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NWChem/QA/tests/dft_cr2/dft_cr2.out
Huub Van Dam 97f303e6f8 HvD: In the CVS era the $Id: $ tags in the source code files would 
automatically be expanded to include useful information about the
checkin (including the file's revision number). With the switch over
to SVN this was lost because SVN only does this expansion if you 
explicitly ask for it (for every single file). 

I have added a script to the contrib directory that sets the appropriate
property to get SVN to do this expansion. This script will make it easy
to do this every time new source files are added. It is called
svn_expand_Id, the script contains some comments that explain the issue
and how it addresses this.  

This checkin sets this property for a subset of the relevant files
(trying to commit all files at once failed with svn crashing). 
In future the script will only affect those files for which the property
was not set before.
2010-10-29 18:04:21 +00:00

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argument 1 = dft_cr2.nw
============================== echo of input deck ==============================
# $Id$
echo
title "Cr2 dimer - Antiferromagnetic solution"
start dft_cr2
geometry cra
cr 0 0 0
symmetry c2v
end
geometry crb
cr 0 0 0
symmetry c2v
end
geometry cr2
cr 0 0 0
cr 0 0 1.7
symmetry c2v
end
basis spherical
* library "Wachters+f"
end
driver
clear
end
dft
convergence energy 1d-9
mult 7
xc pbeop
end
set quickguess t
set geometry cra
dft
mult 7
vectors input atomic output cra.mos
end
task dft
set geometry crb
dft
mult -7
vectors input atomic output crb.mos
end
task dft
set geometry cr2
dft
odft
mult 1
smear
vectors input fragment cra.mos crb.mos output cr2.mos
end
task dft
task dft optimize
unset dft:converged
title "Cr2 dimer - Closed Shell solution"
dft
mult 1
vectors input atomic output cr2cs.mos
end
task dft optimize
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2010
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:30:45 2010
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = dft_cr2.nw
prefix = dft_cr2.
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 16384001 doubles = 125.0 Mbytes
stack = 16384001 doubles = 125.0 Mbytes
global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack)
total = 65536002 doubles = 500.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
NWChem Input Module
-------------------
Cr2 dimer - Antiferromagnetic solution
--------------------------------------
Scaling coordinates for geometry "cra" by 1.889725989
(inverse scale = 0.529177249)
Geometry "cra" -> ""
--------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 cr 24.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
cr 51.940500
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 1
Symmetry unique atoms
1
XYZ format geometry
-------------------
1
cra
cr 0.00000000 0.00000000 0.00000000
Scaling coordinates for geometry "crb" by 1.889725989
(inverse scale = 0.529177249)
Geometry "crb" -> " "
-----------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 cr 24.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
cr 51.940500
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 1
Symmetry unique atoms
1
XYZ format geometry
-------------------
1
crb
cr 0.00000000 0.00000000 0.00000000
Scaling coordinates for geometry "cr2" by 1.889725989
(inverse scale = 0.529177249)
Turning off AUTOSYM since
SYMMETRY directive was detected!
------
auto-z
------
Geometry "cr2" -> " "
-----------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 cr 24.0000 0.00000000 0.00000000 -0.85000000
2 cr 24.0000 0.00000000 0.00000000 0.85000000
Atomic Mass
-----------
cr 51.940500
Effective nuclear repulsion energy (a.u.) 179.2977031905
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.70000
XYZ format geometry
-------------------
2
cr2
cr 0.00000000 0.00000000 -0.85000000
cr 0.00000000 0.00000000 0.85000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 cr | 1 cr | 3.21253 | 1.70000
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* Wachters+f on all atoms
Deleted DRIVER restart files
NWChem DFT Module
-----------------
Cr2 dimer - Antiferromagnetic solution
Basis "ao basis" -> "ao basis" (spherical)
-----
cr (Chromium)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 2.36658000E+05 0.000270
1 S 3.53640000E+04 0.002080
1 S 8.05831000E+03 0.010710
1 S 2.29423000E+03 0.042840
1 S 7.56118000E+02 0.134200
1 S 2.77000000E+02 0.307980
2 S 1.10179000E+02 0.413610
2 S 4.63710000E+01 0.222410
3 S 1.48215000E+01 1.000000
4 S 6.13262000E+00 1.000000
5 S 1.62959000E+00 1.000000
6 S 6.41177000E-01 1.000000
7 S 9.95110000E-02 1.000000
8 S 3.75880000E-02 1.000000
9 P 1.47877000E+03 0.002280
9 P 3.51490000E+02 0.018360
9 P 1.13826000E+02 0.085030
10 P 4.31567000E+01 0.247610
10 P 1.77775000E+01 0.427180
10 P 7.66128000E+00 0.345790
11 P 3.07765000E+00 1.000000
12 P 1.26619000E+00 0.574900
12 P 4.93534000E-01 0.284730
13 P 1.81010000E-01 1.000000
14 P 5.79200000E-02 1.000000
15 D 3.40221000E+01 0.023280
15 D 9.43161000E+00 0.125640
15 D 3.15918000E+00 0.338970
16 D 1.07995000E+00 1.000000
17 D 3.46582000E-01 1.000000
18 D 9.12000000E-02 1.000000
19 F 2.73132030E+00 0.173786
19 F 9.79514300E-01 0.597338
19 F 4.19439700E-01 0.392940
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
cr Wachters+f 19 53 8s6p4d1f
Caching 1-el integrals
itol2e modified to match energy
convergence criterion.
tol_rho modified to match energy
convergence criterion.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 24
Alpha electrons : 15
Beta electrons : 9
Charge : 0
Spin multiplicity: 7
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 53
number of shells: 19
Convergence on energy requested: 1.00D-09
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBEOP Method XC Functional
PerdewBurkeErnzerhof Exchange Functional 1.000
OP_PBE96 Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
cr 1.40 112 8.0 590
Grid pruning is: on
Number of quadrature shells: 112
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-12
AO Gaussian exp screening on grid/accAOfunc: 21
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-10
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -1043.14453372
Time after variat. SCF: 0.2
Time prior to 1st pass: 0.2
#quartets = 1.814D+04 #integrals = 1.250D+05 #direct = 0.0% #cached =100.0%
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 4 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 7 Max. recs in file = 111204
!! scf_movecs_sym_adapt: 45 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 45 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 45 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 45 vectors were symmetry contaminated
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 16.03 16032007
Stack Space remaining (MW): 16.38 16383473
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1044.5197039111 -1.04D+03 1.90D-02 1.45D+00 0.7
1.80D-02 4.24D-01
!! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 29 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 37 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated
d= 0,ls=0.0,diis 2 -1044.0476888015 4.72D-01 1.31D-02 8.60D-01 0.8
2.15D-03 3.68D-01
!! scf_movecs_sym_adapt: 39 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated
d= 0,ls=0.0,diis 3 -1044.0489213309 -1.23D-03 7.87D-03 5.96D-01 0.9
2.00D-03 3.93D-01
!! scf_movecs_sym_adapt: 39 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 34 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated
d= 0,ls=0.0,diis 4 -1044.1503016357 -1.01D-01 2.35D-03 6.80D-02 1.1
2.21D-04 1.81D-02
!! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated
d= 0,ls=0.0,diis 5 -1044.1599216128 -9.62D-03 3.05D-04 8.18D-05 1.2
4.04D-05 5.41D-05
!! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated
d= 0,ls=0.0,diis 6 -1044.1599364501 -1.48D-05 8.90D-05 5.39D-05 1.4
1.50D-05 1.45D-05
!! scf_movecs_sym_adapt: 39 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 33 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 33 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated
d= 0,ls=0.0,diis 7 -1044.1599480595 -1.16D-05 2.52D-06 1.84D-08 1.5
3.08D-06 2.65D-08
!! scf_movecs_sym_adapt: 39 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated
d= 0,ls=0.0,diis 8 -1044.1599480657 -6.25D-09 4.99D-07 1.70D-09 1.6
1.11D-06 5.22D-09
!! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated
d= 0,ls=0.0,diis 9 -1044.1599480672 -1.48D-09 4.80D-08 3.47D-11 1.8
5.62D-08 4.16D-11
!! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 33 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated
d= 0,ls=0.0,diis 10 -1044.1599480672 -7.73D-12 1.57D-09 6.30D-14 1.9
9.35D-10 2.89D-14
Total DFT energy = -1044.159948067207
One electron energy = -1438.396449591389
Coulomb energy = 442.731933771993
Exchange-Corr. energy = -48.495432247811
