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test.output.dat
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-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 0.3.399 Driver
Git: Rev {master} db4a06b dirty
J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein,
F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke,
M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl,
W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill,
and T. D. Crawford, WIREs Comput. Mol. Sci. 2, 556-565 (2012)
(doi: 10.1002/wcms.93)
Additional Contributions by
A. E. DePrince, M. Saitow, U. Bozkaya, A. Yu. Sokolov
-----------------------------------------------------------------------
Psi4 started on: Fri Dec 18 22:39:41 2015
Process ID: 72477
PSI4DATADIR: /Users/francesco/Source/psi4/lib
Memory level set to 256.000 MB
==> Input File <==
--------------------------------------------------------------------------
# PYTHONPATH must include directory above plugin directory.
# Define either externally or here, then import plugin.
sys.path.insert(0, './..')
import scf_orbital_overlap
molecule {
O
H 1 R
H 1 R 2 A
R = .9
A = 104.5
#symmetry c1
}
set {
basis sto-3g
scf_type df
e_convergence 8
maxiter 100
}
set scf_orbital_overlap {
print 1
basis1 cc-pVDZ
basis2 cc-pVQZ
}
energy('scf_orbital_overlap')
--------------------------------------------------------------------------
/Users/francesco/Source/scf_orbital_overlap/scf_orbital_overlap.so loaded.
Reading options from the SCF_ORBITAL_OVERLAP block
Calling plugin scf_orbital_overlap.so.
Switched to CC-PVDZ basis There are an even number of electrons - assuming singlet.
Specify the multiplicity with the MULTP option in the
input if this is incorrect
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c2v
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 c2v 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 = 9.779406144413407
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 CORE.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: CC-PVDZ
Number of shells: 12
Number of basis function: 24
Number of Cartesian functions: 25
Spherical Harmonics?: true
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A1 11 11 0 0 0 0
A2 2 2 0 0 0 0
B1 4 4 0 0 0 0
B2 7 7 0 0 0 0
-------------------------------------------------------
Total 24 24 5 5 5 0
-------------------------------------------------------
OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
stored in file 35.
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 42
Number of basis function: 116
Number of Cartesian functions: 131
Spherical Harmonics?: true
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 3.0350535838E-02.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
Occupation by irrep:
A1 A2 B1 B2
DOCC [ 3, 0, 0, 2 ]
@DF-RHF iter 1: -68.78265255457131 -6.87827e+01 5.28939e-01
Occupation by irrep:
A1 A2 B1 B2
DOCC [ 3, 0, 1, 1 ]
@DF-RHF iter 2: -70.02538349367285 -1.24273e+00 3.70174e-01 DIIS
@DF-RHF iter 3: -75.37563695893496 -5.35025e+00 1.60780e-01 DIIS
@DF-RHF iter 4: -75.94201165925637 -5.66375e-01 4.98392e-02 DIIS
@DF-RHF iter 5: -76.02051298419761 -7.85013e-02 3.55828e-03 DIIS
@DF-RHF iter 6: -76.02169870934742 -1.18573e-03 9.84737e-04 DIIS
@DF-RHF iter 7: -76.02174527128605 -4.65619e-05 2.84096e-04 DIIS
@DF-RHF iter 8: -76.02174940860399 -4.13732e-06 2.96547e-05 DIIS
@DF-RHF iter 9: -76.02174956217669 -1.53573e-07 3.26105e-06 DIIS
@DF-RHF iter 10: -76.02174956390775 -1.73105e-09 8.90349e-07 DIIS
@DF-RHF iter 11: -76.02174956403564 -1.27898e-10 1.64357e-07 DIIS
@DF-RHF iter 12: -76.02174956404016 -4.51905e-12 3.82512e-08 DIIS
@DF-RHF iter 13: -76.02174956404033 -1.70530e-13 8.63856e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A1 -20.540074 2A1 -1.368153 1B2 -0.731360
3A1 -0.577297 1B1 -0.497863
Virtual:
4A1 0.194564 2B2 0.263769 3B2 0.833499
5A1 0.912468 6A1 1.159110 2B1 1.197918
4B2 1.251463 7A1 1.438469 1A2 1.493373
3B1 1.689975 8A1 1.858014 5B2 2.002593
6B2 2.594461 9A1 2.644342 4B1 3.338602
2A2 3.397751 10A1 3.586701 11A1 3.935262
7B2 4.214604
Final Occupation by Irrep:
A1 A2 B1 B2
DOCC [ 3, 0, 1, 1 ]
Energy converged.
