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output.dat
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-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.2a1.dev458
Git: Rev {master} efadaad
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)
-----------------------------------------------------------------------
Psi4 started on: Monday, 31 July 2017 11:29AM
Process ID: 3666
PSIDATADIR: /anaconda/envs/psi4env/share/psi4
Memory: 500.0 MiB
Threads: 1
==> Input File <==
--------------------------------------------------------------------------
# PYTHONPATH must include directory above plugin directory.
# Define either externally or here, then import plugin.
sys.path.insert(0, './..')
import myscf
molecule {
O
H 1 R
H 1 R 2 A
R = .9
A = 104.5
symmetry c1
}
set {
scf_type df
basis sto-3g
}
set myscf {
print 1
}
energy('myscf')
myscf.exampleFN()
--------------------------------------------------------------------------
/Users/tarinihardikar/Desktop/Dartmouth/myscf/myscf.so loaded.
*** tstart() called on tarinis-air.wireless.dartmouth.edu
*** at Mon Jul 31 11:29:20 2017
=> Loading Basis Set <=
Name: STO-3G
Role: ORBITAL
Keyword: BASIS
atoms 1 entry O line 81 file /anaconda/envs/psi4env/share/psi4/basis/sto-3g.gbs
atoms 2-3 entry H line 19 file /anaconda/envs/psi4env/share/psi4/basis/sto-3g.gbs
There are an even number of electrons - assuming singlet.
Specify the multiplicity in the molecule input block.
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF Reference
1 Threads, 500 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C2v
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
O 0.000000000000 0.000000000000 -0.061664597379 15.994914619560
H 0.000000000000 -0.711620616369 0.489330954652 1.007825032070
H 0.000000000000 0.711620616369 0.489330954652 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 31.01920 B = 16.51522 C = 10.77722 [cm^-1]
Rotational constants: A = 929932.18007 B = 495113.78280 C = 323092.90466 [MHz]
Nuclear repulsion = 9.779406144413409
Charge = 0
Multiplicity = 1
Electrons = 10
Nalpha = 5
Nbeta = 5
==> 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: STO-3G
Blend: STO-3G
Number of shells: 5
Number of basis function: 7
Number of Cartesian functions: 7
Spherical Harmonics?: true
Max angular momentum: 1
=> Loading Basis Set <=
Name: (STO-3G AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry O line 323 file /anaconda/envs/psi4env/share/psi4/basis/def2-svp-jkfit.gbs
atoms 2-3 entry H line 23 file /anaconda/envs/psi4env/share/psi4/basis/def2-svp-jkfit.gbs
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 7 7 0 0 0 0
-------------------------------------------------------
Total 7 7 5 5 5 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): 375
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: 37
Number of basis function: 113
Number of Cartesian functions: 133
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 3.0451397022E-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: -74.96118742662229 -7.49612e+01 2.44799e-01
@DF-RHF iter 1: -74.90833406881957 5.28534e-02 3.07367e-02
@DF-RHF iter 2: -74.94378739422558 -3.54533e-02 4.75005e-03 DIIS
@DF-RHF iter 3: -74.94488346593019 -1.09607e-03 1.80516e-03 DIIS
@DF-RHF iter 4: -74.94510339694327 -2.19931e-04 1.60114e-04 DIIS
@DF-RHF iter 5: -74.94510475564927 -1.35871e-06 9.14325e-06 DIIS
@DF-RHF iter 6: -74.94510475880921 -3.15994e-09 5.66041e-07 DIIS
@DF-RHF iter 7: -74.94510475882154 -1.23350e-11 1.10399e-08 DIIS
@DF-RHF iter 8: -74.94510475882150 4.26326e-14 3.21669e-11 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -20.236403 2A -1.300494 3A -0.649306
4A -0.460191 5A -0.396293
Virtual:
6A 0.664877 7A 0.813382
Final Occupation by Irrep:
A
DOCC [ 5 ]
Energy converged.
@DF-RHF Final Energy: -74.94510475882150
=> Energetics <=
Nuclear Repulsion Energy = 9.7794061444134091
One-Electron Energy = -123.3636499643390181
Two-Electron Energy = 38.6391390611041032
Total Energy = -74.9451047588215005
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: 0.0000 Y: 0.0000 Z: 0.9172
Electronic Dipole Moment: (a.u.)
