454557489155, 0.4421934704045355, -1.1178502382909246,
0.5854039950644703, 2.420634409575355, 0.011387792904099641, 0.24917293348159442,
4.356196360764343, 1.4379965986409433, -1.7929290444654085, 6.169634952197734,
1.4523495472995258, -1.6702700235433199, 8.08077630728441, 3.3284904125237187,
-3.5165662549703627, 9.911164202451527, 3.480870490682037, -5.521295148690054,
9.912425641547916, 1.79996315657218, -5.730661752436247, 8.089300645133605,
-0.07018184284796575, -3.858869926539678, 6.210224629110624, -0.24325467782211016,
-3.750737037808361, 4.243152081609941, -2.0278170413866765, -2.970570764712389,
1.1893210150971845, -0.38103736603466076, -5.157737502973449, -0.2685642648601044,
1.9001609447300942, -7.227280842662234, 7.932603885458652, -1.4913501054250577,
-7.077427066657095, 11.236249042050568, 1.723064039394641, -3.4488574512662287,
11.403613274927833, 4.92509335466897, -0.15364479857738186, 8.196431876971303,
4.703961453260122, 1.9201145302737752, 4.463552981338046, 2.7250624276077984,
5.700754393196352, 2.6122141602967526, -0.8950034167272019, 8.808607889984845,
-0.3785817106238801, -3.321442344084003, 9.158954448672654, 1.6477548509049615,
-3.712498910892573, 9.335578298065535, -1.4720766224573132, -4.990738950437771,
10.35723615328583, -1.2832088467287417, -1.0772953696004695, 12.376311586237401,
-1.0361000900863464, -1.593533201411878, 10.10681151594504, -0.06770430510763616,
0.6127581885630229, 10.050496194062312, -3.9527669660612785, -0.35345393105836936,
8.813616929995135, -5.822406635066867, -1.0683024963315724, 11.606345198562648,
-4.368092451653933, 1.67217131012066, 11.774465788275323, -6.048019340737215,
2.444592464298856, 5.890291752170584, -4.332935371819674, -4.867100528191385,
1.4626784765977634, -5.1602302573413645, -4.158684955167702, -1.818501845455454,
-6.009418318540972, -1.4897549758990551, -9.83106221583663, -1.3850785986305227,
3.453957670526814, -11.717760390670657, -5.563600902587999, 3.1102114972005452],
'id': 127962354,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][c:2]1[c:3]([c:4]([c:5]2[c:6]([c:7]1[H:8])[C:9](=[N+:10]3[c:11]4[c:12]([c:13]([c:14]([c:15]([c:16]4[N+:17]5=[C:18]([c:19]6[c:20]([c:21]([c:22]([c:23]([c:24]6[O:25][Fe:26]35[O:27]2)[H:28])[H:29])[H:30])[H:31])[H:32])[H:33])[C:34]([H:35])([H:36])[C:37]([H:38])([H:39])[C:40](=[O:41])[O:42][H:43])[H:44])[H:45])[H:46])[H:47])[H:48]',
'molecular_formula': 'C23FeH18N2O4',
'molecule_hash': 'f0651227aaa9e63d3c9273c6a5b9cd7787d24e98'},
'molecular_charge': 2.0,
'molecular_multiplicity': 1,
'name': 'C23FeH18N2O4',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C',
'C', 'C', 'C', 'C', 'C', 'O', 'Fe', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'C',
'H', 'H', 'C', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpm2_6f6fz_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-bw-393-c4m20d20-6d94b7d7f5-cs2n8
*** at Fri Dec 20 12:51:00 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 8, 28-33, 35-36, 38-39, 43-48 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2-7, 9, 11-16, 18-24, 34, 37, 40 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 10, 17 entry N line 156 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 25, 27, 41-42 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 26 entry FE line 978 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 20480 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -9.463172864566 -9.139408741516 1.233101169279 1.007825032230
C -8.550434080374 -7.306439728112 1.338868557089 12.000000000000
C -9.814723076563 -5.259185014252 2.406500540042 12.000000000000
C -8.719214478247 -2.883153604262 2.587842920300 12.000000000000
C -6.279412264627 -2.562270403271 1.664868212644 12.000000000000
C -4.963081552177 -4.577315735647 0.563892859714 12.000000000000
C -6.113984438631 -6.975310173526 0.411105363211 12.000000000000
H -5.201572032925 -8.630730135884 -0.406482779736 1.007825032230
C -2.664607636318 -4.235456551152 -0.831316445920 12.000000000000
N -1.636976112883 -1.985009860105 -1.295888137929 14.003074004430
C 0.872423457851 -1.745412690756 -2.082855028243 12.000000000000
C 2.351560676527 -3.446734157391 -3.421276811646 12.000000000000
C 4.880437410797 -2.919910112215 -3.780902573730 12.000000000000
C 6.014992863651 -0.701849786434 -2.823951029770 12.000000000000
C 4.497750656130 0.999527609702 -1.486297782689 12.000000000000
C 1.837345455749 0.442193470405 -1.117850238291 12.000000000000
N 0.585403995064 2.420634409575 0.011387792904 14.003074004430
C 0.249172933482 4.356196360764 1.437996598641 12.000000000000
C -1.792929044465 6.169634952198 1.452349547300 12.000000000000
C -1.670270023543 8.080776307284 3.328490412524 12.000000000000
C -3.516566254970 9.911164202452 3.480870490682 12.000000000000
C -5.521295148690 9.912425641548 1.799963156572 12.000000000000
C -5.730661752436 8.089300645134 -0.070181842848 12.000000000000
C -3.858869926540 6.210224629111 -0.243254677822 12.000000000000
O -3.750737037808 4.243152081610 -2.027817041387 15.994914619570
FE -2.970570764712 1.189321015097 -0.381037366035 55.934936330000
O -5.157737502973 -0.268564264860 1.900160944730 15.994914619570
H -7.227280842662 7.932603885459 -1.491350105425 1.007825032230
H -7.077427066657 11.236249042051 1.723064039395 1.007825032230
H -3.448857451266 11.403613274928 4.925093354669 1.007825032230
H -0.153644798577 8.196431876971 4.703961453260 1.007825032230
H 1.920114530274 4.463552981338 2.725062427608 1.007825032230
H 5.700754393196 2.612214160297 -0.895003416727 1.007825032230
C 8.808607889985 -0.378581710624 -3.321442344084 12.000000000000
H 9.158954448673 1.647754850905 -3.712498910893 1.007825032230
H 9.335578298066 -1.472076622457 -4.990738950438 1.007825032230
C 10.357236153286 -1.283208846729 -1.077295369600 12.000000000000
H 12.376311586237 -1.036100090086 -1.593533201412 1.007825032230
H 10.106811515945 -0.067704305108 0.612758188563 1.007825032230
C 10.050496194062 -3.952766966061 -0.353453931058 12.000000000000
O 8.813616929995 -5.822406635067 -1.068302496332 15.994914619570
O 11.606345198563 -4.368092451654 1.672171310121 15.994914619570
H 11.774465788275 -6.048019340737 2.444592464299 1.007825032230
H 5.890291752171 -4.332935371820 -4.867100528191 1.007825032230
H 1.462678476598 -5.160230257341 -4.158684955168 1.007825032230
H -1.818501845455 -6.009418318541 -1.489754975899 1.007825032230
H -9.831062215837 -1.385078598631 3.453957670527 1.007825032230
H -11.717760390671 -5.563600902588 3.110211497201 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00590 B = 0.00332 C = 0.00232 [cm^-1]
Rotational constants: A = 177.02047 B = 99.59201 C = 69.63013 [MHz]
Nuclear repulsion = 3258.366521128843488
Charge = 2
Multiplicity = 1
Electrons = 226
Nalpha = 113
Nbeta = 113
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 406
Number of basis functions: 1052
Number of Cartesian functions: 1204
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 986568
Total Blocks = 6905
Max Points = 256
Max Functions = 664
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 8, 28-33, 35-36, 38-39, 43-48 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2-7, 9, 11-16, 18-24, 34, 37, 40 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 10, 17 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 25, 27, 41-42 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 26 entry FE line 1978 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 13.934 GiB; user supplied 13.934 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 14268
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 40.9047
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 891
Number of basis functions: 2775
Number of Cartesian functions: 3342
Spherical Harmonics?: true
Max angular momentum: 6
Cached 10.0% of DFT collocation blocks in 0.998 [GiB].
Minimum eigenvalue in the overlap matrix is 5.9056814169E-06.
Reciprocal condition number of the overlap matrix is 5.6131954812E-07.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 1052 1052
-------------------------
Total 1052 1052
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2561.34100876138291 -2.56134e+03 0.00000e+00
@DF-RKS iter 1: -2550.27062144813317 1.10704e+01 5.63157e-03 ADIIS/DIIS
@DF-RKS iter 2: -2317.19528697874603 2.33075e+02 1.27789e-02 ADIIS/DIIS
@DF-RKS iter 3: -2375.48474092437937 -5.82895e+01 1.05562e-02 ADIIS/DIIS
@DF-RKS iter 4: -2013.47658041423801 3.62008e+02 2.12676e-02 ADIIS/DIIS
@DF-RKS iter 5: -2394.31490941438778 -3.80838e+02 1.23985e-02 ADIIS/DIIS
@DF-RKS iter 6: -2517.12438923694117 -1.22809e+02 7.04600e-03 ADIIS/DIIS
@DF-RKS iter 7: -2552.93474235062877 -3.58104e+01 3.47356e-03 ADIIS/DIIS
@DF-RKS iter 8: -2537.53526274649357 1.53995e+01 5.40478e-03 ADIIS/DIIS
@DF-RKS iter 9: -2550.50106368276693 -1.29658e+01 4.80932e-03 ADIIS/DIIS
@DF-RKS iter 10: -2555.27792916214548 -4.77687e+00 4.16171e-03 ADIIS/DIIS
@DF-RKS iter 11: -2555.93055684136016 -6.52628e-01 4.09334e-03 ADIIS/DIIS
@DF-RKS iter 12: -2555.39696162386599 5.33595e-01 3.86840e-03 ADIIS/DIIS
@DF-RKS iter 13: -2556.26950681320841 -8.72545e-01 3.86910e-03 ADIIS/DIIS
@DF-RKS iter 14: -2466.28371329624315 8.99858e+01 8.45521e-03 ADIIS/DIIS
@DF-RKS iter 15: -2543.89898038590627 -7.76153e+01 4.87634e-03 ADIIS/DIIS
@DF-RKS iter 16: -2550.48163101579894 -6.58265e+00 4.50441e-03 ADIIS/DIIS
@DF-RKS iter 17: -2555.35716862332674 -4.87554e+00 3.74015e-03 ADIIS/DIIS
@DF-RKS iter 18: -2527.35144609857070 2.80057e+01 5.81648e-03 ADIIS/DIIS
@DF-RKS iter 19: -2446.29749959061655 8.10539e+01 1.20387e-02 ADIIS/DIIS
@DF-RKS iter 20: -2530.63097946194694 -8.43335e+01 6.10156e-03 ADIIS/DIIS
@DF-RKS iter 21: -2533.46211206576436 -2.83113e+00 5.59225e-03 ADIIS/DIIS
@DF-RKS iter 22: -2557.69793900094419 -2.42358e+01 3.23834e-03 ADIIS/DIIS
@DF-RKS iter 23: -2517.75560231420513 3.99423e+01 5.94979e-03 ADIIS/DIIS
@DF-RKS iter 24: -2559.65909702795034 -4.19035e+01 1.49280e-03 ADIIS/DIIS
@DF-RKS iter 25: -2558.44962476358887 1.20947e+00 2.98959e-03 ADIIS/DIIS
@DF-RKS iter 26: -2560.38066043917524 -1.93104e+00 1.71607e-03 ADIIS/DIIS
@DF-RKS iter 27: -2560.68516057195529 -3.04500e-01 1.44721e-03 ADIIS/DIIS
@DF-RKS iter 28: -2560.01928300866439 6.65878e-01 1.57796e-03 ADIIS/DIIS
@DF-RKS iter 29: -2561.12058739829808 -1.10130e+00 8.93154e-04 ADIIS/DIIS
@DF-RKS iter 30: -2561.30570170327610 -1.85114e-01 6.65192e-04 ADIIS/DIIS
@DF-RKS iter 31: -2561.31358154796726 -7.87984e-03 7.02980e-04 ADIIS/DIIS
@DF-RKS iter 32: -2560.18753383340390 1.12605e+00 1.40158e-03 ADIIS/DIIS
@DF-RKS iter 33: -2561.48986996376016 -1.30234e+00 2.13869e-04 ADIIS/DIIS
@DF-RKS iter 34: -2560.11575596137800 1.37411e+00 1.35523e-03 ADIIS/DIIS
@DF-RKS iter 35: -2560.22664369600398 -1.10888e-01 1.29388e-03 ADIIS/DIIS
@DF-RKS iter 36: -2560.25647819748156 -2.98345e-02 1.26998e-03 ADIIS/DIIS
@DF-RKS iter 37: -2560.29141851749000 -3.49403e-02 1.27928e-03 ADIIS/DIIS
@DF-RKS iter 38: -2561.48980898823447 -1.19839e+00 1.66654e-04 ADIIS/DIIS
@DF-RKS iter 39: -2560.19761013982179 1.29220e+00 1.31345e-03 ADIIS/DIIS
@DF-RKS iter 40: -2560.20657515193670 -8.96501e-03 1.32365e-03 ADIIS/DIIS
@DF-RKS iter 41: -2560.24218254276730 -3.56074e-02 1.29873e-03 ADIIS/DIIS
@DF-RKS iter 42: -2560.27691396645969 -3.47314e-02 1.18202e-03 ADIIS/DIIS
@DF-RKS iter 43: -2560.30912725803273 -3.22133e-02 1.24375e-03 ADIIS/DIIS
@DF-RKS iter 44: -2561.44659098119564 -1.13746e+00 3.35851e-04 ADIIS/DIIS
@DF-RKS iter 45: -2560.29284732702990 1.15374e+00 1.24686e-03 ADIIS/DIIS
@DF-RKS iter 46: -2560.30446333216923 -1.16160e-02 1.23210e-03 ADIIS/DIIS
@DF-RKS iter 47: -2560.34192550346461 -3.74622e-02 1.22561e-03 ADIIS/DIIS
@DF-RKS iter 48: -2561.48966446852637 -1.14774e+00 2.35433e-04 ADIIS/DIIS
@DF-RKS iter 49: -2560.17647375956
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 67 | 6 | 165 | 1 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Saturday, 21 December 2024 03:16AM
Process ID: 37
Host: openff-qca-qm-jw-393-6945f77c74-thfnv
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 2, 1.0], [1, 3, 1.0], [3, 4, 1.0], [3, 7, 1.0], [3, 10, 1.0],
[3, 13, 1.0], [4, 5, 1.0], [4, 6, 1.0], [7, 8, 1.0], [7, 9, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [13, 14, 1.0], [13, 15, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][O:2]([H:3])[Ni+2:4]([O:5]([H:6])[H:7])([O:8]([H:9])[H:10])([O:11]([H:12])[H:13])[O:14]([H:15])[H:16]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [4.18759272, -0.89800802, -0.41138645, 4.15610194, 0.53473745, 0.46690587, 4.00784953,
0.83094636, 2.2294940599999995, 0.18046522999999998, -0.06497627, -0.04022591, -0.0966879,
-2.5394753599999995, -3.54815313, 0.0549761, -1.03795827, -4.48613552, -1.81929504,
-2.75255589, -3.05986222, -3.90606522, 1.3271742199999998, 1.04994785, -3.91886335,
0.0882521, -0.13314164, -3.13063033, 1.5395332099999999, 2.57715379, 0.80214324,
3.8233592299999994, -1.2248352599999999, 0.36560622, 4.46046131, 0.29326804, -0.00323037,
3.1874616399999995, -2.61222971, 0.22027267, -3.1540493799999996, 2.83633399, 0.10477071,
-1.86113097, 4.09633131, -1.20500613, -3.48377136, 1.9665349500000002],
'id': 127962219,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][O:2]([H:3])[Ni+2:4]([O:5]([H:6])[H:7])([O:8]([H:9])[H:10])([O:11]([H:12])[H:13])[O:14]([H:15])[H:16]',
'molecular_formula': 'H10NiO5',
'molecule_hash': 'ffb757df9c8cb60e58eb65e20a73ed2f9109610a'},
'molecular_charge': 2.0,
'molecular_multiplicity': 1,
'name': 'H10NiO5',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'O', 'H', 'Ni', 'O', 'H', 'H', 'O', 'H', 'H', 'O', 'H', 'H', 'O', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpi29gxxa8_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-jw-393-6945f77c74-thfnv
*** at Sat Dec 21 03:16:05 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 6-7, 9-10, 12-13, 15-16 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2, 5, 8, 11, 14 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4 entry NI line 1084 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 4.187592720000 -0.898008020000 -0.411386450000 1.007825032230
O 4.156101940000 0.534737450000 0.466905870000 15.994914619570
H 4.007849530000 0.830946360000 2.229494060000 1.007825032230
NI 0.180465230000 -0.064976270000 -0.040225910000 57.935342410000
O -0.096687900000 -2.539475360000 -3.548153130000 15.994914619570
H 0.054976100000 -1.037958270000 -4.486135520000 1.007825032230
H -1.819295040000 -2.752555890000 -3.059862220000 1.007825032230
O -3.906065220000 1.327174220000 1.049947850000 15.994914619570
H -3.918863350000 0.088252100000 -0.133141640000 1.007825032230
H -3.130630330000 1.539533210000 2.577153790000 1.007825032230
O 0.802143240000 3.823359230000 -1.224835260000 15.994914619570
H 0.365606220000 4.460461310000 0.293268040000 1.007825032230
H -0.003230370000 3.187461640000 -2.612229710000 1.007825032230
O 0.220272670000 -3.154049380000 2.836333990000 15.994914619570
H 0.104770710000 -1.861130970000 4.096331310000 1.007825032230
H -1.205006130000 -3.483771360000 1.966534950000 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.05911 B = 0.05816 C = 0.04990 [cm^-1]
Rotational constants: A = 1772.09916 B = 1743.56528 C = 1496.00326 [MHz]
Nuclear repulsion = 530.784165697537674
Charge = 2
Multiplicity = 1
Electrons = 76
Nalpha = 38
Nbeta = 38
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 110
Number of basis functions: 260
Number of Cartesian functions: 292
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 341332
Total Blocks = 2564
Max Points = 256
Max Functions = 236
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 6-7, 9-10, 12-13, 15-16 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2, 5, 8, 11, 14 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4 entry NI line 2230 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 0.402 GiB; user supplied 22.590 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 23132
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 10.0562
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 243
Number of basis functions: 829
Number of Cartesian functions: 1042
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 1.410 [GiB].
Minimum eigenvalue in the overlap matrix is 2.7973077817E-03.
