Hi,
I’m trying to calculate a SAPT0 energy for an ethylammonium nitrate dimer. The dimer calculation seems to work, but then when the nitrate atoms are set to ghost atoms, the calculation fails. There seems to be some error associated with writing/reading to disk. I have seen numerous other posts on this forum about similar issues. I attempted to provide a large amount of memory to mitigate insufficient RAM concerns. I have tried using multiple different directories for the scratch calculations including my personal scratch directory (500+ GB ) and our computing cluster’s default scratch space, which would presumably be large enough. While running the calculation, I watch the given scratch directory and monitor the size of the scratch files being generated from my SAPT calculation. The files only get to the size of hundreds of MB and they delete themselves upon error. I would appreciate it if someone could take a look at my input and output files; this is my first time using PSI4 so it is likely I am experiencing some rookie mistake. I attempted to upload the files, but was notified that new users to this forum cannot upload files. I will simply paste the contents here. Sorry about formatting.
INPUT:
//////////////////////////////////////////////////////////////////////////////////////
memory 220 GB
molecule ip {
1 1
C
C 1 r2
H 1 r3 2 a3
H 1 r4 2 a4 3 d4
H 1 r5 2 a5 3 d5
N 2 r6 1 a6 3 d6
H 6 r7 2 a7 1 d7
H 6 r8 2 a8 1 d8
H 2 r9 1 a9 3 d9
H 2 r10 1 a10 3 d10
H 6 r11 2 a11 1 d11
-1 1
N 6 r12 11 a12 8 d12
O 12 r13 6 a13 7 d13
O 12 r14 13 a14 6 d14
O 12 r15 13 a15 14 d15
r2 = 1.521847
r3 = 1.105641
a3 = 111.686598
r4 = 1.103847
a4 = 108.422652
d4 = 241.456358
r5 = 1.105641
a5 = 111.686598
d5 = 122.912716
r6 = 1.536969
a6 = 110.295305
d6 = 298.543642
r7 = 1.033144
a7 = 111.205830
d7 = 59.422326
r8 = 1.033144
a8 = 111.205830
d8 = 300.577674
r9 = 1.103215
a9 = 112.952850
d9 = 180.692713
r10 = 1.103215
a10 = 112.952850
d10 = 56.394571
r11 = 1.032582
a11 = 112.453869
d11 = 180.000000
r12 = 4.500000
a12 = 0.000000
d12 = 180.000000
r13 = 1.270617
a13 = 180.000000
d13 = 180.000000
r14 = 1.270617
a14 = 119.999922
d14 = 180.000000
r15 = 1.270617
a15 = 119.999922
d15 = 180.000000
units angstrom
no_reorient
symmetry c1
}
set {
basis jun-cc-pvdz
df_basis_scf jun-cc-pvdz-jkfit
df_basis_sapt jun-cc-pvdz-ri
guess sad
scf_type DF
freeze_core False
}
energy (‘sapt0’)
////////////////////////////////////////////////////////////////////
OUTPUT:
////////////////////////////////////////////////////////////////////
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.3.2 release
Git: Rev {HEAD} ecbda83
R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017).