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 24.000000022990
Total iterative time = 1.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.144090D+02 Symmetry=a1
MO Center= -1.8D-18, 2.6D-18, -4.9D-19, r^2= 1.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -0.616893 1 Cr s 1 -0.457608 1 Cr s
Vector 2 Occ=1.000000D+00 E=-2.414530D+01 Symmetry=a1
MO Center= -7.2D-19, 2.2D-18, 1.3D-17, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -0.618030 1 Cr s 3 -0.492274 1 Cr s
2 0.338598 1 Cr s 1 0.152180 1 Cr s
Vector 3 Occ=1.000000D+00 E=-2.052575D+01 Symmetry=a1
MO Center= -7.5D-18, -7.5D-18, -1.4D-17, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.913416 1 Cr pz
Vector 4 Occ=1.000000D+00 E=-2.052575D+01 Symmetry=b1
MO Center= -2.4D-27, -4.5D-30, -1.6D-17, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.913416 1 Cr px
Vector 5 Occ=1.000000D+00 E=-2.052575D+01 Symmetry=b2
MO Center= -4.5D-30, -2.4D-28, 1.6D-18, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.913416 1 Cr py
Vector 6 Occ=1.000000D+00 E=-2.681761D+00 Symmetry=a1
MO Center= 1.9D-18, -2.2D-18, 1.3D-16, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -0.657559 1 Cr s 6 -0.590640 1 Cr s
4 0.493604 1 Cr s 3 0.287939 1 Cr s
Vector 7 Occ=1.000000D+00 E=-1.677230D+00 Symmetry=b2
MO Center= 5.0D-33, 6.3D-27, 6.5D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.789780 1 Cr py 13 0.362810 1 Cr py
16 -0.324496 1 Cr py
Vector 8 Occ=1.000000D+00 E=-1.677230D+00 Symmetry=b1
MO Center= 2.0D-26, 3.4D-33, 9.8D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.789780 1 Cr px 12 -0.362810 1 Cr px
15 0.324496 1 Cr px
Vector 9 Occ=1.000000D+00 E=-1.677230D+00 Symmetry=a1
MO Center= -2.7D-16, -2.7D-16, 4.2D-16, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.789780 1 Cr pz 14 0.362810 1 Cr pz
17 -0.324496 1 Cr pz
Vector 10 Occ=1.000000D+00 E=-1.519869D-01 Symmetry=a1
MO Center= -9.0D-19, 7.0D-18, -4.2D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.666145 1 Cr s 8 0.482662 1 Cr s
6 -0.313283 1 Cr s 5 -0.243317 1 Cr s
Vector 11 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=a2
MO Center= -5.4D-32, -3.1D-32, -4.8D-17, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.409838 1 Cr d -2 27 0.400927 1 Cr d -2
37 0.375834 1 Cr d -2 42 0.198753 1 Cr d -2
Vector 12 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=a1
MO Center= 7.8D-34, -2.5D-33, -2.5D-17, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.409838 1 Cr d 2 31 -0.400927 1 Cr d 2
41 -0.375834 1 Cr d 2 46 -0.198753 1 Cr d 2
Vector 13 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=b2
MO Center= -3.5D-32, 2.5D-16, 6.0D-17, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -0.409838 1 Cr d -1 28 -0.400927 1 Cr d -1
38 -0.375834 1 Cr d -1 43 -0.198753 1 Cr d -1
Vector 14 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=b1
MO Center= 2.5D-16, -3.4D-32, -1.6D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.409838 1 Cr d 1 30 0.400927 1 Cr d 1
40 0.375834 1 Cr d 1 45 0.198753 1 Cr d 1
Vector 15 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=a1
MO Center= -6.1D-33, -4.7D-33, 2.1D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.409838 1 Cr d 0 29 -0.400927 1 Cr d 0
39 -0.375834 1 Cr d 0 44 -0.198753 1 Cr d 0
Vector 16 Occ=0.000000D+00 E=-3.104443D-02 Symmetry=a1
MO Center= -1.4D-15, -1.4D-15, 5.7D-15, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.897828 1 Cr pz 20 0.180246 1 Cr pz
23 -0.171581 1 Cr pz
Vector 17 Occ=0.000000D+00 E=-3.104443D-02 Symmetry=b2
MO Center= 7.6D-30, -2.5D-25, -2.4D-15, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.897828 1 Cr py 19 -0.180246 1 Cr py
22 0.171581 1 Cr py
Vector 18 Occ=0.000000D+00 E=-3.104443D-02 Symmetry=b1
MO Center= -1.4D-25, -1.1D-29, 3.5D-16, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.897828 1 Cr px 18 0.180246 1 Cr px
21 -0.171581 1 Cr px
Vector 19 Occ=0.000000D+00 E= 7.947140D-02 Symmetry=a1
MO Center= -2.7D-17, 3.6D-17, 2.7D-16, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.127379 1 Cr s 8 -1.925824 1 Cr s
6 -0.444931 1 Cr s 5 -0.173722 1 Cr s
Vector 20 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=a1
MO Center= -5.7D-33, -2.8D-35, -8.1D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.029344 1 Cr d 0 39 -0.219191 1 Cr d 0
29 -0.192017 1 Cr d 0 34 -0.171229 1 Cr d 0
Vector 21 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=b2
MO Center= -1.8D-33, 1.4D-15, 1.5D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.029344 1 Cr d -1 38 -0.219191 1 Cr d -1
28 -0.192017 1 Cr d -1 33 -0.171229 1 Cr d -1
Vector 22 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=b1
MO Center= 1.4D-15, -7.6D-33, 1.1D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.029344 1 Cr d 1 40 -0.219191 1 Cr d 1
30 -0.192017 1 Cr d 1 35 -0.171229 1 Cr d 1
Vector 23 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=a2
MO Center= -7.4D-33, -3.6D-32, 5.0D-18, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.029344 1 Cr d -2 37 0.219191 1 Cr d -2
27 0.192017 1 Cr d -2 32 0.171229 1 Cr d -2
Vector 24 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=a1
MO Center= 3.2D-33, -2.5D-32, -2.9D-18, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.029344 1 Cr d 2 41 -0.219191 1 Cr d 2
31 -0.192017 1 Cr d 2 36 -0.171229 1 Cr d 2
Vector 25 Occ=0.000000D+00 E= 3.016940D-01 Symmetry=b2
MO Center= -2.8D-33, 1.3D-24, 9.3D-16, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.560374 1 Cr py 25 -1.085184 1 Cr py
19 -0.472191 1 Cr py
Vector 26 Occ=0.000000D+00 E= 3.016940D-01 Symmetry=b1
MO Center= 2.0D-25, -1.9D-33, 2.0D-16, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.560374 1 Cr px 24 -1.085184 1 Cr px
18 -0.472191 1 Cr px
Vector 27 Occ=0.000000D+00 E= 3.016940D-01 Symmetry=a1
MO Center= -4.0D-16, -4.8D-16, 3.4D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -1.560374 1 Cr pz 26 1.085184 1 Cr pz
20 0.472191 1 Cr pz
Vector 28 Occ=0.000000D+00 E= 1.075080D+00 Symmetry=a2
MO Center= -4.3D-32, -1.6D-32, 6.7D-17, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.248750 1 Cr d -2 32 -0.564445 1 Cr d -2
42 -0.509467 1 Cr d -2 27 -0.366387 1 Cr d -2
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.144083D+02 Symmetry=a1
MO Center= 9.1D-19, -4.0D-18, -1.9D-19, r^2= 1.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.616901 1 Cr s 1 0.457606 1 Cr s
Vector 2 Occ=1.000000D+00 E=-2.408655D+01 Symmetry=a1
MO Center= -1.2D-18, -3.8D-19, 7.4D-18, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -0.616508 1 Cr s 3 -0.495591 1 Cr s
2 0.339421 1 Cr s 1 0.152439 1 Cr s
Vector 3 Occ=1.000000D+00 E=-2.048108D+01 Symmetry=a1
MO Center= -6.2D-18, -8.1D-18, 2.7D-18, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -0.914974 1 Cr pz
Vector 4 Occ=1.000000D+00 E=-2.048108D+01 Symmetry=b2
MO Center= 8.5D-30, 1.7D-27, 3.5D-17, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.914974 1 Cr py
Vector 5 Occ=1.000000D+00 E=-2.048108D+01 Symmetry=b1
MO Center= 3.6D-27, 8.5D-30, 1.1D-18, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -0.914974 1 Cr px
Vector 6 Occ=1.000000D+00 E=-2.525536D+00 Symmetry=a1
MO Center= -2.1D-18, -8.7D-19, 2.0D-16, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.646722 1 Cr s 6 0.596713 1 Cr s
4 -0.487131 1 Cr s 3 -0.288103 1 Cr s
Vector 7 Occ=1.000000D+00 E=-1.524038D+00 Symmetry=b2
MO Center= 2.2D-33, -2.8D-27, 1.0D-16, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.788036 1 Cr py 13 -0.358941 1 Cr py
16 0.320438 1 Cr py
Vector 8 Occ=1.000000D+00 E=-1.524038D+00 Symmetry=b1
MO Center= 1.7D-26, 4.0D-33, 5.3D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.788036 1 Cr px 12 0.358941 1 Cr px
15 -0.320438 1 Cr px
Vector 9 Occ=1.000000D+00 E=-1.524038D+00 Symmetry=a1
MO Center= -1.8D-16, -2.5D-16, -3.1D-16, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.788036 1 Cr pz 14 -0.358941 1 Cr pz
17 0.320438 1 Cr pz
Vector 10 Occ=0.000000D+00 E=-6.657434D-01 Symmetry=a1
MO Center= 6.0D-18, 3.0D-18, 1.9D-11, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.794910 1 Cr s 7 1.221640 1 Cr s
6 -0.219194 1 Cr s
Vector 11 Occ=0.000000D+00 E=-6.455209D-01 Symmetry=b1
MO Center= 6.1D-21, 6.8D-32, 2.8D-13, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.343751 1 Cr px 21 0.701512 1 Cr px
Vector 12 Occ=0.000000D+00 E=-6.455209D-01 Symmetry=b2
MO Center= 5.4D-32, 2.0D-21, 2.5D-13, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.343751 1 Cr py 22 0.701512 1 Cr py
Vector 13 Occ=0.000000D+00 E=-6.455208D-01 Symmetry=a1
MO Center= -5.4D-15, -5.3D-15, -1.8D-11, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.343751 1 Cr pz 23 -0.701512 1 Cr pz
Vector 14 Occ=0.000000D+00 E=-3.559029D-01 Symmetry=a1
MO Center= -3.1D-32, -3.0D-32, 6.2D-18, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.106285 1 Cr d 2 41 -0.292232 1 Cr d 2
Vector 15 Occ=0.000000D+00 E=-3.559029D-01 Symmetry=a2
MO Center= -5.4D-32, -6.8D-32, 1.3D-18, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.106285 1 Cr d -2 37 -0.292232 1 Cr d -2
