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December 12, 2019

PSI Completes but Webmo thinks it fails Log Out | Topics | Search
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WebMO Support Forum » Bug Reports » WebMO Version 17.X » PSI Completes but Webmo thinks it fails « Previous Next »

Author Message
Dean Waldow
Unregistered guest
Posted on Friday, January 26, 2018 - 3:10 pm:   

We have configured PSI but WebMO thinks it fails jobs but the output file seems to indicate it finished OK. Here is a very simple test of PSI. We have 5 other engines working nicely with WebMO. Did we miss something?

--------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.1 release

Git: Rev {HEAD} add49b9


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. in press (2017).
(doi: 10.1021/acs.jctc.7b00174)

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


Psi4 started on: Friday, 26 January 2018 09:29AM

Process ID: 14358
PSIDATADIR: /usr/local/psi4conda/share/psi4
Memory: 500.0 MiB
Threads: 1

==> Input File <==

--------------------------------------------------------------------------
memory 1024 mb

molecule mol {
0 1
C 0.00000000 0.00000000 0.00000000
C 1.29974800 0.41015700 -0.67255100
C 1.29981000 1.74074200 -0.67206300
C -0.00010100 2.15045800 0.00040000
O -0.20319200 1.07504100 0.93996300
C -1.14386600 1.84966100 -1.03053900
C -1.14402400 0.30099800 -1.03057300
C -2.51413400 -0.08880600 -0.50065100
N -3.21330900 1.07550100 -0.23455500
C -2.51414000 2.23968800 -0.50119500
O -2.94439400 3.35847800 -0.32611400
H -4.14962800 1.07558600 0.15238400
O -2.94480700 -1.20752800 -0.32615800
H -0.97407800 -0.17304800 -1.99481300
H -0.97355700 2.32374400 -1.99475600
H -0.04878700 3.11781000 0.48964500
H 2.00214900 2.42027900 -1.13195500
H 2.00207200 -0.26910100 -1.13287900
H -0.04848300 -0.96753100 0.48891100

}


set scf_type df
set basis STO-3G
set reference rhf


e, wfn = energy('scf', return_wfn=True)
oeprop(wfn, "MULLIKEN_CHARGES")
mol.print_out()
print_variables()
--------------------------------------------------------------------------

Memory set to 976.562 MiB by Python driver.

*** tstart() called on compute2
*** at Fri Jan 26 09:29:17 2018

=> Loading Basis Set <=

Name: STO-3G
Role: ORBITAL
Keyword: BASIS
atoms 1-4, 6-8, 10 entry C line 60 file /usr/local/psi4conda/share/psi4/basis/sto-3g.gbs
atoms 5, 11, 13 entry O line 80 file /usr/local/psi4conda/share/psi4/basis/sto-3g.gbs
atoms 9 entry N line 70 file /usr/local/psi4conda/share/psi4/basis/sto-3g.gbs
atoms 12, 14-19 entry H line 18 file /usr/local/psi4conda/share/psi4/basis/sto-3g.gbs


---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 976 MiB Core
---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

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

Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 1.219390952888 -1.075365983908 0.343744697912 12.000000000000
C 2.519138952888 -0.665208983908 -0.328806302088 12.000000000000
C 2.519200952888 0.665376016092 -0.328318302088 12.000000000000
C 1.219289952888 1.075092016092 0.344144697912 12.000000000000
O 1.016198952888 -0.000324983908 1.283707697912 15.994914619560
C 0.075524952888 0.774295016092 -0.686794302088 12.000000000000
C 0.075366952888 -0.774367983908 -0.686828302088 12.000000000000
C -1.294743047112 -1.164171983908 -0.156906302088 12.000000000000
N -1.993918047112 0.000135016092 0.109189697912 14.003074004780
C -1.294749047112 1.164322016092 -0.157450302088 12.000000000000
O -1.725003047112 2.283112016092 0.017630697912 15.994914619560
H -2.930237047112 0.000220016092 0.496128697912 1.007825032070
O -1.725416047112 -2.282893983908 0.017586697912 15.994914619560
H 0.245312952888 -1.248413983908 -1.651068302088 1.007825032070
H 0.245833952888 1.248378016092 -1.651011302088 1.007825032070
H 1.170603952888 2.042444016092 0.833389697912 1.007825032070
H 3.221539952888 1.344913016092 -0.788210302088 1.007825032070
H 3.221462952888 -1.344466983908 -0.789134302088 1.007825032070
H 1.170907952888 -2.042896983908 0.832655697912 1.007825032070

Running in c1 symmetry.