(doi: 10.1021/acs.jctc.7b00174)
Additional Contributions by
P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw,
A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 13 November 2019 07:17PM
Process ID: 20287
Host: maginnfe.crc.nd.edu
PSIDATADIR: /scratch365/gtow/psi4conda/share/psi4
Memory: 500.0 MiB
Threads: 1
==> Input File <==
memory 220 GB
molecule ip {
1 1
C
C 1 r2
H 1 r3 2 a3
H 1 r4 2 a4 3 d4
H 1 r5 2 a5 3 d5
N 2 r6 1 a6 3 d6
H 6 r7 2 a7 1 d7
H 6 r8 2 a8 1 d8
H 2 r9 1 a9 3 d9
H 2 r10 1 a10 3 d10
H 6 r11 2 a11 1 d11
-1 1
N 6 r12 11 a12 8 d12
O 12 r13 6 a13 7 d13
O 12 r14 13 a14 6 d14
O 12 r15 13 a15 14 d15
r2 = 1.521847
r3 = 1.105641
a3 = 111.686598
r4 = 1.103847
a4 = 108.422652
d4 = 241.456358
r5 = 1.105641
a5 = 111.686598
d5 = 122.912716
r6 = 1.536969
a6 = 110.295305
d6 = 298.543642
r7 = 1.033144
a7 = 111.205830
d7 = 59.422326
r8 = 1.033144
a8 = 111.205830
d8 = 300.577674
r9 = 1.103215
a9 = 112.952850
d9 = 180.692713
r10 = 1.103215
a10 = 112.952850
d10 = 56.394571
r11 = 1.032582
a11 = 112.453869
d11 = 180.000000
r12 = 4.500000
a12 = 0.000000
d12 = 180.000000
r13 = 1.270617
a13 = 180.000000
d13 = 180.000000
r14 = 1.270617
a14 = 119.999922
d14 = 180.000000
r15 = 1.270617
a15 = 119.999922
d15 = 180.000000
units angstrom
no_reorient
symmetry c1
}
set {
basis jun-cc-pvdz
df_basis_scf jun-cc-pvdz-jkfit
df_basis_sapt jun-cc-pvdz-ri
guess sad
scf_type DF
freeze_core False
}
energy (‘sapt0’)
Memory set to 204.891 GiB by Python driver.
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Dimer HF //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on maginnfe.crc.nd.edu
*** at Wed Nov 13 19:17:57 2019
=> Loading Basis Set <=
Name: JUN-CC-PVDZ
Role: ORBITAL
Keyword: BASIS
atoms 1-2 entry C line 164 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs
atoms 3-5, 7-11 entry H line 36 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs
atoms 6, 12 entry N line 198 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs
atoms 13-15 entry O line 232 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RHF Reference
1 Threads, 209808 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.011959958450 -0.550447881249 -4.280427714539 12.000000000000
C -1.011959958450 -0.550447881249 -2.758580714539 12.000000000000
H -1.011959958450 0.476934779859 -4.688994586099 1.007825032230
H -1.931943221697 -1.050865742459 -4.629270026961 1.007825032230
H -0.149472939931 -1.108687323809 -4.688994586099 1.007825032230
N 0.254374470069 0.138365047870 -2.225469496510 14.003074004430
H 0.315338053868 1.115510084933 -2.555405161039 1.007825032230
H 1.107812259032 -0.341398354630 -2.555405161039 1.007825032230
H -0.999678275100 -1.566242784264 -2.328356108678 1.007825032230
H -1.858045677207 0.011805692553 -2.328356108678 1.007825032230
H 0.288539581348 0.156948898900 -1.193620199192 1.007825032230
N 0.403266277942 0.219353608232 2.271337379779 14.003074004430
O 0.445307269552 0.242221484144 3.541052771496 15.994914619570
O 0.238652948789 1.298796349819 1.621588674364 15.994914619570
O 0.525838714616 -0.882956955346 1.651373687389 15.994914619570
Running in c1 symmetry.
Rotational constants: A = 0.26136 B = 0.01903 C = 0.01844 [cm^-1]
Rotational constants: A = 7835.34742 B = 570.36270 C = 552.66867 [MHz]
Nuclear repulsion = 288.960621285287118
Charge = 0
Multiplicity = 1
Electrons = 58
Nalpha = 29
Nbeta = 29
==> 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 = 0.00e+00
==> Primary Basis <==
Basis Set: JUN-CC-PVDZ
Blend: JUN-CC-PVDZ
Number of shells: 80
Number of basis function: 166
Number of Cartesian functions: 173
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: JUN-CC-PVDZ-JKFIT
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-2 entry C line 146 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs
atoms 3-5, 7-11 entry H line 70 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs
atoms 6, 12 entry N line 202 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs
atoms 13-15 entry O line 258 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs
==> Pre-Iterations <==
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
A 166 166 0 0 0 0
Total 166 166 29 29 29 0
==> Integral Setup <==
==> DiskDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory [MiB]: 157356
Algorithm: Core
Integral Cache: SAVE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: JUN-CC-PVDZ-JKFIT
Blend: JUN-CC-PVDZ-JKFIT
Number of shells: 261
Number of basis function: 737
Number of Cartesian functions: 837
Spherical Harmonics?: true
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 2.5771437052E-04.