Vector 16 Occ=0.000000D+00 E=-3.559029D-01 Symmetry=b1
MO Center= 5.2D-15, 4.7D-32, -2.8D-13, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.106285 1 Cr d 1 40 0.292232 1 Cr d 1
Vector 17 Occ=0.000000D+00 E=-3.559029D-01 Symmetry=b2
MO Center= 4.4D-32, 5.2D-15, -2.4D-13, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.106285 1 Cr d -1 38 -0.292232 1 Cr d -1
Vector 18 Occ=0.000000D+00 E=-3.559029D-01 Symmetry=a1
MO Center= -3.9D-19, -1.1D-20, -1.5D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.106285 1 Cr d 0 39 0.292232 1 Cr d 0
Vector 19 Occ=0.000000D+00 E=-1.163438D-02 Symmetry=a1
MO Center= -8.2D-17, 1.9D-18, 2.6D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -1.914152 1 Cr s 8 0.895124 1 Cr s
6 0.593216 1 Cr s 5 0.232390 1 Cr s
4 -0.159025 1 Cr s
Vector 20 Occ=0.000000D+00 E= 3.337118D-02 Symmetry=a2
MO Center= -1.3D-32, 7.7D-33, 3.7D-17, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.516652 1 Cr d -2 27 0.420296 1 Cr d -2
32 0.399063 1 Cr d -2 42 -0.212308 1 Cr d -2
Vector 21 Occ=0.000000D+00 E= 3.337118D-02 Symmetry=a1
MO Center= 1.3D-33, -2.2D-33, -6.9D-17, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.516652 1 Cr d 2 31 -0.420296 1 Cr d 2
36 -0.399063 1 Cr d 2 46 0.212308 1 Cr d 2
Vector 22 Occ=0.000000D+00 E= 3.337118D-02 Symmetry=b2
MO Center= -3.7D-32, 2.8D-16, -8.1D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.516652 1 Cr d -1 28 -0.420296 1 Cr d -1
33 -0.399063 1 Cr d -1 43 0.212308 1 Cr d -1
Vector 23 Occ=0.000000D+00 E= 3.337118D-02 Symmetry=b1
MO Center= 2.8D-16, -3.7D-32, -3.7D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.516652 1 Cr d 1 30 -0.420296 1 Cr d 1
35 -0.399063 1 Cr d 1 45 0.212308 1 Cr d 1
Vector 24 Occ=0.000000D+00 E= 3.337118D-02 Symmetry=a1
MO Center= -1.4D-18, -2.2D-18, 9.2D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.516652 1 Cr d 0 29 -0.420296 1 Cr d 0
34 -0.399063 1 Cr d 0 44 0.212308 1 Cr d 0
Vector 25 Occ=0.000000D+00 E= 2.497575D-01 Symmetry=b1
MO Center= -5.7D-19, 3.7D-33, 3.5D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.421820 1 Cr px 18 -0.521701 1 Cr px
24 -0.445720 1 Cr px
Vector 26 Occ=0.000000D+00 E= 2.497575D-01 Symmetry=b2
MO Center= 2.3D-33, -7.6D-19, 3.8D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.421820 1 Cr py 19 -0.521701 1 Cr py
25 -0.445720 1 Cr py
Vector 27 Occ=0.000000D+00 E= 2.497575D-01 Symmetry=a1
MO Center= -3.8D-16, -3.8D-16, -2.6D-14, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -1.421820 1 Cr pz 20 0.521701 1 Cr pz
26 0.445720 1 Cr pz
Vector 28 Occ=0.000000D+00 E= 1.110348D+00 Symmetry=a2
MO Center= -1.8D-33, -1.6D-32, 7.2D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.194815 1 Cr d -2 32 -0.605647 1 Cr d -2
27 -0.382527 1 Cr d -2 42 -0.314496 1 Cr d -2
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 5 4 6 7 8 9 19
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.761
alpha 11 12 13 14 15 16 17 18 19 20
beta 20 21 22 23 24 13 12 11 10 18
overlap 0.934 0.934 0.934 0.934 0.934 0.847 0.847 0.847 0.760 0.918
alpha 21 22 23 24 25 26 27 28 29 30
beta 17 16 15 14 26 25 27 28 29 31
overlap 0.918 0.918 0.918 0.918 0.847 0.847 0.847 0.983 0.983 0.983
alpha 31 32 33 34 35 36 37 38 39 40
beta 30 32 33 34 35 36 38 37 39 40
overlap 0.983 0.983 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 52
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 51 52 53
beta 51 50 53
overlap 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 12.0003 (Exact = 12.0000)
Parallel integral file used 4 records with 0 large values
Task times cpu: 1.9s wall: 2.4s
NWChem Input Module
-------------------
NWChem DFT Module
-----------------
Cr2 dimer - Antiferromagnetic solution
Caching 1-el integrals
itol2e modified to match energy
convergence criterion.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 24
Alpha electrons : 9
Beta electrons : 15
Charge : 0
Spin multiplicity: -7
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 53
number of shells: 19
Convergence on energy requested: 1.00D-09
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBEOP Method XC Functional
PerdewBurkeErnzerhof Exchange Functional 1.000
OP_PBE96 Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
cr 1.40 112 8.0 590
Grid pruning is: on
Number of quadrature shells: 112
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-12
AO Gaussian exp screening on grid/accAOfunc: 21
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-10
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -1043.14453372
Time after variat. SCF: 2.1
Time prior to 1st pass: 2.1
#quartets = 1.814D+04 #integrals = 1.251D+05 #direct = 0.0% #cached =100.0%
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 4 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 7 Max. recs in file = 111204
!! scf_movecs_sym_adapt: 45 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 45 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 45 vectors were symmetry contaminated
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 16.03 16032007
Stack Space remaining (MW): 16.38 16383473
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1044.9618591274 -1.04D+03 2.03D-02 4.22D-01 2.6
2.24D-02 1.95D+00
!! scf_movecs_sym_adapt: 39 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated
d= 0,ls=0.0,diis 2 -1044.0225484135 9.39D-01 2.05D-03 5.95D-01 2.7
1.36D-02 1.14D+00
!! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 41 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated
d= 0,ls=0.0,diis 3 -1044.0566985658 -3.42D-02 2.17D-03 4.85D-01 2.9
7.98D-03 5.57D-01
!! scf_movecs_sym_adapt: 39 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated
d= 0,ls=0.0,diis 4 -1044.1449550288 -8.83D-02 3.17D-04 3.89D-02 3.0
2.88D-03 1.16D-01
!! scf_movecs_sym_adapt: 37 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 31 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 41 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 29 vectors were symmetry contaminated
d= 0,ls=0.0,diis 5 -1044.1599079638 -1.50D-02 5.07D-05 1.45D-04 3.2
4.06D-04 1.35D-04
!! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 29 vectors were symmetry contaminated
d= 0,ls=0.0,diis 6 -1044.1599251525 -1.72D-05 1.49D-05 2.79D-05 3.3
1.26D-04 1.07D-04
!! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated
d= 0,ls=0.0,diis 7 -1044.1599480625 -2.29D-05 2.18D-06 4.74D-08 3.4
2.20D-06 1.63D-08
!! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated
d= 0,ls=0.0,diis 8 -1044.1599480664 -3.83D-09 9.56D-07 3.37D-09 3.6
2.56D-07 6.47D-10
!! scf_movecs_sym_adapt: 33 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 33 vectors were symmetry contaminated
d= 0,ls=0.0,diis 9 -1044.1599480672 -8.22D-10 1.18D-07 1.17D-10 3.7
6.89D-08 6.35D-11
Total DFT energy = -1044.159948067186
One electron energy = -1438.396355880665
Coulomb energy = 442.731833957847
Exchange-Corr. energy = -48.495426144368
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 24.000000022990
Total iterative time = 1.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 6 Occ=1.000000D+00 E=-2.525536D+00 Symmetry=a1
MO Center= 1.6D-19, -5.3D-19, 4.9D-17, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -0.646721 1 Cr s 6 -0.596713 1 Cr s
4 0.487131 1 Cr s 3 0.288103 1 Cr s
Vector 7 Occ=1.000000D+00 E=-1.524038D+00 Symmetry=a1
MO Center= -2.2D-16, -2.2D-16, -2.8D-16, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.788036 1 Cr pz 14 0.358941 1 Cr pz
17 -0.320438 1 Cr pz
Vector 8 Occ=1.000000D+00 E=-1.524038D+00 Symmetry=b1
MO Center= -9.0D-25, -2.5D-29, 8.7D-18, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.788036 1 Cr px 12 0.358941 1 Cr px
15 -0.320438 1 Cr px
Vector 9 Occ=1.000000D+00 E=-1.524038D+00 Symmetry=b2
MO Center= 2.9D-30, -4.2D-24, 4.4D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.788036 1 Cr py 13 -0.358941 1 Cr py
16 0.320438 1 Cr py
Vector 10 Occ=0.000000D+00 E=-6.657171D-01 Symmetry=a1
MO Center= 1.6D-19, -2.6D-18, 9.8D-11, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.794902 1 Cr s 7 -1.221622 1 Cr s
6 0.219186 1 Cr s
Vector 11 Occ=0.000000D+00 E=-6.454932D-01 Symmetry=a1
MO Center= -5.3D-15, -5.3D-15, -8.9D-11, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.343747 1 Cr pz 23 0.701501 1 Cr pz
Vector 12 Occ=0.000000D+00 E=-6.454932D-01 Symmetry=b1
MO Center= -5.4D-20, 6.1D-31, 7.2D-13, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.343747 1 Cr px 21 0.701501 1 Cr px
Vector 13 Occ=0.000000D+00 E=-6.454932D-01 Symmetry=b2
MO Center= 1.2D-30, 5.3D-19, 7.7D-13, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.343747 1 Cr py 22 0.701501 1 Cr py
Vector 14 Occ=0.000000D+00 E=-3.558844D-01 Symmetry=a1
MO Center= 1.2D-20, -1.1D-19, -8.4D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.106282 1 Cr d 0 39 -0.292222 1 Cr d 0
Vector 15 Occ=0.000000D+00 E=-3.558844D-01 Symmetry=b1