Reciprocal condition number of the overlap matrix is 3.9095172449E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 260 260
-------------------------
Total 260 260
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -1888.68721102776044 -1.88869e+03 0.00000e+00
@DF-RKS iter 1: -1884.27598708016308 4.41122e+00 1.99722e-02 ADIIS/DIIS
@DF-RKS iter 2: -1834.38023942379164 4.98957e+01 4.60144e-02 ADIIS/DIIS
@DF-RKS iter 3: -1887.61818055624940 -5.32379e+01 1.45805e-02 ADIIS/DIIS
@DF-RKS iter 4: -1886.10694886953411 1.51123e+00 1.05029e-02 ADIIS/DIIS
@DF-RKS iter 5: -1889.30303373157790 -3.19608e+00 5.73473e-03 ADIIS/DIIS
@DF-RKS iter 6: -1889.45836724632227 -1.55334e-01 5.48839e-03 ADIIS/DIIS
@DF-RKS iter 7: -1889.85950550862981 -4.01138e-01 3.11187e-03 ADIIS/DIIS
@DF-RKS iter 8: -1889.97678197295295 -1.17276e-01 1.49770e-03 ADIIS/DIIS
@DF-RKS iter 9: -1889.97404397500918 2.73800e-03 2.13298e-03 ADIIS/DIIS
@DF-RKS iter 10: -1890.06795744520150 -9.39135e-02 7.41752e-04 ADIIS/DIIS
@DF-RKS iter 11: -1890.06569689298817 2.26055e-03 8.62557e-04 ADIIS/DIIS
@DF-RKS iter 12: -1889.95788437051851 1.07813e-01 1.50123e-03 ADIIS/DIIS
@DF-RKS iter 13: -1890.06761703592542 -1.09733e-01 5.37647e-04 ADIIS/DIIS
@DF-RKS iter 14: -1890.06334864027076 4.26840e-03 6.19511e-04 ADIIS/DIIS
@DF-RKS iter 15: -1890.07776067679629 -1.44120e-02 4.93954e-04 ADIIS/DIIS
@DF-RKS iter 16: -1890.07503976879707 2.72091e-03 4.27816e-04 ADIIS/DIIS
@DF-RKS iter 17: -1890.07301343990071 2.02633e-03 4.89343e-04 ADIIS/DIIS
@DF-RKS iter 18: -1889.95293491814891 1.20079e-01 1.51123e-03 ADIIS/DIIS
@DF-RKS iter 19: -1889.95408227096982 -1.14735e-03 1.50093e-03 ADIIS/DIIS
@DF-RKS iter 20: -1890.03989405226730 -8.58118e-02 7.81034e-04 ADIIS/DIIS
@DF-RKS iter 21: -1890.07832589113764 -3.84318e-02 4.29283e-04 ADIIS/DIIS
@DF-RKS iter 22: -1890.07971887889448 -1.39299e-03 4.00480e-04 ADIIS/DIIS
@DF-RKS iter 23: -1890.02919629058101 5.05226e-02 8.63865e-04 ADIIS/DIIS
@DF-RKS iter 24: -1890.08014556583862 -5.09493e-02 3.77910e-04 ADIIS/DIIS
@DF-RKS iter 25: -1890.07681221152711 3.33335e-03 4.18025e-04 ADIIS/DIIS
@DF-RKS iter 26: -1890.07993167457926 -3.11946e-03 3.52712e-04 ADIIS/DIIS
@DF-RKS iter 27: -1890.07931032223291 6.21352e-04 4.43278e-04 ADIIS/DIIS
@DF-RKS iter 28: -1890.07947266987276 -1.62348e-04 4.36436e-04 ADIIS/DIIS
@DF-RKS iter 29: -1889.99331172742268 8.61609e-02 1.18483e-03 ADIIS/DIIS
@DF-RKS iter 30: -1890.07898092023584 -8.56692e-02 4.13904e-04 ADIIS/DIIS
@DF-RKS iter 31: -1890.07914824293243 -1.67323e-04 4.34402e-04 ADIIS/DIIS
@DF-RKS iter 32: -1890.07855480770604 5.93435e-04 4.26544e-04 ADIIS/DIIS
@DF-RKS iter 33: -1890.07785612452790 6.98683e-04 4.37157e-04 ADIIS/DIIS
@DF-RKS iter 34: -1889.98235255631607 9.55036e-02 1.32610e-03 ADIIS/DIIS
@DF-RKS iter 35: -1890.05876162102413 -7.64091e-02 6.02322e-04 ADIIS/DIIS
@DF-RKS iter 36: -1890.07894389002718 -2.01823e-02 4.39759e-04 ADIIS/DIIS
@DF-RKS iter 37: -1890.06281186506590 1.61320e-02 5.57032e-04 ADIIS/DIIS
@DF-RKS iter 38: -1890.08013779428848 -1.73259e-02 3.44906e-04 ADIIS/DIIS
@DF-RKS iter 39: -1890.07865606699579 1.48173e-03 4.62415e-04 ADIIS/DIIS
@DF-RKS iter 40: -1889.99703501294198 8.16211e-02 1.18151e-03 ADIIS/DIIS
@DF-RKS iter 41: -1890.07858910625896 -8.15541e-02 3.94662e-04 ADIIS/DIIS
@DF-RKS iter 42: -1890.07699956957936 1.58954e-03 4.81970e-04 ADIIS/DIIS
@DF-RKS iter 43: -1890.06443706111850 1.25625e-02 5.47979e-04 ADIIS/DIIS
@DF-RKS iter 44: -1890.07738810927844 -1.29510e-02 4.69824e-04 ADIIS/DIIS
@DF-RKS iter 45: -1890.06725403951327 1.01341e-02 5.21620e-04 ADIIS/DIIS
@DF-RKS iter 46: -1890.05200545872094 1.52486e-02 6.69591e-04 ADIIS/DIIS
@DF-RKS iter 47: -1890.07665842936831 -2.46530e-02 4.56359e-04 ADIIS/DIIS
@DF-RKS iter 48: -1890.07566478825493 9.93641e-04 4.67109e-04 ADIIS/DIIS
@DF-RKS iter 49: -1890.08014323618477 -4.47845e-03 3.76041e-04 ADIIS/DIIS
@DF-RKS iter 50: -1890.07827449108322 1.86875e-03 4.42353e-04 ADIIS/DIIS
@DF-RKS iter 51: -1890.06945591653403 8.81857e-03 4.91181e-04 ADIIS/DIIS
@DF-RKS iter 52: -1889.99875334567423 7.07026e-02 1.16629e-03 ADIIS/DIIS
@DF-RKS iter 53: -1890.07628584811960 -7.75325e-02 4.75799e-04 ADIIS/DIIS
@DF-RKS iter 54: -1890.07838502798108 -2.09918e-03 4.68376e-04 ADIIS/DIIS
@DF-RKS iter 55: -1890.07615392832258 2.23110e-03 4.47435e-04 ADIIS/DIIS
@DF-RKS iter 56: -1890.07847070710886 -2.31678e-03 4.55150e-04 ADIIS/DIIS
@DF-RKS iter 57: -1890.00041721948037 7.80535e-02 1.15378e-03 ADIIS/DIIS
@DF-RKS iter 58: -1890.07809036238564 -7.76731e-02 4.87593e-04 ADIIS/DIIS
@DF-RKS iter 59: -1890.07783173603730 2.58626e-04 5.00877e-04 ADIIS/DIIS
@DF-RKS iter 60: -1890.07910103885297 -1.26930e-03 4.42356e-04 ADIIS/DIIS
@DF-RKS iter 61: -1890.07622947966820 2.87156e-03 4.87849e-04 ADIIS/DIIS
@DF-RKS iter 62: -1890.07655374920910 -3.24270e-04 5.00284e-04 ADIIS/DIIS
@DF-RKS iter 63: -1889.96945956801278 1.07094e-01 1.41612e-03 ADIIS/DIIS
@DF-RKS iter 64: -1890.05180309567390 -8.23435e-02 6.58659e-04 ADIIS/DIIS
@DF-RKS iter 65: -1890.07926706586818 -2.74640e-02 3.99305e-04 ADIIS/DIIS
@DF-RKS iter 66: -1890.07935199208214 -8.49262e-05 4.45304e-04 ADIIS/DIIS
@DF-RKS iter 67: -1890.07953768946413 -1.85697e-04 4.30041e-04 ADIIS/DIIS
@DF-RKS iter 68: -1890.07650552149039 3.03217e-03 4.59770e-04 ADIIS/DIIS
@DF-RKS iter 69: -1890.07885833923228 -2.35282e-03 3.94455e-04 ADIIS/DIIS
@DF-RKS iter 70: -1890.07951326556827 -6.54926e-04 4.15984e-04 ADIIS/DIIS
@DF-RKS iter 71: -1890.07919372442598 3.19541e-04 4.58169e-04 ADIIS/DIIS
@DF-RKS iter 72: -1890.07873769844059 4.56026e-04 4.77389e-04 ADIIS/DIIS
@DF-RKS iter 73: -1890.07890454340964 -1.66845e-04 4.60759e-04 ADIIS/DIIS
@DF-RKS iter 74: -1889.94783764204840 1.31067e-01 1.59502e-03 ADIIS/DIIS
@DF-RKS iter 75: -1889.95712678692985 -9.28914e-03 1.51974e-03 ADIIS/DIIS
@DF-RKS iter 76: -1889.95544227745222 1.68451e-03 1.50563e-03 ADIIS/DIIS
@DF-RKS iter 77: -1889.96159281315067 -6.15054e-03 1.44540e-03 ADIIS/DIIS
@DF-RKS iter 78: -1889.96517524608657 -3.58243e-03 1.40588e-03 ADIIS/DIIS
@DF-RKS iter 79: -1890.06798202127788 -1.02807e-01 5.48676e-04 ADIIS/DIIS
@DF-RKS iter 80: -1890.07590943249602 -7.92741e-03 4.45168e-04 ADIIS/DIIS
@DF-RKS iter 81: -1890.07573483180636 1.74601e-04 4.72562e-04 ADIIS/DIIS
@DF-RKS iter 82: -1890.07567145873873 6.33731e-05 5.93725e-04 ADIIS/DIIS
@DF-RKS iter 83: -1890.07536139523791 3.10064e-04 6.06912e-04 ADIIS/DIIS
@DF-RKS iter 84: -1890.07316672069828 2.19467e-03 6.92773e-04 ADIIS/DIIS
@DF-RKS iter 85: -1890.07150706551806 1.65966e-03 7.24255e-04 ADIIS/DIIS
@DF-RKS iter 86: -1890.07417298542828 -2.66592e-03 5.67828e-04 ADIIS/DIIS
@DF-RKS iter 87: -1890.07247639709863 1.69659e-03 5.40233e-04 ADIIS/DIIS
@DF-RKS iter 88: -1890.06991074242205 2.56565e-03 5.18864e-04 ADIIS/DIIS
@DF-RKS iter 89: -1889.97306428320326 9.68465e-02 1.42998e-03 ADIIS/DIIS
@DF-RKS iter 90: -1890.05151844424017 -7.84542e-02 7.07774e-04 ADIIS/DIIS
@DF-RKS iter 91: -1890.03957601358252 1.19424e-02 9.35076e-04 ADIIS/DIIS
@DF-RKS iter 92: -1889.95164286626346 8.79331e-02 1.56328e-03 ADIIS/DIIS
@DF-RKS iter 93: -1890.07954089223222 -1.27898e-01 4.16505e-04 ADIIS/DIIS
@DF-RKS iter 94: -1890.07676178126803 2.77911e-03 5.22434e-04 ADIIS/DIIS
@DF-RKS iter 95: -1890.07814613166693 -1.38435e-03 4.90855e-04 ADIIS/DIIS
@DF-RKS iter 96: -1890.07850641494406 -3.60283e-04 4.80048e-04 ADIIS/DIIS
@DF-RKS iter 97: -1890.07868735767988 -1.80943e-04 4.68114e-04 ADIIS/DIIS
@DF-RKS iter 98: -1890.07837039572678 3.16962e-04 4.85467e-04 ADIIS/DIIS
@DF-RKS iter 99: -1890.07775560693790 6.14789e-04 5.15825e-04 ADIIS/DIIS
@DF-RKS iter 100: -1890.07614796055759 1.60765e-03 5.68108e-04 ADIIS/DIIS
@DF-RKS iter 101: -1890.07278612997311 3.36183e-03 6.95987e-04 ADIIS/DIIS
@DF-RKS iter 102: -1890.02579517145341 4.69910e-02 8.92123e-04 ADIIS/DIIS
@DF-RKS iter 103: -1890.06894371005978 -4.31485e-02 5.56805e-04 ADIIS/DIIS
@DF-RKS iter 104: -1890.04696236935933 2.19813e-02 7.37954e-04 ADIIS/DIIS
@DF-RKS iter 105: -1890.07911143202045 -3.21491e-02 3.87083e-04 ADIIS/DIIS
@DF-RKS iter 106: -1890.07650391810512 2.60751e-03 5.40125e-04 ADIIS/DIIS
@DF-RKS iter 107: -1890.07845117885722 -1.94726e-03 4.38359e-04 ADIIS/DIIS
@DF-RKS iter 108: -1890.07433039061539 4.12079e-03 4.79870e-04 ADIIS/DIIS
@DF-RKS iter 109: -1889.95773104081945 1.16599e-01 1.46304e-03 ADIIS/DIIS
@DF-RKS iter 110: -1889.97397561442494 -1.62446e-02 1.34880e-03 ADIIS/DIIS
@DF-RKS iter 111: -1890.05259785624980 -7.86222e-02 6.56455e-04 ADIIS/DIIS
@DF-RKS iter 112: -1890.07144480337638 -1.88469e-02 4.98552e-04 ADIIS/DIIS
@DF-RKS iter 113: -1890.07683731668317 -5.39251e-03 4.17529e-04 ADIIS/DIIS
@DF-RKS iter 114: -1890.04495313867301 3.18842e-02 7.21501e-04 ADIIS/DIIS
@DF-RKS iter 115: -1890.07915587221714 -3.42027e-02 4.26092e-04 ADIIS/DIIS
@DF-RKS iter 116: -1890.07706113074710 2.09474e-03 3.93693e-04 ADIIS/DIIS
@DF-RKS iter 117: -1890.07871529166823 -1.65416e-03 3.66121e-04 ADIIS/DIIS
@DF-RKS iter 118: -1890.07629165316666 2.42364e-03 4.84431e-04 ADIIS/DIIS
@DF-RKS iter 119: -1890.07732008018479 -1.02843e-03 4.64810e-04 ADIIS/DIIS
@DF-RKS iter 120: -1890.07474827601436 2.57180e-03 4.97881e-04 ADIIS/DIIS
@DF-RKS iter 121: -1889.95009836444979 1.24650e-01 1.56557e-03 ADIIS/DIIS
@DF-RKS iter 122: -1889.95546160418212 -5.36324e-03 1.47182e-03 ADIIS/DIIS
@DF-RKS iter 123: -1889.95533596791802 1.25636e-04 1.47915e-03 ADIIS/DIIS
@DF-RKS iter 124: -1889.95279798555430 2.53798e-03 1.53300e-03 ADIIS/DIIS
@DF-RKS iter 125: -1890.07496250340046 -1.22165e-01 6.02476e-04 ADIIS/DIIS
@DF-RKS iter 126: -1889.96345776100247 1.11505e-01 1.46039e-03 ADIIS/DIIS
@DF-RKS iter 127: -1890.06855193430260 -1.05094e-01 5.71189e-04 ADIIS/DIIS
@DF-RKS iter 128: -1890.07665864143360 -8.10671e-03 4.41493e-04 ADIIS/DIIS
@DF-RKS iter 129: -1890.07768652555319 -1.02788e-03 5.18677e-04 ADIIS/DIIS
@DF-RKS iter 130: -1890.07845240926417 -7.65884e-04 4.72873e-04 ADIIS/DIIS
@DF-RKS iter 131: -1890.06484691887044 1.36055e-02 6.35639e-04 ADIIS/DIIS
@DF-RKS iter 132: -1890.07721554477757 -1.23686e-02 5.29432e-04 ADIIS/DIIS
@DF-RKS iter 133: -1890.07670360218458 5.11943e-04 5.73779e-04 ADIIS/DIIS
@DF-RKS iter 134: -1890.07352591419067 3.17769e-03 6.00081e-04 ADIIS/DIIS
@DF-RKS iter 135: -1890.01496654229436 5.85594e-02 9.99555e-04 ADIIS/DIIS
@DF-RKS iter 136: -1890.07482051873376 -5.98540e-02 4.73548e-04 ADIIS/DIIS
@DF-RKS iter 137: -1890.03557663642732 3.92439e-02 8.56558e-04 ADIIS/DIIS
@DF-RKS iter 138: -1890.07849867751088 -4.29220e-02 4.70815e-04 ADIIS/DIIS
@DF-RKS iter 139: -1890.07818522389289 3.13454e-04 4.83473e-04 ADIIS/DIIS
@DF-RKS iter 140: -1890.07872897244170 -5.43749e-04 4.57650e-04 ADIIS/DIIS
@DF-RKS iter 141: -1889.95840776416026 1.20321e-01 1.45482e-03 ADIIS/DIIS
@DF-RKS iter 142: -1889.96031483084107 -1.90707e-03 1.43980e-03 ADIIS/DIIS
@DF-RKS iter 143: -1889.95536980870747 4.94502e-03 1.48198e-03 ADIIS/DIIS
@DF-RKS iter 144: -1890.07602510534753 -1.20655e-01 4.79611e-04 ADIIS/DIIS
@DF-RKS iter 145: -1890.07965694294239 -3.63184e-03 3.73746e-04 ADIIS/DIIS
@DF-RKS iter 146: -1890.07743455313266 2.22239e-03 5.07673e-04 ADIIS/DIIS
@DF-RKS iter 147: -1890.07664140779980 7.93145e-04 5.07657e-04 ADIIS/DIIS
@DF-RKS iter 148: -1889.98516644240271 9.14750e-02 1.25399e-03 ADIIS/DIIS
@DF-RKS iter 149: -1890.07843812620285 -9.32717e-02 4.65557e-04 ADIIS/DIIS
@DF-RKS iter 150: -1890.07857346826540 -1.35342e-04 4.66980e-04 ADIIS/DIIS
@DF-RKS iter 151: -1890.07873892189673 -1.65454e-04 4.60798e-04 ADIIS/DIIS
@DF-RKS iter 152: -1890.07861674791434 1.22174e-04 4.67443e-04 ADIIS/DIIS
@DF-RKS iter 153: -1890.04556710724319 3.30496e-02 7.25215e-04 ADIIS/DIIS
@DF-RKS iter 154: -1890.07782416819714 -3.22571e-02 5.00111e-04 ADIIS/DIIS
@DF-RKS iter 155: -1890.07722017635729 6.03992e-04 5.24563e-04 ADIIS/DIIS
@DF-RKS iter 156: -1890.07931173035013 -2.09155e-03 3.93964e-04 ADIIS/DIIS
@DF-RKS iter 157: -1890.07817597231360 1.13576e-03 4.82829e-04 ADIIS/DIIS
@DF-RKS iter 158: -1890.07829985277635 -1.23880e-04 4.41221e-04 ADIIS/DIIS
@DF-RKS iter 159: -1889.97693593569193 1.01364e-01 1.38283e-03 ADIIS/DIIS
@DF-RKS iter 160: -1890.07812733717742 -1.01191e-01 4.90702e-04 ADIIS/DIIS
@DF-RKS iter 161: -1890.07489229836415 3.23504e-03 4.81034e-04 ADIIS/DIIS
@DF-RKS iter 162: -1890.07970950994627 -4.81721e-03 4.04149e-04 ADIIS/DIIS
@DF-RKS iter 163: -1890.07840107066295 1.30844e-03 4.61903e-04 ADIIS/DIIS
@DF-RKS iter 164: -1889.97475059273143 1.03650e-01 1.36168e-03 ADIIS/DIIS
@DF-RKS iter 165: -1890.00766333289448 -3.29127e-02 1.03851e-03 ADIIS/DIIS
@DF-RKS iter 166: -1890.07600878426388 -6.83455e-02 4.18936e-04 ADIIS/DIIS
@DF-RKS iter 167: -1890.07411798347198 1.89080e-03 4.30951e-04 ADIIS/DIIS
@DF-RKS iter 168: -1890.07782016810711 -3.70218e-03 4.27418e-04 ADIIS/DIIS
@DF-RKS iter 169: -1890.07288055578465 4.93961e-03 4.60130e-04 ADIIS/DIIS
@DF-RKS iter 170: -1890.03133808861344 4.15425e-02 8.60410e-04 ADIIS/DIIS
@DF-RKS iter 171: -1890.07991512877970 -4.85770e-02 3.64980e-04 ADIIS/DIIS
@DF-RKS iter 172: -1890.07842423680154 1.49089e-03 4.29826e-04 ADIIS/DIIS
@DF-RKS iter 173: -1890.07939193672314 -9.67700e-04 4.32379e-04 ADIIS/DIIS
@DF-RKS iter 174: -1890.07926319256717 1.28744e-04 4.38778e-04 ADIIS/DIIS
@DF-RKS iter 175: -1890.07457379013886 4.68940e-03 5.87997e-04 ADIIS/DIIS
@DF-RKS iter 176: -1889.98874006669575 8.58337e-02 1.30278e-03 ADIIS/DIIS
@DF-RKS iter 177: -1890.07313068626422 -8.43906e-02 5.62181e-04 ADIIS/DIIS
@DF-RKS iter 178: -1890.07307943606725 5.12502e-05 5.04655e-04 ADIIS/DIIS
@DF-RKS iter 179: -1890.07371669971917 -6.37264e-04 5.01268e-04 ADIIS/DIIS
@DF-RKS iter 180: -1890.07600161142318 -2.28491e-03 4.81704e-04 ADIIS/DIIS
@DF-RKS iter 181: -1889.93863984287123 1.37362e-01 1.75605e-03 ADIIS/DIIS
@DF-RKS iter 182: -1889.97649112151248 -3.78513e-02 1.31286e-03 ADIIS/DIIS
@DF-RKS iter 183: -1890.07708672883064 -1.00596e-01 4.71248e-04 ADIIS/DIIS
@DF-RKS iter 184: -1890.07683501267047 2.51716e-04 4.73599e-04 ADIIS/DIIS
@DF-RKS iter 185: -1890.08003974314488 -3.20473e-03 3.75536e-04 ADIIS/DIIS
@DF-RKS iter 186: -1890.07522498333992 4.81476e-03 4.82462e-04 ADIIS/DIIS
@DF-RKS iter 187: -1890.06220536413070 1.30196e-02 5.96680e-04 ADIIS/DIIS
@DF-RKS iter 188: -1890.07295326114058 -1.07479e-02 4.88280e-04 ADIIS/DIIS
@DF-RKS iter 189: -1890.07209776518221 8.55496e-04 5.17241e-04 ADIIS/DIIS
@DF-RKS iter 190: -1890.07299922151765 -9.01456e-04 5.13497e-04 ADIIS/DIIS
@DF-RKS iter 191: -1890.07330605097764 -3.06829e-04 4.91489e-04 ADIIS/DIIS
@DF-RKS iter 192: -1890.07195817431034 1.34788e-03 5.36698e-04 ADIIS/DIIS
@DF-RKS iter 193: -1889.94966898803546 1.22289e-01 1.58291e-03 ADIIS/DIIS
@DF-RKS iter 194: -1890.07565710170979 -1.25988e-01 5.82511e-04 ADIIS/DIIS
@DF-RKS iter 195: -1890.01806533544413 5.75918e-02 9.81377e-04 ADIIS/DIIS
@DF-RKS iter 196: -1890.07658121620761 -5.85159e-02 5.12677e-04 ADIIS/DIIS
@DF-RKS iter 197: -1890.07869165574380 -2.11044e-03 4.24483e-04 ADIIS/DIIS
@DF-RKS iter 198: -1890.05092920437596 2.77625e-02 6.82110e-04 ADIIS/DIIS
@DF-RKS iter 199: -1890.07738656956462 -2.64574e-02 4.34068e-04 ADIIS/DIIS
@DF-RKS iter 200: -1890.07659329450735 7.93275e-04 4.94771e-04 ADIIS/DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{143175660}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 68 | 30 | 48 | 93 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Saturday, 21 December 2024 09:29AM
Process ID: 493
Host: openff-qca-qm-jw-393-6945f77c74-5tw58
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 8, 1.0], [1, 2, 1.0], [1, 26, 1.0], [2, 3, 1.0], [3, 7, 1.0],
[3, 11, 1.0], [3, 4, 1.0], [3, 24, 1.0], [4, 5, 1.0], [5, 6, 1.0], [5, 19, 1.0],
[5, 20, 1.0], [6, 7, 1.0], [7, 8, 1.0], [7, 9, 1.0], [7, 17, 1.0], [9, 10, 1.0],
[10, 11, 1.0], [10, 12, 1.0], [10, 13, 1.0], [13, 14, 1.0], [13, 15, 1.0], [13, 16, 1.0],
[17, 18, 1.0], [20, 21, 1.0], [20, 22, 1.0], [20, 23, 1.0], [24, 25, 1.0], [26, 27, 1.0],
[26, 28, 1.0], [26, 29, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh+:8]23([O:7][C:6]([O:5][Rh+:4]2([O:3]1)([O:12][C:11]([O:10]3)([H:13])[C:14]([F:15])([F:16])[F:17])[O:25][H:26])([H:20])[C:21]([H:22])([H:23])[H:24])[O:18][H:19])[C:27]([H:28])([H:29])[H:30]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [4.644084106944321, -3.430177587678935, -1.7570628518832585, 4.201197375559239,
-3.6901091415108063, 0.26931509408673926, 4.47789528710525, -1.2858659413590414,
1.4303485871851753, 2.0817306348916285, 1.296741444015362, 0.9355980269782863,
-0.7590090181024186, 3.036450672395808, 2.582051641186202, -3.2552346902594325,
2.3544652722875257, 2.4020715409312734, -3.662961805549298, -0.2294802723679323,
1.831460096756895, -0.882472765711829, -2.391294244252071, 1.6902330674528672,
1.6802209913445885, -4.536393665651628, 0.4547337336367457, -1.3371133523727345,
-1.8317636286019323, -2.6771043385562474, 0.5480004332398294, -0.9434982312243229,
-3.7439153923590758, 2.2802878281502688, 0.5188006261667644, -2.790013025130628,
0.8856105147321949, -1.3399445424098653, -5.776593447380618, -4.758015069369667,
3.984062003020219, -8.206591627738273, -3.0139772762587715, 4.863102631206931,
-9.557733984771376, -5.181721734872281, 4.928766403458844, -6.064596600574653,
-6.097859090181263, 2.201930413907512, -9.003666932604707, -0.5622172097556623,
-2.973537354258608, 5.173517497466392, 0.4604391202052825, -1.80890852927312,
6.214886604317912, -4.210022694519733, 3.44353231124735, 0.8684000241305863,
-4.632640430944377, 2.925243541573909, 4.951721491322422, -4.560203140433345,
4.980891621929892, 5.240827195833498, -3.7070238650569416, 1.9295326885619821,
6.518114285727009, -6.580546527024732, 2.2493520006325505, 4.743368099129288,
3.194532743993529, 4.574734685640164, 0.025790528891141317, 3.4868523570765775,
4.638170141053814, -1.815790786020561, 6.009064065564153, -5.544009684484325,
1.5719414222369563, 7.8930051337431495, -4.662490214866824, 1.6812546683519751,
6.119496491962794, -7.336258302331314, 0.5329918406981573, 5.238601595898521,
-5.922045116836996, 3.4571091606969895],
'id': 127962211,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh+:8]23([O:7][C:6]([O:5][Rh+:4]2([O:3]1)([O:12][C:11]([O:10]3)([H:13])[C:14]([F:15])([F:16])[F:17])[O:25][H:26])([H:20])[C:21]([H:22])([H:23])[H:24])[O:18][H:19])[C:27]([H:28])([H:29])[H:30]',
'molecular_formula': 'C6F3H11O8Rh2',
'molecule_hash': 'a5684eabe5f294e78475838bfe553be22460c1a7'},
'molecular_charge': 2.0,
'molecular_multiplicity': 1,
'name': 'C6F3H11O8Rh2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'O', 'Rh', 'O', 'C', 'O', 'Rh', 'O', 'O', 'C', 'O', 'H', 'C', 'F', 'F', 'F', 'O',
'H', 'H', 'C', 'H', 'H', 'H', 'O', 'H', 'C', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpgvqfgi0__psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-jw-393-6945f77c74-5tw58
*** at Sat Dec 21 09:29:02 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 13, 19-20, 22-24, 26, 28-30 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2, 6, 11, 14, 21, 27 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3, 5, 7, 9-10, 12, 18, 25 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4, 8 entry RH line 1867 (ECP: line 3234) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 15-17 entry F line 222 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 4.644084106944 -3.430177587679 -1.757062851883 1.007825032230
C 4.201197375559 -3.690109141511 0.269315094087 12.000000000000
O 4.477895287105 -1.285865941359 1.430348587185 15.994914619570
RH 2.081730634892 1.296741444015 0.935598026978 102.905498000000
O -0.759009018102 3.036450672396 2.582051641186 15.994914619570
C -3.255234690259 2.354465272288 2.402071540931 12.000000000000
O -3.662961805549 -0.229480272368 1.831460096757 15.994914619570
RH -0.882472765712 -2.391294244252 1.690233067453 102.905498000000
O 1.680220991345 -4.536393665652 0.454733733637 15.994914619570
O -1.337113352373 -1.831763628602 -2.677104338556 15.994914619570
C 0.548000433240 -0.943498231224 -3.743915392359 12.000000000000
O 2.280287828150 0.518800626167 -2.790013025131 15.994914619570
H 0.885610514732 -1.339944542410 -5.776593447381 1.007825032230
C -4.758015069370 3.984062003020 -8.206591627738 12.000000000000
F -3.013977276259 4.863102631207 -9.557733984771 18.998403162730
F -5.181721734872 4.928766403459 -6.064596600575 18.998403162730
F -6.097859090181 2.201930413908 -9.003666932605 18.998403162730
O -0.562217209756 -2.973537354259 5.173517497466 15.994914619570
H 0.460439120205 -1.808908529273 6.214886604318 1.007825032230
H -4.210022694520 3.443532311247 0.868400024131 1.007825032230
C -4.632640430944 2.925243541574 4.951721491322 12.000000000000
H -4.560203140433 4.980891621930 5.240827195833 1.007825032230
H -3.707023865057 1.929532688562 6.518114285727 1.007825032230
H -6.580546527025 2.249352000633 4.743368099129 1.007825032230
O 3.194532743994 4.574734685640 0.025790528891 15.994914619570
H 3.486852357077 4.638170141054 -1.815790786021 1.007825032230
C 6.009064065564 -5.544009684484 1.571941422237 12.000000000000
H 7.893005133743 -4.662490214867 1.681254668352 1.007825032230
H 6.119496491963 -7.336258302331 0.532991840698 1.007825032230
H 5.238601595899 -5.922045116837 3.457109160697 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.01123 B = 0.00502 C = 0.00474 [cm^-1]
Rotational constants: A = 336.64369 B = 150.53694 C = 141.96596 [MHz]
Nuclear repulsion = 2096.410436188047697
Charge = 2
Multiplicity = 1
Electrons = 170
Nalpha = 85
Nbeta = 85
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 259
Number of basis functions: 673
Number of Cartesian functions: 770
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 8
Number of ECP primitives: 28
Number of ECP core electrons: 56
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: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 625264
Total Blocks = 4515
Max Points = 256
Max Functions = 464
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 13, 19-20, 22-24, 26, 28-30 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2, 6, 11, 14, 21, 27 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3, 5, 7, 9-10, 12, 18, 25 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4, 8 entry RH line 4152 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 15-17 entry F line 378 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 4.638 GiB; user supplied 19.320 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 19783
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 34.0442
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 589
Number of basis functions: 2005
Number of Cartesian functions: 2545
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 4.680 [GiB].