Using Symmetric Orthogonalization.
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter SAD: -203.99595931959635 -2.03996e+02 0.00000e+00
@DF-RHF iter 1: -335.79810674632461 -1.31802e+02 1.56024e-02 DIIS
@DF-RHF iter 2: -336.60479328321452 -8.06687e-01 1.41734e-02 DIIS
@DF-RHF iter 3: -338.98156477487606 -2.37677e+00 4.13523e-03 DIIS
@DF-RHF iter 4: -339.16395101739323 -1.82386e-01 8.43071e-04 DIIS
@DF-RHF iter 5: -339.17903426645398 -1.50832e-02 2.65242e-04 DIIS
@DF-RHF iter 6: -339.18142506088151 -2.39079e-03 1.12785e-04 DIIS
@DF-RHF iter 7: -339.18185871159005 -4.33651e-04 4.92450e-05 DIIS
@DF-RHF iter 8: -339.18194076590925 -8.20543e-05 1.65445e-05 DIIS
@DF-RHF iter 9: -339.18195121830462 -1.04524e-05 6.98294e-06 DIIS
@DF-RHF iter 10: -339.18195379265995 -2.57436e-06 3.29758e-06 DIIS
@DF-RHF iter 11: -339.18195429275755 -5.00098e-07 8.95494e-07 DIIS
@DF-RHF iter 12: -339.18195432856515 -3.58076e-08 2.29442e-07 DIIS
@DF-RHF iter 13: -339.18195433053455 -1.96940e-09 8.15426e-08 DIIS
@DF-RHF iter 14: -339.18195433090807 -3.73518e-10 2.89283e-08 DIIS
@DF-RHF iter 15: -339.18195433095713 -4.90559e-11 1.10050e-08 DIIS
@DF-RHF iter 16: -339.18195433096719 -1.00613e-11 3.93068e-09 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1A -20.498158 2A -15.823039 3A -15.783193
4A -11.389462 5A -11.325830 6A -7.714973
7A -7.710461 8A -1.537818 9A -1.385276
10A -1.245750 11A -1.119834 12A -1.095799
13A -0.954620 14A -0.847313 15A -0.833045
16A -0.767606 17A -0.744481 18A -0.737128
19A -0.698827 20A -0.628950 21A -0.619369
22A -0.618020 23A -0.597872 24A -0.591879
25A -0.481184 26A -0.474902 27A -0.390605
28A -0.369593 29A -0.367026
Virtual:
30A 0.007809 31A 0.033291 32A 0.042831
33A 0.044847 34A 0.072051 35A 0.084887
36A 0.088821 37A 0.103028 38A 0.109982
39A 0.128080 40A 0.154228 41A 0.172167
42A 0.177225 43A 0.190285 44A 0.197567
45A 0.215904 46A 0.220913 47A 0.227196
48A 0.228127 49A 0.238012 50A 0.249802
51A 0.254772 52A 0.266428 53A 0.286607
54A 0.296374 55A 0.301824 56A 0.320100
57A 0.327718 58A 0.330553 59A 0.343518
60A 0.347017 61A 0.361593 62A 0.373440
63A 0.384378 64A 0.398526 65A 0.412177
66A 0.467680 67A 0.527860 68A 0.543213
69A 0.585870 70A 0.618039 71A 0.634655
72A 0.644718 73A 0.702231 74A 0.710041
75A 0.764183 76A 0.776653 77A 0.809663
78A 0.841424 79A 0.853689 80A 0.863880
81A 0.896012 82A 0.920655 83A 0.922758
84A 0.932467 85A 0.944851 86A 0.997182
87A 1.010691 88A 1.050141 89A 1.052059
90A 1.071888 91A 1.080893 92A 1.146345
93A 1.196302 94A 1.224561 95A 1.294940
96A 1.333771 97A 1.379479 98A 1.394746
99A 1.429044 100A 1.511603 101A 1.517084
102A 1.526812 103A 1.572366 104A 1.581443
105A 1.589065 106A 1.589402 107A 1.611515
108A 1.711410 109A 1.758948 110A 1.770529
111A 1.804770 112A 1.812633 113A 1.824844
114A 1.834004 115A 1.841900 116A 1.854590
117A 1.875434 118A 1.889696 119A 1.952366
120A 1.990335 121A 2.009429 122A 2.023353
123A 2.042348 124A 2.066800 125A 2.097502
126A 2.114177 127A 2.138098 128A 2.170948
129A 2.239775 130A 2.250920 131A 2.305123
132A 2.349886 133A 2.383775 134A 2.422236
135A 2.436241 136A 2.451363 137A 2.464075
