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|
******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:38:43 2008
-----------------------------------------------------------------------
PSI3: An Open-Source Ab Initio Electronic Structure Package
Version 3.4 Alpha
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
-----------------------------------------------------------------------
PSI3 will perform a RHF SCF Diagonal Born-Oppenheimer Correction (DBOC) computation.
The following programs will be executed:
input
input
dboc
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:38:43 2008
--------------
INPUT
--------------
LABEL = cc-pVDZ RHF DBOC for H2O
SHOWNORM = 0
PUREAM = 0
PRINT_LVL = 1
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
Coordinates after reading z-matrices
1 2 3
1 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 1.8119638
3 1.7554850 0.0000000 -0.4488709
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 0.000000000000
HYDROGEN 0.000000000000 0.000000000000 1.811963764149
HYDROGEN 1.755485012806 0.000000000000 -0.448870863839
-Rotational constants (cm-1) :
A = 27.23200 B = 14.58112 C = 9.49637
It is an asymmetric top.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 -0.124368469971 0.000000000000
HYDROGEN 1.431179657249 0.986908935209 -0.000000000000
HYDROGEN -1.431179657249 0.986908935209 -0.000000000000
-SYMMETRY INFORMATION:
Computational point group is C2v
Number of irr. rep. = 4
Number of atoms = 3
Number of unique atoms = 2
-BASIS SETS:
-Basis set on unique center 1:
( (S ( 11720.00000000 0.00071000)
( 1759.00000000 0.00547000)
( 400.80000000 0.02783700)
( 113.70000000 0.10480000)
( 37.03000000 0.28306200)
( 13.27000000 0.44871900)
( 5.02500000 0.27095200)
( 1.01300000 0.01545800)
( 0.30230000 -0.00258500) )
(S ( 11720.00000000 -0.00016000)
( 1759.00000000 -0.00126300)
( 400.80000000 -0.00626700)
( 113.70000000 -0.02571600)
( 37.03000000 -0.07092400)
( 13.27000000 -0.16541100)
( 5.02500000 -0.11695500)
( 1.01300000 0.55736800)
( 0.30230000 0.57275900) )
(S ( 0.30230000 1.00000000) )
(P ( 17.70000000 0.04301800)
( 3.85400000 0.22891300)
( 1.04600000 0.50872800)
( 0.27530000 0.46053100) )
(P ( 0.27530000 1.00000000) )
(D ( 1.18500000 1.00000000) )
)
-Basis set on unique center 2:
( (S ( 13.01000000 0.01968500)
( 1.96200000 0.13797700)
( 0.44460000 0.47814800)
( 0.12200000 0.50124000) )
(S ( 0.12200000 1.00000000) )
(P ( 0.72700000 1.00000000) )
)
-BASIS SET INFORMATION:
Total number of shells = 12
Number of primitives = 31
Number of AO = 25
Number of SO = 24
Irrep Number of SO
----- ------------
1 11
2 2
3 4
4 7
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.124368469971
HYDROGEN -0.000000000000 1.431179657249 0.986908935209
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.124368469971
HYDROGEN -0.000000000000 1.431179657249 0.986908935209
HYDROGEN -0.000000000000 -1.431179657249 0.986908935209
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.065812964802
HYDROGEN -0.000000000000 0.757347713848 0.522249755348
HYDROGEN -0.000000000000 -0.757347713848 0.522249755348
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.124368469971
HYDROGEN -0.000000000000 1.431179657249 0.986908935209
HYDROGEN -0.000000000000 -1.431179657249 0.986908935209
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 9.179560807348
-The Interatomic Distances in angstroms:
1 2 3
1 0.0000000
2 0.9588500 0.0000000
3 0.9588500 1.5146954 0.0000000
Note: To print *all* bond angles, out-of-plane
angles, and torsion angles set print = 3
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:38:43 2008
user time = 0.03 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:38:43 2008
--------------
INPUT
--------------
LABEL = cc-pVDZ RHF DBOC for H2O
SHOWNORM = 0
PUREAM = 0
PRINT_LVL = 1
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
Coordinates after reading z-matrices
1 2 3
1 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 1.8119638
3 1.7554850 0.0000000 -0.4488709
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 0.000000000000
HYDROGEN 0.000000000000 0.000000000000 1.811963764149
HYDROGEN 1.755485012806 0.000000000000 -0.448870863839
-Rotational constants (cm-1) :
A = 27.23200 B = 14.58112 C = 9.49637