Minimum eigenvalue in the overlap matrix is 3.3649158887E-04.
Reciprocal condition number of the overlap matrix is 3.6025536318E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
-------------------------
Irrep Nso Nmo
-------------------------
A 673 673
-------------------------
Total 673 673
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -1356.99448694493412 -1.35699e+03 0.00000e+00
@DF-RKS iter 1: -1345.74970530327118 1.12448e+01 6.55496e-03 DIIS/ADIIS
@DF-RKS iter 2: -1068.06573686142519 2.77684e+02 3.85999e-02 DIIS/ADIIS
@DF-RKS iter 3: -1308.98489998610125 -2.40919e+02 1.55866e-02 DIIS/ADIIS
@DF-RKS iter 4: -1302.68528325048078 6.29962e+00 1.03054e-02 DIIS/ADIIS
@DF-RKS iter 5: -1291.91638166708617 1.07689e+01 1.20197e-02 DIIS/ADIIS
@DF-RKS iter 6: -1346.02198494525101 -5.41056e+01 6.63135e-03 DIIS/ADIIS
@DF-RKS iter 7: -1345.44919534881342 5.72790e-01 6.79224e-03 DIIS/ADIIS
@DF-RKS iter 8: -1351.77569545009283 -6.32650e+00 5.11260e-03 DIIS/ADIIS
@DF-RKS iter 9: -1349.78556251474902 1.99013e+00 5.16277e-03 DIIS/ADIIS
@DF-RKS iter 10: -1354.32880229591728 -4.54324e+00 3.88380e-03 DIIS/ADIIS
@DF-RKS iter 11: -1349.39487161776424 4.93393e+00 5.58691e-03 DIIS/ADIIS
@DF-RKS iter 12: -1357.26957833898200 -7.87471e+00 1.53118e-03 DIIS/ADIIS
@DF-RKS iter 13: -1356.05108082779384 1.21850e+00 2.97000e-03 DIIS/ADIIS
@DF-RKS iter 14: -1357.11336074412429 -1.06228e+00 1.73983e-03 DIIS/ADIIS
@DF-RKS iter 15: -1356.05786829076123 1.05549e+00 2.14412e-03 DIIS/ADIIS
@DF-RKS iter 16: -1357.60577960592286 -1.54791e+00 7.60353e-04 DIIS/ADIIS
@DF-RKS iter 17: -1357.62445098286025 -1.86714e-02 7.14284e-04 DIIS/ADIIS
@DF-RKS iter 18: -1357.55919686301354 6.52541e-02 8.76551e-04 DIIS/ADIIS
@DF-RKS iter 19: -1357.63642728838158 -7.72304e-02 6.59759e-04 DIIS/ADIIS
@DF-RKS iter 20: -1357.64272540147067 -6.29811e-03 6.35614e-04 DIIS/ADIIS
@DF-RKS iter 21: -1357.65778028616614 -1.50549e-02 5.99061e-04 DIIS/ADIIS
@DF-RKS iter 22: -1354.73300823720456 2.92477e+00 3.33769e-03 DIIS/ADIIS
@DF-RKS iter 23: -1357.65411399030450 -2.92111e+00 5.75858e-04 DIIS/ADIIS
@DF-RKS iter 24: -1356.65030559889010 1.00381e+00 1.35564e-03 DIIS/ADIIS
@DF-RKS iter 25: -1357.71638106268779 -1.06608e+00 1.62077e-04 DIIS/ADIIS
@DF-RKS iter 26: -1357.71589056394851 4.90499e-04 1.71037e-04 DIIS/ADIIS
@DF-RKS iter 27: -1357.71914290668110 -3.25234e-03 1.11926e-04 DIIS/ADIIS
@DF-RKS iter 28: -1356.64541645761233 1.07373e+00 1.37744e-03 DIIS/ADIIS
@DF-RKS iter 29: -1356.65917688126001 -1.37604e-02 1.35300e-03 DIIS/ADIIS
@DF-RKS iter 30: -1356.65977671904920 -5.99838e-04 1.35425e-03 DIIS/ADIIS
@DF-RKS iter 31: -1356.65779217872614 1.98454e-03 1.35858e-03 DIIS/ADIIS
@DF-RKS iter 32: -1356.64470952651845 1.30827e-02 1.38572e-03 DIIS/ADIIS
@DF-RKS iter 33: -1356.65081030032275 -6.10077e-03 1.36889e-03 DIIS/ADIIS
@DF-RKS iter 34: -1356.61788642638157 3.29239e-02 1.42459e-03 DIIS/ADIIS
@DF-RKS iter 35: -1356.66998824229336 -5.21018e-02 1.33631e-03 DIIS/ADIIS
@DF-RKS iter 36: -1356.63672569597338 3.32625e-02 1.38807e-03 DIIS/ADIIS
@DF-RKS iter 37: -1356.61886098432865 1.78647e-02 1.41608e-03 DIIS/ADIIS
@DF-RKS iter 38: -1280.13058618947730 7.64883e+01 9.03513e-03 DIIS/ADIIS
@DF-RKS iter 39: -1356.08405412314937 -7.59535e+01 2.62744e-03 DIIS/ADIIS
@DF-RKS iter 40: -1357.30507150636072 -1.22102e+00 1.49064e-03 DIIS/ADIIS
@DF-RKS iter 41: -1357.57285843617001 -2.67787e-01 8.88936e-04 DIIS/ADIIS
@DF-RKS iter 42: -1357.58936690915448 -1.65085e-02 7.90662e-04 DIIS/ADIIS
@DF-RKS iter 43: -1357.63419143081501 -4.48245e-02 6.72078e-04 DIIS/ADIIS
@DF-RKS iter 44: -1357.69195410821749 -5.77627e-02 3.58269e-04 DIIS/ADIIS
@DF-RKS iter 45: -1357.64785478801514 4.40993e-02 5.85143e-04 DIIS/ADIIS
@DF-RKS iter 46: -1357.70158085666117 -5.37261e-02 3.09151e-04 DIIS/ADIIS
@DF-RKS iter 47: -1357.69539637794969 6.18448e-03 3.60191e-04 DIIS/ADIIS
@DF-RKS iter 48: -1356.51575655326565 1.17964e+00 1.57101e-03 DIIS/ADIIS
@DF-RKS iter 49: -1357.71613243564320 -1.20038e+00 1.67188e-04 DIIS/ADIIS
@DF-RKS iter 50: -1356.65138297926364 1.06475e+00 1.36668e-03 DIIS/ADIIS
@DF-RKS iter 51: -1356.65531562441925 -3.93265e-03 1.38018e-03 DIIS/ADIIS
@DF-RKS iter 52: -1357.71462754202958 -1.05931e+00 1.90064e-04 DIIS/ADIIS
@DF-RKS iter 53: -1356.64335283420519 1.07127e+00 1.36407e-03 DIIS/ADIIS
@DF-RKS iter 54: -1357.71626129720971 -1.07291e+00 1.73044e-04 DIIS/ADIIS
@DF-RKS iter 55: -1357.71933878879372 -3.07749e-03 1.14741e-04 DIIS/ADIIS
@DF-RKS iter 56: -1356.62799818370468 1.09134e+00 1.40724e-03 DIIS/ADIIS
@DF-RKS iter 57: -1356.76963102442733 -1.41633e-01 1.36416e-03 DIIS/ADIIS
@DF-RKS iter 58: -1356.66875375282370 1.00877e-01 1.35991e-03 DIIS/ADIIS
@DF-RKS iter 59: -1356.66529575377194 3.45800e-03 1.36005e-03 DIIS/ADIIS
@DF-RKS iter 60: -1356.65661251439224 8.68324e-03 1.36533e-03 DIIS/ADIIS
@DF-RKS iter 61: -1356.64739598717597 9.21653e-03 1.37816e-03 DIIS/ADIIS
@DF-RKS iter 62: -1356.64340938382702 3.98660e-03 1.38406e-03 DIIS/ADIIS
@DF-RKS iter 63: -1356.65501918586187 -1.16098e-02 1.36438e-03 DIIS/ADIIS
@DF-RKS iter 64: -1356.67331668727729 -1.82975e-02 1.33075e-03 DIIS/ADIIS
@DF-RKS iter 65: -1356.62948543102652 4.38313e-02 1.41634e-03 DIIS/ADIIS
@DF-RKS iter 66: -1322.58087559258979 3.40486e+01 7.17884e-03 DIIS/ADIIS
@DF-RKS iter 67: -1355.85686860853048 -3.32760e+01 2.99038e-03 DIIS/ADIIS
@DF-RKS iter 68: -1356.70516487578288 -8.48296e-01 2.14399e-03 DIIS/ADIIS
@DF-RKS iter 69: -1357.46379501083129 -7.58630e-01 1.10059e-03 DIIS/ADIIS
@DF-RKS iter 70: -1357.47982353396674 -1.60285e-02 1.06203e-03 DIIS/ADIIS
@DF-RKS iter 71: -1357.65473898467440 -1.74915e-01 5.62584e-04 DIIS/ADIIS
@DF-RKS iter 72: -1357.67774055848827 -2.30016e-02 4.58953e-04 DIIS/ADIIS
@DF-RKS iter 73: -1357.69814547469605 -2.04049e-02 3.29963e-04 DIIS/ADIIS
@DF-RKS iter 74: -1357.70616250983267 -8.01704e-03 2.71576e-04 DIIS/ADIIS
@DF-RKS iter 75: -1357.70156335359138 4.59916e-03 3.24338e-04 DIIS/ADIIS
@DF-RKS iter 76: -1356.54723985058172 1.15432e+00 1.53771e-03 DIIS/ADIIS
@DF-RKS iter 77: -1357.71788692018754 -1.17065e+00 1.35139e-04 DIIS/ADIIS
@DF-RKS iter 78: -1356.64967587420642 1.06821e+00 1.37147e-03 DIIS/ADIIS
@DF-RKS iter 79: -1357.71245812575148 -1.06278e+00 2.10754e-04 DIIS/ADIIS
@DF-RKS iter 80: -1356.63975317134714 1.07270e+00 1.38723e-03 DIIS/ADIIS
@DF-RKS iter 81: -1356.63672895810578 3.02421e-03 1.39260e-03 DIIS/ADIIS
@DF-RKS iter 82: -1357.71719980250418 -1.08047e+00 1.87751e-04 DIIS/ADIIS
@DF-RKS iter 83: -1356.63876068216882 1.07844e+00 1.38847e-03 DIIS/ADIIS
@DF-RKS iter 84: -1356.66204873182551 -2.32880e-02 1.34837e-03 DIIS/ADIIS
@DF-RKS iter 85: -1356.66750977800916 -5.46105e-03 1.34061e-03 DIIS/ADIIS
@DF-RKS iter 86: -1356.66743970747962 7.00705e-05 1.33811e-03 DIIS/ADIIS
@DF-RKS iter 87: -1356.69112965009003 -2.36899e-02 1.29033e-03 DIIS/ADIIS
@DF-RKS iter 88: -1356.67726735786346 1.38623e-02 1.32784e-03 DIIS/ADIIS
@DF-RKS iter 89: -1357.70843735704193 -1.03117e+00 2.73081e-04 DIIS/ADIIS
@DF-RKS iter 90: -1357.63438131400608 7.40560e-02 6.56999e-04 DIIS/ADIIS
@DF-RKS iter 91: -1357.71801029248468 -8.36290e-02 1.43878e-04 DIIS/ADIIS
@DF-RKS iter 92: -1356.70223542556073 1.01577e+00 1.32679e-03 DIIS/ADIIS
@DF-RKS iter 93: -1356.35458565175327 3.47650e-01 1.81446e-03 DIIS/ADIIS
@DF-RKS iter 94: -1357.71723104053058 -1.36265e+00 1.56378e-04 DIIS/ADIIS
@DF-RKS iter 95: -1356.67295687269393 1.04427e+00 1.33398e-03 DIIS/ADIIS
@DF-RKS iter 96: -1356.67314258888473 -1.85716e-04 1.33261e-03 DIIS/ADIIS
@DF-RKS iter 97: -1356.67305969356312 8.28953e-05 1.33306e-03 DIIS/ADIIS
@DF-RKS iter 98: -1356.66435170400041 8.70799e-03 1.36227e-03 DIIS/ADIIS
@DF-RKS iter 99: -1356.67216261861472 -7.81091e-03 1.34082e-03 DIIS/ADIIS
@DF-RKS iter 100: -1356.67302769704202 -8.65078e-04 1.33344e-03 DIIS/ADIIS
@DF-RKS iter 101: -1356.67171960666610 1.30809e-03 1.34043e-03 DIIS/ADIIS
@DF-RKS iter 102: -1356.59097539004733 8.07442e-02 1.43627e-03 DIIS/ADIIS
@DF-RKS iter 103: -1356.68050881655677 -8.95334e-02 1.31821e-03 DIIS/ADIIS
@DF-RKS iter 104: -1356.73554877623542 -5.50400e-02 1.40898e-03 DIIS/ADIIS
@DF-RKS iter 105: -1279.15354399576086 7.75820e+01 9.01492e-03 DIIS/ADIIS
@DF-RKS iter 106: -1355.35921909727654 -7.62057e+01 3.22165e-03 DIIS/ADIIS
@DF-RKS iter 107: -1356.65744126938193 -1.29822e+00 2.25611e-03 DIIS/ADIIS
@DF-RKS iter 108: -1357.51311181467781 -8.55671e-01 1.02889e-03 DIIS/ADIIS
@DF-RKS iter 109: -1357.44146900817350 7.16428e-02 1.17900e-03 DIIS/ADIIS
@DF-RKS iter 110: -1357.62158762011586 -1.80119e-01 6.63453e-04 DIIS/ADIIS
@DF-RKS iter 111: -1357.65392227665484 -3.23347e-02 5.49362e-04 DIIS/ADIIS
@DF-RKS iter 112: -1357.66375023313140 -9.82796e-03 5.15608e-04 DIIS/ADIIS
@DF-RKS iter 113: -1357.67618701064612 -1.24368e-02 4.71764e-04 DIIS/ADIIS
@DF-RKS iter 114: -1357.67705777878950 -8.70768e-04 4.65626e-04 DIIS/ADIIS
@DF-RKS iter 115: -1356.61208797215795 1.06497e+00 1.41982e-03 DIIS/ADIIS
@DF-RKS iter 116: -1357.71551440523990 -1.10343e+00 1.73253e-04 DIIS/ADIIS
@DF-RKS iter 117: -1357.71545817821880 5.62270e-05 2.14793e-04 DIIS/ADIIS
@DF-RKS iter 118: -1356.61759932633890 1.09786e+00 1.42481e-03 DIIS/ADIIS
@DF-RKS iter 119: -1356.63503163076371 -1.74323e-02 1.39032e-03 DIIS/ADIIS
@DF-RKS iter 120: -1356.63497831207110 5.33187e-05 1.39120e-03 DIIS/ADIIS
@DF-RKS iter 121: -1357.71553121694114 -1.08055e+00 1.72634e-04 DIIS/ADIIS
@DF-RKS iter 122: -1356.67891965474382 1.03661e+00 1.32176e-03 DIIS/ADIIS
@DF-RKS iter 123: -1357.71880346883859 -1.03988e+00 1.20297e-04 DIIS/ADIIS
@DF-RKS iter 124: -1357.71874579998303 5.76689e-05 1.18639e-04 DIIS/ADIIS
@DF-RKS iter 125: -1357.72276448224989 -4.01868e-03 6.55317e-05 DIIS
@DF-RKS iter 126: -1356.66363388582204 1.05913e+00 1.35021e-03 DIIS/ADIIS
@DF-RKS iter 127: -1356.66863624104849 -5.00236e-03 1.34947e-03 DIIS/ADIIS
@DF-RKS iter 128: -1356.80636872835998 -1.37732e-01 1.40148e-03 DIIS/ADIIS
@DF-RKS iter 129: -1356.66117696966808 1.45192e-01 1.35250e-03 DIIS/ADIIS
@DF-RKS iter 130: -1356.65973908148271 1.43789e-03 1.35213e-03 DIIS/ADIIS
@DF-RKS iter 131: -1356.65734553681295 2.39354e-03 1.35913e-03 DIIS/ADIIS
@DF-RKS iter 132: -1356.66208899795811 -4.74346e-03 1.34984e-03 DIIS/ADIIS
@DF-RKS iter 133: -1356.65621631925455 5.87268e-03 1.36134e-03 DIIS/ADIIS
@DF-RKS iter 134: -1356.64659815960204 9.61816e-03 1.38217e-03 DIIS/ADIIS
@DF-RKS iter 135: -1356.64868837145855 -2.09021e-03 1.37659e-03 DIIS/ADIIS
@DF-RKS iter 136: -1265.46317954559595 9.11855e+01 1.16069e-02 DIIS/ADIIS
@DF-RKS iter 137: -1333.74023895582650 -6.82771e+01 6.11728e-03 DIIS/ADIIS
@DF-RKS iter 138: -1357.19157615131553 -2.34513e+01 1.66999e-03 DIIS/ADIIS
@DF-RKS iter 139: -1357.57154308036229 -3.79967e-01 8.83996e-04 DIIS/ADIIS
@DF-RKS iter 140: -1357.07612036802379 4.95423e-01 1.77102e-03 DIIS/ADIIS
@DF-RKS iter 141: -1357.29510372253003 -2.18983e-01 1.45905e-03 DIIS/ADIIS
@DF-RKS iter 142: -1357.68537100392155 -3.90267e-01 4.09140e-04 DIIS/ADIIS
@DF-RKS iter 143: -1357.62171708089727 6.36539e-02 6.95582e-04 DIIS/ADIIS
@DF-RKS iter 144: -1357.69724858319205 -7.55315e-02 3.40797e-04 DIIS/ADIIS
@DF-RKS iter 145: -1357.70192792780631 -4.67934e-03 3.07470e-04 DIIS/ADIIS
@DF-RKS iter 146: -1357.62842179398513 7.35061e-02 6.80172e-04 DIIS/ADIIS
@DF-RKS iter 147: -1356.63108922691276 9.97333e-01 1.39358e-03 DIIS/ADIIS
@DF-RKS iter 148: -1357.71455779616372 -1.08347e+00 1.87086e-04 DIIS/ADIIS
@DF-RKS iter 149: -1357.71349701514123 1.06078e-03 2.01932e-04 DIIS/ADIIS
@DF-RKS iter 150: -1356.66397544693064 1.04952e+00 1.34613e-03 DIIS/ADIIS
@DF-RKS iter 151: -1356.63987486437645 2.41006e-02 1.39069e-03 DIIS/ADIIS
@DF-RKS iter 152: -1356.66074454850468 -2.08697e-02 1.35286e-03 DIIS/ADIIS
@DF-RKS iter 153: -1357.71916721818411 -1.05842e+00 1.15435e-04 DIIS/ADIIS
@DF-RKS iter 154: -1356.61475170390327 1.10442e+00 1.42701e-03 DIIS/ADIIS
@DF-RKS iter 155: -1356.66183850209336 -4.70868e-02 1.35019e-03 DIIS/ADIIS
@DF-RKS iter 156: -1356.71469664921187 -5.28581e-02 1.35419e-03 DIIS/ADIIS
@DF-RKS iter 157: -1356.95656587740496 -2.41869e-01 1.33459e-03 DIIS/ADIIS
@DF-RKS iter 158: -1357.72013402674270 -7.63568e-01 9.86935e-05 DIIS
@DF-RKS iter 159: -1356.67240628682202 1.04773e+00 1.33151e-03 DIIS/ADIIS
@DF-RKS iter 160: -1356.67711029963175 -4.70401e-03 1.32820e-03 DIIS/ADIIS
@DF-RKS iter 161: -1356.67381797120743 3.29233e-03 1.33335e-03 DIIS/ADIIS
@DF-RKS iter 162: -1356.67220510773700 1.61286e-03 1.31944e-03 DIIS/ADIIS
@DF-RKS iter 163: -1356.66371273278014 8.49237e-03 1.34339e-03 DIIS/ADIIS
@DF-RKS iter 164: -1356.65437641829953 9.33631e-03 1.36785e-03 DIIS/ADIIS
@DF-RKS iter 165: -1356.67831801766079 -2.39416e-02 1.31150e-03 DIIS/ADIIS
@DF-RKS iter 166: -1356.67855292422246 -2.34907e-04 1.31675e-03 DIIS/ADIIS
@DF-RKS iter 167: -1356.66844383243870 1.01091e-02 1.33551e-03 DIIS/ADIIS
@DF-RKS iter 168: -1356.66609649570273 2.34734e-03 1.34094e-03 DIIS/ADIIS
@DF-RKS iter 169: -1262.13445647884782 9.45316e+01 9.21206e-03 DIIS/ADIIS
@DF-RKS iter 170: -1356.80445061829391 -9.46700e+01 2.11493e-03 DIIS/ADIIS
@DF-RKS iter 171: -1357.47675221432428 -6.72302e-01 1.16332e-03 DIIS/ADIIS
@DF-RKS iter 172: -1357.32474134516815 1.52011e-01 1.45231e-03 DIIS/ADIIS
@DF-RKS iter 173: -1357.65373903145382 -3.28998e-01 5.57493e-04 DIIS/ADIIS
@DF-RKS iter 174: -1357.65463421417098 -8.95183e-04 5.54344e-04 DIIS/ADIIS
@DF-RKS iter 175: -1357.67633289615947 -2.16987e-02 4.59703e-04 DIIS/ADIIS
@DF-RKS iter 176: -1357.67923978998579 -2.90689e-03 4.64398e-04 DIIS/ADIIS
@DF-RKS iter 177: -1357.70563993215819 -2.64001e-02 2.66729e-04 DIIS/ADIIS
@DF-RKS iter 178: -1357.70458554521588 1.05439e-03 2.92831e-04 DIIS/ADIIS
@DF-RKS iter 179: -1356.61852785805263 1.08606e+00 1.41385e-03 DIIS/ADIIS
@DF-RKS iter 180: -1356.69506341220404 -7.65356e-02 1.31331e-03 DIIS/ADIIS
@DF-RKS iter 181: -1357.70812279570532 -1.01306e+00 2.61900e-04 DIIS/ADIIS
@DF-RKS iter 182: -1356.67165471335352 1.03647e+00 1.32994e-03 DIIS/ADIIS
@DF-RKS iter 183: -1356.64745888476182 2.41958e-02 1.37749e-03 DIIS/ADIIS
@DF-RKS iter 184: -1357.71571887499726 -1.06826e+00 1.74931e-04 DIIS/ADIIS
@DF-RKS iter 185: -1357.71440861498604 1.31026e-03 1.87291e-04 DIIS/ADIIS
@DF-RKS iter 186: -1357.71469729334694 -2.88678e-04 1.89278e-04 DIIS/ADIIS
@DF-RKS iter 187: -1357.71843392671826 -3.73663e-03 1.24703e-04 DIIS/ADIIS
@DF-RKS iter 188: -1357.72094865162717 -2.51472e-03 7.43212e-05 DIIS
@DF-RKS iter 189: -1356.65918615196142 1.06176e+00 1.35709e-03 DIIS/ADIIS
@DF-RKS iter 190: -1356.66761580654088 -8.42965e-03 1.34245e-03 DIIS/ADIIS
@DF-RKS iter 191: -1356.66148583285053 6.12997e-03 1.35605e-03 DIIS/ADIIS
@DF-RKS iter 192: -1356.66327768307474 -1.79185e-03 1.35094e-03 DIIS/ADIIS
@DF-RKS iter 193: -1356.66483740208241 -1.55972e-03 1.34478e-03 DIIS/ADIIS
@DF-RKS iter 194: -1356.66233533607328 2.50207e-03 1.34916e-03 DIIS/ADIIS
@DF-RKS iter 195: -1356.65744663903774 4.88870e-03 1.36061e-03 DIIS/ADIIS
@DF-RKS iter 196: -1356.65442156148220 3.02508e-03 1.36512e-03 DIIS/ADIIS
@DF-RKS iter 197: -1356.65593147076856 -1.50991e-03 1.36229e-03 DIIS/ADIIS
@DF-RKS iter 198: -1356.65413526723751 1.79620e-03 1.36829e-03 DIIS/ADIIS
@DF-RKS iter 199: -1262.46570555943617 9.41884e+01 9.16331e-03 DIIS/ADIIS
@DF-RKS iter 200: -1356.19335584847636 -9.37277e+01 2.58434e-03 DIIS/ADIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{143175718}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Saturday, 21 December 2024 09:20AM
Process ID: 463
Host: openff-qca-qm-jw-393-6945f77c74-l46cp
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 8, 1.0], [1, 2, 1.0], [1, 26, 1.0], [2, 3, 1.0], [3, 7, 1.0],
[3, 11, 1.0], [3, 4, 1.0], [3, 24, 1.0], [4, 5, 1.0], [5, 6, 1.0], [5, 19, 1.0],
[5, 20, 1.0], [6, 7, 1.0], [7, 8, 1.0], [7, 9, 1.0], [7, 17, 1.0], [9, 10, 1.0],
[10, 11, 1.0], [10, 12, 1.0], [10, 13, 1.0], [13, 14, 1.0], [13, 15, 1.0], [13, 16, 1.0],
[17, 18, 1.0], [20, 21, 1.0], [20, 22, 1.0], [20, 23, 1.0], [24, 25, 1.0], [26, 27, 1.0],
[26, 28, 1.0], [26, 29, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh+:8]23([O:7][C:6]([O:5][Rh+:4]2([O:3]1)([O:12][C:11]([O:10]3)([H:13])[C:14]([F:15])([F:16])[F:17])[O:25][H:26])([H:20])[C:21]([H:22])([H:23])[H:24])[O:18][H:19])[C:27]([H:28])([H:29])[H:30]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-5.5385612872896495, 1.4814237389159508, 1.7458600293641569, -3.835409153084031,
2.043598831157401, 2.8344413976972143, -2.301394154282647, 3.491204036717533,
1.1915753707069254, 1.06941771243117, 2.620885354300264, 0.5948906401399662,
4.107562282647681, 1.4497693531770024, -0.7412772526049999, 5.169305180720769,
-0.9085899988636337, 0.012271526805492877, 3.701601485671256, -2.1561647194714917,
1.7967217813602263, 0.13277197321474044, -1.7885192432702348, 2.09350010774167,
-2.66160134920586, -0.17317418609640725, 3.6780217932247585, -1.0607381974839472,
-2.6482643902267196, -1.3890831585384342, -1.0297769402071164, -0.9530087427396722,
-3.1472821216939293, -0.44457993701952797, 1.312845092001253, -3.0025443472180107,
-1.6160030056504062, -1.7491349766342235, -5.013629728426302, -4.7427089481023845,
-2.852486226981892, -9.68860872761421, -6.744781790359817, -1.6516601713068284,
-9.27425657373077, -2.9629869145885452, -1.67607748808235, -10.73437929291932,
-4.525694425130865, -5.153703124291528, -9.115348722963208, -0.5912915061256281,
-5.121478327375641, 3.231608850299029, -1.2264614489937078, -6.243580380286137,
