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-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.2.1 release
Git: Rev {HEAD} 406f4de
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, and R. A. Shaw
-----------------------------------------------------------------------
Psi4 started on: Friday, 14 August 2020 05:35PM
Process ID: 3223354
Host: homesvr
PSIDATADIR: /home/minsikcho/anaconda3/envs/p4env/share/psi4
Memory: 500.0 MiB
Threads: 1
==> Input File <==
--------------------------------------------------------------------------
molecule water {
0 1
C 0.5624536922E+01 0.5580593209E+01 0.5737851476E+01
O 0.6370172858E+01 0.6285468169E+01 0.6242558618E+01}
set {
basis sto-3g
print_basis true
print_mos true
cubeprop_tasks ['density']
cubic_grid_spacing [0.1, 0.1, 0.1]
}
scf_e, scf_wfn = energy('scf', return_wfn=True)
cubeprop(scf_wfn)
--------------------------------------------------------------------------
*** tstart() called on homesvr
*** at Fri Aug 14 17:35:54 2020
=> Loading Basis Set <=
Name: STO-3G
Role: ORBITAL
Keyword: BASIS
atoms 1 entry C line 61 file /home/minsikcho/anaconda3/envs/p4env/share/psi4/basis/sto-3g.gbs
atoms 2 entry O line 81 file /home/minsikcho/anaconda3/envs/p4env/share/psi4/basis/sto-3g.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF Reference
1 Threads, 500 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c2v
Full point group: C_inf_v
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 0.000000000000 0.000000000000 -0.653329232126 12.000000000000
O 0.000000000000 -0.000000000000 0.490152712408 15.994914619560
Running in c2v symmetry.
Rotational constants: A = ************ B = 1.88042 C = 1.88042 [cm^-1]
Rotational constants: A = ************ B = 56373.44143 C = 56373.44143 [MHz]
Nuclear repulsion = 22.213298717777267
Charge = 0
Multiplicity = 1
Electrons = 14
Nalpha = 7
Nbeta = 7
==> 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: 6
Number of basis function: 10
Number of Cartesian functions: 10
Spherical Harmonics?: true
Max angular momentum: 1
=> Loading Basis Set <=
Name: (STO-3G AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry C line 203 file /home/minsikcho/anaconda3/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs
atoms 2 entry O line 323 file /home/minsikcho/anaconda3/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs
-AO BASIS SET INFORMATION:
Name = STO-3G
Blend = STO-3G
Total number of shells = 6
Number of primitives = 18
Number of AO = 10
Number of SO = 10
Maximum AM = 1
Spherical Harmonics = TRUE
-Contraction Scheme:
Atom Type All Primitives // Shells:
------ ------ --------------------------
1 C 6s 3p // 2s 1p
2 O 6s 3p // 2s 1p
==> AO Basis Functions <==
[ STO-3G ]
spherical
****
C 1
S 3 1.00
71.61683700 0.15432897
13.04509600 0.53532814
3.53051220 0.44463454
S 3 1.00
2.94124940 -0.09996723
0.68348310 0.39951283
0.22228990 0.70011547
P 3 1.00
2.94124940 0.15591627
0.68348310 0.60768372
0.22228990 0.39195739
****
O 2
S 3 1.00
130.70932000 0.15432897
23.80886100 0.53532814
6.44360830 0.44463454
S 3 1.00
5.03315130 -0.09996723
1.16959610 0.39951283
0.38038900 0.70011547
P 3 1.00
5.03315130 0.15591627
1.16959610 0.60768372
0.38038900 0.39195739
****
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A1 6 6 0 0 0 0
A2 0 0 0 0 0 0
B1 2 2 0 0 0 0
B2 2 2 0 0 0 0
-------------------------------------------------------
Total 10 10 7 7 7 0
-------------------------------------------------------
==> Integral Setup <==
DFHelper Memory: AOs need 0.000 [GiB]; user supplied 0.366 [GiB]. Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Memory (MB): 375
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 0.0000
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (STO-3G AUX)
Blend: DEF2-SVP-JKFIT
Number of shells: 50
Number of basis function: 152
Number of Cartesian functions: 182
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 2.1270366289E-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: -111.40685301506507 -1.11407e+02 3.25170e-01
@DF-RHF iter 1: -111.17927480127446 2.27578e-01 3.52055e-02
@DF-RHF iter 2: -111.20173428020712 -2.24595e-02 3.41501e-02 DIIS
@DF-RHF iter 3: -111.22451638314718 -2.27821e-02 5.35473e-03 DIIS
@DF-RHF iter 4: -111.22559612909315 -1.07975e-03 5.89760e-04 DIIS
@DF-RHF iter 5: -111.22561219565823 -1.60666e-05 8.31361e-05 DIIS
@DF-RHF iter 6: -111.22561255980784 -3.64150e-07 8.65870e-06 DIIS
@DF-RHF iter 7: -111.22561256821538 -8.40754e-09 3.80509e-06 DIIS
@DF-RHF iter 8: -111.22561257026223 -2.04685e-09 4.93594e-07 DIIS
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1A1 -20.416738 2A1 -11.092442 3A1 -1.446949
4A1 -0.697118 1B2 -0.541165 1B1 -0.541165
5A1 -0.445273
Virtual:
2B1 0.307004 2B2 0.307004 6A1 1.012689
Final Occupation by Irrep:
A1 A2 B1 B2
DOCC [ 5, 0, 1, 1 ]
Energy converged.