It is an asymmetric top.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 -0.124368469971 0.000000000000
HYDROGEN 1.431179657249 0.986908935209 -0.000000000000
HYDROGEN -1.431179657249 0.986908935209 -0.000000000000
-SYMMETRY INFORMATION:
Computational point group is C2v
Number of irr. rep. = 4
Number of atoms = 3
Number of unique atoms = 2
-BASIS SETS:
-Basis set on unique center 1:
( (S ( 11720.00000000 0.00071000)
( 1759.00000000 0.00547000)
( 400.80000000 0.02783700)
( 113.70000000 0.10480000)
( 37.03000000 0.28306200)
( 13.27000000 0.44871900)
( 5.02500000 0.27095200)
( 1.01300000 0.01545800)
( 0.30230000 -0.00258500) )
(S ( 11720.00000000 -0.00016000)
( 1759.00000000 -0.00126300)
( 400.80000000 -0.00626700)
( 113.70000000 -0.02571600)
( 37.03000000 -0.07092400)
( 13.27000000 -0.16541100)
( 5.02500000 -0.11695500)
( 1.01300000 0.55736800)
( 0.30230000 0.57275900) )
(S ( 0.30230000 1.00000000) )
(P ( 17.70000000 0.04301800)
( 3.85400000 0.22891300)
( 1.04600000 0.50872800)
( 0.27530000 0.46053100) )
(P ( 0.27530000 1.00000000) )
(D ( 1.18500000 1.00000000) )
)
-Basis set on unique center 2:
( (S ( 13.01000000 0.01968500)
( 1.96200000 0.13797700)
( 0.44460000 0.47814800)
( 0.12200000 0.50124000) )
(S ( 0.12200000 1.00000000) )
(P ( 0.72700000 1.00000000) )
)
-BASIS SET INFORMATION:
Total number of shells = 12
Number of primitives = 31
Number of AO = 25
Number of SO = 24
Irrep Number of SO
----- ------------
1 11
2 2
3 4
4 7
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.124368469971
HYDROGEN -0.000000000000 1.431179657249 0.986908935209
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.124368469971
HYDROGEN -0.000000000000 1.431179657249 0.986908935209
HYDROGEN -0.000000000000 -1.431179657249 0.986908935209
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.065812964802
HYDROGEN -0.000000000000 0.757347713848 0.522249755348
HYDROGEN -0.000000000000 -0.757347713848 0.522249755348
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.124368469971
HYDROGEN -0.000000000000 1.431179657249 0.986908935209
HYDROGEN -0.000000000000 -1.431179657249 0.986908935209
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 9.179560807348
-The Interatomic Distances in angstroms:
1 2 3
1 0.0000000
2 0.9588500 0.0000000
3 0.9588500 1.5146954 0.0000000
Note: To print *all* bond angles, out-of-plane
angles, and torsion angles set print = 3
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:38:43 2008
user time = 0.04 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:38:44 2008
----------------------------------------------
DBOC: diagonal Born-Oppenheimer correction
evaluation by numerical differentiation
----------------------------------------------
-Reference Geometry:
8 0.0000000000 0.0000000000 -0.1243684700
1 -0.0000000000 1.4311796572 0.9869089352
1 -0.0000000000 -1.4311796572 0.9869089352
-OPTIONS:
Label = cc-pVDZ RHF DBOC for H2O
# of disp. per coord = 2
Displacement size = 0.000500 a.u.
Wave function = RHF SCF
Print level = 1
Memory = 244 MB
Number of threads = 1
sizeof(double) = 8
sizeof(long double) = 16
sizeof(FLOAT) = 8
Cartesian displacements:
atom 1 x symm degen 1.0
atom 1 y nonsymm degen 1.0
atom 1 z nonsymm degen 1.0
atom 2 x symm degen 2.0
atom 2 y nonsymm degen 2.0
atom 2 z nonsymm degen 2.0
By default, using the most abundant isotope for each element
<d2/dx2> = -45.191064250271751
DBOC contribution = 0.0007751749 a.u.
<d2/dx2> = -45.872647719713555
DBOC contribution = 0.0007868663 a.u.
<d2/dx2> = -45.511615295534824
DBOC contribution = 0.0007806734 a.u.
<d2/dx2> = -0.204435924633373
DBOC contribution = 0.0001113393 a.u.
<d2/dx2> = -0.263907125708229
DBOC contribution = 0.0001437283 a.u.
<d2/dx2> = -0.252055226912518
DBOC contribution = 0.0001372736 a.u.
E(DBOC) = 0.002735055881274 a.u.
E(DBOC) = 600.27538 cm^{-1}
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:38:49 2008
user time = 0.02 seconds = 0.00 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 5 seconds = 0.08 minutes
--------------------------
PSI3 Computation Completed
--------------------------
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:38:49 2008
Total PSI3 wall time 6 seconds = 0.10 minutes
******************************************************************************
|