1.8921158898534307, 5.270697897828359, -2.078364704227105, -1.72915199037194,
7.843818018852091, -0.4454670341048088, 1.0624504655133937, 8.656956031625354,
-2.2820416625408044, 1.5784132675441769, 8.993945048508015, 0.43411686151894435,
-0.4200148636433846, 7.7573269220923535, 0.7758591496372743, 2.732663872768438,
2.269320853652922, 3.3978295030844463, 3.8449096462285803, 3.1385732511354223,
5.03398206676773, 3.866746924901697, -4.566733986732302, 3.6805930354904506,
5.130453217522199, -5.5809847769798315, 5.3551991327870185, 4.451601079552051,
-5.814828596162849, 2.560899338884632, 6.348799424778086, -2.86676023099769,
4.243509902065832, 6.168531523726294],
'id': 127962307,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh+:8]23([O:7][C:6]([O:5][Rh+:4]2([O:3]1)([O:12][C:11]([O:10]3)([H:13])[C:14]([F:15])([F:16])[F:17])[O:25][H:26])([H:20])[C:21]([H:22])([H:23])[H:24])[O:18][H:19])[C:27]([H:28])([H:29])[H:30]',
'molecular_formula': 'C6F3H11O8Rh2',
'molecule_hash': 'e7004e4471d6ce2d80d793d49e6dbba1c36fda90'},
'molecular_charge': 2.0,
'molecular_multiplicity': 1,
'name': 'C6F3H11O8Rh2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'O', 'Rh', 'O', 'C', 'O', 'Rh', 'O', 'O', 'C', 'O', 'H', 'C', 'F', 'F', 'F', 'O',
'H', 'H', 'C', 'H', 'H', 'H', 'O', 'H', 'C', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpio7jp7qu_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-jw-393-6945f77c74-l46cp
*** at Sat Dec 21 09:20:45 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 13, 19-20, 22-24, 26, 28-30 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2, 6, 11, 14, 21, 27 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3, 5, 7, 9-10, 12, 18, 25 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4, 8 entry RH line 1867 (ECP: line 3234) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 15-17 entry F line 222 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -5.538561287290 1.481423738916 1.745860029364 1.007825032230
C -3.835409153084 2.043598831157 2.834441397697 12.000000000000
O -2.301394154283 3.491204036718 1.191575370707 15.994914619570
RH 1.069417712431 2.620885354300 0.594890640140 102.905498000000
O 4.107562282648 1.449769353177 -0.741277252605 15.994914619570
C 5.169305180721 -0.908589998864 0.012271526805 12.000000000000
O 3.701601485671 -2.156164719471 1.796721781360 15.994914619570
RH 0.132771973215 -1.788519243270 2.093500107742 102.905498000000
O -2.661601349206 -0.173174186096 3.678021793225 15.994914619570
O -1.060738197484 -2.648264390227 -1.389083158538 15.994914619570
C -1.029776940207 -0.953008742740 -3.147282121694 12.000000000000
O -0.444579937020 1.312845092001 -3.002544347218 15.994914619570
H -1.616003005650 -1.749134976634 -5.013629728426 1.007825032230
C -4.742708948102 -2.852486226982 -9.688608727614 12.000000000000
F -6.744781790360 -1.651660171307 -9.274256573731 18.998403162730
F -2.962986914589 -1.676077488082 -10.734379292919 18.998403162730
F -4.525694425131 -5.153703124292 -9.115348722963 18.998403162730
O -0.591291506126 -5.121478327376 3.231608850299 15.994914619570
H -1.226461448994 -6.243580380286 1.892115889853 1.007825032230
H 5.270697897828 -2.078364704227 -1.729151990372 1.007825032230
C 7.843818018852 -0.445467034105 1.062450465513 12.000000000000
H 8.656956031625 -2.282041662541 1.578413267544 1.007825032230
H 8.993945048508 0.434116861519 -0.420014863643 1.007825032230
H 7.757326922092 0.775859149637 2.732663872768 1.007825032230
O 2.269320853653 3.397829503084 3.844909646229 15.994914619570
H 3.138573251135 5.033982066768 3.866746924902 1.007825032230
C -4.566733986732 3.680593035490 5.130453217522 12.000000000000
H -5.580984776980 5.355199132787 4.451601079552 1.007825032230
H -5.814828596163 2.560899338885 6.348799424778 1.007825032230
H -2.866760230998 4.243509902066 6.168531523726 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.01087 B = 0.00457 C = 0.00438 [cm^-1]
Rotational constants: A = 326.01405 B = 136.89849 C = 131.39112 [MHz]
Nuclear repulsion = 2081.308625594536352
Charge = 2
Multiplicity = 1
Electrons = 170
Nalpha = 85
Nbeta = 85
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 259
Number of basis functions: 673
Number of Cartesian functions: 770
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 8
Number of ECP primitives: 28
Number of ECP core electrons: 56
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: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 626410
Total Blocks = 4543
Max Points = 256
Max Functions = 464
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 13, 19-20, 22-24, 26, 28-30 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2, 6, 11, 14, 21, 27 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3, 5, 7, 9-10, 12, 18, 25 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4, 8 entry RH line 4152 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 15-17 entry F line 378 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 4.559 GiB; user supplied 19.402 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 19867
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 35.2020
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 589
Number of basis functions: 2005
Number of Cartesian functions: 2545
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 4.598 [GiB].
Minimum eigenvalue in the overlap matrix is 3.4896267314E-04.
Reciprocal condition number of the overlap matrix is 3.8309509456E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
-------------------------
Irrep Nso Nmo
-------------------------
A 673 673
-------------------------
Total 673 673
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -1357.06695006350719 -1.35707e+03 0.00000e+00
@DF-RKS iter 1: -1346.17665727438202 1.08903e+01 6.52615e-03 DIIS/ADIIS
@DF-RKS iter 2: -1092.59396596710394 2.53583e+02 3.52164e-02 DIIS/ADIIS
@DF-RKS iter 3: -1317.33136566736584 -2.24737e+02 1.45657e-02 DIIS/ADIIS
@DF-RKS iter 4: -1303.62078158929489 1.37106e+01 9.67449e-03 DIIS/ADIIS
@DF-RKS iter 5: -1292.45211940618742 1.11687e+01 1.19592e-02 DIIS/ADIIS
@DF-RKS iter 6: -1347.76220882569328 -5.53101e+01 6.23161e-03 DIIS/ADIIS
@DF-RKS iter 7: -1348.79977278571050 -1.03756e+00 5.92116e-03 DIIS/ADIIS
@DF-RKS iter 8: -1351.93434003494713 -3.13457e+00 4.64427e-03 DIIS/ADIIS
@DF-RKS iter 9: -1354.70972485371590 -2.77538e+00 3.77402e-03 DIIS/ADIIS
@DF-RKS iter 10: -1355.31683572792622 -6.07111e-01 3.27618e-03 DIIS/ADIIS
@DF-RKS iter 11: -1355.14588860636832 1.70947e-01 3.52221e-03 DIIS/ADIIS
@DF-RKS iter 12: -1349.28682400774346 5.85906e+00 5.37505e-03 DIIS/ADIIS
@DF-RKS iter 13: -1357.33048143770975 -8.04366e+00 1.48689e-03 DIIS/ADIIS
@DF-RKS iter 14: -1355.47866468844973 1.85182e+00 3.25581e-03 DIIS/ADIIS
@DF-RKS iter 15: -1356.23352143709826 -7.54857e-01 2.73516e-03 DIIS/ADIIS
@DF-RKS iter 16: -1356.43039783955896 -1.96876e-01 2.56353e-03 DIIS/ADIIS
@DF-RKS iter 17: -1356.61222376573573 -1.81826e-01 2.37743e-03 DIIS/ADIIS
@DF-RKS iter 18: -1357.10040728552417 -4.88184e-01 1.83321e-03 DIIS/ADIIS
@DF-RKS iter 19: -1356.11439367499497 9.86014e-01 2.12614e-03 DIIS/ADIIS
@DF-RKS iter 20: -1357.47137576650425 -1.35698e+00 1.13877e-03 DIIS/ADIIS
@DF-RKS iter 21: -1356.02680491778324 1.44457e+00 2.84064e-03 DIIS/ADIIS
@DF-RKS iter 22: -1357.40601470755360 -1.37921e+00 1.24883e-03 DIIS/ADIIS
@DF-RKS iter 23: -1352.34770188821994 5.05831e+00 4.48869e-03 DIIS/ADIIS
@DF-RKS iter 24: -1357.59975842407698 -5.25206e+00 8.34302e-04 DIIS/ADIIS
@DF-RKS iter 25: -1357.66354754614827 -6.37891e-02 5.58816e-04 DIIS/ADIIS
@DF-RKS iter 26: -1357.67750894662618 -1.39614e-02 4.98445e-04 DIIS/ADIIS
@DF-RKS iter 27: -1356.66903884221665 1.00847e+00 1.36394e-03 DIIS/ADIIS
@DF-RKS iter 28: -1357.71879067193072 -1.04975e+00 2.40202e-04 DIIS/ADIIS
@DF-RKS iter 29: -1357.72814024080571 -9.34957e-03 1.24871e-04 DIIS/ADIIS
@DF-RKS iter 30: -1356.68792156168774 1.04022e+00 1.34522e-03 DIIS/ADIIS
@DF-RKS iter 31: -1356.68155435082758 6.36721e-03 1.35568e-03 DIIS/ADIIS
@DF-RKS iter 32: -1356.68436673082647 -2.81238e-03 1.37001e-03 DIIS/ADIIS
@DF-RKS iter 33: -1356.68306196384242 1.30477e-03 1.35586e-03 DIIS/ADIIS
@DF-RKS iter 34: -1356.69216220913336 -9.10025e-03 1.33492e-03 DIIS/ADIIS
@DF-RKS iter 35: -1356.69151618994010 6.46019e-04 1.33705e-03 DIIS/ADIIS
@DF-RKS iter 36: -1356.69045700763718 1.05918e-03 1.33878e-03 DIIS/ADIIS
@DF-RKS iter 37: -1356.69181718958339 -1.36018e-03 1.33530e-03 DIIS/ADIIS
@DF-RKS iter 38: -1356.68728985709413 4.52733e-03 1.34388e-03 DIIS/ADIIS
@DF-RKS iter 39: -1356.67066365204619 1.66262e-02 1.37808e-03 DIIS/ADIIS
@DF-RKS iter 40: -1259.72889338847131 9.69418e+01 9.51089e-03 DIIS/ADIIS
@DF-RKS iter 41: -1355.82899365124786 -9.61001e+01 2.77081e-03 DIIS/ADIIS
@DF-RKS iter 42: -1357.14468261640741 -1.31569e+00 1.68313e-03 DIIS/ADIIS
@DF-RKS iter 43: -1356.97221529024819 1.72467e-01 1.94246e-03 DIIS/ADIIS
@DF-RKS iter 44: -1357.05381484233249 -8.15996e-02 1.81852e-03 DIIS/ADIIS
@DF-RKS iter 45: -1357.43084498416670 -3.77030e-01 1.19401e-03 DIIS/ADIIS
@DF-RKS iter 46: -1357.66869937898059 -2.37854e-01 5.15337e-04 DIIS/ADIIS
@DF-RKS iter 47: -1357.63404142832064 3.46580e-02 6.98915e-04 DIIS/ADIIS
@DF-RKS iter 48: -1357.69578966310473 -6.17482e-02 4.06125e-04 DIIS/ADIIS
@DF-RKS iter 49: -1357.67790724516794 1.78824e-02 5.00743e-04 DIIS/ADIIS
@DF-RKS iter 50: -1356.46526377990858 1.21264e+00 1.69122e-03 DIIS/ADIIS
@DF-RKS iter 51: -1357.72245391287629 -1.25719e+00 1.90968e-04 DIIS/ADIIS
@DF-RKS iter 52: -1356.63314401177263 1.08931e+00 1.43263e-03 DIIS/ADIIS
@DF-RKS iter 53: -1356.63960056260748 -6.45655e-03 1.41925e-03 DIIS/ADIIS
@DF-RKS iter 54: -1356.64240629097162 -2.80573e-03 1.42748e-03 DIIS/ADIIS
@DF-RKS iter 55: -1356.64459764201661 -2.19135e-03 1.41343e-03 DIIS/ADIIS
@DF-RKS iter 56: -1357.70891849852205 -1.06432e+00 3.15512e-04 DIIS/ADIIS
@DF-RKS iter 57: -1357.72267560735304 -1.37571e-02 1.99501e-04 DIIS/ADIIS
@DF-RKS iter 58: -1356.67265896733625 1.05002e+00 1.37535e-03 DIIS/ADIIS
@DF-RKS iter 59: -1356.81673119638776 -1.44072e-01 1.36513e-03 DIIS/ADIIS
@DF-RKS iter 60: -1357.72483776500349 -9.08107e-01 1.75575e-04 DIIS/ADIIS
@DF-RKS iter 61: -1356.69220641884340 1.03263e+00 1.33568e-03 DIIS/ADIIS
@DF-RKS iter 62: -1356.69741723774155 -5.21082e-03 1.32363e-03 DIIS/ADIIS
@DF-RKS iter 63: -1356.69815228277389 -7.35045e-04 1.32283e-03 DIIS/ADIIS
@DF-RKS iter 64: -1356.69911751650216 -9.65234e-04 1.32143e-03 DIIS/ADIIS
@DF-RKS iter 65: -1356.70419118424843 -5.07367e-03 1.30820e-03 DIIS/ADIIS
@DF-RKS iter 66: -1356.63243009912549 7.17611e-02 1.44908e-03 DIIS/ADIIS
@DF-RKS iter 67: -1356.65465162249143 -2.22215e-02 1.39530e-03 DIIS/ADIIS
@DF-RKS iter 68: -1356.67288201660836 -1.82304e-02 1.35201e-03 DIIS/ADIIS
@DF-RKS iter 69: -1356.70261877222924 -2.97368e-02 1.30423e-03 DIIS/ADIIS
@DF-RKS iter 70: -1356.71292157897074 -1.03028e-02 1.30384e-03 DIIS/ADIIS
@DF-RKS iter 71: -1260.13751008332383 9.65754e+01 9.41957e-03 DIIS/ADIIS
@DF-RKS iter 72: -1356.16104699139714 -9.60235e+01 2.66437e-03 DIIS/ADIIS
@DF-RKS iter 73: -1356.90037487084874 -7.39328e-01 2.06459e-03 DIIS/ADIIS
@DF-RKS iter 74: -1357.41759088042818 -5.17216e-0
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 69 | 27 | 15 | 128 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{143175700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Sunday, 22 December 2024 03:03AM
Process ID: 373
Host: openff-qca-qm-jw-393-6945f77c74-8nd9f
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 10, 1.0], [1, 2, 2.0], [2, 3, 1.0], [2, 57, 1.0], [3, 8, 1.0],
[3, 4, 2.0], [4, 5, 1.0], [4, 56, 1.0], [5, 6, 2.0], [5, 55, 1.0], [6, 7, 1.0],
[6, 51, 1.0], [7, 15, 1.0], [7, 8, 1.0], [8, 9, 2.0], [9, 14, 1.0], [9, 10, 1.0],
[10, 11, 2.0], [11, 12, 1.0], [11, 50, 1.0], [12, 13, 2.0], [12, 49, 1.0], [13, 14, 1.0],
[13, 45, 1.0], [14, 15, 1.0], [15, 17, 1.0], [15, 16, 1.0], [15, 20, 1.0], [15, 41, 1.0],
[16, 17, 2.0], [16, 19, 1.0], [17, 18, 1.0], [20, 24, 1.0], [20, 21, 2.0], [21, 22, 1.0],
[21, 37, 1.0], [22, 23, 2.0], [22, 36, 1.0], [23, 24, 1.0], [23, 29, 1.0], [24, 25, 1.0],
[25, 26, 1.0], [25, 27, 1.0], [25, 28, 1.0], [29, 33, 1.0], [29, 30, 2.0], [30, 31, 1.0],
[30, 35, 1.0], [31, 32, 2.0], [32, 33, 1.0], [33, 34, 1.0], [37, 38, 1.0], [37, 39, 1.0],
[37, 40, 1.0], [41, 42, 1.0], [41, 43, 1.0], [41, 44, 1.0], [45, 46, 1.0], [45, 47, 1.0],
[45, 48, 1.0], [51, 52, 1.0], [51, 53, 1.0], [51, 54, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][c:2]1[c:3]([c:4]2=[C:5]([C:6](=[C:7]([N:8]3[c:9]2[c:10]4[c:11]1=[C:12]([C:13](=[C:14]([N:15]4[Pt+2:16]35([C:18](=[C:17]5[H:20])[H:19])([C:21]6=[N+:22]([C:23](=[C:24]([N:25]6[C:26]([H:27])([H:28])[H:29])[C:30]7=[C:31]([N:32]=[N:33][N:34]7[H:35])[H:36])[H:37])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:44])[H:45])[C:46]([H:47])([H:48])[H:49])[H:50])[H:51])[C:52]([H:53])([H:54])[H:55])[H:56])[H:57])[H:58]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-9.468553640501938, 2.499278994833597, -5.176478494952168, -8.396283682595083,
1.514934122693763, -3.7148735820085235, -9.341046956734798, -0.6111734150781609,
-2.5640126417396836, -7.973973443923735, -1.8416797743896203, -0.5945979030446091,
-8.973372609445478, -3.943914316582931, 0.7300063127340686, -7.621892326149301,
-4.95100796293204, 2.7046671657075656, -5.237450086771077, -3.9549851824397253,
3.416233200938078, -4.151010873662585, -2.0851870633106198, 2.024167868098493,
-5.526636183075131, -0.9668704889732791, 0.10586616027149112, -4.513690434331312,
1.1998002153120626, -1.1459818850352448, -5.9894901926881525, 2.488842507237372,
-2.9876892775891477, -5.010754548339368, 4.764176639251389, -3.9935450565902086,
-2.745383979363234, 5.697778786961977, -3.092559441473907, -1.3323281120239825,
4.343113712130589, -1.282527832125839, -2.1624242558628173, 2.060066000355946,
-0.4230551121638048, -0.21261916225514538, -0.7134600806720098, 1.9040417615369105,
-1.0975475657757392, 1.4272769764174267, 5.493769530404059, 0.3079827490090173,
-0.40456532458410177, 6.005094465456451, 1.3668608015259838, -1.6023843105054285,
7.281293445207892, -2.350985854410165, 3.039364060694733, 5.587437558519664,
3.383092524639045, 0.09083879723755887, 0.7563781587097844, 5.519913656591528,
0.8553113957254004, 2.0190163973780697, 7.486964089100443, 1.1461269703167447,
0.36435527585304545, 6.627949063132665, 0.5594610886349717, -2.0428065709250887,
4.073133146703428, -0.06718588334887918, -1.7328648298265295, 2.4696643309746262,
-1.0443553787460138, -3.7767483650354663, 0.7744595787732726, -1.912696611663587,
-2.953802157162247, 3.505074742846694, -2.5015170644006854, -4.833580296086529,
1.8941075887707841, 0.4826283494238683, -5.056055037969651, 7.986336110872007,
0.4683965365759553, -4.386601490527329, 7.250905432552362, 0.5952221864851936,
-6.9572225682987465, 9.332661438921638, 0.44421979930152733, -8.420907763790234,
11.34344818863608, 0.3296641694953345, -6.969333907390715, 10.571213829244222,
0.2665995594484094, -4.55340021242191, 11.910673273698455, 0.10019065239719245,
-3.174514751263945, 5.394653633402523, 0.8107041277014365, -7.800210141940639,
9.33563959161265, 1.7734322818841486, 0.9962779365986506, 5.807406786952493,
1.373077814392815, 4.738909842759421, 7.739072254772356, 2.038455029823648,
5.069125932504051, 4.476764983135407, 2.8361955179796374, 5.349387055303701,
5.5301950683374805, -0.3691966499197143, 5.826659937945783, 1.3829942876044057,
-4.335640611305604, 2.696786354014035, 1.2074262810582763, -5.199948403040294,
0.8111833081829403, 3.3645364992781706, -4.2685859638291355, 3.2754050315845453,
0.23466871401408684, -5.344959616856556, 4.0741081152269665, 1.0390886776901362,
5.521743813382266, -0.28037689400464444, 0.7176042931450566, 7.552269334096948,
0.026113764580918422, 2.599320392964716, 5.389840095025639, -1.653744900676594,
1.6420183094280494, 4.682134415546443, 1.5121274385859746, -2.022672880414341,
7.513365374667541, -3.750004568941488, -6.084664115009989, 5.804739078604663,
-5.416887733406507, -4.094840328645868, -5.008922559008703, 5.780055971708674,
-2.555894054100363, -3.8712888992159176, 6.545952385927729, -5.571547480225946,
-5.126632519221146, 7.241002963167577, -3.4486575256681173, -6.9674869161921285,
5.476300818905706, -8.391193163324429, -6.50347842117336, 3.822706193486303,
-10.827197693908376, -4.695867738569611, 0.22189017926644242, -11.173719190181636,
-1.3762572680769531, -3.121937124173583],
'id': 127962278,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][c:2]1[c:3]([c:4]2=[C:5]([C:6](=[C:7]([N:8]3[c:9]2[c:10]4[c:11]1=[C:12]([C:13](=[C:14]([N:15]4[Pt+2:16]35([C:18](=[C:17]5[H:20])[H:19])([C:21]6=[N+:22]([C:23](=[C:24]([N:25]6[C:26]([H:27])([H:28])[H:29])[C:30]7=[C:31]([N:32]=[N:33][N:34]7[H:35])[H:36])[H:37])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:44])[H:45])[C:46]([H:47])([H:48])[H:49])[H:50])[H:51])[C:52]([H:53])([H:54])[H:55])[H:56])[H:57])[H:58]',
'molecular_formula': 'C24H26N7Pt',
'molecule_hash': '61ae685b190008c434c2cac3758d68eb3683805b'},
'molecular_charge': 3.0,
'molecular_multiplicity': 1,
'name': 'C24H26N7Pt',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'Pt', 'C', 'C',
'H', 'H', 'C', 'N', 'C', 'C', 'N', 'C', 'H', 'H', 'H', 'C', 'C', 'N', 'N', 'N', 'H', 'H', 'H',
'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H',
'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmppt6r9fuk_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-jw-393-6945f77c74-8nd9f
