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-----------------------------------------------------------------------
PSI4: An Open-Source Ab Initio Electronic Structure Package
PSI 4.0 Driver
Git: Rev {master} 93a5e8d84afd652e6226b966a114479f5ca1a459
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: 03-28-2015 09:26:10 PM EDT
Process ID: 8115
PSI4DATADIR: /home/seba/hackathon/psi4public/lib
Memory level set to 256.000 MB
==> Input File <==
--------------------------------------------------------------------------
molecule O2 {
O 0.0 0.0 0.0
O 0.0 0.0 3.0
units au
}
plugin_load("fcidump/fcidump.so")
set basis cc-pVDZ
set reference rhf
set e_convergence 1e-12
set d_convergence 1e-12
set ints_tolerance 0.0
set fcidump dumpfilename O2.ccpvdz.fcidump
scf()
plugin("fcidump.so")
--------------------------------------------------------------------------
fcidump/fcidump.so loaded.
*** tstart() called on seb-latitude
*** at Sat Mar 28 21:26:10 2015
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: d2h
Full point group: D_inf_h
Geometry (in Bohr), charge = 0, multiplicity = 1:
Center X Y Z
------------ ----------------- ----------------- -----------------
O 0.000000000000 0.000000000000 -1.500000000000
O 0.000000000000 0.000000000000 1.500000000000
Running in d2h symmetry.
Rotational constants: A = ************ B = 0.83637 C = 0.83637 [cm^-1]
Rotational constants: A = ************ B = 25073.81943 C = 25073.81943 [MHz]
Nuclear repulsion = 21.333333333333332
Charge = 0
Multiplicity = 1
Electrons = 16
Nalpha = 8
Nbeta = 8
==> Algorithm <==
SCF Algorithm Type is PK.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-12
Density threshold = 1.00e-12
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVDZ
Number of shells: 12
Number of basis function: 28
Number of Cartesian functions: 30
Spherical Harmonics?: true
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
Ag 7 7 0 0 0 0
B1g 1 1 0 0 0 0
B2g 3 3 0 0 0 0
B3g 3 3 0 0 0 0
Au 1 1 0 0 0 0
B1u 7 7 0 0 0 0
B2u 3 3 0 0 0 0
B3u 3 3 0 0 0 0
-------------------------------------------------------
Total 28 28 8 8 8 0
-------------------------------------------------------
Starting with a DF guess...
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: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 48
Number of basis function: 140
Number of Cartesian functions: 162
Spherical Harmonics?: true
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 5.7093787453E-02.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -141.53912622019010 -1.41539e+02 2.79745e-01
@DF-RHF iter 2: -147.99159771302226 -6.45247e+00 1.61603e-01 DIIS
@DF-RHF iter 3: -149.22062388391637 -1.22903e+00 1.76160e-02 DIIS
@DF-RHF iter 4: -149.23986957631348 -1.92457e-02 3.29863e-03 DIIS
@DF-RHF iter 5: -149.24079819486789 -9.28619e-04 5.52810e-04 DIIS
@DF-RHF iter 6: -149.24082117543369 -2.29806e-05 6.57428e-05 DIIS
@DF-RHF iter 7: -149.24082151167988 -3.36246e-07 9.89827e-06 DIIS
@DF-RHF iter 8: -149.24082151813306 -6.45318e-09 1.43113e-06 DIIS
@DF-RHF iter 9: -149.24082151826352 -1.30456e-10 6.70887e-08 DIIS
@DF-RHF iter 10: -149.24082151826400 -4.83169e-13 8.68494e-09 DIIS
@DF-RHF iter 11: -149.24082151826408 -8.52651e-14 5.82603e-10 DIIS
@DF-RHF iter 12: -149.24082151826403 5.68434e-14 1.91606e-11 DIIS
@DF-RHF iter 13: -149.24082151826397 5.68434e-14 7.47800e-13 DIIS
DF guess converged.
==> Integral Setup <==
MINTS: Wrapper to libmints.
by Justin Turney
Calculation information:
Number of atoms: 2
Number of AO shells: 12
Number of SO shells: 6
Number of primitives: 44
Number of atomic orbitals: 30
Number of basis functions: 28
Number of irreps: 8
Integral cutoff 0.00e+00
Number of functions per irrep: [ 7 1 3 3 1 7 3 3 ]
OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
stored in file 35.
Computing two-electron integrals...done
Computed 10719 non-zero two-electron integrals.
Stored in file 33.
Batch 1 pq = [ 0, 82] index = [ 0,3403]
==> DiskJK: Disk-Based J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
Memory (MB): 183
Schwarz Cutoff: 0E+00
@RHF iter 14: -149.24094181470420 -1.20296e-04 1.77614e-05 DIIS
@RHF iter 15: -149.24094182712230 -1.24181e-08 2.53674e-06 DIIS
@RHF iter 16: -149.24094182754493 -4.22631e-10 6.98467e-07 DIIS
@RHF iter 17: -149.24094182757750 -3.25713e-11 1.43879e-07 DIIS
@RHF iter 18: -149.24094182757923 -1.73372e-12 1.29989e-08 DIIS
@RHF iter 19: -149.24094182757921 2.84217e-14 2.93274e-09 DIIS
@RHF iter 20: -149.24094182757921 0.00000e+00 3.09980e-10 DIIS
@RHF iter 21: -149.24094182757929 -8.52651e-14 2.03449e-11 DIIS
@RHF iter 22: -149.24094182757926 2.84217e-14 2.71960e-12 DIIS
@RHF iter 23: -149.24094182757926 0.00000e+00 1.32428e-13 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1B1u -20.711769 1Ag -20.711727 2Ag -1.399002
2B1u -1.180606 1B2u -0.656738 1B3u -0.656738
1B3g -0.538079 1B2g -0.538079
Virtual:
3Ag -0.144463 3B1u 0.224200 2B2u 1.079408
2B3u 1.079408 4B1u 1.110435 2B2g 1.219207
2B3g 1.219207 4Ag 1.259797 5Ag 1.472413
5B1u 1.828800 6Ag 2.536474 3B3u 2.645116
3B2u 2.645116 7Ag 2.847614 1B1g 2.847614
1Au 2.904987 6B1u 2.904987 3B3g 3.111460
3B2g 3.111460 7B1u 3.812831
Final Occupation by Irrep:
Ag B1g B2g B3g Au B1u B2u B3u
DOCC [ 2, 0, 1, 1, 0, 2, 1, 1 ]
Energy converged.
@RHF Final Energy: -149.24094182757926
=> Energetics <=
Nuclear Repulsion Energy = 21.3333333333333321
One-Electron Energy = -248.3630773346292813
Two-Electron Energy = 77.7888021737166611
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -149.2409418275792632
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: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.0000 Y: 0.0000 Z: 0.0000
Dipole Moment: (a.u.)
X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000
Dipole Moment: (Debye)
X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000
Saving occupied orbitals to File 180.
*** tstop() called on seb-latitude at Sat Mar 28 21:26:11 2015
Module time:
user time = 0.63 seconds = 0.01 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 0.63 seconds = 0.01 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Reading options from the FCIDUMP block
Calling plugin fcidump.so.
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (nn|nn) nbuckets = 1
Transforming the one-electron integrals and constructing Fock matrices
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
Created the file O2.CCPVDZ.FCIDUMP
*** PSI4 exiting successfully. Buy a developer a beer!
|
