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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: Thursday, 30 July 2020 10:30PM
Process ID: 2067849
Host: homesvr
PSIDATADIR: /home/minsikcho/anaconda3/envs/p4env/share/psi4
Memory: 500.0 MiB
Threads: 1
==> Input File <==
--------------------------------------------------------------------------
molecule hydrogen {
0 1
H
H 1 1.0
}
set {
basis sto-3g
print_basis true
print_mos true
cubeprop_tasks ['density']
cubic_grid_spacing [0.5, 0.5, 0.5]
}
scf_e, scf_wfn = energy('scf', return_wfn=True)
cubeprop(scf_wfn)
--------------------------------------------------------------------------
*** tstart() called on homesvr
*** at Thu Jul 30 22:30:10 2020
=> Loading Basis Set <=
Name: STO-3G
Role: ORBITAL
Keyword: BASIS
atoms 1-2 entry H line 19 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: d2h
Full point group: D_inf_h
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H 0.000000000000 0.000000000000 -0.500000000000 1.007825032070
H 0.000000000000 0.000000000000 0.500000000000 1.007825032070
Running in d2h symmetry.
Rotational constants: A = ************ B = 33.45348 C = 33.45348 [cm^-1]
Rotational constants: A = ************ B = 1002910.20547 C = 1002910.20547 [MHz]
Nuclear repulsion = 0.529177208590000
Charge = 0
Multiplicity = 1
Electrons = 2
Nalpha = 1
Nbeta = 1
==> 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: 2
Number of basis function: 2
Number of Cartesian functions: 2
Spherical Harmonics?: true
Max angular momentum: 0
=> Loading Basis Set <=
Name: (STO-3G AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-2 entry H line 23 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 = 2
Number of primitives = 6
Number of AO = 2
Number of SO = 2
Maximum AM = 0
Spherical Harmonics = TRUE
-Contraction Scheme:
Atom Type All Primitives // Shells:
------ ------ --------------------------
1 H 3s // 1s
2 H 3s // 1s
==> AO Basis Functions <==
[ STO-3G ]
spherical
****
H 1
S 3 1.00
3.42525091 0.15432897
0.62391373 0.53532814
0.16885540 0.44463454
****
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
Ag 1 1 0 0 0 0
B1g 0 0 0 0 0 0
B2g 0 0 0 0 0 0
B3g 0 0 0 0 0 0
Au 0 0 0 0 0 0
B1u 1 1 0 0 0 0
B2u 0 0 0 0 0 0
B3u 0 0 0 0 0 0
-------------------------------------------------------
Total 2 2 1 1 1 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: 12
Number of basis function: 36
Number of Cartesian functions: 40
Spherical Harmonics?: true
Max angular momentum: 2
Minimum eigenvalue in the overlap matrix is 5.0351531097E-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: -0.64350626933469 -6.43506e-01 0.00000e+00
@DF-RHF iter 1: -1.06613556513357 -4.22629e-01 0.00000e+00
@DF-RHF iter 2: -1.06613556513357 0.00000e+00 0.00000e+00 DIIS
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1Ag -0.484469
Virtual:
1B1u 0.457494
Final Occupation by Irrep:
Ag B1g B2g B3g Au B1u B2u B3u
DOCC [ 1, 0, 0, 0, 0, 0, 0, 0 ]
Energy converged.
@DF-RHF Final Energy: -1.06613556513357
=> Energetics <=
Nuclear Repulsion Energy = 0.5291772085899999
One-Electron Energy = -2.2216883554204356
Two-Electron Energy = 0.6263755816968615
Total Energy = -1.0661355651335742
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: 0.0000
Electronic Dipole Moment: [e a0]
X: 0.0000 Y: 0.0000 Z: 0.0000
Dipole Moment: [e a0]
X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000
Dipole Moment: [D]
X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000
==> Molecular Orbitals <==
1 2
1 H1 s0 0.5780280 0.9965031
2 H2 s0 0.5780280 -0.9965031
Ene -0.4844686 0.4574939
Sym Ag B1u
Occ 2 0
*** tstop() called on homesvr at Thu Jul 30 22:30:11 2020
Module time:
user time = 0.32 seconds = 0.01 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 0.32 seconds = 0.01 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
==> One Electron Grid Properties (v2.0) <==
==> CubicScalarGrid <==
Filepath = .
Total Points = 6069
XYZ Blocking = 10
X Points = 17
Y Points = 17
Z Points = 21
X Spacing = 5.000E-01
Y Spacing = 5.000E-01
Z Spacing = 5.000E-01
X Minimum = -4.000E+00
Y Minimum = -4.000E+00
Z Minimum = -5.000E+00
X Maximum = 4.000E+00
Y Maximum = 4.000E+00
Z Maximum = 5.000E+00
Basis Set: STO-3G
Blend: STO-3G
Number of shells: 2
Number of basis function: 2
Number of Cartesian functions: 2
Spherical Harmonics?: true
Max angular momentum: 0
Psi4 stopped on: Thursday, 30 July 2020 10:30PM
Psi4 wall time for execution: 0:00:00.35
*** Psi4 exiting successfully. Buy a developer a beer!
|