*** at Sun Dec 22 03:03:14 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 19-20, 27-29, 35-37, 39-41, 43-45, 47-51, 53-58 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2-7, 9-14, 17-18, 21, 23-24, 26, 30-31, 38, 42, 46, 52 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 8, 15, 22, 25, 32-34 entry N line 156 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 16 entry PT line 2634 (ECP: line 3700) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 3, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -9.468553640502 2.499278994834 -5.176478494952 1.007825032230
C -8.396283682595 1.514934122694 -3.714873582009 12.000000000000
C -9.341046956735 -0.611173415078 -2.564012641740 12.000000000000
C -7.973973443924 -1.841679774390 -0.594597903045 12.000000000000
C -8.973372609445 -3.943914316583 0.730006312734 12.000000000000
C -7.621892326149 -4.951007962932 2.704667165708 12.000000000000
C -5.237450086771 -3.954985182440 3.416233200938 12.000000000000
N -4.151010873663 -2.085187063311 2.024167868098 14.003074004430
C -5.526636183075 -0.966870488973 0.105866160271 12.000000000000
C -4.513690434331 1.199800215312 -1.145981885035 12.000000000000
C -5.989490192688 2.488842507237 -2.987689277589 12.000000000000
C -5.010754548339 4.764176639251 -3.993545056590 12.000000000000
C -2.745383979363 5.697778786962 -3.092559441474 12.000000000000
C -1.332328112024 4.343113712131 -1.282527832126 12.000000000000
N -2.162424255863 2.060066000356 -0.423055112164 14.003074004430
PT -0.212619162255 -0.713460080672 1.904041761537 194.964791700000
C -1.097547565776 1.427276976417 5.493769530404 12.000000000000
C 0.307982749009 -0.404565324584 6.005094465456 12.000000000000
H 1.366860801526 -1.602384310505 7.281293445208 1.007825032230
H -2.350985854410 3.039364060695 5.587437558520 1.007825032230
C 3.383092524639 0.090838797238 0.756378158710 12.000000000000
N 5.519913656592 0.855311395725 2.019016397378 14.003074004430
C 7.486964089100 1.146126970317 0.364355275853 12.000000000000
C 6.627949063133 0.559461088635 -2.042806570925 12.000000000000
N 4.073133146703 -0.067185883349 -1.732864829827 14.003074004430
C 2.469664330975 -1.044355378746 -3.776748365035 12.000000000000
H 0.774459578773 -1.912696611664 -2.953802157162 1.007825032230
H 3.505074742847 -2.501517064401 -4.833580296087 1.007825032230
H 1.894107588771 0.482628349424 -5.056055037970 1.007825032230
C 7.986336110872 0.468396536576 -4.386601490527 12.000000000000
C 7.250905432552 0.595222186485 -6.957222568299 12.000000000000
N 9.332661438922 0.444219799302 -8.420907763790 14.003074004430
N 11.343448188636 0.329664169495 -6.969333907391 14.003074004430
N 10.571213829244 0.266599559448 -4.553400212422 14.003074004430
H 11.910673273698 0.100190652397 -3.174514751264 1.007825032230
H 5.394653633403 0.810704127701 -7.800210141941 1.007825032230
H 9.335639591613 1.773432281884 0.996277936599 1.007825032230
C 5.807406786952 1.373077814393 4.738909842759 12.000000000000
H 7.739072254772 2.038455029824 5.069125932504 1.007825032230
H 4.476764983135 2.836195517980 5.349387055304 1.007825032230
H 5.530195068337 -0.369196649920 5.826659937946 1.007825032230
C 1.382994287604 -4.335640611306 2.696786354014 12.000000000000
H 1.207426281058 -5.199948403040 0.811183308183 1.007825032230
H 3.364536499278 -4.268585963829 3.275405031585 1.007825032230
H 0.234668714014 -5.344959616857 4.074108115227 1.007825032230
C 1.039088677690 5.521743813382 -0.280376894005 12.000000000000
H 0.717604293145 7.552269334097 0.026113764581 1.007825032230
H 2.599320392965 5.389840095026 -1.653744900677 1.007825032230
H 1.642018309428 4.682134415546 1.512127438586 1.007825032230
H -2.022672880414 7.513365374668 -3.750004568941 1.007825032230
H -6.084664115010 5.804739078605 -5.416887733407 1.007825032230
C -4.094840328646 -5.008922559009 5.780055971709 12.000000000000
H -2.555894054100 -3.871288899216 6.545952385928 1.007825032230
H -5.571547480226 -5.126632519221 7.241002963168 1.007825032230
H -3.448657525668 -6.967486916192 5.476300818906 1.007825032230
H -8.391193163324 -6.503478421173 3.822706193486 1.007825032230
H -10.827197693908 -4.695867738570 0.221890179266 1.007825032230
H -11.173719190182 -1.376257268077 -3.121937124174 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00674 B = 0.00302 C = 0.00252 [cm^-1]
Rotational constants: A = 202.16956 B = 90.41756 C = 75.57619 [MHz]
Nuclear repulsion = 3542.410445216556582
Charge = 3
Multiplicity = 1
Electrons = 234
Nalpha = 117
Nbeta = 117
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 459
Number of basis functions: 1157
Number of Cartesian functions: 1318
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 4
Number of ECP primitives: 10
Number of ECP core electrons: 60
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: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 1177266
Total Blocks = 8059
Max Points = 256
Max Functions = 724
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 19-20, 27-29, 35-37, 39-41, 43-45, 47-51, 53-58 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2-7, 9-14, 17-18, 21, 23-24, 26, 30-31, 38, 42, 46, 52 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 8, 15, 22, 25, 32-34 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 16 entry PT line 8324 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 19.776 GiB; user supplied 19.776 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 20250
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 36.2923
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 976
Number of basis functions: 3034
Number of Cartesian functions: 3648
Spherical Harmonics?: true
Max angular momentum: 6
Cached 25.0% of DFT collocation blocks in 3.575 [GiB].
Minimum eigenvalue in the overlap matrix is 3.4774510022E-06.
Reciprocal condition number of the overlap matrix is 3.2037076536E-07.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 1157 1157
-------------------------
Total 1157 1157
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -1432.59706531953657 -1.43260e+03 0.00000e+00
@DF-RKS iter 1: -1418.22812801320470 1.43689e+01 3.85244e-03 ADIIS/DIIS
@DF-RKS iter 2: -939.46086121890175 4.78767e+02 2.37316e-02 ADIIS/DIIS
@DF-RKS iter 3: -1275.05944956376470 -3.35599e+02 1.61687e-02 ADIIS/DIIS
@DF-RKS iter 4: -1397.54564423167062 -1.22486e+02 7.47004e-03 ADIIS/DIIS
@DF-RKS iter 5: -1419.66598500883765 -2.21203e+01 3.84014e-03 ADIIS/DIIS
@DF-RKS iter 6: -1370.77411658293136 4.88919e+01 6.18270e-03 ADIIS/DIIS
@DF-RKS iter 7: -1427.67423829869699 -5.69001e+01 2.05951e-03 ADIIS/DIIS
@DF-RKS iter 8: -1382.38198074258071 4.52923e+01 5.92325e-03 ADIIS/DIIS
@DF-RKS iter 9: -1430.93824833340386 -4.85563e+01 1.28746e-03 ADIIS/DIIS
@DF-RKS iter 10: -1430.83076771065407 1.07481e-01 1.15209e-03 ADIIS/DIIS
@DF-RKS iter 11: -1431.96535169111803 -1.13458e+00 7.20418e-04 ADIIS/DIIS
@DF-RKS iter 12: -1432.05671143846712 -9.13597e-02 5.54995e-04 ADIIS/DIIS
@DF-RKS iter 13: -1432.20455760808954 -1.47846e-01 4.20255e-04 ADIIS/DIIS
@DF-RKS iter 14: -1432.32996891776429 -1.25411e-01 2.69850e-04 ADIIS/DIIS
@DF-RKS iter 15: -1431.51384913596507 8.16120e-01 7.23203e-04 ADIIS/DIIS
@DF-RKS iter 16: -1432.37267034043839 -8.58821e-01 1.10849e-04 ADIIS/DIIS
@DF-RKS iter 17: -1432.36887965586243 3.79068e-03 1.20028e-04 ADIIS/DIIS
@DF-RKS iter 18: -1432.31804894276866 5.08307e-02 2.66995e-04 ADIIS/DIIS
@DF-RKS iter 19: -1432.37835571184155 -6.03068e-02 6.33153e-05 DIIS
@DF-RKS iter 20: -1431.55180156215943 8.26554e-01 7.18569e-04 ADIIS/DIIS
@DF-RKS iter 21: -1431.57438673657703 -2.25852e-02 7.14121e-04 ADIIS/DIIS
@DF-RKS iter 22: -1432.38125718254037 -8.06870e-01 5.88936e-05 DIIS
@DF-RKS iter 23: -1432.38287433552250 -1.61715e-03 3.06278e-05 DIIS
@DF-RKS iter 24: -1432.38263372741994 2.40608e-04 3.19903e-05 DIIS
@DF-RKS iter 25: -1432.38362665727232 -9.92930e-04 1.97584e-05 DIIS
@DF-RKS iter 26: -1431.55391236167816 8.29714e-01 7.23549e-04 ADIIS/DIIS
@DF-RKS iter 27: -1431.55564729646335 -1.73493e-03 7.23359e-04 ADIIS/DIIS
@DF-RKS iter 28: -1431.55563996155433 7.33491e-06 7.23267e-04 ADIIS/DIIS
@DF-RKS iter 29: -1432.35325297105192 -7.97613e-01 1.66834e-04 ADIIS/DIIS
@DF-RKS iter 30: -1432.38366908103967 -3.04161e-02 1.96954e-05 DIIS
@DF-RKS iter 31: -1432.38355558348530 1.13498e-04 1.86912e-05 DIIS
@DF-RKS iter 32: -1432.38364368832208 -8.81048e-05 1.70122e-05 DIIS
@DF-RKS iter 33: -1432.38364312970930 5.58613e-07 1.70065e-05 DIIS
@DF-RKS iter 34: -1432.38338738518269 2.55745e-04 2.08907e-05 DIIS
@DF-RKS iter 35: -1432.38365577327954 -2.68388e-04 1.60670e-05 DIIS
@DF-RKS iter 36: -1432.38366569476375 -9.92148e-06 1.63944e-05 DIIS
@DF-RKS iter 37: -1432.38362978917849 3.59056e-05 1.69244e-05 DIIS
@DF-RKS iter 38: -1432.38361803320322 1.17560e-05 1.69958e-05 DIIS
@DF-RKS iter 39: -1432.38371391879582 -9.58856e-05 1.49244e-05 DIIS
@DF-RKS iter 40: -1431.55691156947569 8.26802e-01 7.22753e-04 ADIIS/DIIS
@DF-RKS iter 41: -1431.82443996539973 -2.67528e-01 6.90743e-04 ADIIS/DIIS
@DF-RKS iter 42: -1431.54530410497682 2.79136e-01 7.30314e-04 ADIIS/DIIS
@DF-RKS iter 43: -1431.54982670919867 -4.52260e-03 7.32678e-04 ADIIS/DIIS
@DF-RKS iter 44: -1431.55186006516806 -2.03336e-03 7.33903e-04 ADIIS/DIIS
@DF-RKS iter 45: -1431.54399857937119 7.86149e-03 7.32523e-04 ADIIS/DIIS
@DF-RKS iter 46: -1431.64569252367573 -1.01694e-01 7.31692e-04 ADIIS/DIIS
@DF-RKS iter 47: -1431.63809855103182 7.59397e-03 7.29832e-04 ADIIS/DIIS
@DF-RKS iter 48: -1431.88321859201187 -2.45120e-01 6.69611e-04 ADIIS/DIIS
@DF-RKS iter 49: -1432.38361271058284 -5.00394e-01 1.82886e-05 DIIS
@DF-RKS iter 50: -1432.35110307758896 3.25096e-02 1.79007e-04 ADIIS/DIIS
@DF-RKS iter 51: -1432.38230029952888 -3.11972e-02 3.84349e-05 DIIS
@DF-RKS iter 52: -1432.32223831533474 6.00620e-02 2.45034e-04 ADIIS/DIIS
@DF-RKS iter 53: -1432.37877915516287 -5.65408e-02 6.55558e-05 DIIS
@DF-RKS iter 54: -1432.38382288091088 -5.04373e-03 1.21337e-05 DIIS
@DF-RKS iter 55: -1432.38368442323576 1.38458e-04 1.53147e-05 DIIS
@DF-RKS iter 56: -1432.38363764647102 4.67768e-05 1.64707e-05 DIIS
@DF-RKS iter 57: -1432.38369887036606 -6.12239e-05 1.50217e-05 DIIS
@DF-RKS iter 58: -1432.38374524928213 -4.63789e-05 1.34434e-05 DIIS
@DF-RKS iter 59: -1431.55478962872758 8.28956e-01 7.23444e-04 ADIIS/DIIS
@DF-RKS iter 60: -1432.38368113438878 -8.28892e-01 1.54481e-05 DIIS
@DF-RKS iter 61: -1432.38382077512483 -1.39641e-04 1.16903e-05 DIIS
@DF-RKS iter 62: -1432.38367179780289 1.48977e-04 1.52085e-05 DIIS
@DF-RKS iter 63: -1431.58611090199474 7.97561e-01 7.18544e-04 ADIIS/DIIS
@DF-RKS iter 64: -1431.57122343388460 1.48875e-02 7.20856e-04 ADIIS/DIIS
@DF-RKS iter 65: -1431.55846086880433 1.27626e-02 7.22713e-04 ADIIS/DIIS
@DF-RKS iter 66: -1431.56206358471991 -3.60272e-03 7.22411e-04 ADIIS/DIIS
@DF-RKS iter 67: -1431.55595152158139 6.11206e-03 7.26190e-04 ADIIS/DIIS
@DF-RKS iter 68: -1431.60182160343106 -4.58701e-02 7.20709e-04 ADIIS/DIIS
@DF-RKS iter 69: -1431.57919838313251 2.26232e-02 7.19538e-04 ADIIS/DIIS
@DF-RKS iter 70: -1431.58243474684309 -3.23636e-03 7.19559e-04 ADIIS/DIIS
@DF-RKS iter 71: -1431.61272786957375 -3.02931e-02 7.13646e-04 ADIIS/DIIS
@DF-RKS iter 72: -1431.54406503335281 6.86628e-02 7.26193e-04 ADIIS/DIIS
@DF-RKS iter 73: -1422.65786728396074 8.88620e+00 3.04088e-03 ADIIS/DIIS
@DF-RKS iter 74: -1432.05758233976439 -9.39972e+00 6.28066e-04 ADIIS/DIIS
@DF-RKS iter 75: -1432.21341268267224 -1.55830e-01 4.23174e-04 ADIIS/DIIS
@DF-RKS iter 76: -1432.29247291657089 -7.90602e-02 2.80863e-04 ADIIS/DIIS
@DF-RKS iter 77: -1432.30047933150991 -8.00641e-03 3.06749e-04 ADIIS/DIIS
@DF-RKS iter 78: -1432.33070128508871 -3.02220e-02 2.14947e-04 ADIIS/DIIS
@DF-RKS iter 79: -1432.36382221354552 -3.31209e-02 1.49899e-04 ADIIS/DIIS
@DF-RKS iter 80: -1432.05817931136517 3.05643e-01 4.86759e-04 ADIIS/DIIS
@DF-RKS iter 81: -1432.37893615646726 -3.20757e-01 7.77005e-05 DIIS
@DF-RKS iter 82: -1431.59248817501430 7.86448e-01 7.09509e-04 ADIIS/DIIS
@DF-RKS iter 83: -1431.52492607881004 6.75621e-02 7.32610e-04 ADIIS/DIIS
@DF-RKS iter 84: -1431.81911441036164 -2.94188e-01 6.51551e-04 ADIIS/DIIS
@DF-RKS iter 85: -1432.35811851876133 -5.39004e-01 1.35416e-04 ADIIS/DIIS
@DF-RKS iter 86: -1432.37671815757813 -1.85996e-02 8.69728e-05 DIIS
@DF-RKS iter 87: -1432.37886080815042 -2.14265e-03 6.79271e-05 DIIS
@DF-RKS iter 88: -1432.37646372051086 2.39709e-03 7.41387e-05 DIIS
@DF-RKS iter 89: -1432.38073873740268 -4.27502e-03 5.59195e-05 DIIS
@DF-RKS iter 90: -1432.38137719938209 -6.38462e-04 4.72185e-05 DIIS
@DF-RKS iter 91: -1432.13184040156420 2.49537e-01 4.53813e-04 ADIIS/DIIS
@DF-RKS iter 92: -1432.38203590532748 -2.50196e-01 4.28593e-05 DIIS
@DF-RKS iter 93: -1432.38285372848009 -8.17823e-04 3.15933e-05 DIIS
@DF-RKS iter 94: -1431.53424398416951 8.48610e-01 7.33931e-04 ADIIS/DIIS
@DF-RKS iter 95: -1431.57348954160420 -3.92456e-02 7.22658e-04 ADIIS/DIIS
@DF-RKS iter 96: -1432.37685297494113 -8.03363e-01 7.70403e-05 DIIS
@DF-RKS iter 97: -1432.28017429780266 9.66787e-02 3.22673e-04 ADIIS/DIIS
@DF-RKS iter 98: -1432.38332011796774 -1.03146e-01 2.54562e-05 DIIS
@DF-RKS iter 99: -1432.38361214541169 -2.92027e-04 1.95702e-05 DIIS
@DF-RKS iter 100: -1432.38309883133434 5.13314e-04 2.60033e-05 DIIS
@DF-RKS iter 101: -1432.38353488184816 -4.36051e-04 1.99840e-05 DIIS
@DF-RKS iter 102: -1432.38341151609166 1.23366e-04 2.15094e-05 DIIS
@DF-RKS iter 103: -1432.38355168902626 -1.40173e-04 1.87924e-05 DIIS
@DF-RKS iter 104: -1432.38360179740948 -5.01084e-05 1.74076e-05 DIIS
@DF-RKS iter 105: -1432.38381311323337 -2.11316e-04 1.21379e-05 DIIS
@DF-RKS iter 106: -1432.38351510487178 2.98008e-04 1.93353e-05 DIIS
@DF-RKS iter 107: -1431.55722959753075 8.26286e-01 7.24279e-04 ADIIS/DIIS
@DF-RKS iter 108: -1431.55803611768943 -8.06520e-04 7.23989e-04 ADIIS/DIIS
@DF-RKS iter 109: -1431.56116867955984 -3.13256e-03 7.23360e-04 ADIIS/DIIS
@DF-RKS iter 110: -1431.55544945470501 5.71922e-03 7.25262e-04 ADIIS/DIIS
@DF-RKS iter 111: -1431.55740706570850 -1.95761e-03 7.23209e-04 ADIIS/DIIS
@DF-RKS iter 112: -1431.55603823670435 1.36883e-03 7.24077e-04 ADIIS/DIIS
@DF-RKS iter 113: -1431.59938162056619 -4.33434e-02 7.17400e-04 ADIIS/DIIS
@DF-RKS iter 114: -1431.58591810045391 1.34635e-02 7.19075e-04 ADIIS/DIIS
@DF-RKS iter 115: -1431.56278217956219 2.31359e-02 7.22238e-04 ADIIS/DIIS
@DF-RKS iter 116: -1431.54196432571575 2.08179e-02 7.31817e-04 ADIIS/DIIS
@DF-RKS iter 117: -1403.77443198674223 2.77675e+01 4.90733e-03 ADIIS/DIIS
@DF-RKS iter 118: -1429.70012682845345 -2.59257e+01 1.38706e-03 ADIIS/DIIS
@DF-RKS iter 119: -1432.01671898274049 -2.31659e+00 6.92941e-04 ADIIS/DIIS
@DF-RKS iter 120: -1432.22126351350926 -2.04545e-01 4.01145e-04 ADIIS/DIIS
@DF-RKS iter 121: -1432.20331321830281 1.79503e-02 3.69342e-04 ADIIS/DIIS
@DF-RKS iter 122: -1432.27042652712112 -6.71133e-02 3.30218e-04 ADIIS/DIIS
@DF-RKS iter 123: -1432.33130048604517 -6.08740e-02 2.63361e-04 ADIIS/DIIS
@DF-RKS iter 124: -1432.33817224865493 -6.87176e-03 2.10500e-04 ADIIS/DIIS
@DF-RKS iter 125: -1432.34978845877754 -1.16162e-02 1.97117e-04 ADIIS/DIIS
@DF-RKS iter 126: -1432.37495292076801 -2.51645e-02 9.48549e-05 DIIS
@DF-RKS iter 127: -1431.49700935612395 8.77944e-01 7.45992e-04 ADIIS/DIIS
@DF-RKS iter 128: -1431.52748689250120 -3.04775e-02 7.28657e-04 ADIIS/DIIS
@DF-RKS iter 129: -1431.52342111408257 4.06578e-03 7.31066e-04 ADIIS/DIIS
@DF-RKS iter 130: -1431.55564176188841 -3.22206e-02 7.24221e-04 ADIIS/DIIS
@DF-RKS iter 131: -1432.37503016322216 -8.19388e-01 1.07926e-04 ADIIS/DIIS
@DF-RKS iter 132: -1431.52888780807302 8.46142e-01 7.39495e-04 ADIIS/DIIS
@DF-RKS iter 133: -1432.36594061506912 -8.37053e-01 1.13346e-04 ADIIS/DIIS
@DF-RKS iter 134: -1432.37834863536682 -1.24080e-02 7.41621e-05 DIIS
@DF-RKS iter 135: -1431.55826517281412 8.20083e-01 7.23297e-04 ADIIS/DIIS
@DF-RKS iter 136: -1431.82211913739525 -2.63854e-01 6.45499e-04 ADIIS/DIIS
@DF-RKS iter 137: -1431.62850006184794 1.93619e-01 7.05304e-04 ADIIS/DIIS
@DF-RKS iter 138: -1431.73993704460941 -1.11437e-01 6.78965e-04 ADIIS/DIIS
@DF-RKS iter 139: -1431.57344291970276 1.66494e-01 7.18754e-04 ADIIS/DIIS
@DF-RKS iter 140: -1431.84969454654697 -2.76252e-01 6.45375e-04 ADIIS/DIIS
@DF-RKS iter 141: -1431.56491171346624 2.84783e-01 7.11614e-04 ADIIS/DIIS
@DF-RKS iter 142: -1431.55694417912059 7.96753e-03 7.05306e-04 ADIIS/DIIS
@DF-RKS iter 143: -1432.16245712851355 -6.05513e-01 4.39586e-04 ADIIS/DIIS
@DF-RKS iter 144: -1431.99925247828219 1.63205e-01 5.44593e-04 ADIIS/DIIS
@DF-RKS iter 145: -1432.16355988797636 -1.64307e-01 4.77268e-04 ADIIS/DIIS
@DF-RKS iter 146: -1432.30710501413614 -1.43545e-01 2.67813e-04 ADIIS/DIIS
@DF-RKS iter 147: -1432.34117350603265 -3.40685e-02 1.87404e-04 ADIIS/DIIS
@DF-RKS iter 148: -1432.37147855625381 -3.03051e-02 1.08414e-04 ADIIS/DIIS
@DF-RKS iter 149: -1432.36179093721785 9.68762e-03 1.32654e-04 ADIIS/DIIS
@DF-RKS iter 150: -1432.37882360793856 -1.70327e-02 7.49048e-05 DIIS
@DF-RKS iter 151: -1431.56351096761955 8.15313e-01 7.39674e-04 ADIIS/DIIS
@DF-RKS iter 152: -1431.54166301614578 2.18480e-02 7.42843e-04 ADIIS/DIIS
@DF-RKS iter 153: -1432.37839024903474 -8.36727e-01 7.94174e-05 DIIS
@DF-RKS iter 154: -1432.08327788167185 2.95112e-01 5.58609e-04 ADIIS/DIIS
@DF-RKS iter 155: -1432.38174495932594 -2.98467e-01 5.48680e-05 DIIS
@DF-RKS iter 156: -1432.38239233364993 -6.47374e-04 3.62416e-05 DIIS