Rotational constants: A = 0.05278 B = 0.03508 C = 0.02424 [cm^-1]
Rotational constants: A = 1582.16513 B = 1051.78968 C = 726.62536 [MHz]
Nuclear repulsion = 719.302193479759353

Charge = 0
Multiplicity = 1
Electrons = 86
Nalpha = 43
Nbeta = 43

==> Algorithm <==

SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-06
Density threshold = 1.00e-06
Integral threshold = 0.00e+00

==> Primary Basis <==

Basis Set: STO-3G
Blend: STO-3G
Number of shells: 43
Number of basis function: 67
Number of Cartesian functions: 67
Spherical Harmonics?: true
Max angular momentum: 1

=> Loading Basis Set <=

Name: (STO-3G AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-4, 6-8, 10 entry C line 202 file /usr/local/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs
atoms 5, 11, 13 entry O line 322 file /usr/local/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs
atoms 9 entry N line 262 file /usr/local/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs
atoms 12, 14-19 entry H line 22 file /usr/local/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs

==> Pre-Iterations <==

-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 67 67 0 0 0 0
-------------------------------------------------------
Total 67 67 43 43 43 0
-------------------------------------------------------

==> Integral Setup <==

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

J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 732
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12

=> Auxiliary Basis Set <=

Basis Set: (STO-3G AUX)
Blend: DEF2-SVP-JKFIT
Number of shells: 342
Number of basis function: 1034
Number of Cartesian functions: 1224
Spherical Harmonics?: true
Max angular momentum: 4

Minimum eigenvalue in the overlap matrix is 1.7903163312E-01.
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 0: -579.36009390202548 -5.79360e+02 7.50353e-02
@DF-RHF iter 1: -577.97846046952930 1.38163e+00 1.37931e-02
@DF-RHF iter 2: -578.35982656032274 -3.81366e-01 9.52251e-03 DIIS
@DF-RHF iter 3: -578.57121881927083 -2.11392e-01 1.81625e-03 DIIS
@DF-RHF iter 4: -578.58254055290399 -1.13217e-02 5.37709e-04 DIIS
@DF-RHF iter 5: -578.58373150526916 -1.19095e-03 9.83552e-05 DIIS
@DF-RHF iter 6: -578.58378829940614 -5.67941e-05 2.16821e-05 DIIS
@DF-RHF iter 7: -578.58379100317256 -2.70377e-06 5.83002e-06 DIIS
@DF-RHF iter 8: -578.58379121337532 -2.10203e-07 2.01249e-06 DIIS
@DF-RHF iter 9: -578.58379123653333 -2.31580e-08 6.06886e-07 DIIS

==> Post-Iterations <==

Orbital Energies (a.u.)
-----------------------

Doubly Occupied:

1A -20.278987 2A -20.257114 3A -20.257108
4A -15.380753 5A -11.169592 6A -11.169454
7A -11.116065 8A -11.115772 9A -11.079293
10A -11.079001 11A -11.041884 12A -11.040994
13A -1.357122 14A -1.340578 15A -1.329478
16A -1.188770 17A -1.062905 18A -1.010933
19A -0.978731 20A -0.848482 21A -0.799779
22A -0.753056 23A -0.737754 24A -0.715626
25A -0.687313 26A -0.654051 27A -0.602558
28A -0.587430 29A -0.554591 30A -0.539999
31A -0.520739 32A -0.512682 33A -0.509031
34A -0.497503 35A -0.487012 36A -0.464129
37A -0.432675 38A -0.412501 39A -0.358518
40A -0.355978 41A -0.320409 42A -0.314807
43A -0.303419

Virtual:

44A 0.262555 45A 0.299090 46A 0.340043
47A 0.505684 48A 0.535148 49A 0.544915
50A 0.577480 51A 0.606015 52A 0.628622
53A 0.629730 54A 0.647306 55A 0.651406
56A 0.688073 57A 0.692135 58A 0.697292
59A 0.710132 60A 0.758864 61A 0.768414
62A 0.794132 63A 0.851682 64A 0.864825
65A 1.013352 66A 1.057556 67A 1.076049

Final Occupation by Irrep:
A
DOCC [ 43 ]

Energy converged.

@DF-RHF Final Energy: -578.58379123653333

=> Energetics <=

Nuclear Repulsion Energy = 719.3021934797593531
One-Electron Energy = -2223.3227584200790261
Two-Electron Energy = 925.4367737037863435
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -578.5837912365333295



Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr

Properties computed using the SCF density matrix

Nuclear Dipole Moment: (a.u.)
X: 5.9427 Y: 0.0002 Z: -2.5413

Electronic Dipole Moment: (a.u.)
X: -5.2636 Y: -0.0001 Z: 1.8109

Dipole Moment: (a.u.)
X: 0.6791 Y: 0.0001 Z: -0.7304 Total: 0.9974

Dipole Moment: (Debye)
X: 1.7261 Y: 0.0002 Z: -1.8566 Total: 2.5350


*** tstop() called on compute2 at Fri Jan 26 09:29:24 2018
Module time:
user time = 6.95 seconds = 0.12 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 7 seconds = 0.12 minutes
Total time:
user time = 6.95 seconds = 0.12 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 7 seconds = 0.12 minutes


Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr

Properties computed using the density matrix

Mulliken Charges: (a.u.)
Center Symbol Alpha Beta Spin Total
1 C 2.96833 2.96833 0.00000 0.06334
2 C 3.03601 3.03601 0.00000 -0.07203
3 C 3.03601 3.03601 0.00000 -0.07202
4 C 2.96833 2.96833 0.00000 0.06335
5 O 4.12220 4.12220 0.00000 -0.24440
6 C 3.03649 3.03649 0.00000 -0.07299
7 C 3.03650 3.03650 0.00000 -0.07300
8 C 2.84440 2.84440 0.00000 0.31121
9 N 3.69035 3.69035 0.00000 -0.38070
10 C 2.84440 2.84440 0.00000 0.31120
11 O 4.13181 4.13181 0.00000 -0.26362
12 H 0.38743 0.38743 0.00000 0.22515
13 O 4.13181 4.13181 0.00000 -0.26362
14 H 0.46128 0.46128 0.00000 0.07743
15 H 0.46129 0.46129 0.00000 0.07742
16 H 0.45928 0.45928 0.00000 0.08144
17 H 0.46239 0.46239 0.00000 0.07521
18 H 0.46240 0.46240 0.00000 0.07521
19 H 0.45928 0.45928 0.00000 0.08143

Total alpha = 43.00000, Total beta = 43.00000, Total charge = -0.00000

Molecular point group: c1
Full point group: C1

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

Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 1.219390952888 -1.075365983908 0.343744697912 12.000000000000
C 2.519138952888 -0.665208983908 -0.328806302088 12.000000000000
C 2.519200952888 0.665376016092 -0.328318302088 12.000000000000
C 1.219289952888 1.075092016092 0.344144697912 12.000000000000
O 1.016198952888 -0.000324983908 1.283707697912 15.994914619560
C 0.075524952888 0.774295016092 -0.686794302088 12.000000000000
C 0.075366952888 -0.774367983908 -0.686828302088 12.000000000000
C -1.294743047112 -1.164171983908 -0.156906302088 12.000000000000
N -1.993918047112 0.000135016092 0.109189697912 14.003074004780
C -1.294749047112 1.164322016092 -0.157450302088 12.000000000000
O -1.725003047112 2.283112016092 0.017630697912 15.994914619560
H -2.930237047112 0.000220016092 0.496128697912 1.007825032070
O -1.725416047112 -2.282893983908 0.017586697912 15.994914619560
H 0.245312952888 -1.248413983908 -1.651068302088 1.007825032070
H 0.245833952888 1.248378016092 -1.651011302088 1.007825032070
H 1.170603952888 2.042444016092 0.833389697912 1.007825032070
H 3.221539952888 1.344913016092 -0.788210302088 1.007825032070
H 3.221462952888 -1.344466983908 -0.789134302088 1.007825032070
H 1.170907952888 -2.042896983908 0.832655697912 1.007825032070



Variable Map:
----------------------------------------------------------------------------
"CURRENT DIPOLE X" => 1.726119844604
"CURRENT DIPOLE Y" => 0.000202576947
"CURRENT DIPOLE Z" => -1.856558227902
"CURRENT ENERGY" => -578.583791236533
"CURRENT REFERENCE ENERGY" => -578.583791236533
"HF TOTAL ENERGY" => -578.583791236533
"NUCLEAR REPULSION ENERGY" => 719.302193479759
"ONE-ELECTRON ENERGY" => -2223.322758420079
"PCM POLARIZATION ENERGY" => 0.000000000000
"SCF DIPOLE X" => 1.726119844604
"SCF DIPOLE Y" => 0.000202576947
"SCF DIPOLE Z" => -1.856558227902
"SCF ITERATION ENERGY" => -578.583791236533
"SCF ITERATIONS" => 9.000000000000
"SCF TOTAL ENERGY" => -578.583791236533
"TWO-ELECTRON ENERGY" => 925.436773703786



*** Psi4 exiting successfully. Buy a developer a beer!
/usr/local/psi4conda/lib/python2.7/site-packages/v2rdm_casscf/v2rdm_casscf.so loaded.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 594
Registered: 11-2006
Posted on Friday, January 26, 2018 - 10:21 pm:   

The relevant updates for the latest versions of PSI4 are contained in WebMO 18. But the good news for WebMO 17 users is that the PSI4 / WebMO integration code is part of a collaboration between the PSI4 and WebMO team, and that code is available via separate distribution here:

https://github.com/psi4/psi4webmo

Updating with the files form the above repository will likely solve the issue.

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