MO Center= 5.2D-15, -1.2D-32, -7.2D-13, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.106282 1 Cr d 1 40 0.292222 1 Cr d 1
Vector 16 Occ=0.000000D+00 E=-3.558844D-01 Symmetry=b2
MO Center= -4.8D-33, 5.2D-15, -7.6D-13, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.106282 1 Cr d -1 38 -0.292222 1 Cr d -1
Vector 17 Occ=0.000000D+00 E=-3.558844D-01 Symmetry=a1
MO Center= -3.2D-32, -2.2D-32, 1.2D-17, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.106282 1 Cr d 2 41 0.292222 1 Cr d 2
Vector 18 Occ=0.000000D+00 E=-3.558844D-01 Symmetry=a2
MO Center= -6.6D-27, 9.2D-28, -2.9D-18, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.106282 1 Cr d -2 37 0.292222 1 Cr d -2
Vector 19 Occ=0.000000D+00 E=-1.163318D-02 Symmetry=a1
MO Center= 6.6D-17, 2.7D-17, 1.5D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.914162 1 Cr s 8 -0.895139 1 Cr s
6 -0.593217 1 Cr s 5 -0.232389 1 Cr s
4 0.159025 1 Cr s
Vector 20 Occ=0.000000D+00 E= 3.337188D-02 Symmetry=a1
MO Center= 2.5D-33, 6.3D-34, -8.1D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.516653 1 Cr d 0 29 0.420296 1 Cr d 0
34 0.399063 1 Cr d 0 44 -0.212318 1 Cr d 0
Vector 21 Occ=0.000000D+00 E= 3.337188D-02 Symmetry=b1
MO Center= 2.8D-16, -2.6D-32, -6.9D-17, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.516653 1 Cr d 1 30 -0.420296 1 Cr d 1
35 -0.399063 1 Cr d 1 45 0.212318 1 Cr d 1
Vector 22 Occ=0.000000D+00 E= 3.337188D-02 Symmetry=b2
MO Center= -2.4D-32, 2.8D-16, 3.2D-17, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.516653 1 Cr d -1 28 0.420296 1 Cr d -1
33 0.399063 1 Cr d -1 43 -0.212318 1 Cr d -1
Vector 23 Occ=0.000000D+00 E= 3.337188D-02 Symmetry=a2
MO Center= -2.0D-32, -2.3D-32, 2.7D-17, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.516653 1 Cr d -2 27 0.420296 1 Cr d -2
32 0.399063 1 Cr d -2 42 -0.212318 1 Cr d -2
Vector 24 Occ=0.000000D+00 E= 3.337188D-02 Symmetry=a1
MO Center= 7.4D-34, 1.3D-33, -3.2D-17, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.516653 1 Cr d 2 31 0.420296 1 Cr d 2
36 0.399063 1 Cr d 2 46 -0.212318 1 Cr d 2
Vector 25 Occ=0.000000D+00 E= 2.497592D-01 Symmetry=a1
MO Center= -3.7D-16, -3.8D-16, -1.2D-13, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.421826 1 Cr pz 20 -0.521701 1 Cr pz
26 -0.445730 1 Cr pz
Vector 26 Occ=0.000000D+00 E= 2.497592D-01 Symmetry=b1
MO Center= -7.9D-20, -3.3D-28, 9.4D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -1.421826 1 Cr px 18 0.521701 1 Cr px
24 0.445730 1 Cr px
Vector 27 Occ=0.000000D+00 E= 2.497592D-01 Symmetry=b2
MO Center= -5.0D-30, 1.7D-20, 1.0D-14, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.421826 1 Cr py 19 0.521701 1 Cr py
25 0.445730 1 Cr py
Vector 28 Occ=0.000000D+00 E= 1.110350D+00 Symmetry=a1
MO Center= -1.2D-33, -1.2D-33, -1.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.194816 1 Cr d 0 34 0.605647 1 Cr d 0
29 0.382527 1 Cr d 0 44 0.314500 1 Cr d 0
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 6 Occ=1.000000D+00 E=-2.681761D+00 Symmetry=a1
MO Center= 3.8D-18, -7.7D-18, -1.3D-16, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -0.657559 1 Cr s 6 -0.590640 1 Cr s
4 0.493604 1 Cr s 3 0.287939 1 Cr s
Vector 7 Occ=1.000000D+00 E=-1.677230D+00 Symmetry=a1
MO Center= -2.1D-16, -2.3D-16, 5.9D-16, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.789780 1 Cr pz 14 -0.362810 1 Cr pz
17 0.324496 1 Cr pz
Vector 8 Occ=1.000000D+00 E=-1.677230D+00 Symmetry=b1
MO Center= -6.7D-24, -1.6D-27, 8.1D-18, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.789780 1 Cr px 12 -0.362810 1 Cr px
15 0.324496 1 Cr px
Vector 9 Occ=1.000000D+00 E=-1.677230D+00 Symmetry=b2
MO Center= 5.5D-28, 3.2D-24, -5.6D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.789780 1 Cr py 13 -0.362810 1 Cr py
16 0.324496 1 Cr py
Vector 10 Occ=1.000000D+00 E=-1.519869D-01 Symmetry=a1
MO Center= -8.9D-18, -3.0D-19, -9.3D-16, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.666145 1 Cr s 8 -0.482662 1 Cr s
6 0.313283 1 Cr s 5 0.243317 1 Cr s
Vector 11 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=a1
MO Center= 2.2D-33, 2.1D-33, 1.3D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.409838 1 Cr d 0 29 -0.400927 1 Cr d 0
39 -0.375834 1 Cr d 0 44 -0.198753 1 Cr d 0
Vector 12 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=b1
MO Center= 2.5D-16, -3.5D-32, 7.1D-16, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.409838 1 Cr d 1 30 -0.400927 1 Cr d 1
40 -0.375834 1 Cr d 1 45 -0.198753 1 Cr d 1
Vector 13 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=b2
MO Center= -3.4D-32, 2.5D-16, 4.1D-16, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -0.409838 1 Cr d -1 28 -0.400927 1 Cr d -1
38 -0.375834 1 Cr d -1 43 -0.198753 1 Cr d -1
Vector 14 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=a2
MO Center= -3.2D-32, -1.9D-33, 2.8D-17, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.409838 1 Cr d -2 27 0.400927 1 Cr d -2
37 0.375834 1 Cr d -2 42 0.198753 1 Cr d -2
Vector 15 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=a1
MO Center= 1.2D-33, 2.4D-33, -6.8D-19, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.409838 1 Cr d 2 31 0.400927 1 Cr d 2
41 0.375834 1 Cr d 2 46 0.198753 1 Cr d 2
Vector 16 Occ=0.000000D+00 E=-3.104444D-02 Symmetry=b2
MO Center= 1.8D-32, -9.2D-24, -2.7D-15, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.897828 1 Cr py 19 0.180246 1 Cr py
22 -0.171581 1 Cr py
Vector 17 Occ=0.000000D+00 E=-3.104444D-02 Symmetry=b1
MO Center= 1.3D-23, 1.6D-32, -9.4D-16, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.897828 1 Cr px 18 0.180246 1 Cr px
21 -0.171581 1 Cr px
Vector 18 Occ=0.000000D+00 E=-3.104444D-02 Symmetry=a1
MO Center= -1.4D-15, -1.4D-15, -3.7D-16, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.897828 1 Cr pz 20 0.180246 1 Cr pz
23 -0.171581 1 Cr pz
Vector 19 Occ=0.000000D+00 E= 7.947140D-02 Symmetry=a1
MO Center= 5.5D-17, 3.4D-18, 1.0D-15, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -2.127379 1 Cr s 8 1.925824 1 Cr s
6 0.444931 1 Cr s 5 0.173722 1 Cr s
Vector 20 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=a1
MO Center= -1.5D-32, -2.9D-33, -5.4D-19, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.029342 1 Cr d 2 41 0.219191 1 Cr d 2
31 0.192017 1 Cr d 2 36 0.171229 1 Cr d 2
Vector 21 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=a2
MO Center= -1.8D-32, -1.6D-32, -2.2D-18, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.029344 1 Cr d -2 37 0.219192 1 Cr d -2
27 0.192017 1 Cr d -2 32 0.171229 1 Cr d -2
Vector 22 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=b2
MO Center= 2.8D-32, 1.4D-15, 3.1D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.029344 1 Cr d -1 38 -0.219192 1 Cr d -1
28 -0.192017 1 Cr d -1 33 -0.171229 1 Cr d -1
Vector 23 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=b1
MO Center= 1.4D-15, 3.1D-32, 8.2D-16, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.029344 1 Cr d 1 40 0.219192 1 Cr d 1
30 0.192017 1 Cr d 1 35 0.171229 1 Cr d 1
Vector 24 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=a1
MO Center= -2.6D-33, -2.4D-33, -2.2D-16, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.029342 1 Cr d 0 39 -0.219191 1 Cr d 0
29 -0.192017 1 Cr d 0 34 -0.171229 1 Cr d 0
Vector 25 Occ=0.000000D+00 E= 3.016940D-01 Symmetry=a1
MO Center= -7.7D-16, -6.1D-16, -1.3D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -1.560374 1 Cr pz 26 1.085184 1 Cr pz
20 0.472192 1 Cr pz
Vector 26 Occ=0.000000D+00 E= 3.016940D-01 Symmetry=b2
MO Center= 4.6D-28, -4.0D-23, -6.7D-16, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.560374 1 Cr py 25 -1.085184 1 Cr py
19 -0.472192 1 Cr py
Vector 27 Occ=0.000000D+00 E= 3.016940D-01 Symmetry=b1
MO Center= 2.1D-23, 1.0D-26, -4.9D-16, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -1.560374 1 Cr px 24 1.085184 1 Cr px
18 0.472192 1 Cr px
Vector 28 Occ=0.000000D+00 E= 1.075081D+00 Symmetry=a1
MO Center= -9.6D-34, -9.3D-34, 1.5D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.248749 1 Cr d 0 34 0.564445 1 Cr d 0
44 0.509467 1 Cr d 0 29 0.366387 1 Cr d 0
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 19
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.760
alpha 11 12 13 14 15 16 17 18 19 20
beta 18 17 16 24 23 22 20 21 10 11
overlap 0.847 0.847 0.847 0.918 0.918 0.918 0.918 0.918 0.761 0.934
alpha 21 22 23 24 25 26 27 28 29 30
beta 12 13 14 15 25 27 26 28 30 29
overlap 0.934 0.934 0.934 0.934 0.847 0.847 0.847 0.983 0.983 0.983
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 34 36 37 38 39 40
overlap 0.983 0.983 0.999 1.000 1.000 1.000 0.999 1.000 1.000 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 51 52 53
beta 52 51 53
overlap 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 12.0003 (Exact = 6.0000)
Parallel integral file used 4 records with 0 large values
Task times cpu: 1.8s wall: 2.2s
NWChem Input Module
-------------------
smearing value not found; defaulting to 1d-3 Hartree.