@DF-RKS iter 157: -1432.38332189324592 -9.29560e-04 2.78625e-05 DIIS
@DF-RKS iter 158: -1432.38340149162468 -7.95984e-05 2.60874e-05 DIIS
@DF-RKS iter 159: -1432.38306959921397 3.31892e-04 2.86364e-05 DIIS
@DF-RKS iter 160: -1432.38373428875639 -6.64690e-04 1.64584e-05 DIIS
@DF-RKS iter 161: -1432.38307153164374 6.62757e-04 2.54598e-05 DIIS
@DF-RKS iter 162: -1431.54832859725730 8.34743e-01 7.27825e-04 ADIIS/DIIS
@DF-RKS iter 163: -1431.54903529564172 -7.06698e-04 7.27505e-04 ADIIS/DIIS
@DF-RKS iter 164: -1431.54826980892540 7.65487e-04 7.26329e-04 ADIIS/DIIS
@DF-RKS iter 165: -1431.54805429421685 2.15515e-04 7.26820e-04 ADIIS/DIIS
@DF-RKS iter 166: -1431.54077670804872 7.27759e-03 7.27324e-04 ADIIS/DIIS
@DF-RKS iter 167: -1431.54619365402186 -5.41695e-03 7.26642e-04 ADIIS/DIIS
@DF-RKS iter 168: -1431.54398281933459 2.21083e-03 7.27023e-04 ADIIS/DIIS
@DF-RKS iter 169: -1431.54427555384132 -2.92735e-04 7.29087e-04 ADIIS/DIIS
@DF-RKS iter 170: -1431.54710831673583 -2.83276e-03 7.28863e-04 ADIIS/DIIS
@DF-RKS iter 171: -1431.54700367208238 1.04645e-04 7.27196e-04 ADIIS/DIIS
@DF-RKS iter 172: -1410.13188466510474 2.14151e+01 4.00628e-03 ADIIS/DIIS
@DF-RKS iter 173: -1428.06167697852311 -1.79298e+01 2.03699e-03 ADIIS/DIIS
@DF-RKS iter 174: -1431.87447999328015 -3.81280e+00 7.91888e-04 ADIIS/DIIS
@DF-RKS iter 175: -1432.08634043764005 -2.11860e-01 5.75948e-04 ADIIS/DIIS
@DF-RKS iter 176: -1432.21196008193056 -1.25620e-01 4.23472e-04 ADIIS/DIIS
@DF-RKS iter 177: -1432.25049754180236 -3.85375e-02 3.73193e-04 ADIIS/DIIS
@DF-RKS iter 178: -1432.32047041761621 -6.99729e-02 2.32454e-04 ADIIS/DIIS
@DF-RKS iter 179: -1432.35596527000098 -3.54949e-02 1.68382e-04 ADIIS/DIIS
@DF-RKS iter 180: -1432.34661362755628 9.35164e-03 1.80479e-04 ADIIS/DIIS
@DF-RKS iter 181: -1431.54515329952142 8.01460e-01 7.21062e-04 ADIIS/DIIS
@DF-RKS iter 182: -1431.61034868400839 -6.51954e-02 7.03799e-04 ADIIS/DIIS
@DF-RKS iter 183: -1431.73319919051255 -1.22851e-01 6.76777e-04 ADIIS/DIIS
@DF-RKS iter 184: -1432.37189182057091 -6.38693e-01 1.08060e-04 ADIIS/DIIS
@DF-RKS iter 185: -1432.38011356606830 -8.22175e-03 6.58841e-05 DIIS
@DF-RKS iter 186: -1432.38292012079887 -2.80655e-03 3.31972e-05 DIIS
@DF-RKS iter 187: -1432.38075432660594 2.16579e-03 5.37028e-05 DIIS
@DF-RKS iter 188: -1432.38301481790427 -2.26049e-03 2.93121e-05 DIIS
@DF-RKS iter 189: -1432.38361957238180 -6.04754e-04 1.89237e-05 DIIS
@DF-RKS iter 190: -1432.38347657212216 1.43000e-04 2.07419e-05 DIIS
@DF-RKS iter 191: -1432.38359504262803 -1.18471e-04 1.90749e-05 DIIS
@DF-RKS iter 192: -1432.38354377407200 5.12686e-05 1.85404e-05 DIIS
@DF-RKS iter 193: -1432.38330037869446 2.43395e-04 2.31158e-05 DIIS
@DF-RKS iter 194: -1431.54381164732149 8.39489e-01 7.29808e-04 ADIIS/DIIS
@DF-RKS iter 195: -1432.37626643022463 -8.32455e-01 8.15550e-05 DIIS
@DF-RKS iter 196: -1431.55531201902932 8.20954e-01 7.23147e-04 ADIIS/DIIS
@DF-RKS iter 197: -1431.57240513543979 -1.70931e-02 7.21347e-04 ADIIS/DIIS
@DF-RKS iter 198: -1432.38363859266678 -8.11233e-01 1.68718e-05 DIIS
@DF-RKS iter 199: -1432.38359111685554 4.74758e-05 1.80466e-05 DIIS
@DF-RKS iter 200: -1432.38371915115340 -1.28034e-04 1.54406e-05 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{143175826}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Sunday, 22 December 2024 02:46AM
Process ID: 649
Host: openff-qca-qm-jw-393-6945f77c74-5qvmx
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 8, 1.0], [1, 2, 1.0], [1, 26, 1.0], [2, 3, 1.0], [3, 7, 1.0],
[3, 11, 1.0], [3, 4, 1.0], [3, 24, 1.0], [4, 5, 1.0], [5, 6, 1.0], [5, 19, 1.0],
[5, 20, 1.0], [6, 7, 1.0], [7, 8, 1.0], [7, 9, 1.0], [7, 17, 1.0], [9, 10, 1.0],
[10, 11, 1.0], [10, 12, 1.0], [10, 13, 1.0], [13, 14, 1.0], [13, 15, 1.0], [13, 16, 1.0],
[17, 18, 1.0], [20, 21, 1.0], [20, 22, 1.0], [20, 23, 1.0], [24, 25, 1.0], [26, 27, 1.0],
[26, 28, 1.0], [26, 29, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh+:8]23([O:7][C:6]([O:5][Rh+:4]2([O:3]1)([O:12][C:11]([O:10]3)([H:13])[C:14]([F:15])([F:16])[F:17])[O:25][H:26])([H:20])[C:21]([H:22])([H:23])[H:24])[O:18][H:19])[C:27]([H:28])([H:29])[H:30]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [3.1552837021862286, 3.7448441914721395, -2.7387746263026758, 3.5981330445744972,
3.421884558527547, -0.7179775082296419, 1.5688585974217486, 4.19821840793412,
0.7481112240434826, -1.2615134106481973, 2.059559652368623, 1.3339210333459521,
-2.9072770452411985, -0.1009269211785773, 3.6718808346102616, -2.5513831478663875,
-2.6656876017092066, 3.937090820099151, -0.19867336410758302, -3.505012879153108,
2.9256242467109095, 2.2025332345608915, -1.241585117878323, 1.71674491711697,
4.103783696176153, 0.8159026576440167, -0.4342670647017353, 0.6605122367628404,
-2.585042975305598, -1.9375561496005855, -0.8778721052298201, -1.2033540482895422,
-3.0289910078863134, -1.914752465901988, 0.8517882149954102, -2.252162663666263,
-1.4968491847183671, -1.7352529057287436, -4.978106805003133, -3.1819221877695703,
-3.4885785838956704, -9.90136207091122, -4.782379648922161, -1.7442004633465282,
-9.860577046156791, -3.886174686071526, -5.655319291568831, -9.265170045434296,
-0.9415629527111962, -3.0675386624085825, -10.566299710673533, 3.768168337923828,
-0.4014086874712627, 4.736487624657544, 3.095340424313687, 1.0783322598586014,
5.622751793517758, -4.038500345622575, -3.6732284455542454, 2.847127293891861,
-2.6960277331373894, -3.4442346550273673, 6.729029872571709, -4.5390949816680655,
-2.8634848599130414, 7.473354778336017, -1.176157423329643, -2.5394611784354733,
7.8007069302833685, -2.524041184769446, -5.503039571470836, 6.8556601308871254,
-4.046519401372899, 4.258785286874291, 0.9073073970077328, -4.705863068100235,
4.151748622189772, -0.820030379255055, 5.984212468065214, 4.939345889096905,
-0.014301909607926953, 5.547558746685183, 6.951172980676844, -0.20620682495497245,
7.50019243426802, 4.436609783539183, -1.3267320757404293, 6.541987424235756,
4.509164343162742, 1.925382611019438],
'id': 127962211,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:9][Rh+:8]23([O:7][C:6]([O:5][Rh+:4]2([O:3]1)([O:12][C:11]([O:10]3)([H:13])[C:14]([F:15])([F:16])[F:17])[O:25][H:26])([H:20])[C:21]([H:22])([H:23])[H:24])[O:18][H:19])[C:27]([H:28])([H:29])[H:30]',
'molecular_formula': 'C6F3H11O8Rh2',
'molecule_hash': 'a5684eabe5f294e78475838bfe553be22460c1a7'},
'molecular_charge': 2.0,
'molecular_multiplicity': 1,
'name': 'C6F3H11O8Rh2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'O', 'Rh', 'O', 'C', 'O', 'Rh', 'O', 'O', 'C', 'O', 'H', 'C', 'F', 'F', 'F', 'O',
'H', 'H', 'C', 'H', 'H', 'H', 'O', 'H', 'C', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpsfug9hw4_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-jw-393-6945f77c74-5qvmx
*** at Sun Dec 22 02:46:27 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 13, 19-20, 22-24, 26, 28-30 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2, 6, 11, 14, 21, 27 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3, 5, 7, 9-10, 12, 18, 25 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4, 8 entry RH line 1867 (ECP: line 3234) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 15-17 entry F line 222 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 3.155283702186 3.744844191472 -2.738774626303 1.007825032230
C 3.598133044574 3.421884558528 -0.717977508230 12.000000000000
O 1.568858597422 4.198218407934 0.748111224043 15.994914619570
RH -1.261513410648 2.059559652369 1.333921033346 102.905498000000
O -2.907277045241 -0.100926921179 3.671880834610 15.994914619570
C -2.551383147866 -2.665687601709 3.937090820099 12.000000000000
O -0.198673364108 -3.505012879153 2.925624246711 15.994914619570
RH 2.202533234561 -1.241585117878 1.716744917117 102.905498000000
O 4.103783696176 0.815902657644 -0.434267064702 15.994914619570
O 0.660512236763 -2.585042975306 -1.937556149601 15.994914619570
C -0.877872105230 -1.203354048290 -3.028991007886 12.000000000000
O -1.914752465902 0.851788214995 -2.252162663666 15.994914619570
H -1.496849184718 -1.735252905729 -4.978106805003 1.007825032230
C -3.181922187770 -3.488578583896 -9.901362070911 12.000000000000
F -4.782379648922 -1.744200463347 -9.860577046157 18.998403162730
F -3.886174686072 -5.655319291569 -9.265170045434 18.998403162730
F -0.941562952711 -3.067538662409 -10.566299710674 18.998403162730
O 3.768168337924 -0.401408687471 4.736487624658 15.994914619570
H 3.095340424314 1.078332259859 5.622751793518 1.007825032230
H -4.038500345623 -3.673228445554 2.847127293892 1.007825032230
C -2.696027733137 -3.444234655027 6.729029872572 12.000000000000
H -4.539094981668 -2.863484859913 7.473354778336 1.007825032230
H -1.176157423330 -2.539461178435 7.800706930283 1.007825032230
H -2.524041184769 -5.503039571471 6.855660130887 1.007825032230
O -4.046519401373 4.258785286874 0.907307397008 15.994914619570
H -4.705863068100 4.151748622190 -0.820030379255 1.007825032230
C 5.984212468065 4.939345889097 -0.014301909608 12.000000000000
H 5.547558746685 6.951172980677 -0.206206824955 1.007825032230
H 7.500192434268 4.436609783539 -1.326732075740 1.007825032230
H 6.541987424236 4.509164343163 1.925382611019 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.01078 B = 0.00462 C = 0.00444 [cm^-1]
Rotational constants: A = 323.26942 B = 138.54028 C = 133.21477 [MHz]
Nuclear repulsion = 2082.563348198095809
Charge = 2
Multiplicity = 1
Electrons = 170
Nalpha = 85
Nbeta = 85
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 259
Number of basis functions: 673
Number of Cartesian functions: 770
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 8
Number of ECP primitives: 28
Number of ECP core electrons: 56
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: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 625957
Total Blocks = 4505
Max Points = 256
Max Functions = 457
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 13, 19-20, 22-24, 26, 28-30 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2, 6, 11, 14, 21, 27 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3, 5, 7, 9-10, 12, 18, 25 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4, 8 entry RH line 4152 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 15-17 entry F line 378 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 4.575 GiB; user supplied 19.363 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 19827
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 34.9737
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 589
Number of basis functions: 2005
Number of Cartesian functions: 2545
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 4.637 [GiB].
Minimum eigenvalue in the overlap matrix is 3.5222274577E-04.
Reciprocal condition number of the overlap matrix is 3.8461705108E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
-------------------------
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 69 | 0 | 89 | 81 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Sunday, 22 December 2024 12:54PM
Process ID: 181
Host: openff-qca-qm-jw-393-6945f77c74-74r4q
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 4, 1.0], [1, 2, 1.0], [1, 24, 1.0], [2, 3, 1.0], [2, 22, 1.0],
[2, 23, 1.0], [3, 12, 1.0], [3, 4, 1.0], [3, 7, 1.0], [4, 5, 1.0], [4, 6, 1.0],
[7, 8, 2.0], [7, 9, 1.0], [9, 10, 1.0], [10, 11, 1.0], [10, 14, 1.0], [10, 18, 1.0],
[11, 12, 1.0], [12, 13, 2.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 1.0], [18, 19, 1.0],
[18, 20, 1.0], [18, 21, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([C:5]([C:4]2([C:3]1([H:23])[H:24])[C:8](=[O:9])[O:10][Pt:11]([O:12][C:13]2=[O:14])([N+:15]([H:16])([H:17])[H:18])[N+:19]([H:20])([H:21])[H:22])([H:6])[H:7])[H:25]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.222853204463874, 1.7499447086971993, 1.8910485275406785, -6.82219206298205,
0.3439274367678327, 1.3185610987128882, -4.493651208894643, 0.06575262067442969,
3.169944929366311, -2.3558888183813003, 0.17962321879037868, 1.1655506598448064,
-4.938365669951672, 1.1512653405834208, -0.6520353595383436, -4.750922795652327,
3.1774339647867027, -1.0215524809334056, -4.764922600685104, -0.034837591822717034,
-2.354364016786105, -0.48826676018781784, 2.274475262733808, 1.0104292319235946,
-0.3126565965863538, 3.964299119201006, 2.538342041256306, 1.0045090781902788,
2.359288154617979, -1.0688694184493894, 3.6786315293829897, -0.2355704949684265,
-1.137478531171448, 1.0854719483364044, -2.8186477284316056, -0.1521628831148703,
-1.2920169244530275, -2.4152170926753995, 0.4067701839990735, -2.836036804088507,
-4.143487048479534, 0.3207479912926106, 6.027261549869867, -3.3573074796853435,
-1.2930690083428418, 7.204431201904339, -3.439550024242687, -2.8368301523775705,
4.8840763986460045, -4.935745394977324, -1.3660991736771562, 7.118438042677805,
-3.535969590770012, 0.3119503905126758, 6.380672898175795, 2.408630916102409,
-2.284218573518976, 6.623904559875285, 3.761231662609508, -0.9053390796695147,
8.147812558062471, 1.7303097290881946, -2.7179347349429688, 5.721922614992393,
3.3314173144516777, -3.8656527913235084, -4.3879272740776, 1.7018051581397537,
4.43296171487041, -4.513263945765515, -1.783768616551105, 4.124886067784623,
-7.698167723943871, -1.4993035246407675, 0.9644133767424067],
'id': 127962255,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([C:5]([C:4]2([C:3]1([H:23])[H:24])[C:8](=[O:9])[O:10][Pt:11]([O:12][C:13]2=[O:14])([N+:15]([H:16])([H:17])[H:18])[N+:19]([H:20])([H:21])[H:22])([H:6])[H:7])[H:25]',
'molecular_formula': 'C6H12N2O4Pt',
'molecule_hash': 'cf986024f73a4c4481a3e5be317546ca2cf448aa'},
'molecular_charge': 2.0,
'molecular_multiplicity': 1,
'name': 'C6H12N2O4Pt',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'C', 'C', 'C', 'H', 'H', 'C', 'O', 'O', 'Pt', 'O', 'C', 'O', 'N', 'H', 'H', 'H',
'N', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp_zsj0z87_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-jw-393-6945f77c74-74r4q
*** at Sun Dec 22 12:54:29 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 6-7, 16-18, 20-25 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2-5, 8, 13 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 9-10, 12, 14 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 11 entry PT line 2634 (ECP: line 3700) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 15, 19 entry N line 156 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -8.222853204464 1.749944708697 1.891048527541 1.007825032230
C -6.822192062982 0.343927436768 1.318561098713 12.000000000000
C -4.493651208895 0.065752620674 3.169944929366 12.000000000000
C -2.355888818381 0.179623218790 1.165550659845 12.000000000000
C -4.938365669952 1.151265340583 -0.652035359538 12.000000000000
H -4.750922795652 3.177433964787 -1.021552480933 1.007825032230
H -4.764922600685 -0.034837591823 -2.354364016786 1.007825032230
C -0.488266760188 2.274475262734 1.010429231924 12.000000000000
O -0.312656596586 3.964299119201 2.538342041256 15.994914619570
O 1.004509078190 2.359288154618 -1.068869418449 15.994914619570
PT 3.678631529383 -0.235570494968 -1.137478531171 194.964791700000
O 1.085471948336 -2.818647728432 -0.152162883115 15.994914619570
C -1.292016924453 -2.415217092675 0.406770183999 12.000000000000
O -2.836036804089 -4.143487048480 0.320747991293 15.994914619570
N 6.027261549870 -3.357307479685 -1.293069008343 14.003074004430
H 7.204431201904 -3.439550024243 -2.836830152378 1.007825032230
H 4.884076398646 -4.935745394977 -1.366099173677 1.007825032230
H 7.118438042678 -3.535969590770 0.311950390513 1.007825032230
N 6.380672898176 2.408630916102 -2.284218573519 14.003074004430
H 6.623904559875 3.761231662610 -0.905339079670 1.007825032230
H 8.147812558062 1.730309729088 -2.717934734943 1.007825032230
H 5.721922614992 3.331417314452 -3.865652791324 1.007825032230
H -4.387927274078 1.701805158140 4.432961714870 1.007825032230
H -4.513263945766 -1.783768616551 4.124886067785 1.007825032230
H -7.698167723944 -1.499303524641 0.964413376742 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.04047 B = 0.00958 C = 0.00828 [cm^-1]
Rotational constants: A = 1213.26941 B = 287.21122 C = 248.14785 [MHz]
Nuclear repulsion = 1029.727787155243504
Charge = 2
Multiplicity = 1
Electrons = 110
Nalpha = 55
Nbeta = 55
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 194
Number of basis functions: 484
Number of Cartesian functions: 550
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 4
Number of ECP primitives: 10
Number of ECP core electrons: 60
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: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 523926
Total Blocks = 3815
Max Points = 256
Max Functions = 391
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 6-7, 16-18, 20-25 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2-5, 8, 13 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 9-10, 12, 14 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 11 entry PT line 8324 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 15, 19 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 2.010 GiB; user supplied 20.286 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 20772
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 18.7684
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 417
Number of basis functions: 1355
Number of Cartesian functions: 1673
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 3.714 [GiB].