@DF-RHF Final Energy: -111.22561257026223
=> Energetics <=
Nuclear Repulsion Energy = 22.2132987177772669
One-Electron Energy = -196.5161248323351799
Two-Electron Energy = 63.0772135442956881
Total Energy = -111.2256125702622285
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: -0.0000 Y: 0.0000 Z: 0.0024
Electronic Dipole Moment: [e a0]
X: 0.0000 Y: 0.0000 Z: 0.0486
Dipole Moment: [e a0]
X: -0.0000 Y: 0.0000 Z: 0.0510 Total: 0.0510
Dipole Moment: [D]
X: -0.0000 Y: 0.0000 Z: 0.1296 Total: 0.1296
==> Molecular Orbitals <==
1 2 3 4 5
1 C1 s0 -0.0004202 0.9936246 0.1241454 0.1691711 0.0000000
2 C1 s0 0.0083517 0.0262137 -0.2433043 -0.5566598 0.0000000
3 C1 p0 0.0071708 0.0068673 -0.1660116 -0.0652130 0.0000000
4 C1 p+1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
5 C1 p-1 0.0000000 0.0000000 0.0000000 0.0000000 0.4456266
6 O2 s0 -0.9941806 -0.0001387 0.2225220 -0.1317371 0.0000000
7 O2 s0 -0.0273845 -0.0068588 -0.7700825 0.6429348 0.0000000
8 O2 p0 0.0065829 0.0011840 0.2113297 0.6161969 0.0000000
9 O2 p+1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10 O2 p-1 0.0000000 0.0000000 0.0000000 0.0000000 0.7938108
Ene -20.4167381 -11.0924422 -1.4469491 -0.6971177 -0.5411649
Sym A1 A1 A1 A1 B2
Occ 2 2 2 2 2
6 7 8 9 10
1 C1 s0 0.0000000 0.1653117 0.0000000 0.0000000 0.1223835
2 C1 s0 0.0000000 -0.7492292 0.0000000 0.0000000 -0.9414923
3 C1 p0 0.0000000 0.5745039 0.0000000 0.0000000 -1.2084581
4 C1 p+1 0.4456266 0.0000000 0.9293426 0.0000000 0.0000000
5 C1 p-1 0.0000000 0.0000000 0.0000000 0.9293426 0.0000000
6 O2 s0 0.0000000 0.0011290 0.0000000 0.0000000 -0.1266405
7 O2 s0 0.0000000 -0.0479145 0.0000000 0.0000000 1.0460446
8 O2 p0 0.0000000 -0.4433985 0.0000000 0.0000000 -0.9596893
9 O2 p+1 0.7938108 0.0000000 -0.6573624 0.0000000 0.0000000
10 O2 p-1 0.0000000 0.0000000 0.0000000 -0.6573624 0.0000000
Ene -0.5411649 -0.4452727 0.3070045 0.3070045 1.0126894
Sym B1 A1 B1 B2 A1
Occ 2 2 0 0 0
*** tstop() called on homesvr at Fri Aug 14 17:35:54 2020
Module time:
user time = 0.39 seconds = 0.01 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.39 seconds = 0.01 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
==> One Electron Grid Properties (v2.0) <==
==> CubicScalarGrid <==
Filepath = .
Total Points = 675783
XYZ Blocking = 10
X Points = 81
Y Points = 81
Z Points = 103
X Spacing = 1.000E-01
Y Spacing = 1.000E-01
Z Spacing = 1.000E-01
X Minimum = -4.000E+00
Y Minimum = -4.000E+00
Z Minimum = -5.254E+00
X Maximum = 4.000E+00
Y Maximum = 4.000E+00
Z Maximum = 4.946E+00
Basis Set: STO-3G
Blend: STO-3G
Number of shells: 6
Number of basis function: 10
Number of Cartesian functions: 10
Spherical Harmonics?: true
Max angular momentum: 1
Psi4 stopped on: Friday, 14 August 2020 05:35PM
Psi4 wall time for execution: 0:00:01.63
*** Psi4 exiting successfully. Buy a developer a beer!
|