@DF-RHF Final Energy: -76.02174956404033
=> Energetics <=
Nuclear Repulsion Energy = 9.7794061444134073
One-Electron Energy = -124.1728166199900585
Two-Electron Energy = 38.3716609115363099
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -76.0217495640403342
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
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: -0.1307
Dipole Moment: (a.u.)
X: 0.0000 Y: 0.0000 Z: 0.7864 Total: 0.7864
Dipole Moment: (Debye)
X: 0.0000 Y: 0.0000 Z: 1.9989 Total: 1.9989
Saving occupied orbitals to File 180.
Switched to CC-PVQZ basis There are an even number of electrons - assuming singlet.
Specify the multiplicity with the MULTP option in the
input if this is incorrect
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 256 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c2v
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 c2v 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 = 9.779406144413407
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 CORE.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: CC-PVQZ
Number of shells: 35
Number of basis function: 115
Number of Cartesian functions: 140
Spherical Harmonics?: true
Max angular momentum: 4
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A1 42 42 0 0 0 0
A2 17 17 0 0 0 0
B1 23 23 0 0 0 0
B2 33 33 0 0 0 0
-------------------------------------------------------
Total 115 115 5 5 5 0
-------------------------------------------------------
OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
stored in file 35.
==> 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): 183
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 54
Number of basis function: 208
Number of Cartesian functions: 274
Spherical Harmonics?: true
Max angular momentum: 5
Minimum eigenvalue in the overlap matrix is 3.1738160460E-04.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
Occupation by irrep:
A1 A2 B1 B2
DOCC [ 3, 0, 0, 2 ]
@DF-RHF iter 1: -60.21915120729533 -6.02192e+01 5.32946e-01
Occupation by irrep:
A1 A2 B1 B2
DOCC [ 3, 0, 1, 1 ]
@DF-RHF iter 2: -66.30284577531302 -6.08369e+00 2.78150e-01 DIIS
@DF-RHF iter 3: -75.13237036080233 -8.82952e+00 1.21573e-01 DIIS
@DF-RHF iter 4: -75.95419484353405 -8.21824e-01 2.88746e-02 DIIS
@DF-RHF iter 5: -76.06010547908227 -1.05911e-01 4.98346e-03 DIIS
@DF-RHF iter 6: -76.06084332975789 -7.37851e-04 2.98774e-03 DIIS
@DF-RHF iter 7: -76.06145700770327 -6.13678e-04 2.08344e-04 DIIS
@DF-RHF iter 8: -76.06146538097263 -8.37327e-06 1.77171e-05 DIIS
@DF-RHF iter 9: -76.06146636081695 -9.79844e-07 3.99984e-06 DIIS
@DF-RHF iter 10: -76.06146640757947 -4.67625e-08 4.33814e-07 DIIS
@DF-RHF iter 11: -76.06146640797132 -3.91850e-10 9.91198e-08 DIIS
@DF-RHF iter 12: -76.06146640798536 -1.40403e-11 1.90101e-08 DIIS
@DF-RHF iter 13: -76.06146640798650 -1.13687e-12 4.57679e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A1 -20.549297 2A1 -1.381481 1B2 -0.747147