NWChem DFT Module
-----------------
Cr2 dimer - Antiferromagnetic solution
Caching 1-el integrals
itol2e modified to match energy
convergence criterion.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 106
number of shells: 38
Convergence on energy requested: 1.00D-09
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBEOP Method XC Functional
PerdewBurkeErnzerhof Exchange Functional 1.000
OP_PBE96 Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
cr 1.40 112 11.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Smearing applied: 0.10D-02 (hartree)
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-12
AO Gaussian exp screening on grid/accAOfunc: 21
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-10
Fragment Molecular Orbital Initial Guess
----------------------------------------
title Cr2 dimer - Antiferromagnetic solution
basis ao basis
scftype dft
nbf 53
nsets 2
nmo 53
nclosed 0
nopen 15
nvirtual 38
title Cr2 dimer - Antiferromagnetic solution
basis ao basis
scftype dft
nbf 53
nsets 2
nmo 53
nclosed 0
nopen 9
nvirtual 44
Fragment Molecular Orbital Initial Guess
----------------------------------------
title Cr2 dimer - Antiferromagnetic solution
basis ao basis
scftype dft
nbf 53
nsets 2
nmo 53
nclosed 0
nopen 9
nvirtual 44
title Cr2 dimer - Antiferromagnetic solution
basis ao basis
scftype dft
nbf 53
nsets 2
nmo 53
nclosed 0
nopen 15
nvirtual 38
Symmetry analysis of molecular orbitals - initial alpha
-------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 b1 5 b2
6 a1 7 b2 8 b1 9 a1 10 a1
11 a2 12 a1 13 b2 14 b1 15 a1
16 a1 17 a1 18 b2 19 b1 20 a1
21 a1 22 a1 23 b1 24 b2 25 a1
26 b2 27 b1 28 a1 29 a1 30 b2
31 b1 32 a2 33 a1 34 b2
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 b2 5 b1
6 a1 7 b2 8 b1 9 a1 10 a1
11 a1 12 b2 13 b1 14 a1 15 a1
16 a1 17 b1 18 b2 19 a1 20 a1
21 b1 22 b2 23 a2 24 a1 25 a1
26 b1 27 b2 28 a1 29 a1 30 a2
31 b1 32 b2 33 a1 34 a1
Time after variat. SCF: 3.9
Time prior to 1st pass: 3.9
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 42 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.388D+05 #integrals = 3.020D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 13 Max. recs in file = 111204
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.11963 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 13.47 13467027
Stack Space remaining (MW): 16.38 16382919
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2088.0297162226 -2.27D+03 7.01D-03 2.43D-01 6.8
7.01D-03 2.43D-01
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.08142 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 2 -2088.3284046044 -2.99D-01 3.15D-03 1.42D-01 7.4
3.15D-03 1.42D-01
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09860 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 3 -2088.3761352354 -4.77D-02 1.61D-03 1.54D-02 8.0
1.61D-03 1.54D-02
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.08781 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 4 -2088.3820973633 -5.96D-03 7.07D-04 1.33D-02 8.5
7.09D-04 1.33D-02
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09421 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 5 -2088.3861881595 -4.09D-03 6.08D-04 2.64D-03 9.1
5.73D-04 2.63D-03
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09240 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 6 -2088.3877109946 -1.52D-03 9.49D-05 7.51D-05 9.7
5.17D-04 3.43D-04
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09085 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 7 -2088.3842017352 3.51D-03 4.54D-04 1.74D-02 10.3
8.10D-05 1.61D-02
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09133 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 8 -2088.3881752551 -3.97D-03 1.52D-04 1.32D-05 10.9
1.53D-04 1.31D-05
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09114 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 9 -2088.3882100347 -3.48D-05 4.66D-05 3.47D-07 11.5
4.50D-05 1.24D-07
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09116 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 10 -2088.3882118287 -1.79D-06 1.79D-06 9.04D-08 12.1
2.81D-06 6.87D-08
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09116 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 11 -2088.3882118494 -2.07D-08 4.54D-07 6.90D-09 12.7
2.50D-07 7.06D-09
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09116 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 12 -2088.3882118511 -1.74D-09 9.67D-08 4.49D-10 13.2
1.52D-07 4.72D-10
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09116 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 13 -2088.3882118512 -1.23D-10 1.11D-07 4.55D-12 13.8
7.93D-08 2.43D-12
Total DFT energy = -2088.388211851250
One electron energy = -3232.675629123775
Coulomb energy = 1061.851179139928
Exchange-Corr. energy = -96.861465057889
Nuclear repulsion energy = 179.297703190486
Numeric. integr. density = 48.000000177029
Total iterative time = 9.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.699758D+00 Symmetry=b2
MO Center= 6.3D-33, -2.8D-18, -7.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.774876 1 Cr py 13 -0.356669 1 Cr py
16 0.320232 1 Cr py
Vector 15 Occ=1.000000D+00 E=-1.699758D+00 Symmetry=b1
MO Center= -2.8D-18, 8.3D-33, -7.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.774876 1 Cr px 12 0.356669 1 Cr px
15 -0.320232 1 Cr px
Vector 16 Occ=1.000000D+00 E=-1.612006D+00 Symmetry=b2
MO Center= 4.1D-33, -7.3D-19, 7.9D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.776149 2 Cr py 66 -0.355714 2 Cr py
69 0.319401 2 Cr py
Vector 17 Occ=1.000000D+00 E=-1.612006D+00 Symmetry=b1
MO Center= -7.5D-19, 1.4D-33, 7.9D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.776149 2 Cr px 65 0.355714 2 Cr px
68 -0.319401 2 Cr px
Vector 18 Occ=1.000000D+00 E=-1.585129D+00 Symmetry=a1
MO Center= -2.2D-16, -1.8D-16, 2.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -0.650853 2 Cr pz 20 -0.497452 1 Cr pz
67 0.297796 2 Cr pz 70 -0.269091 2 Cr pz
14 0.227621 1 Cr pz 17 -0.207457 1 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.100245D-01 Symmetry=b1
MO Center= 2.3D-16, -3.5D-32, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319730 1 Cr d 1 30 0.308428 1 Cr d 1
40 0.287051 1 Cr d 1 88 -0.231627 2 Cr d 1
83 -0.221095 2 Cr d 1 93 -0.208903 2 Cr d 1
Vector 20 Occ=1.000000D+00 E=-2.100245D-01 Symmetry=b2
MO Center= -3.0D-32, 2.3D-16, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.319730 1 Cr d -1 28 0.308428 1 Cr d -1
38 0.287051 1 Cr d -1 86 -0.231627 2 Cr d -1
81 -0.221095 2 Cr d -1 91 -0.208903 2 Cr d -1
Vector 21 Occ=1.000000D+00 E=-2.029295D-01 Symmetry=a1
MO Center= -3.4D-16, -4.9D-16, -2.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.322867 1 Cr d 0 29 -0.306424 1 Cr d 0
39 -0.264462 1 Cr d 0 87 -0.235483 2 Cr d 0
82 -0.219429 2 Cr d 0 7 0.191259 1 Cr s
92 -0.185106 2 Cr d 0
Vector 22 Occ=1.000000D+00 E=-1.568583D-01 Symmetry=a1
MO Center= 1.8D-16, 1.2D-16, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.440673 1 Cr s 8 -0.387571 1 Cr s
6 0.281209 1 Cr s 59 0.236652 2 Cr s
5 0.213361 1 Cr s 60 -0.196977 2 Cr s
58 0.176468 2 Cr s 61 -0.171905 2 Cr s
Vector 23 Occ=1.000000D+00 E=-1.536604D-01 Symmetry=a1
MO Center= 1.1D-16, -7.9D-16, -6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.380597 1 Cr d 2 31 0.373968 1 Cr d 2
41 0.346338 1 Cr d 2 46 0.161591 1 Cr d 2
Vector 24 Occ=1.000000D+00 E=-1.536604D-01 Symmetry=a2
MO Center= -9.4D-16, -6.7D-16, -6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -0.380597 1 Cr d -2 27 -0.373968 1 Cr d -2
37 -0.346338 1 Cr d -2 42 -0.161591 1 Cr d -2
Vector 25 Occ=0.000000D+00 E=-8.019331D-02 Symmetry=a1
MO Center= 7.3D-16, 7.2D-16, 2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.417955 2 Cr s 8 -1.285907 1 Cr s
7 -0.583487 1 Cr s 60 0.570580 2 Cr s
59 -0.210371 2 Cr s 79 -0.163872 2 Cr pz
Vector 26 Occ=0.000000D+00 E=-5.529985D-02 Symmetry=a1
MO Center= 5.9D-15, -4.8D-15, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.377643 2 Cr d 2 84 0.371170 2 Cr d 2
94 0.351449 2 Cr d 2 99 0.249825 2 Cr d 2
36 -0.176518 1 Cr d 2 31 -0.173822 1 Cr d 2
