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output.dat
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-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.1 release
Git: Rev {HEAD} add49b9
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. in press (2017).
(doi: 10.1021/acs.jctc.7b00174)
-----------------------------------------------------------------------
Psi4 started on: Tuesday, 19 December 2017 08:21PM
Process ID: 23123
PSIDATADIR: /Users/mash/psi4/psi4conda/share/psi4
Memory: 500.0 MiB
Threads: 1
==> Input File <==
--------------------------------------------------------------------------
#This is a test psi4 input file
#Comments are lines starting with #
memory 600 mb
molecule h2 {
H 0 0 0
H 0 0 1.0
}
set basis 3-21G
set step_type nr
set intrafrag_step_limit 0.1
optimize('scf', g_convergence=10E-6)
--------------------------------------------------------------------------
Memory set to 572.205 MiB by Python driver.
gradient() will perform analytic gradient computation.
*** tstart() called on Mash.local
*** at Tue Dec 19 20:21:59 2017
=> Loading Basis Set <=
Name: 3-21G
Role: ORBITAL
Keyword: BASIS
atoms 1-2 entry H line 20 file /Users/mash/psi4/psi4conda/share/psi4/basis/3-21g.gbs
There are an even number of electrons - assuming singlet.
Specify the multiplicity in the molecule input block.
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 572 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-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: 3-21G
Blend: 3-21G
Number of shells: 4
Number of basis function: 4
Number of Cartesian functions: 4
Spherical Harmonics?: false
Max angular momentum: 0
=> Loading Basis Set <=
Name: (3-21G AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-2 entry H line 22 file /Users/mash/psi4/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
Ag 2 2 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 2 2 0 0 0 0
B2u 0 0 0 0 0 0
B3u 0 0 0 0 0 0
-------------------------------------------------------
Total 4 4 1 1 1 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): 429
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (3-21G AUX)
Blend: DEF2-SVP-JKFIT
Number of shells: 12
Number of basis function: 40
Number of Cartesian functions: 40
Spherical Harmonics?: false
Max angular momentum: 2
Minimum eigenvalue in the overlap matrix is 1.6466380368E-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: -0.79605000334261 -7.96050e-01 3.56999e-02
@DF-RHF iter 1: -1.09099175905919 -2.94942e-01 8.21759e-03
@DF-RHF iter 2: -1.09138299534751 -3.91236e-04 1.24765e-03 DIIS
@DF-RHF iter 3: -1.09139222652419 -9.23118e-06 8.05574e-08 DIIS
@DF-RHF iter 4: -1.09139222652423 -3.79696e-14 3.06829e-12 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ag -0.522938
Virtual:
1B1u 0.188108 2Ag 1.067641 2B1u 1.298658
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: -1.09139222652423
=> Energetics <=
Nuclear Repulsion Energy = 0.5291772085899999
One-Electron Energy = -2.1952619343732738
Two-Electron Energy = 0.5746924992590410
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -1.0913922265242328
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: 0.0000
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
*** tstop() called on Mash.local at Tue Dec 19 20:21:59 2017
Module time:
user time = 0.19 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.19 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
*** tstart() called on Mash.local
*** at Tue Dec 19 20:21:59 2017
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> 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
Nuclear repulsion = 0.529177208590000
==> Basis Set <==
Basis Set: 3-21G
Blend: 3-21G
Number of shells: 4
Number of basis function: 4
Number of Cartesian functions: 4
Spherical Harmonics?: false
Max angular momentum: 0
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 429
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (3-21G AUX)
Blend: DEF2-SVP-JKFIT
Number of shells: 12
Number of basis function: 40
Number of Cartesian functions: 40
Spherical Harmonics?: false
Max angular momentum: 2
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000000000000 0.000000000000 -0.097845194472
2 -0.000000000000 0.000000000000 0.097845194472
*** tstop() called on Mash.local at Tue Dec 19 20:21:59 2017
Module time:
user time = 0.05 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.24 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Internal coordinates to be generated automatically.
Detected frag 1 with atoms: 1
Detected frag 2 with atoms: 2
Unifying fragments since fragment_mode == SINGLE
Connecting fragments 1 and 2
---Fragment 1 Bond Connectivity---
1 : 2
2 : 1
---Fragment 1 Geometry and Gradient---
H 0.0000000000 0.0000000000 -0.9448630664
H 0.0000000000 0.0000000000 0.9448630664
0.0000000000 0.0000000000 -0.0978451945
-0.0000000000 0.0000000000 0.0978451945
Previous optimization step data not found. Starting new optimization.
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 1.889726 1.000000
Current energy : -1.0913922265
Generating empirical Hessian (Schlegel '84) for each fragment.