Minimum eigenvalue in the overlap matrix is 4.3214442863E-05.
Reciprocal condition number of the overlap matrix is 4.0820796507E-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 484 484
-------------------------
Total 484 484
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -765.11960262962145 -7.65120e+02 0.00000e+00
@DF-RKS iter 1: -753.52332316607112 1.15963e+01 8.55390e-03 ADIIS/DIIS
@DF-RKS iter 2: -407.90293998046127 3.45620e+02 4.08105e-02 ADIIS/DIIS
@DF-RKS iter 3: -693.31112386686959 -2.85408e+02 2.26463e-02 ADIIS/DIIS
@DF-RKS iter 4: -750.76196208043632 -5.74508e+01 1.08032e-02 ADIIS/DIIS
@DF-RKS iter 5: -744.27532700065535 6.48664e+00 1.03519e-02 ADIIS/DIIS
@DF-RKS iter 6: -762.74562782185603 -1.84703e+01 4.63602e-03 ADIIS/DIIS
@DF-RKS iter 7: -763.21184081225351 -4.66213e-01 4.07835e-03 ADIIS/DIIS
@DF-RKS iter 8: -764.45982269100693 -1.24798e+00 2.56885e-03 ADIIS/DIIS
@DF-RKS iter 9: -764.51142172415393 -5.15990e-02 2.60166e-03 ADIIS/DIIS
@DF-RKS iter 10: -764.61522506090523 -1.03803e-01 2.39029e-03 ADIIS/DIIS
@DF-RKS iter 11: -765.19059973309049 -5.75375e-01 1.12480e-03 ADIIS/DIIS
@DF-RKS iter 12: -765.14131154322843 4.92882e-02 1.16841e-03 ADIIS/DIIS
@DF-RKS iter 13: -765.28863397596695 -1.47322e-01 8.09218e-04 ADIIS/DIIS
@DF-RKS iter 14: -765.29423269440304 -5.59872e-03 7.18146e-04 ADIIS/DIIS
@DF-RKS iter 15: -765.23728612578748 5.69466e-02 8.19945e-04 ADIIS/DIIS
@DF-RKS iter 16: -765.36347900075066 -1.26193e-01 2.22822e-04 ADIIS/DIIS
@DF-RKS iter 17: -765.35872483802507 4.75416e-03 2.96868e-04 ADIIS/DIIS
@DF-RKS iter 18: -765.13083190593625 2.27893e-01 1.16649e-03 ADIIS/DIIS
@DF-RKS iter 19: -765.32981626602600 -1.98984e-01 5.04233e-04 ADIIS/DIIS
@DF-RKS iter 20: -765.36936697171291 -3.95507e-02 1.09386e-04 ADIIS/DIIS
@DF-RKS iter 21: -765.35398155185317 1.53854e-02 3.27535e-04 ADIIS/DIIS
@DF-RKS iter 22: -765.35210822015756 1.87333e-03 3.03082e-04 ADIIS/DIIS
@DF-RKS iter 23: -765.36667950689753 -1.45713e-02 1.74292e-04 ADIIS/DIIS
@DF-RKS iter 24: -765.36988177836236 -3.20227e-03 9.05394e-05 DIIS
@DF-RKS iter 25: -765.36786479152340 2.01699e-03 1.41886e-04 ADIIS/DIIS
@DF-RKS iter 26: -765.36863028537982 -7.65494e-04 1.25217e-04 ADIIS/DIIS
@DF-RKS iter 27: -765.36550395801862 3.12633e-03 1.81685e-04 ADIIS/DIIS
@DF-RKS iter 28: -765.36659374752878 -1.08979e-03 1.62716e-04 ADIIS/DIIS
@DF-RKS iter 29: -765.36563526035354 9.58487e-04 1.80632e-04 ADIIS/DIIS
@DF-RKS iter 30: -765.36792803266394 -2.29277e-03 1.35081e-04 ADIIS/DIIS
@DF-RKS iter 31: -765.35851004295102 9.41799e-03 2.74009e-04 ADIIS/DIIS
@DF-RKS iter 32: -765.34365347771904 1.48566e-02 4.07667e-04 ADIIS/DIIS
@DF-RKS iter 33: -765.11230387300884 2.31350e-01 1.18036e-03 ADIIS/DIIS
@DF-RKS iter 34: -765.09983526787312 1.24686e-02 1.20986e-03 ADIIS/DIIS
@DF-RKS iter 35: -765.18417613790268 -8.43409e-02 1.01956e-03 ADIIS/DIIS
@DF-RKS iter 36: -765.36919040347971 -1.85014e-01 1.22337e-04 ADIIS/DIIS
@DF-RKS iter 37: -765.36371873882922 5.47166e-03 2.37249e-04 ADIIS/DIIS
@DF-RKS iter 38: -765.36861197392557 -4.89324e-03 1.21881e-04 ADIIS/DIIS
@DF-RKS iter 39: -765.36755668862133 1.05529e-03 1.45318e-04 ADIIS/DIIS
@DF-RKS iter 40: -765.36899833395842 -1.44165e-03 1.11626e-04 ADIIS/DIIS
@DF-RKS iter 41: -765.36922393065686 -2.25597e-04 1.08318e-04 ADIIS/DIIS
@DF-RKS iter 42: -765.17922816998419 1.89996e-01 1.05222e-03 ADIIS/DIIS
@DF-RKS iter 43: -765.31425957445958 -1.35031e-01 6.01338e-04 ADIIS/DIIS
@DF-RKS iter 44: -765.36886728068066 -5.46077e-02 1.17699e-04 ADIIS/DIIS
@DF-RKS iter 45: -765.37040178989378 -1.53451e-03 6.75474e-05 DIIS
@DF-RKS iter 46: -765.37050670367739 -1.04914e-04 5.90545e-05 DIIS
@DF-RKS iter 47: -765.37020233365058 3.04370e-04 8.07445e-05 DIIS
@DF-RKS iter 48: -765.37068397894654 -4.81645e-04 4.87546e-05 DIIS
@DF-RKS iter 49: -765.37077507915387 -9.11002e-05 4.35549e-05 DIIS
@DF-RKS iter 50: -765.09252524210945 2.78250e-01 1.23104e-03 ADIIS/DIIS
@DF-RKS iter 51: -765.37000941208157 -2.77484e-01 8.12630e-05 DIIS
@DF-RKS iter 52: -765.36750550398131 2.50391e-03 1.42046e-04 ADIIS/DIIS
@DF-RKS iter 53: -765.37084465307919 -3.33915e-03 3.78250e-05 DIIS
@DF-RKS iter 54: -765.37086213919144 -1.74861e-05 3.38201e-05 DIIS
@DF-RKS iter 55: -765.11878073100070 2.52081e-01 1.18232e-03 ADIIS/DIIS
@DF-RKS iter 56: -765.36574396537640 -2.46963e-01 1.79124e-04 ADIIS/DIIS
@DF-RKS iter 57: -765.37039917841184 -4.65521e-03 6.09526e-05 DIIS
@DF-RKS iter 58: -765.13043342662991 2.39966e-01 1.16119e-03 ADIIS/DIIS
@DF-RKS iter 59: -765.36422149822693 -2.33788e-01 2.03368e-04 ADIIS/DIIS
@DF-RKS iter 60: -765.37102871689433 -6.80722e-03 1.52549e-05 DIIS
@DF-RKS iter 61: -765.37072134817845 3.07369e-04 4.39570e-05 DIIS
@DF-RKS iter 62: -765.37080444730407 -8.30991e-05 3.84489e-05 DIIS
@DF-RKS iter 63: -765.37098935217375 -1.84905e-04 2.24676e-05 DIIS
@DF-RKS iter 64: -765.37006152038225 9.27832e-04 7.47642e-05 DIIS
@DF-RKS iter 65: -765.37025300878588 -1.91488e-04 6.81956e-05 DIIS
@DF-RKS iter 66: -765.37027428313627 -2.12744e-05 6.63051e-05 DIIS
@DF-RKS iter 67: -765.37042425871516 -1.49976e-04 5.93601e-05 DIIS
@DF-RKS iter 68: -765.37009939511540 3.24864e-04 7.31985e-05 DIIS
@DF-RKS iter 69: -765.36977404637651 3.25349e-04 8.48869e-05 DIIS
@DF-RKS iter 70: -765.37066714714558 -8.93101e-04 4.77400e-05 DIIS
@DF-RKS iter 71: -765.19700513289354 1.73662e-01 9.82609e-04 ADIIS/DIIS
@DF-RKS iter 72: -765.37094918272624 -1.73944e-01 2.57910e-05 DIIS
@DF-RKS iter 73: -765.36939452012348 1.55466e-03 9.87762e-05 DIIS
@DF-RKS iter 74: -765.14700739695002 2.22387e-01 1.10555e-03 ADIIS/DIIS
@DF-RKS iter 75: -765.19101303192406 -4.40056e-02 1.02986e-03 ADIIS/DIIS
@DF-RKS iter 76: -765.35331861025315 -1.62306e-01 3.30666e-04 ADIIS/DIIS
@DF-RKS iter 77: -765.29031693132993 6.30017e-02 6.71989e-04 ADIIS/DIIS
@DF-RKS iter 78: -765.29628654865462 -5.96962e-03 6.46173e-04 ADIIS/DIIS
@DF-RKS iter 79: -765.35236858054452 -5.60820e-02 3.19204e-04 ADIIS/DIIS
@DF-RKS iter 80: -765.31527858478330 3.70900e-02 5.56823e-04 ADIIS/DIIS
@DF-RKS iter 81: -765.36996512595033 -5.46865e-02 7.98022e-05 DIIS
@DF-RKS iter 82: -765.37105229279007 -1.08717e-03 7.15874e-06 DIIS
@DF-RKS iter 83: -765.37034149176009 7.10801e-04 6.39616e-05 DIIS
@DF-RKS iter 84: -765.37101856145887 -6.77070e-04 1.64994e-05 DIIS
@DF-RKS iter 85: -765.37105589032217 -3.73289e-05 5.42369e-06 DIIS
@DF-RKS iter 86: -765.37004734797370 1.00854e-03 7.61367e-05 DIIS
@DF-RKS iter 87: -765.36682525253525 3.22210e-03 1.53203e-04 ADIIS/DIIS
@DF-RKS iter 88: -765.36779684879616 -9.71596e-04 1.34195e-04 ADIIS/DIIS
@DF-RKS iter 89: -765.36830991945851 -5.13071e-04 1.23408e-04 ADIIS/DIIS
@DF-RKS iter 90: -765.36998429394998 -1.67437e-03 7.77978e-05 DIIS
@DF-RKS iter 91: -765.31782273424142 5.21616e-02 5.44019e-04 ADIIS/DIIS
@DF-RKS iter 92: -765.21271660574155 1.05106e-01 9.39328e-04 ADIIS/DIIS
@DF-RKS iter 93: -765.10123090796640 1.11486e-01 1.20508e-03 ADIIS/DIIS
@DF-RKS iter 94: -765.35826745615782 -2.57037e-01 2.80117e-04 ADIIS/DIIS
@DF-RKS iter 95: -765.36957311723609 -1.13057e-02 9.14495e-05 DIIS
@DF-RKS iter 96: -765.37059689762623 -1.02378e-03 5.21987e-05 DIIS
@DF-RKS iter 97: -765.36604218491038 4.55471e-03 1.73698e-04 ADIIS/DIIS
@DF-RKS iter 98: -765.36954603532820 -3.50385e-03 9.19046e-05 DIIS
@DF-RKS iter 99: -765.37010252741834 -5.56492e-04 7.35114e-05 DIIS
@DF-RKS iter 100: -765.36925988974122 8.42638e-04 1.00087e-04 ADIIS/DIIS
@DF-RKS iter 101: -765.36932925910696 -6.93694e-05 9.83843e-05 DIIS
@DF-RKS iter 102: -765.32699357385980 4.23357e-02 4.90962e-04 ADIIS/DIIS
@DF-RKS iter 103: -765.34916885202597 -2.21753e-02 3.41940e-04 ADIIS/DIIS
@DF-RKS iter 104: -765.33722485969793 1.19440e-02 4.28361e-04 ADIIS/DIIS
@DF-RKS iter 105: -765.36943392624460 -3.22091e-02 9.42681e-05 DIIS
@DF-RKS iter 106: -765.37025669515640 -8.22769e-04 6.74475e-05 DIIS
@DF-RKS iter 107: -765.37062594442102 -3.69249e-04 5.03251e-05 DIIS
@DF-RKS iter 108: -765.10403486686675 2.66591e-01 1.20731e-03 ADIIS/DIIS
@DF-RKS iter 109: -765.37103150135044 -2.66997e-01 1.33501e-05 DIIS
@DF-RKS iter 110: -765.36333461883203 7.69688e-03 2.04470e-04 ADIIS/DIIS
@DF-RKS iter 111: -765.36707150806228 -3.73689e-03 1.47940e-04 ADIIS/DIIS
@DF-RKS iter 112: -765.35647081600337 1.06007e-02 2.80738e-04 ADIIS/DIIS
@DF-RKS iter 113: -765.36167840568032 -5.20759e-03 2.25261e-04 ADIIS/DIIS
@DF-RKS iter 114: -765.36994622607790 -8.26782e-03 7.94078e-05 DIIS
@DF-RKS iter 115: -765.37104424649021 -1.09802e-03 9.34349e-06 DIIS
@DF-RKS iter 116: -765.37066828463480 3.75962e-04 4.72752e-05 DIIS
@DF-RKS iter 117: -765.37100500365204 -3.36719e-04 1.80803e-05 DIIS
@DF-RKS iter 118: -765.37103257607487 -2.75724e-05 1.28697e-05 DIIS
@DF-RKS iter 119: -765.33189814554623 3.91344e-02 4.64649e-04 ADIIS/DIIS
@DF-RKS iter 120: -765.36541244460136 -3.35143e-02 1.84852e-04 ADIIS/DIIS
@DF-RKS iter 121: -765.36990587490016 -4.49343e-03 8.11611e-05 DIIS
@DF-RKS iter 122: -765.36969823535082 2.07640e-04 8.76327e-05 DIIS
@DF-RKS iter 123: -765.36949500793935 2.03227e-04 9.35512e-05 DIIS
@DF-RKS iter 124: -765.36995795774124 -4.62950e-04 7.89937e-05 DIIS
@DF-RKS iter 125: -765.37031854485622 -3.60587e-04 6.49723e-05 DIIS
@DF-RKS iter 126: -765.37097686084269 -6.58316e-04 2.20285e-05 DIIS
@DF-RKS iter 127: -765.37099964055494 -2.27797e-05 1.87081e-05 DIIS
@DF-RKS iter 128: -765.35682234226124 1.41773e-02 2.95609e-04 ADIIS/DIIS
@DF-RKS iter 129: -765.35555039287226 1.27195e-03 3.08970e-04 ADIIS/DIIS
@DF-RKS iter 130: -765.09990814651485 2.55642e-01 1.21175e-03 ADIIS/DIIS
@DF-RKS iter 131: -765.36462552082708 -2.64717e-01 1.97408e-04 ADIIS/DIIS
@DF-RKS iter 132: -765.13874827338077 2.25877e-01 1.14506e-03 ADIIS/DIIS
@DF-RKS iter 133: -765.35710281458842 -2.18355e-01 2.92667e-04 ADIIS/DIIS
@DF-RKS iter 134: -765.37049297738474 -1.33902e-02 5.71953e-05 DIIS
@DF-RKS iter 135: -765.36860367321481 1.88930e-03 1.16552e-04 ADIIS/DIIS
@DF-RKS iter 136: -765.37054758947318 -1.94392e-03 5.36495e-05 DIIS
@DF-RKS iter 137: -765.37067641913370 -1.28830e-04 4.65018e-05 DIIS
@DF-RKS iter 138: -765.37105580450100 -3.79385e-04 5.37971e-06 DIIS
@DF-RKS iter 139: -765.36778237286637 3.27343e-03 1.39954e-04 ADIIS/DIIS
@DF-RKS iter 140: -765.37019300897737 -2.41064e-03 7.14632e-05 DIIS
@DF-RKS iter 141: -765.36969943191320 4.93577e-04 8.96590e-05 DIIS
@DF-RKS iter 142: -765.36719686503523 2.50257e-03 1.52277e-04 ADIIS/DIIS
@DF-RKS iter 143: -765.14179163566644 2.25405e-01 1.13945e-03 ADIIS/DIIS
@DF-RKS iter 144: -765.36893014270106 -2.27139e-01 1.12363e-04 ADIIS/DIIS
@DF-RKS iter 145: -765.36618707653520 2.74307e-03 1.71053e-04 ADIIS/DIIS
@DF-RKS iter 146: -765.33092170275268 3.52654e-02 5.00742e-04 ADIIS/DIIS
@DF-RKS iter 147: -765.37105443612745 -4.01327e-02 5.87517e-06 DIIS
@DF-RKS iter 148: -765.36923735335029 1.81708e-03 1.03751e-04 ADIIS/DIIS
@DF-RKS iter 149: -765.22560581039784 1.43632e-01 9.01572e-04 ADIIS/DIIS
@DF-RKS iter 150: -765.36739228416764 -1.41786e-01 1.42824e-04 ADIIS/DIIS
@DF-RKS iter 151: -765.36305709944941 4.33518e-03 2.08885e-04 ADIIS/DIIS
@DF-RKS iter 152: -765.36962137645219 -6.56428e-03 9.00739e-05 DIIS
@DF-RKS iter 153: -765.36213396087783 7.48742e-03 2.20786e-04 ADIIS/DIIS
@DF-RKS iter 154: -765.35953966007685 2.59430e-03 2.49998e-04 ADIIS/DIIS
@DF-RKS iter 155: -765.37068359977138 -1.11439e-02 4.63806e-05 DIIS
@DF-RKS iter 156: -765.37081042648936 -1.26827e-04 3.82109e-05 DIIS
@DF-RKS iter 157: -765.36902112565485 1.78930e-03 1.06634e-04 ADIIS/DIIS
@DF-RKS iter 158: -765.35716966585505 1.18515e-02 2.92088e-04 ADIIS/DIIS
@DF-RKS iter 159: -765.36855080087730 -1.13811e-02 1.22106e-04 ADIIS/DIIS
@DF-RKS iter 160: -765.36600574348108 2.54506e-03 1.74364e-04 ADIIS/DIIS
@DF-RKS iter 161: -765.35996421635514 6.04153e-03 2.45958e-04 ADIIS/DIIS
@DF-RKS iter 162: -765.11480824893954 2.45156e-01 1.17497e-03 ADIIS/DIIS
@DF-RKS iter 163: -765.37040789619437 -2.55600e-01 6.02711e-05 DIIS
@DF-RKS iter 164: -765.37066697107639 -2.59075e-04 4.69768e-05 DIIS
@DF-RKS iter 165: -765.37064305832780 2.39127e-05 4.94185e-05 DIIS
@DF-RKS iter 166: -765.37054048775315 1.02571e-04 5.40895e-05 DIIS
@DF-RKS iter 167: -765.36790813584321 2.63235e-03 1.37316e-04 ADIIS/DIIS
@DF-RKS iter 168: -765.35903035643389 8.87778e-03 2.71423e-04 ADIIS/DIIS
@DF-RKS iter 169: -765.36890551223041 -9.87516e-03 1.13176e-04 ADIIS/DIIS
@DF-RKS iter 170: -765.37004855178509 -1.14304e-03 7.71926e-05 DIIS
@DF-RKS iter 171: -765.12115606787245 2.48892e-01 1.17789e-03 ADIIS/DIIS
@DF-RKS iter 172: -765.36035817118295 -2.39202e-01 2.41875e-04 ADIIS/DIIS
@DF-RKS iter 173: -765.22197943862443 1.38379e-01 9.46743e-04 ADIIS/DIIS
@DF-RKS iter 174: -765.36966200902077 -1.47683e-01 9.05298e-05 DIIS
@DF-RKS iter 175: -765.36979097979588 -1.28971e-04 8.65490e-05 DIIS
@DF-RKS iter 176: -765.36951834123579 2.72639e-04 9.55426e-05 DIIS
@DF-RKS iter 177: -765.36980007507054 -2.81734e-04 8.62155e-05 DIIS
@DF-RKS iter 178: -765.37094379849759 -1.14372e-03 2.56922e-05 DIIS
@DF-RKS iter 179: -765.36968509579367 1.25870e-03 9.01094e-05 DIIS
@DF-RKS iter 180: -765.36429420590161 5.39089e-03 2.02325e-04 ADIIS/DIIS
@DF-RKS iter 181: -765.35067132810627 1.36229e-02 3.54996e-04 ADIIS/DIIS
@DF-RKS iter 182: -765.35968509889699 -9.01377e-03 2.63606e-04 ADIIS/DIIS
@DF-RKS iter 183: -765.36224693717622 -2.56184e-03 2.31416e-04 ADIIS/DIIS
@DF-RKS iter 184: -765.34984950979697 1.23974e-02 3.62326e-04 ADIIS/DIIS
@DF-RKS iter 185: -765.34832611670265 1.52339e-03 3.75339e-04 ADIIS/DIIS
@DF-RKS iter 186: -765.32962852388039 1.86976e-02 5.08335e-04 ADIIS/DIIS
@DF-RKS iter 187: -765.37081587795342 -4.11874e-02 3.77642e-05 DIIS
@DF-RKS iter 188: -765.36829787800366 2.51800e-03 1.28279e-04 ADIIS/DIIS
@DF-RKS iter 189: -765.11181198571012 2.56486e-01 1.18624e-03 ADIIS/DIIS
@DF-RKS iter 190: -765.37078194948140 -2.58970e-01 4.66842e-05 DIIS
@DF-RKS iter 191: -765.37097007407260 -1.88125e-04 2.27026e-05 DIIS
@DF-RKS iter 192: -765.37101108289266 -4.10088e-05 1.73604e-05 DIIS
@DF-RKS iter 193: -765.37104459750606 -3.35146e-05 1.02156e-05 DIIS
@DF-RKS iter 194: -765.37101369186519 3.09056e-05 1.68933e-05 DIIS
@DF-RKS iter 195: -765.37105781790990 -4.41260e-05 4.73538e-06 DIIS
@DF-RKS iter 196: -765.37083045040424 2.27368e-04 3.62431e-05 DIIS
@DF-RKS iter 197: -765.37003069512991 7.99755e-04 7.59607e-05 DIIS
@DF-RKS iter 198: -765.37023142081205 -2.00726e-04 6.82485e-05 DIIS
@DF-RKS iter 199: -765.36871484193784 1.51658e-03 1.14153e-04 ADIIS/DIIS
@DF-RKS iter 200: -765.18327566438302 1.85439e-01 1.01852e-03 ADIIS/DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{143175693}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Sunday, 22 December 2024 12:43PM
Process ID: 169
Host: openff-qca-qm-jw-393-6945f77c74-mpp6n
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'connectivity': [[0, 1, 1.0], [1, 5, 1.0], [1, 2, 1.0], [1, 18, 1.0], [2, 3, 1.0], [3, 4, 1.0],
[3, 12, 1.0], [3, 14, 1.0], [3, 16, 1.0], [4, 5, 1.0], [4, 6, 1.0], [4, 8, 1.0],
[4, 10, 1.0], [6, 7, 1.0], [8, 9, 1.0], [10, 11, 1.0], [12, 13, 1.0], [14, 15, 1.0],
[16, 17, 1.0], [18, 19, 1.0], [18, 20, 1.0], [18, 21, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:6][Rh+:5]([Rh+:4]([O:3]1)([O:13][H:14])([O:15][H:16])[O:17][H:18])([O:7][H:8])([O:9][H:10])[O:11][H:12])[C:19]([H:20])([H:21])[H:22]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [0.6510555143512885, 2.3484263842567437, -4.120577318567922, 0.9019304570989493,
2.420042298970948, -1.9439880891486354, -1.4302788880014021, 2.2741319509667837,
-1.0005861110356002, -2.1211040205614418, -0.3915089738452901, 1.813929967182492,