3A1 -0.592929 1B1 -0.513335
Virtual:
4A1 0.121418 2B2 0.174033 5A1 0.455460
3B2 0.463822 6A1 0.527908 2B1 0.579729
7A1 0.611964 4B2 0.624927 1A2 0.663101
3B1 0.725429 8A1 0.845180 5B2 0.936951
9A1 1.141406 6B2 1.189003 7B2 1.335637
10A1 1.416894 2A2 1.481008 4B1 1.484018
11A1 1.564779 12A1 1.713955 8B2 1.922268
5B1 2.072886 13A1 2.212747 3A2 2.304492
9B2 2.370061 6B1 2.423915 14A1 2.517630
10B2 2.527761 7B1 2.627791 4A2 2.636639
15A1 2.693016 11B2 2.695896 5A2 2.874784
16A1 2.880633 8B1 3.018845 12B2 3.136288
17A1 3.313220 13B2 3.398905 18A1 3.563875
14B2 3.703289 19A1 3.795004 9B1 4.054186
6A2 4.099470 10B1 4.165443 20A1 4.198603
15B2 4.453985 21A1 4.518100 16B2 4.800148
11B1 4.903431 22A1 4.932508 7A2 5.097412
23A1 5.487932 17B2 5.498767 12B1 5.957737
24A1 6.163978 8A2 6.324762 18B2 6.418673
25A1 6.921687 9A2 6.976623 19B2 7.232357
13B1 7.321162 20B2 7.339970 10A2 7.439043
14B1 7.457267 26A1 7.511691 21B2 7.668999
27A1 7.672438 15B1 7.960708 11A2 8.126849
16B1 8.134723 28A1 8.192635 22B2 8.273378
23B2 8.290628 12A2 8.310584 29A1 8.374133
24B2 8.668084 30A1 8.689830 17B1 8.955740
31A1 8.972780 13A2 9.285070 25B2 9.485559
32A1 9.504329 26B2 9.557785 27B2 9.887033
33A1 9.929760 18B1 10.494652 34A1 10.550839
19B1 10.851857 14A2 10.871254 35A1 11.051711
28B2 11.461022 15A2 11.612544 20B1 11.638441
36A1 11.728145 21B1 11.853107 29B2 11.910496
37A1 12.550489 30B2 12.569998 22B1 12.660049
16A2 12.703395 38A1 12.819963 39A1 13.985068
31B2 14.466189 23B1 14.732644 40A1 15.107696
17A2 15.119488 32B2 15.481493 41A1 16.686564
33B2 17.338130 42A1 45.214007
Final Occupation by Irrep:
A1 A2 B1 B2
DOCC [ 3, 0, 1, 1 ]
Energy converged.
@DF-RHF Final Energy: -76.06146640798650
=> Energetics <=
Nuclear Repulsion Energy = 9.7794061444134073
One-Electron Energy = -124.1133672135000694
Two-Electron Energy = 38.2724946611001755
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -76.0614664079864724
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
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: -0.1466
Dipole Moment: (a.u.)
X: 0.0000 Y: 0.0000 Z: 0.7706 Total: 0.7706
Dipole Moment: (Debye)
X: 0.0000 Y: 0.0000 Z: 1.9587 Total: 1.9587
Saving occupied orbitals to File 180.
Orbital overlaps:
--------------------------
Basis 1 Basis 2
--------------------------
0-A1 -> 0-A1 (100.00)
1-A1 -> 1-A1 (99.97)
2-A1 -> 2-A1 (99.87)
3-A1 -> 3-A1 (94.39)
4-A1 -> 5-A1 (75.96)
5-A1 -> 4-A1 (65.30)
6-A1 -> 6-A1 (62.04)
7-A1 -> 7-A1 (70.77)
8-A1 -> 14-A1 (59.36)
9-A1 -> 21-A1 (51.12)
10-A1 -> 20-A1 (67.29)
0-A2 -> 0-A2 (66.82)
1-A2 -> 5-A2 (60.89)
0-B1 -> 0-B1 (99.82)
1-B1 -> 1-B1 (80.59)
2-B1 -> 2-B1 (63.05)
3-B1 -> 3-B1 (50.93)
0-B2 -> 0-B2 (99.96)
1-B2 -> 1-B2 (91.96)
2-B2 -> 2-B2 (73.34)
3-B2 -> 3-B2 (59.79)
4-B2 -> 9-B2 (61.52)
5-B2 -> 10-B2 (69.98)
6-B2 -> 16-B2 (54.75)
--------------------------
*** PSI4 exiting successfully. Buy a developer a beer!