Vector 27 Occ=0.000000D+00 E=-5.529976D-02 Symmetry=a2
MO Center= -1.5D-14, -1.8D-14, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.377643 2 Cr d -2 80 -0.371170 2 Cr d -2
90 -0.351449 2 Cr d -2 95 -0.249825 2 Cr d -2
32 0.176518 1 Cr d -2 27 0.173822 1 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.931445D-02 Symmetry=b2
MO Center= 8.2D-15, 1.5D-15, -7.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.601578 1 Cr py 19 -0.182434 1 Cr py
22 0.174264 1 Cr py 78 0.167666 2 Cr py
33 -0.157081 1 Cr d -1 28 -0.155547 1 Cr d -1
Vector 29 Occ=0.000000D+00 E=-4.931445D-02 Symmetry=b1
MO Center= -3.5D-15, 1.1D-14, -7.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.601578 1 Cr px 18 0.182434 1 Cr px
21 -0.174264 1 Cr px 77 -0.167666 2 Cr px
35 -0.157081 1 Cr d 1 30 -0.155547 1 Cr d 1
Vector 30 Occ=0.000000D+00 E=-3.271135D-02 Symmetry=b1
MO Center= -2.2D-15, 6.8D-15, 9.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.550029 2 Cr px 88 0.258579 2 Cr d 1
83 0.256018 2 Cr d 1 93 0.248943 2 Cr d 1
30 0.168438 1 Cr d 1 35 0.166007 1 Cr d 1
98 0.164018 2 Cr d 1 40 0.162453 1 Cr d 1
Vector 31 Occ=0.000000D+00 E=-3.271135D-02 Symmetry=b2
MO Center= 7.6D-15, 4.6D-15, 9.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.550029 2 Cr py 86 0.258579 2 Cr d -1
81 0.256018 2 Cr d -1 91 0.248943 2 Cr d -1
28 0.168438 1 Cr d -1 33 0.166007 1 Cr d -1
96 0.164018 2 Cr d -1 38 0.162453 1 Cr d -1
Vector 32 Occ=0.000000D+00 E=-9.852646D-03 Symmetry=a1
MO Center= -1.5D-16, -1.1D-16, 3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.743499 1 Cr s 61 0.683840 2 Cr s
60 0.347432 2 Cr s 26 -0.326923 1 Cr pz
92 0.310166 2 Cr d 0 87 0.308764 2 Cr d 0
82 0.307126 2 Cr d 0 97 0.305191 2 Cr d 0
44 -0.285903 1 Cr d 0 39 -0.247760 1 Cr d 0
Vector 33 Occ=0.000000D+00 E= 3.116349D-02 Symmetry=a1
MO Center= -1.5D-15, -1.5D-15, -1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.004594 2 Cr pz 26 0.840404 1 Cr pz
8 -0.528420 1 Cr s 6 -0.169774 1 Cr s
Vector 34 Occ=0.000000D+00 E= 6.660966D-02 Symmetry=a1
MO Center= -1.6D-29, -2.0D-29, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.315826 1 Cr s 61 -8.628815 2 Cr s
26 4.220717 1 Cr pz 79 3.617350 2 Cr pz
60 -2.765265 2 Cr s 7 1.753431 1 Cr s
23 0.596178 1 Cr pz 76 0.564619 2 Cr pz
44 0.548258 1 Cr d 0 97 -0.328505 2 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.538348D-02 Symmetry=b1
MO Center= -1.5D-15, 7.9D-16, -3.7D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.135489 2 Cr px 24 -2.122283 1 Cr px
98 0.537759 2 Cr d 1 45 0.474711 1 Cr d 1
88 0.193533 2 Cr d 1 83 0.187247 2 Cr d 1
35 0.180535 1 Cr d 1 30 0.175331 1 Cr d 1
Vector 36 Occ=0.000000D+00 E= 7.538348D-02 Symmetry=b2
MO Center= -2.8D-16, -1.8D-15, -3.7D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.135489 2 Cr py 25 -2.122283 1 Cr py
96 -0.537759 2 Cr d -1 43 -0.474711 1 Cr d -1
86 -0.193533 2 Cr d -1 81 -0.187247 2 Cr d -1
33 -0.180535 1 Cr d -1 28 -0.175331 1 Cr d -1
Vector 37 Occ=0.000000D+00 E= 8.304717D-02 Symmetry=a1
MO Center= -1.5D-30, -1.5D-30, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.881103 2 Cr s 7 -2.849979 1 Cr s
79 -2.317364 2 Cr pz 60 -1.416022 2 Cr s
8 -1.040402 1 Cr s 97 0.634882 2 Cr d 0
44 0.334184 1 Cr d 0 59 0.273312 2 Cr s
6 0.246576 1 Cr s 76 -0.158522 2 Cr pz
Vector 38 Occ=0.000000D+00 E= 1.683993D-01 Symmetry=a1
MO Center= 3.6D-16, -7.5D-17, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.712249 1 Cr d 2 99 -0.425852 2 Cr d 2
94 0.181014 2 Cr d 2 41 0.168046 1 Cr d 2
84 0.153000 2 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.683993D-01 Symmetry=a2
MO Center= 2.8D-15, -1.1D-16, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -0.712249 1 Cr d -2 95 -0.425852 2 Cr d -2
90 0.181014 2 Cr d -2 37 0.168046 1 Cr d -2
80 0.153000 2 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.196176D-01 Symmetry=b1
MO Center= 1.6D-15, -3.6D-16, -2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -0.930880 1 Cr d 1 98 0.650398 2 Cr d 1
77 -0.537504 2 Cr px 21 0.176055 1 Cr px
93 -0.165836 2 Cr d 1
Vector 41 Occ=0.000000D+00 E= 2.196176D-01 Symmetry=b2
MO Center= -4.9D-16, 1.6D-15, -2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.930880 1 Cr d -1 96 -0.650398 2 Cr d -1
78 -0.537504 2 Cr py 22 0.176055 1 Cr py
91 0.165836 2 Cr d -1
Vector 42 Occ=0.000000D+00 E= 2.321593D-01 Symmetry=a1
MO Center= 1.6D-15, 1.7D-15, -2.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.238114 2 Cr s 60 -1.076168 2 Cr s
8 -1.072769 1 Cr s 44 1.039425 1 Cr d 0
97 -0.779315 2 Cr d 0 7 0.752575 1 Cr s
79 -0.695141 2 Cr pz 76 0.558772 2 Cr pz
23 0.536719 1 Cr pz 26 -0.291042 1 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.483587D-01 Symmetry=a1
MO Center= 1.2D-15, 4.2D-15, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.249642 2 Cr d 2 46 1.116734 1 Cr d 2
94 0.181988 2 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.483587D-01 Symmetry=a2
MO Center= 2.6D-15, 2.6D-15, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.249641 2 Cr d -2 42 -1.116734 1 Cr d -2
90 -0.181988 2 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.788523D-01 Symmetry=b1
MO Center= -1.9D-15, -1.9D-15, -5.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.899364 1 Cr px 77 -3.511679 2 Cr px
45 -2.136300 1 Cr d 1 98 -1.942629 2 Cr d 1
21 -0.417093 1 Cr px 74 -0.248784 2 Cr px
18 0.211816 1 Cr px 93 0.178464 2 Cr d 1
Vector 46 Occ=0.000000D+00 E= 2.788523D-01 Symmetry=b2
MO Center= -2.8D-15, -5.9D-15, -5.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.899364 1 Cr py 78 -3.511679 2 Cr py
43 2.136300 1 Cr d -1 96 1.942629 2 Cr d -1
22 -0.417093 1 Cr py 75 -0.248784 2 Cr py
19 0.211816 1 Cr py 91 -0.178464 2 Cr d -1
Vector 47 Occ=0.000000D+00 E= 3.040212D-01 Symmetry=b2
MO Center= -2.2D-15, -6.8D-17, 5.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.845722 2 Cr py 96 -1.167679 2 Cr d -1
22 -1.055222 1 Cr py 75 -0.924076 2 Cr py
25 -0.790432 1 Cr py 43 -0.393145 1 Cr d -1
72 0.324660 2 Cr py 19 0.279303 1 Cr py
Vector 48 Occ=0.000000D+00 E= 3.040212D-01 Symmetry=b1
MO Center= -1.5D-15, -1.4D-16, 5.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.845722 2 Cr px 98 1.167679 2 Cr d 1
21 -1.055222 1 Cr px 74 -0.924076 2 Cr px
24 -0.790432 1 Cr px 45 0.393145 1 Cr d 1
71 0.324660 2 Cr px 18 0.279303 1 Cr px
Vector 49 Occ=0.000000D+00 E= 3.051420D-01 Symmetry=a1
MO Center= -2.1D-16, 1.7D-16, -6.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.878266 2 Cr s 26 -5.749149 1 Cr pz
8 -5.206430 1 Cr s 61 2.521108 2 Cr s
44 -2.496297 1 Cr d 0 97 -1.553644 2 Cr d 0
76 -1.078399 2 Cr pz 79 0.678882 2 Cr pz
7 -0.445124 1 Cr s 6 0.306124 1 Cr s
Vector 50 Occ=0.000000D+00 E= 3.223006D-01 Symmetry=a1
MO Center= -1.5D-29, -1.5D-29, 7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -11.250430 2 Cr s 7 10.455562 1 Cr s
8 10.388119 1 Cr s 60 -8.691202 2 Cr s
79 8.323734 2 Cr pz 26 6.138999 1 Cr pz
97 -2.208529 2 Cr d 0 23 1.662451 1 Cr pz
76 1.193729 2 Cr pz 44 0.833424 1 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.737455D-01 Symmetry=a1
MO Center= -1.5D-15, -9.3D-16, 4.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.736830 2 Cr s 7 -1.602455 1 Cr s
97 1.375210 2 Cr d 0 44 1.353137 1 Cr d 0
79 -1.048394 2 Cr pz 26 1.039496 1 Cr pz
61 1.008397 2 Cr s 8 0.938206 1 Cr s
23 0.800241 1 Cr pz 76 -0.719040 2 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.114352D-01 Symmetry=b2
MO Center= -3.1D-17, -2.0D-16, 6.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.964320 1 Cr py 78 1.905407 2 Cr py
43 -1.873598 1 Cr d -1 96 -1.869207 2 Cr d -1
75 1.828252 2 Cr py 22 -1.708829 1 Cr py
72 -0.385287 2 Cr py 19 0.336452 1 Cr py
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.699758D+00 Symmetry=b2
MO Center= 5.2D-33, -2.8D-18, 7.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.774876 2 Cr py 66 -0.356669 2 Cr py
69 0.320231 2 Cr py
Vector 15 Occ=1.000000D+00 E=-1.699758D+00 Symmetry=b1
MO Center= -2.8D-18, 3.9D-34, 7.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.774876 2 Cr px 65 0.356669 2 Cr px
68 -0.320231 2 Cr px
Vector 16 Occ=1.000000D+00 E=-1.612006D+00 Symmetry=b2