Taking NR optimization step.
Change in coordinate exceeds step limit of 0.10000.
Scaling displacements by 0.18243
Norm of target step-size 0.10000
Projected energy change by quadratic approximation: -0.0088920300
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,2) = 1.000000 -0.806119 -0.052918 0.947082
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
--------------------------------------------------------------------------------------------- ~
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~
--------------------------------------------------------------------------------------------- ~
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ~
--------------------------------------------------------------------------------------------- ~
1 -1.09139223 -1.09e+00 9.78e-02 9.78e-02 o 1.00e-01 1.00e-01 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H 0.0000000000 0.0000000000 -0.4735411396
H 0.0000000000 0.0000000000 0.4735411396
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: d2h
Full point group: D_inf_h
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H 0.000000000000 0.000000000000 -0.473541139571
H 0.000000000000 0.000000000000 0.473541139571
gradient() will perform analytic gradient computation.
*** tstart() called on Mash.local
*** at Tue Dec 19 20:21:59 2017
=> Loading Basis Set <=
Name: 3-21G
Role: ORBITAL
Keyword: BASIS
atoms 1-2 entry H line 20 file /Users/mash/psi4/psi4conda/share/psi4/basis/3-21g.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 572 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 -0.473541139571 1.007825032070
H 0.000000000000 0.000000000000 0.473541139571 1.007825032070
Running in d2h symmetry.
Rotational constants: A = ************ B = 37.29632 C = 37.29632 [cm^-1]
Rotational constants: A = ************ B = 1118115.40082 C = 1118115.40082 [MHz]
Nuclear repulsion = 0.558744704916200
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 READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: 3-21G
Blend: 3-21G
Number of shells: 4
Number of basis function: 4
Number of Cartesian functions: 4
Spherical Harmonics?: false
Max angular momentum: 0
=> Loading Basis Set <=
Name: (3-21G AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-2 entry H line 22 file /Users/mash/psi4/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
Ag 2 2 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 2 2 0 0 0 0
B2u 0 0 0 0 0 0
B3u 0 0 0 0 0 0
-------------------------------------------------------
Total 4 4 1 1 1 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): 429
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (3-21G AUX)
Blend: DEF2-SVP-JKFIT
Number of shells: 12
Number of basis function: 40
Number of Cartesian functions: 40
Spherical Harmonics?: false
Max angular momentum: 2
Minimum eigenvalue in the overlap matrix is 1.5376219917E-01.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -1.12081512228917 -1.12082e+00 6.26455e-03
@DF-RHF iter 1: -1.10077729637096 2.00378e-02 2.25225e-03
@DF-RHF iter 2: -1.10080697383910 -2.96775e-05 3.38989e-04 DIIS
@DF-RHF iter 3: -1.10080766178785 -6.87949e-07 1.25321e-08 DIIS
@DF-RHF iter 4: -1.10080766178785 -1.33227e-15 2.67404e-13 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ag -0.535588
Virtual:
1B1u 0.203272 2Ag 1.037536 2B1u 1.333008
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: -1.10080766178785
=> Energetics <=
Nuclear Repulsion Energy = 0.5587447049161997
One-Electron Energy = -2.2479289279360137
Two-Electron Energy = 0.5883765612319679
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -1.1008076617878464
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: 0.0000
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
*** tstop() called on Mash.local at Tue Dec 19 20:21:59 2017
Module time:
user time = 0.11 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.37 seconds = 0.01 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
*** tstart() called on Mash.local
*** at Tue Dec 19 20:21:59 2017
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> 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 -0.473541139571 1.007825032070
H 0.000000000000 0.000000000000 0.473541139571 1.007825032070
Nuclear repulsion = 0.558744704916200
==> Basis Set <==
Basis Set: 3-21G
Blend: 3-21G
Number of shells: 4
Number of basis function: 4
Number of Cartesian functions: 4
Spherical Harmonics?: false
Max angular momentum: 0
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 429
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (3-21G AUX)
Blend: DEF2-SVP-JKFIT
Number of shells: 12
Number of basis function: 40
Number of Cartesian functions: 40
Spherical Harmonics?: false
Max angular momentum: 2
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000000000000 -0.000000000000 -0.089891857680
2 0.000000000000 0.000000000000 0.089891857680
*** tstop() called on Mash.local at Tue Dec 19 20:22:00 2017
Module time:
user time = 0.05 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 0.42 seconds = 0.01 minutes
system time = 0.03 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
H 0.0000000000 0.0000000000 -0.8948630664
H 0.0000000000 0.0000000000 0.8948630664
-0.0000000000 -0.0000000000 -0.0898918577
0.0000000000 0.0000000000 0.0898918577
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 1.789726 0.947082
Current energy : -1.1008076618
Energy change for the previous step:
Projected : -0.0088920300
Actual : -0.0094154353
Energy ratio indicates good step: Trust radius increased to 3.000e-01.