138A 2.567520 139A 2.644335 140A 2.651666
141A 2.660919 142A 2.700906 143A 2.743324
144A 2.793886 145A 2.827239 146A 2.898191
147A 2.914762 148A 2.953951 149A 3.043568
150A 3.093468 151A 3.201038 152A 3.269366
153A 3.295459 154A 3.325676 155A 3.435320
156A 3.570187 157A 3.662372 158A 3.796214
159A 3.814102 160A 3.995009 161A 4.042469
162A 4.072956 163A 4.250626 164A 4.318914
165A 28.812658 166A 28.859043
Final Occupation by Irrep:
A
DOCC [ 29 ]
@DF-RHF Final Energy: -339.18195433096719
=> Energetics <=
Nuclear Repulsion Energy = 288.9606212852871181
One-Electron Energy = -1041.5811245953104844
Two-Electron Energy = 413.4385489790562360
Total Energy = -339.1819543309671872
Computation Completed
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Nuclear Dipole Moment: [e a0]
X: -3.9704 Y: -2.1597 Z: -23.3745
Electronic Dipole Moment: [e a0]
X: 3.2698 Y: 1.7721 Z: 15.5623
Dipole Moment: [e a0]
X: -0.7006 Y: -0.3875 Z: -7.8122 Total: 7.8531
Dipole Moment: [D]
X: -1.7808 Y: -0.9851 Z: -19.8566 Total: 19.9606
*** tstop() called on maginnfe.crc.nd.edu at Wed Nov 13 19:18:05 2019
Module time:
user time = 7.25 seconds = 0.12 minutes
system time = 0.16 seconds = 0.00 minutes
total time = 8 seconds = 0.13 minutes
Total time:
user time = 7.25 seconds = 0.12 minutes
system time = 0.16 seconds = 0.00 minutes
total time = 8 seconds = 0.13 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Monomer A HF //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on maginnfe.crc.nd.edu
*** at Wed Nov 13 19:18:05 2019
=> Loading Basis Set <=
Name: JUN-CC-PVDZ
Role: ORBITAL
Keyword: BASIS
atoms 1-2 entry C line 164 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs
atoms 3-5, 7-11 entry H line 36 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs
atoms 6, 12 entry N line 198 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs
atoms 13-15 entry O line 232 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RHF Reference
1 Threads, 209808 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 1, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.011959958450 -0.550447881249 -4.280427714539 12.000000000000
C -1.011959958450 -0.550447881249 -2.758580714539 12.000000000000
H -1.011959958450 0.476934779859 -4.688994586099 1.007825032230
H -1.931943221697 -1.050865742459 -4.629270026961 1.007825032230
H -0.149472939931 -1.108687323809 -4.688994586099 1.007825032230
N 0.254374470069 0.138365047870 -2.225469496510 14.003074004430
H 0.315338053868 1.115510084933 -2.555405161039 1.007825032230
H 1.107812259032 -0.341398354630 -2.555405161039 1.007825032230
H -0.999678275100 -1.566242784264 -2.328356108678 1.007825032230
H -1.858045677207 0.011805692553 -2.328356108678 1.007825032230
H 0.288539581348 0.156948898900 -1.193620199192 1.007825032230
Gh(N) 0.403266277942 0.219353608232 2.271337379779 14.003074004430
Gh(O) 0.445307269552 0.242221484144 3.541052771496 15.994914619570
Gh(O) 1.474625540233 0.334728609951 1.598028014946 15.994914619570
Gh(O) -0.710133876828 0.081110784523 1.674934346806 15.994914619570
Running in c1 symmetry.