MO Center= 3.9D-34, -7.3D-19, -7.9D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.776149 1 Cr py 13 0.355714 1 Cr py
16 -0.319401 1 Cr py
Vector 17 Occ=1.000000D+00 E=-1.612006D+00 Symmetry=b1
MO Center= -7.5D-19, 4.9D-33, -7.9D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.776149 1 Cr px 12 -0.355714 1 Cr px
15 0.319401 1 Cr px
Vector 18 Occ=1.000000D+00 E=-1.585129D+00 Symmetry=a1
MO Center= -1.0D-16, -2.7D-16, -2.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.650853 1 Cr pz 73 -0.497452 2 Cr pz
14 0.297796 1 Cr pz 17 -0.269091 1 Cr pz
67 0.227621 2 Cr pz 70 -0.207457 2 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.100245D-01 Symmetry=b1
MO Center= 2.3D-16, -3.1D-32, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.319730 2 Cr d 1 83 -0.308429 2 Cr d 1
93 -0.287051 2 Cr d 1 35 0.231627 1 Cr d 1
30 0.221095 1 Cr d 1 40 0.208903 1 Cr d 1
Vector 20 Occ=1.000000D+00 E=-2.100245D-01 Symmetry=b2
MO Center= -2.4D-32, 2.3D-16, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.319730 2 Cr d -1 81 0.308429 2 Cr d -1
91 0.287051 2 Cr d -1 33 -0.231627 1 Cr d -1
28 -0.221095 1 Cr d -1 38 -0.208903 1 Cr d -1
Vector 21 Occ=1.000000D+00 E=-2.029295D-01 Symmetry=a1
MO Center= -4.0D-16, -4.1D-16, 2.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -0.322867 2 Cr d 0 82 -0.306424 2 Cr d 0
92 -0.264462 2 Cr d 0 34 -0.235483 1 Cr d 0
29 -0.219429 1 Cr d 0 60 0.191259 2 Cr s
39 -0.185106 1 Cr d 0
Vector 22 Occ=1.000000D+00 E=-1.568583D-01 Symmetry=a1
MO Center= 1.1D-16, 1.4D-16, 3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.440673 2 Cr s 61 0.387571 2 Cr s
59 -0.281209 2 Cr s 6 -0.236652 1 Cr s
58 -0.213361 2 Cr s 7 0.196976 1 Cr s
5 -0.176468 1 Cr s 8 0.171904 1 Cr s
Vector 23 Occ=1.000000D+00 E=-1.536605D-01 Symmetry=a1
MO Center= -4.3D-16, 5.2D-16, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -0.380597 2 Cr d 2 84 -0.373968 2 Cr d 2
94 -0.346338 2 Cr d 2 99 -0.161591 2 Cr d 2
Vector 24 Occ=1.000000D+00 E=-1.536604D-01 Symmetry=a2
MO Center= 1.7D-15, -1.7D-15, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.380597 2 Cr d -2 80 0.373968 2 Cr d -2
90 0.346338 2 Cr d -2 95 0.161591 2 Cr d -2
Vector 25 Occ=0.000000D+00 E=-8.019329D-02 Symmetry=a1
MO Center= 6.7D-16, 7.1D-16, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.417955 1 Cr s 61 1.285907 2 Cr s
60 0.583487 2 Cr s 7 -0.570580 1 Cr s
6 0.210371 1 Cr s 26 -0.163872 1 Cr pz
Vector 26 Occ=0.000000D+00 E=-5.529981D-02 Symmetry=a1
MO Center= 6.1D-16, 2.0D-15, -6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.377643 1 Cr d 2 31 0.371170 1 Cr d 2
41 0.351449 1 Cr d 2 46 0.249825 1 Cr d 2
89 -0.176518 2 Cr d 2 84 -0.173822 2 Cr d 2
Vector 27 Occ=0.000000D+00 E=-5.529973D-02 Symmetry=a2
MO Center= -6.7D-15, 9.5D-15, -6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -0.377643 1 Cr d -2 27 -0.371170 1 Cr d -2
37 -0.351449 1 Cr d -2 42 -0.249825 1 Cr d -2
85 0.176518 2 Cr d -2 80 0.173822 2 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.931450D-02 Symmetry=b1
MO Center= -2.5D-15, -4.1D-15, 7.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.601578 2 Cr px 71 0.182434 2 Cr px
74 -0.174265 2 Cr px 24 -0.167666 1 Cr px
88 0.157081 2 Cr d 1 83 0.155547 2 Cr d 1
Vector 29 Occ=0.000000D+00 E=-4.931450D-02 Symmetry=b2
MO Center= -9.2D-16, -1.6D-15, 7.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.601578 2 Cr py 72 0.182434 2 Cr py
75 -0.174265 2 Cr py 25 -0.167666 1 Cr py
86 -0.157081 2 Cr d -1 81 -0.155547 2 Cr d -1
Vector 30 Occ=0.000000D+00 E=-3.271129D-02 Symmetry=b2
MO Center= 6.3D-15, -9.4D-16, -9.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.550029 1 Cr py 33 -0.258579 1 Cr d -1
28 -0.256018 1 Cr d -1 38 -0.248943 1 Cr d -1
81 -0.168438 2 Cr d -1 86 -0.166007 2 Cr d -1
43 -0.164018 1 Cr d -1 91 -0.162453 2 Cr d -1
Vector 31 Occ=0.000000D+00 E=-3.271129D-02 Symmetry=b1
MO Center= 1.7D-15, -3.2D-15, -9.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.550029 1 Cr px 35 0.258579 1 Cr d 1
30 0.256018 1 Cr d 1 40 0.248943 1 Cr d 1
83 0.168438 2 Cr d 1 88 0.166007 2 Cr d 1
45 0.164018 1 Cr d 1 93 0.162453 2 Cr d 1
Vector 32 Occ=0.000000D+00 E=-9.852621D-03 Symmetry=a1
MO Center= -6.9D-16, -4.0D-16, -3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.743500 2 Cr s 8 0.683840 1 Cr s
7 0.347432 1 Cr s 79 0.326923 2 Cr pz
39 0.310166 1 Cr d 0 34 0.308764 1 Cr d 0
29 0.307126 1 Cr d 0 44 0.305191 1 Cr d 0
97 -0.285903 2 Cr d 0 92 -0.247759 2 Cr d 0
Vector 33 Occ=0.000000D+00 E= 3.116348D-02 Symmetry=a1
MO Center= -1.5D-15, -1.5D-15, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.004594 1 Cr pz 79 -0.840405 2 Cr pz
61 -0.528418 2 Cr s 59 -0.169775 2 Cr s
Vector 34 Occ=0.000000D+00 E= 6.660963D-02 Symmetry=a1
MO Center= 3.8D-15, 3.9D-15, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.315823 2 Cr s 8 -8.628806 1 Cr s
79 -4.220716 2 Cr pz 26 -3.617345 1 Cr pz
7 -2.765268 1 Cr s 60 1.753425 2 Cr s
76 -0.596178 2 Cr pz 23 -0.564618 1 Cr pz
97 0.548259 2 Cr d 0 44 -0.328504 1 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.538348D-02 Symmetry=b1
MO Center= -6.5D-15, -1.0D-15, 3.7D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -2.135489 1 Cr px 77 2.122283 2 Cr px
45 0.537759 1 Cr d 1 98 0.474711 2 Cr d 1
35 0.193533 1 Cr d 1 30 0.187247 1 Cr d 1
88 0.180535 2 Cr d 1 83 0.175331 2 Cr d 1
Vector 36 Occ=0.000000D+00 E= 7.538348D-02 Symmetry=b2
MO Center= -7.1D-16, -7.1D-15, 3.7D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -2.135489 1 Cr py 78 2.122283 2 Cr py
43 -0.537759 1 Cr d -1 96 -0.474711 2 Cr d -1
33 -0.193533 1 Cr d -1 28 -0.187247 1 Cr d -1
86 -0.180535 2 Cr d -1 81 -0.175331 2 Cr d -1
Vector 37 Occ=0.000000D+00 E= 8.304719D-02 Symmetry=a1
MO Center= -5.5D-30, -4.2D-30, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.881124 1 Cr s 60 -2.849984 2 Cr s
26 2.317373 1 Cr pz 7 -1.416015 1 Cr s
61 -1.040424 2 Cr s 44 0.634883 1 Cr d 0
97 0.334182 2 Cr d 0 6 0.273312 1 Cr s
59 0.246575 2 Cr s 23 0.158523 1 Cr pz
Vector 38 Occ=0.000000D+00 E= 1.683993D-01 Symmetry=a1
MO Center= 1.2D-15, -1.8D-15, 2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.712250 2 Cr d 2 46 0.425851 1 Cr d 2
41 -0.181014 1 Cr d 2 94 -0.168046 2 Cr d 2
31 -0.153000 1 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.683993D-01 Symmetry=a2
MO Center= 2.1D-15, -6.9D-16, 2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.712250 2 Cr d -2 42 -0.425851 1 Cr d -2
37 0.181014 1 Cr d -2 90 0.168046 2 Cr d -2
27 0.153000 1 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.196176D-01 Symmetry=b1
MO Center= 1.4D-15, 2.1D-16, 2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -0.930882 2 Cr d 1 45 0.650397 1 Cr d 1
24 0.537507 1 Cr px 74 -0.176055 2 Cr px
40 -0.165836 1 Cr d 1
Vector 41 Occ=0.000000D+00 E= 2.196176D-01 Symmetry=b2
MO Center= 7.0D-17, 1.5D-15, 2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.930882 2 Cr d -1 43 0.650397 1 Cr d -1
25 -0.537507 1 Cr py 75 0.176055 2 Cr py
38 -0.165836 1 Cr d -1
Vector 42 Occ=0.000000D+00 E= 2.321593D-01 Symmetry=a1
MO Center= 1.9D-15, 2.0D-15, 2.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.238114 1 Cr s 7 1.076171 1 Cr s
61 1.072767 2 Cr s 97 -1.039427 2 Cr d 0
44 0.779314 1 Cr d 0 60 -0.752574 2 Cr s
26 -0.695143 1 Cr pz 23 0.558772 1 Cr pz
76 0.536719 2 Cr pz 79 -0.291040 2 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.483587D-01 Symmetry=a1
MO Center= 4.2D-16, 1.8D-15, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.249642 1 Cr d 2 99 -1.116733 2 Cr d 2
41 -0.181988 1 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.483587D-01 Symmetry=a2
MO Center= 5.2D-15, 4.0D-15, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.249642 1 Cr d -2 95 -1.116733 2 Cr d -2
37 -0.181988 1 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.788523D-01 Symmetry=b1
MO Center= -6.9D-16, -4.6D-15, 5.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.899362 2 Cr px 24 3.511675 1 Cr px
98 -2.136299 2 Cr d 1 45 -1.942627 1 Cr d 1
74 0.417095 2 Cr px 21 0.248785 1 Cr px
71 -0.211817 2 Cr px 40 0.178464 1 Cr d 1
Vector 46 Occ=0.000000D+00 E= 2.788523D-01 Symmetry=b2