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 1
Taking NR optimization step.
Change in coordinate exceeds step limit of 0.30000.
Scaling displacements by 0.26543
Norm of target step-size 0.30000
Projected energy change by quadratic approximation: -0.0233885557
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,2) = 0.947082 -0.740594 -0.158753 0.788329
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
2 -1.10080766 -9.42e-03 8.99e-02 8.99e-02 o 3.00e-01 3.00e-01 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
H 0.0000000000 0.0000000000 -0.3941645583
H 0.0000000000 0.0000000000 0.3941645583
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: d2h
Full point group: D_inf_h
Geometry (in Angstrom), charge = 0, multiplicity = 1:
H 0.000000000000 0.000000000000 -0.394164558282
H 0.000000000000 0.000000000000 0.394164558282
gradient() will perform analytic gradient computation.
*** tstart() called on Mash.local
*** at Tue Dec 19 20:22:00 2017
=> Loading Basis Set <=
Name: 3-21G
Role: ORBITAL
Keyword: BASIS
atoms 1-2 entry H line 20 file /Users/mash/psi4/psi4conda/share/psi4/basis/3-21g.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 572 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 -0.394164558282 1.007825032070
H 0.000000000000 0.000000000000 0.394164558282 1.007825032070
Running in d2h symmetry.
Rotational constants: A = ************ B = 53.83023 C = 53.83023 [cm^-1]
Rotational constants: A = ************ B = 1613789.61362 C = 1613789.61362 [MHz]
Nuclear repulsion = 0.671264320283468
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 READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: 3-21G
Blend: 3-21G
Number of shells: 4
Number of basis function: 4
Number of Cartesian functions: 4
Spherical Harmonics?: false
Max angular momentum: 0
=> Loading Basis Set <=
Name: (3-21G AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-2 entry H line 22 file /Users/mash/psi4/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
Ag 2 2 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 2 2 0 0 0 0
B2u 0 0 0 0 0 0
B3u 0 0 0 0 0 0
-------------------------------------------------------
Total 4 4 1 1 1 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): 429
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (3-21G AUX)
Blend: DEF2-SVP-JKFIT
Number of shells: 12
Number of basis function: 40
Number of Cartesian functions: 40
Spherical Harmonics?: false
Max angular momentum: 2
Minimum eigenvalue in the overlap matrix is 1.1886892077E-01.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -1.18409820839285 -1.18410e+00 2.13161e-02
@DF-RHF iter 1: -1.12071003670379 6.33882e-02 7.66011e-03
@DF-RHF iter 2: -1.12106250210133 -3.52465e-04 1.11315e-03 DIIS
@DF-RHF iter 3: -1.12107011103942 -7.60894e-06 3.60420e-07 DIIS
@DF-RHF iter 4: -1.12107011104022 -7.97806e-13 6.72110e-11 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ag -0.578124
Virtual:
1B1u 0.249978 2Ag 0.946598 2B1u 1.470747
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: -1.12107011104022
=> Energetics <=
Nuclear Repulsion Energy = 0.6712643202834676
One-Electron Energy = -2.4284214065673728
Two-Electron Energy = 0.6360869752436902
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -1.1210701110402150
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: 0.0000
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
*** tstop() called on Mash.local at Tue Dec 19 20:22:00 2017
Module time:
user time = 0.11 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.54 seconds = 0.01 minutes
system time = 0.04 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
*** tstart() called on Mash.local
*** at Tue Dec 19 20:22:00 2017
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> 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 -0.394164558282 1.007825032070
H 0.000000000000 0.000000000000 0.394164558282 1.007825032070
Nuclear repulsion = 0.671264320283468
==> Basis Set <==
Basis Set: 3-21G
Blend: 3-21G
Number of shells: 4
Number of basis function: 4
Number of Cartesian functions: 4
Spherical Harmonics?: false
Max angular momentum: 0
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 429
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (3-21G AUX)
Blend: DEF2-SVP-JKFIT
Number of shells: 12
Number of basis function: 40
Number of Cartesian functions: 40
Spherical Harmonics?: false
Max angular momentum: 2
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000000000000 0.000000000000 -0.035478435782
2 0.000000000000 -0.000000000000 0.035478435782
*** tstop() called on Mash.local at Tue Dec 19 20:22:00 2017
Module time:
user time = 0.05 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.59 seconds = 0.01 minutes
system time = 0.04 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------