Rotational constants: A = 0.26501 B = 0.01926 C = 0.01820 [cm^-1]
Rotational constants: A = 7944.92078 B = 577.41448 C = 545.68035 [MHz]
Nuclear repulsion = 89.109474166782988
Charge = 1
Multiplicity = 1
Electrons = 26
Nalpha = 13
Nbeta = 13
==> 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 = 0.00e+00
==> Primary Basis <==
Basis Set: JUN-CC-PVDZ
Blend: JUN-CC-PVDZ
Number of shells: 80
Number of basis function: 166
Number of Cartesian functions: 173
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: JUN-CC-PVDZ-JKFIT
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-2 entry C line 146 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs
atoms 3-5, 7-11 entry H line 70 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs
atoms 6, 12 entry N line 202 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs
atoms 13-15 entry O line 258 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs
==> Pre-Iterations <==
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
A 166 166 0 0 0 0
Total 166 166 13 13 13 0
==> Integral Setup <==
Traceback (most recent call last):
File “/scratch365/gtow/psi4conda/bin/psi4”, line 287, in
exec(content)
File “”, line 89, in
File “/scratch365/gtow/psi4conda/lib//python3.7/site-packages/psi4/driver/driver.py”, line 556, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/scratch365/gtow/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py”, line 3325, in run_sapt
monomerA_wfn = scf_helper(‘RHF’, molecule=monomerA, **kwargs)
File “/scratch365/gtow/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py”, line 1363, in scf_helper
e_scf = scf_wfn.compute_energy()
File “/scratch365/gtow/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 84, in scf_compute_energy
self.initialize()
File “/scratch365/gtow/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 198, in scf_initialize
self.initialize_jk(self.memory_jk_, jk=jk)
File “/scratch365/gtow/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 125, in initialize_jk
jk.initialize()
RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1557940846948/work/psi4/src/psi4/libpsio/error.cc on line: 128
The most recent 5 function calls were:
psi::PSIO::read(unsigned long, char const*, char*, unsigned long, psi::psio_address, psi::psio_address*)
psi::PSIO::read_entry(unsigned long, char const*, char*, unsigned long)
psi::DiskDFJK::initialize_JK_core()
Printing out the relevant lines from the Psithon --> Python processed input file:
core.set_global_option(“DF_BASIS_SCF”, “jun-cc-pvdz-jkfit”)
core.set_global_option(“DF_BASIS_SAPT”, “jun-cc-pvdz-ri”)
core.set_global_option(“GUESS”, “sad”)
core.set_global_option(“SCF_TYPE”, “DF”)
core.set_global_option(“FREEZE_CORE”, “False”)
–> energy (‘sapt0’)
Psi4 stopped on: Wednesday, 13 November 2019 07:18PM
Psi4 wall time for execution: 0:00:08.47
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.
////////////////////////////////////////////////////////////////////////////////
Best,
Garrett