1.0469210529335213, -2.918452579584643, -1.0003076063893956, 2.5882053602377857,
0.5838703411161176, -1.4675035488763062, 4.022047040461375, -4.713008229705001,
-1.5970658054785996, 5.606080197146319, -3.766729227889517, -1.2767913989415816,
-0.32702038244427406, -2.5504490838069267, -4.26067811559795, -1.7777955173472142,
-3.7171064888138705, -4.448345341360058, -1.2840209747920486, -5.554356219033846,
-0.176243343467118, -0.7304441373507292, -6.736996693834644, 1.160046238246011,
-2.3084709149410734, -3.0072224942389254, 4.287061095521827, -3.3175511146291656,
-2.637740821862657, 5.808402900443137, -5.367187090898973, 0.8660817137391886,
2.38673017697191, -5.242106400339162, 2.612273286390906, 3.050184070378142,
-0.17700593872472292, 1.6493087460700895, 4.015786546811587, 0.418556048835222,
0.5416489078166956, 5.394895339030283, 2.0250214502473227, 5.261147991171047,
-1.6909877885364097, 4.085019009668444, 4.9926213726813415, -1.7521999470285694,
1.3448658042728878, 6.026235717762554, 0.10619488573115646, 1.393283434775952,
6.417782091670768, -3.287956805885987],
'id': 127962345,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:1][C:2]1([O:6][Rh+:5]([Rh+:4]([O:3]1)([O:13][H:14])([O:15][H:16])[O:17][H:18])([O:7][H:8])([O:9][H:10])[O:11][H:12])[C:19]([H:20])([H:21])[H:22]',
'molecular_formula': 'C2H10O8Rh2',
'molecule_hash': '521a2fcc604f3789197d088065ea51080b1dee74'},
'molecular_charge': 2.0,
'molecular_multiplicity': 1,
'name': 'C2H10O8Rh2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.28.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['H', 'C', 'O', 'Rh', 'Rh', 'O', 'O', 'H', 'O', 'H', 'O', 'H', 'O', 'H', 'O', 'H', 'O', 'H',
'C', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpsx167zr2_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-jw-393-6945f77c74-mpp6n
*** at Sun Dec 22 12:43:34 2024
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 8, 10, 12, 14, 16, 18, 20-22 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2, 19 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3, 6-7, 9, 11, 13, 15, 17 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4-5 entry RH line 1867 (ECP: line 3234) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.651055514351 2.348426384257 -4.120577318568 1.007825032230
C 0.901930457099 2.420042298971 -1.943988089149 12.000000000000
O -1.430278888001 2.274131950967 -1.000586111036 15.994914619570
RH -2.121104020561 -0.391508973845 1.813929967182 102.905498000000
RH 1.046921052934 -2.918452579585 -1.000307606389 102.905498000000
O 2.588205360238 0.583870341116 -1.467503548876 15.994914619570
O 4.022047040461 -4.713008229705 -1.597065805479 15.994914619570
H 5.606080197146 -3.766729227890 -1.276791398942 1.007825032230
O -0.327020382444 -2.550449083807 -4.260678115598 15.994914619570
H -1.777795517347 -3.717106488814 -4.448345341360 1.007825032230
O -1.284020974792 -5.554356219034 -0.176243343467 15.994914619570
H -0.730444137351 -6.736996693835 1.160046238246 1.007825032230
O -2.308470914941 -3.007222494239 4.287061095522 15.994914619570
H -3.317551114629 -2.637740821863 5.808402900443 1.007825032230
O -5.367187090899 0.866081713739 2.386730176972 15.994914619570
H -5.242106400339 2.612273286391 3.050184070378 1.007825032230
O -0.177005938725 1.649308746070 4.015786546812 15.994914619570
H 0.418556048835 0.541648907817 5.394895339030 1.007825032230
C 2.025021450247 5.261147991171 -1.690987788536 12.000000000000
H 4.085019009668 4.992621372681 -1.752199947029 1.007825032230
H 1.344865804273 6.026235717763 0.106194885731 1.007825032230
H 1.393283434776 6.417782091671 -3.287956805886 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.01988 B = 0.01642 C = 0.01090 [cm^-1]
Rotational constants: A = 595.83974 B = 492.34942 C = 326.71324 [MHz]
Nuclear repulsion = 1185.482769939977516
Charge = 2
Multiplicity = 1
Electrons = 118
Nalpha = 59
Nbeta = 59
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 178
Number of basis functions: 450
Number of Cartesian functions: 512
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 8
Number of ECP primitives: 28
Number of ECP core electrons: 56
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: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 463903
Total Blocks = 3390
Max Points = 256
Max Functions = 366
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 8, 10, 12, 14, 16, 18, 20-22 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2, 19 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3, 6-7, 9, 11, 13, 15, 17 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4-5 entry RH line 4152 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 1.855 GiB; user supplied 21.111 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 21618
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 19.2375
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 408
Number of basis functions: 1456
Number of Cartesian functions: 1890
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 2.889 [GiB].
Minimum eigenvalue in the overlap matrix is 3.7493760225E-04.
Reciprocal condition number of the overlap matrix is 4.2507529177E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
-------------------------
Irrep Nso Nmo
-------------------------
A 450 450
-------------------------
Total 450 450
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -904.00490921061680 -9.04005e+02 0.00000e+00
@DF-RKS iter 1: -897.91987398246079 6.08504e+00 8.38247e-03 DIIS/ADIIS
@DF-RKS iter 2: -822.32403869312247 7.55958e+01 3.06624e-02 DIIS/ADIIS
@DF-RKS iter 3: -882.34636620844958 -6.00223e+01 1.41867e-02 DIIS/ADIIS
@DF-RKS iter 4: -861.56374283392904 2.07826e+01 1.69340e-02 DIIS/ADIIS
@DF-RKS iter 5: -897.00831414718141 -3.54446e+01 7.76082e-03 DIIS/ADIIS
@DF-RKS iter 6: -900.22188130623476 -3.21357e+00 6.14882e-03 DIIS/ADIIS
@DF-RKS iter 7: -897.97964718273238 2.24223e+00 7.52178e-03 DIIS/ADIIS
@DF-RKS iter 8: -898.97863503678468 -9.98988e-01 7.59185e-03 DIIS/ADIIS
@DF-RKS iter 9: -902.64134588949639 -3.66271e+00 4.54491e-03 DIIS/ADIIS
@DF-RKS iter 10: -903.55734774382972 -9.16002e-01 3.68653e-03 DIIS/ADIIS
@DF-RKS iter 11: -904.00730608182494 -4.49958e-01 2.94729e-03 DIIS/ADIIS
@DF-RKS iter 12: -904.01431822598806 -7.01214e-03 2.64797e-03 DIIS/ADIIS
@DF-RKS iter 13: -904.24742784517775 -2.33110e-01 2.40646e-03 DIIS/ADIIS
@DF-RKS iter 14: -904.49277175926284 -2.45344e-01 1.95033e-03 DIIS/ADIIS
@DF-RKS iter 15: -904.76312592778424 -2.70354e-01 1.08032e-03 DIIS/ADIIS
@DF-RKS iter 16: -904.11237631379822 6.50750e-01 2.34670e-03 DIIS/ADIIS
@DF-RKS iter 17: -904.49262741494942 -3.80251e-01 1.82878e-03 DIIS/ADIIS
@DF-RKS iter 18: -904.79214948012839 -2.99522e-01 8.64200e-04 DIIS/ADIIS
@DF-RKS iter 19: -904.77240805711222 1.97414e-02 9.95033e-04 DIIS/ADIIS
@DF-RKS iter 20: -904.69045176138479 8.19563e-02 1.28723e-03 DIIS/ADIIS
@DF-RKS iter 21: -904.76602824833583 -7.55765e-02 9.86140e-04 DIIS/ADIIS
@DF-RKS iter 22: -904.70306732860854 6.29609e-02 1.24324e-03 DIIS/ADIIS
@DF-RKS iter 23: -904.66916468372551 3.39026e-02 1.36668e-03 DIIS/ADIIS
@DF-RKS iter 24: -904.77852938335445 -1.09365e-01 9.72701e-04 DIIS/ADIIS
@DF-RKS iter 25: -904.74144643924126 3.70829e-02 1.12947e-03 DIIS/ADIIS
@DF-RKS iter 26: -904.70172507364032 3.97214e-02 1.31817e-03 DIIS/ADIIS
@DF-RKS iter 27: -904.67257042202698 2.91547e-02 1.31169e-03 DIIS/ADIIS
@DF-RKS iter 28: -904.72576266137798 -5.31922e-02 1.20005e-03 DIIS/ADIIS
@DF-RKS iter 29: -904.44870702415403 2.77056e-01 1.84404e-03 DIIS/ADIIS
@DF-RKS iter 30: -904.55988675235744 -1.11180e-01 1.74660e-03 DIIS/ADIIS
@DF-RKS iter 31: -904.51800705977644 4.18797e-02 1.78926e-03 DIIS/ADIIS
@DF-RKS iter 32: -904.50366397330993 1.43431e-02 1.74445e-03 DIIS/ADIIS
@DF-RKS iter 33: -904.66889724860221 -1.65233e-01 1.32651e-03 DIIS/ADIIS
@DF-RKS iter 34: -904.72131709812049 -5.24198e-02 1.16571e-03 DIIS/ADIIS
@DF-RKS iter 35: -904.79111748687137 -6.98004e-02 9.01576e-04 DIIS/ADIIS
@DF-RKS iter 36: -904.69484241545251 9.62751e-02 1.28180e-03 DIIS/ADIIS
@DF-RKS iter 37: -904.56182602630884 1.33016e-01 1.80997e-03 DIIS/ADIIS
@DF-RKS iter 38: -904.70480307518858 -1.42977e-01 1.22440e-03 DIIS/ADIIS
@DF-RKS iter 39: -904.73591461802380 -3.11115e-02 1.15170e-03 DIIS/ADIIS
@DF-RKS iter 40: -904.15099434855722 5.84920e-01 2.43697e-03 DIIS/ADIIS
@DF-RKS iter 41: -904.26572946110468 -1.14735e-01 2.41982e-03 DIIS/ADIIS
@DF-RKS iter 42: -904.07249627931196 1.93233e-01 2.68395e-03 DIIS/ADIIS
@DF-RKS iter 43: -904.64402143681468 -5.71525e-01 1.36486e-03 DIIS/ADIIS
@DF-RKS iter 44: -904.86444932201653 -2.20428e-01 3.79740e-04 DIIS/ADIIS
@DF-RKS iter 45: -904.77551667216903 8.89326e-02 9.39122e-04 DIIS/ADIIS
@DF-RKS iter 46: -904.85811978317531 -8.26031e-02 4.24880e-04 DIIS/ADIIS
@DF-RKS iter 47: -904.77684316463251 8.12766e-02 9.60139e-04 DIIS/ADIIS
@DF-RKS iter 48: -904.74932463596645 2.75185e-02 1.04178e-03 DIIS/ADIIS
@DF-RKS iter 49: -904.75606839783495 -6.74376e-03 1.01651e-03 DIIS/ADIIS
@DF-RKS iter 50: -904.75552307066937 5.45327e-04 1.04404e-03 DIIS/ADIIS
@DF-RKS iter 51: -904.71046034541666 4.50627e-02 1.18874e-03 DIIS/ADIIS
@DF-RKS iter 52: -904.73697795806197 -2.65176e-02 1.12425e-03 DIIS/ADIIS
@DF-RKS iter 53: -904.73248120739856 4.49675e-03 1.08841e-03 DIIS/ADIIS
@DF-RKS iter 54: -904.69013227437074 4.23489e-02 1.23168e-03 DIIS/ADIIS
@DF-RKS iter 55: -904.62764572343190 6.24866e-02 1.55274e-03 DIIS/ADIIS
@DF-RKS iter 56: -904.65202737278230 -2.43816e-02 1.40420e-03 DIIS/ADIIS
@DF-RKS iter 57: -904.67707494368972 -2.50476e-02 1.40063e-03 DIIS/ADIIS
@DF-RKS iter 58: -904.19613465427710 4.80940e-01 2.59674e-03 DIIS/ADIIS
@DF-RKS iter 59: -904.70263615429553 -5.06502e-01 1.27103e-03 DIIS/ADIIS
@DF-RKS iter 60: -904.67789894414614 2.47372e-02 1.33992e-03 DIIS/ADIIS
@DF-RKS iter 61: -904.68263456966213 -4.73563e-03 1.31857e-03 DIIS/ADIIS
@DF-RKS iter 62: -904.77539780419966 -9.27632e-02 1.01982e-03 DIIS/ADIIS
@DF-RKS iter 63: -903.91207542571397 8.63322e-01 2.93818e-03 DIIS/ADIIS
@DF-RKS iter 64: -904.49656250946521 -5.84487e-01 2.07316e-03 DIIS/ADIIS
@DF-RKS iter 65: -904.83979594763412 -3.43233e-01 6.41041e-04 DIIS/ADIIS
@DF-RKS iter 66: -904.85634977269319 -1.65538e-02 4.45997e-04 DIIS/ADIIS
@DF-RKS iter 67: -904.38419438015137 4.72155e-01 2.19804e-03 DIIS/ADIIS
@DF-RKS iter 68: -904.73230698777252 -3.48113e-01 1.12768e-03 DIIS/ADIIS
@DF-RKS iter 69: -904.77077298007157 -3.84660e-02 9.53464e-04 DIIS/ADIIS
@DF-RKS iter 70: -904.86864629225283 -9.78733e-02 3.11042e-04 DIIS/ADIIS
@DF-RKS iter 71: -904.79866655019532 6.99797e-02 8.16342e-04 DIIS/ADIIS
@DF-RKS iter 72: -904.73502134790454 6.36452e-02 1.11783e-03 DIIS/ADIIS
@DF-RKS iter 73: -904.77368136080634 -3.86600e-02 9.49115e-04 DIIS/ADIIS
@DF-RKS iter 74: -904.76798736000455 5.69400e-03 9.63927e-04 DIIS/ADIIS
@DF-RKS iter 75: -904.73957573410360 2.84116e-02 1.06298e-03 DIIS/ADIIS
@DF-RKS iter 76: -904.71736918187526 2.22066e-02 1.16641e-03 DIIS/ADIIS
@DF-RKS iter 77: -904.67788489742497 3.94843e-02 1.27884e-03 DIIS/ADIIS
@DF-RKS iter 78: -904.71557353478022 -3.76886e-02 1.13714e-03 DIIS/ADIIS
@DF-RKS iter 79: -904.70249287371075 1.30807e-02 1.17842e-03 DIIS/ADIIS
@DF-RKS iter 80: -904.62529378198474 7.71991e-02 1.53919e-03 DIIS/ADIIS
@DF-RKS iter 81: -904.69777697670077 -7.24832e-02 1.39041e-03 DIIS/ADIIS
@DF-RKS iter 82: -904.75533243715358 -5.75555e-02 1.05004e-03 DIIS/ADIIS
@DF-RKS iter 83: -904.25210254749481 5.03230e-01 2.35298e-03 DIIS/ADIIS
@DF-RKS iter 84: -904.76451954269180 -5.12417e-01 1.00662e-03 DIIS/ADIIS
@DF-RKS iter 85: -904.56896183739048 1.95558e-01 1.66461e-03 DIIS/ADIIS
@DF-RKS iter 86: -904.82107238558058 -2.52111e-01 8.07306e-04 DIIS/ADIIS
@DF-RKS iter 87: -904.85287934978317 -3.18070e-02 5.05689e-04 DIIS/ADIIS
@DF-RKS iter 88: -904.73234368675480 1.20536e-01 1.08208e-03 DIIS/ADIIS
@DF-RKS iter 89: -904.74835409766445 -1.60104e-02 9.97365e-04 DIIS/ADIIS
@DF-RKS iter 90: -904.85245227482176 -1.04098e-01 4.99416e-04 DIIS/ADIIS
@DF-RKS iter 91: -904.76097891853328 9.14734e-02 9.98506e-04 DIIS/ADIIS
@DF-RKS iter 92: -904.73777823317687 2.32007e-02 1.03741e-03 DIIS/ADIIS
@DF-RKS iter 93: -904.82007159991588 -8.22934e-02 7.33185e-04 DIIS/ADIIS
@DF-RKS iter 94: -904.74938927839912 7.06823e-02 1.02457e-03 DIIS/ADIIS
@DF-RKS iter 95: -904.73336475681731 1.60245e-02 1.06263e-03 DIIS/ADIIS
@DF-RKS iter 96: -904.72973850322182 3.62625e-03 1.06587e-03 DIIS/ADIIS
@DF-RKS iter 97: -904.76602029016078 -3.62818e-02 1.02291e-03 DIIS/ADIIS
@DF-RKS iter 98: -904.75277149838894 1.32488e-02 1.09444e-03 DIIS/ADIIS
@DF-RKS iter 99: -904.69041520763949 6.23563e-02 1.22036e-03 DIIS/ADIIS
@DF-RKS iter 100: -904.67678847095817 1.36267e-02 1.29482e-03 DIIS/ADIIS
@DF-RKS iter 101: -904.66046173999291 1.63267e-02 1.33445e-03 DIIS/ADIIS
@DF-RKS iter 102: -904.75673097840775 -9.62692e-02 1.03436e-03 DIIS/ADIIS
@DF-RKS iter 103: -904.68151427349289 7.52167e-02 1.45675e-03 DIIS/ADIIS
@DF-RKS iter 104: -904.33788004826010 3.43634e-01 2.00379e-03 DIIS/ADIIS
@DF-RKS iter 105: -904.75833993545746 -4.20460e-01 1.11833e-03 DIIS/ADIIS
@DF-RKS iter 106: -904.78749626132003 -2.91563e-02 8.76387e-04 DIIS/ADIIS
@DF-RKS iter 107: -904.73832585666560 4.91704e-02 1.08978e-03 DIIS/ADIIS
@DF-RKS iter 108: -904.12030367416912 6.18022e-01 2.76059e-03 DIIS/ADIIS
@DF-RKS iter 109: -904.15367548526456 -3.33718e-02 2.61530e-03 DIIS/ADIIS
@DF-RKS iter 110: -904.79988087989170 -6.46205e-01 8.98712e-04 DIIS/ADIIS
@DF-RKS iter 111: -904.69889674525075 1.00984e-01 1.28638e-03 DIIS/ADIIS
@DF-RKS iter 112: -904.74302143308171 -4.41247e-02 1.15794e-03 DIIS/ADIIS
@DF-RKS iter 113: -904.56324878188104 1.79773e-01 1.77637e-03 DIIS/ADIIS
@DF-RKS iter 114: -904.86094272276807 -2.97694e-01 3.88411e-04 DIIS/ADIIS
@DF-RKS iter 115: -904.55612974775374 3.04813e-01 1.60085e-03 DIIS/ADIIS
@DF-RKS iter 116: -904.72698942708075 -1.70860e-01 1.10259e-03 DIIS/ADIIS
@DF-RKS iter 117: -904.69671808035059 3.02713e-02 1.18298e-03 DIIS/ADIIS
@DF-RKS iter 118: -904.79549026382097 -9.87722e-02 8.18666e-04 DIIS/ADIIS
@DF-RKS iter 119: -904.70429804746050 9.11922e-02 1.28631e-03 DIIS/ADIIS
@DF-RKS iter 120: -904.70643290861517 -2.13486e-03 1.1681
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 69 | 0 | 170 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 69 | 0 | 170 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 69 | 0 | 170 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 69 | 0 | 170 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 69 | 0 | 170 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 69 | 0 | 170 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 69 | 0 | 170 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 69 | 0 | 170 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 69 | 0 | 170 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 69 | 0 | 170 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
As the name indicates, this is an exploratory dataset to see how the openff-toolkit and qcsubmit handle organometallic molecules from the CCD, as well as to see if there are any issues on the QCArchive/Psi4 side. I was initially shooting for 100 molecules, but errors in the actual dataset generation phase filtered out 55 molecules (and one got filtered out for uniqueness, I think), leaving only 44. I think that will still be enough to see how well the calculations run and how easily we can retrieve the results.
New Submission Checklist
README.mddescribing the dataset see here for examplesdataset*.json; may feature a compression extension, such as.bz2README.md