X: -0.0000 Y: -0.0000 Z: -0.2096
Dipole Moment: (a.u.)
X: -0.0000 Y: -0.0000 Z: 0.7076 Total: 0.7076
Dipole Moment: (Debye)
X: -0.0000 Y: -0.0000 Z: 1.7984 Total: 1.7984
*** tstop() called on tarinis-air.wireless.dartmouth.edu at Mon Jul 31 11:29:20 2017
Module time:
user time = 0.39 seconds = 0.01 minutes
system time = 0.04 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.39 seconds = 0.01 minutes
system time = 0.04 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
MINTS: Wrapper to libmints.
by Justin Turney
Calculation information:
Number of threads: 1
Number of atoms: 3
Number of AO shells: 5
Number of SO shells: 5
Number of primitives: 15
Number of atomic orbitals: 7
Number of basis functions: 7
Number of irreps: 1
Integral cutoff 0.00e+00
Number of functions per irrep: [ 7 ]
OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
stored in file 35.
Computing two-electron integrals...done
Computed 231 non-zero two-electron integrals.
Stored in file 33.
Reading options from the MYSCF block
Calling plugin myscf.so.
Hello from my first Psi4 plugin! THIS IS TERRIFYING.
Molecular point group: c1
Full point group: C2v
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
O 0.000000000000 0.000000000000 -0.061664597379 15.994914619560
H 0.000000000000 -0.711620616369 0.489330954652 1.007825032070
H 0.000000000000 0.711620616369 0.489330954652 1.007825032070
-AO BASIS SET INFORMATION:
Name = STO-3G
Blend = STO-3G
Total number of shells = 5
Number of primitives = 15
Number of AO = 7
Number of SO = 7
Maximum AM = 1
Spherical Harmonics = TRUE
-Contraction Scheme:
Atom Type All Primitives // Shells:
------ ------ --------------------------
1 O 6s 3p // 2s 1p
2 H 3s // 1s
3 H 3s // 1s
==> AO Basis Functions <==
[ STO-3G ]
spherical
****
O 1
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
****
H 2
S 3 1.00
3.42525091 0.15432897
0.62391373 0.53532814
0.16885540 0.44463454
****
H 3
S 3 1.00
3.42525091 0.15432897
0.62391373 0.53532814
0.16885540 0.44463454
****
No. basis functions: 7
No. auxiliary basis functions: 113
No. electrons: 10
e_convergence: 1.000e-06
d_convergence: 1.000e-08
maxiter: 50
==> DF Tensor (by Rob Parrish) <==
=> Primary Basis Set <=
Basis Set: STO-3G
Blend: STO-3G
Number of shells: 5
Number of basis function: 7
Number of Cartesian functions: 7
Spherical Harmonics?: true
Max angular momentum: 1
=> Auxiliary Basis Set <=
Basis Set: (STO-3G AUX)
Blend: DEF2-SVP-JKFIT
Number of shells: 37
Number of basis function: 113
Number of Cartesian functions: 133
Spherical Harmonics?: true
Max angular momentum: 4
0 -71.471254054032 46.836976666163 1.897398367075
1 -75.076809034039 3.605554980007 0.112061053541
2 -74.940295140492 0.136513893547 0.028486807507
3 -74.946355777347 0.006060636855 0.010519702816
4 -74.945509791392 0.000845985955 0.004071261334
5 -74.945280634194 0.000229157198 0.001631352920
6 -74.945177457892 0.000103176302 0.000664268555
7 -74.945134874313 0.000042583580 0.000272761967
8 -74.945117228879 0.000017645434 0.000112497614
9 -74.945109924645 0.000007304234 0.000046510048
10 -74.945106899586 0.000003025059 0.000019254367
11 -74.945105646211 0.000001253375 0.000007976956
12 -74.945105126726 0.000000519485 0.000003306204
13 -74.945104911368 0.000000215358 0.000001370652
14 -74.945104822077 0.000000089291 0.000000568310
15 -74.945104785052 0.000000037025 0.000000235655
16 -74.945104769699 0.000000015353 0.000000097721
17 -74.945104763332 0.000000006367 0.000000040524
18 -74.945104760692 0.000000002640 0.000000016805
19 -74.945104759597 0.000000001095 0.000000006969
SCF iterations converged!
* SCF total energy: -74.945104759597
*** Psi4 exiting successfully. Buy a developer a beer!