MO Center= -5.5D-15, -2.2D-15, 5.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.899362 2 Cr py 25 3.511675 1 Cr py
96 2.136299 2 Cr d -1 43 1.942627 1 Cr d -1
75 0.417095 2 Cr py 22 0.248785 1 Cr py
72 -0.211817 2 Cr py 38 -0.178464 1 Cr d -1
Vector 47 Occ=0.000000D+00 E= 3.040212D-01 Symmetry=b1
MO Center= -4.6D-16, 1.3D-15, -5.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.845729 1 Cr px 45 1.167683 1 Cr d 1
74 1.055221 2 Cr px 21 0.924076 1 Cr px
77 0.790439 2 Cr px 98 0.393149 2 Cr d 1
18 -0.324660 1 Cr px 71 -0.279303 2 Cr px
Vector 48 Occ=0.000000D+00 E= 3.040212D-01 Symmetry=b2
MO Center= -1.9D-15, 2.5D-15, -5.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.845729 1 Cr py 43 -1.167683 1 Cr d -1
75 1.055221 2 Cr py 22 0.924076 1 Cr py
78 0.790439 2 Cr py 96 -0.393149 2 Cr d -1
19 -0.324660 1 Cr py 72 -0.279303 2 Cr py
Vector 49 Occ=0.000000D+00 E= 3.051420D-01 Symmetry=a1
MO Center= 2.2D-16, 1.1D-16, 6.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -5.878296 1 Cr s 79 -5.749171 2 Cr pz
61 5.206468 2 Cr s 8 -2.521150 1 Cr s
97 2.496300 2 Cr d 0 44 1.553636 1 Cr d 0
23 -1.078403 1 Cr pz 26 0.678851 1 Cr pz
60 0.445161 2 Cr s 59 -0.306125 2 Cr s
Vector 50 Occ=0.000000D+00 E= 3.223007D-01 Symmetry=a1
MO Center= 3.5D-15, 3.3D-15, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.250421 1 Cr s 60 -10.455561 2 Cr s
61 -10.388100 2 Cr s 7 8.691182 1 Cr s
26 8.323737 1 Cr pz 79 6.138978 2 Cr pz
44 2.208535 1 Cr d 0 76 1.662452 2 Cr pz
23 1.193725 1 Cr pz 97 -0.833415 2 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.737455D-01 Symmetry=a1
MO Center= -6.3D-16, -3.4D-16, -4.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -1.736834 1 Cr s 60 -1.602450 2 Cr s
44 1.375210 1 Cr d 0 97 1.353137 2 Cr d 0
26 1.048391 1 Cr pz 79 -1.039499 2 Cr pz
8 1.008393 1 Cr s 61 0.938211 2 Cr s
76 -0.800242 2 Cr pz 23 0.719040 1 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.114352D-01 Symmetry=b1
MO Center= -3.7D-15, -1.5D-16, -6.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -1.964320 2 Cr px 24 1.905407 1 Cr px
98 -1.873598 2 Cr d 1 45 -1.869207 1 Cr d 1
21 1.828252 1 Cr px 74 -1.708829 2 Cr px
18 -0.385287 1 Cr px 71 0.336452 2 Cr px
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 2 1 4 3 9 10 8 7 5 6
overlap 0.967 0.967 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 12 11 13 16 17 14 15 18 19 20
overlap 0.784 0.784 0.957 0.938 0.938 0.938 0.938 0.957 0.964 0.964
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 26 27 25 23 24 30 31 28
overlap 0.960 0.969 0.744 0.744 0.968 0.744 0.744 0.927 0.927 0.927
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 32 33 34 35 36 37 38 39 40
overlap 0.927 0.952 0.989 0.877 0.992 0.992 0.876 0.967 0.967 0.993
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 48 47 49 50
overlap 0.993 0.991 0.972 0.972 0.798 0.798 0.795 0.795 0.780 0.783
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 53 52 54 55 56 57 58 59 60
overlap 0.998 0.993 0.993 0.998 0.942 0.942 0.989 0.989 0.942 0.942
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.820 0.989 0.989 0.820 0.996 0.996 0.999 0.999 0.999 0.903
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.903 0.903 0.903 0.994 0.997 0.997 0.993 0.999 0.999 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 82 81 83 84 85 90 91 88 89 86
overlap 0.849 0.849 0.990 0.844 0.844 0.797 0.797 0.886 0.886 0.797
alpha 91 92 93 94 95 96 97 98 99 100
beta 87 93 92 94 95 96 97 98 99 100
overlap 0.797 0.890 0.890 0.990 0.979 0.979 0.996 0.996 0.997 0.997
alpha 101 102 103 104 105 106
beta 102 101 103 104 105 106
overlap 0.997 0.997 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 1.3956 (Exact = 0.0000)
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
268.022741215390 0.000000000000 0.000000000000
0.000000000000 268.022741215390 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000012 4.363946 -4.363958 0.000000
2 2 0 0 -25.227304 -12.613652 -12.613652 0.000000
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -25.227304 -12.613652 -12.613652 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -22.044876 -72.944691 -72.944695 123.844510
Parallel integral file used 70 records with 0 large values
Task times cpu: 10.1s wall: 10.3s
NWChem Input Module
-------------------
NWChem Geometry Optimization
----------------------------
Cr2 dimer - Antiferromagnetic solution
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 20
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "cr2"
----------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 cr 24.0000 0.00000000 0.00000000 -0.85000000
2 cr 24.0000 0.00000000 0.00000000 0.85000000
Atomic Mass
-----------
cr 51.940500
Effective nuclear repulsion energy (a.u.) 179.2977031905
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
NWChem DFT Module
-----------------
Cr2 dimer - Antiferromagnetic solution
The DFT is already converged
Total DFT energy = -2088.388211851250
NWChem DFT Gradient Module
--------------------------
Cr2 dimer - Antiferromagnetic solution
charge = 0.00
wavefunction = open shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 cr 0.000000 0.000000 -1.606267 0.000000 0.000000 -0.002989
2 cr 0.000000 0.000000 1.606267 0.000000 0.000000 0.002989
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 7.27 |
----------------------------------------
| WALL | 0.01 | 7.28 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -2088.38821185 0.0D+00 0.00299 0.00299 0.00000 0.00000 23.0
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.70000 0.00299
NWChem DFT Module
-----------------
Cr2 dimer - Antiferromagnetic solution
Caching 1-el integrals
itol2e modified to match energy
convergence criterion.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 106
number of shells: 38
Convergence on energy requested: 1.00D-09
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBEOP Method XC Functional
PerdewBurkeErnzerhof Exchange Functional 1.000
OP_PBE96 Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
cr 1.40 112 11.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Smearing applied: 0.10D-02 (hartree)
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-12
AO Gaussian exp screening on grid/accAOfunc: 21
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-10
Loading old vectors from job with title :
Cr2 dimer - Antiferromagnetic solution
Symmetry analysis of molecular orbitals - initial alpha
-------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 b1
6 b2 7 a1 8 a1 9 b2 10 b1
11 a1 12 a1 13 a1 14 b2 15 b1
16 b2 17 b1 18 a1 19 b1 20 b2
21 a1 22 a1 23 a1 24 a2 25 a1
26 a1 27 a2 28 b2 29 b1 30 b1
31 b2 32 a1 33 a1 34 a1
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 b2
6 b1 7 a1 8 a1 9 b1 10 b2
11 a1 12 a1 13 a1 14 b2 15 b1
16 b2 17 b1 18 a1 19 b1 20 b2
21 a1 22 a1 23 a1 24 a2 25 a1
26 a1 27 a2 28 b1 29 b2 30 b2
31 b1 32 a1 33 a1 34 a1
Time after variat. SCF: 22.1
sigma= .10D-02 eFermi= 0.00000 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
Time prior to 1st pass: 22.1
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 42 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.389D+05 #integrals = 3.020D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 2 moved= 1 time= 0.0
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 13 Max. recs in file = 111204
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09136 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 13.47 13467009
Stack Space remaining (MW): 16.38 16382801
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2088.3882169397 -2.27D+03 1.21D-05 1.30D-06 25.0
1.22D-05 1.31D-06
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09116 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 2 -2088.3882176863 -7.47D-07 7.32D-06 7.01D-07 25.6
6.51D-06 6.65D-07
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09125 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 3 -2088.3882176902 -3.86D-09 5.46D-06 1.21D-06 26.1
8.21D-06 1.11D-06
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09126 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 4 -2088.3882159000 1.79D-06 5.95D-06 9.60D-06 26.6
5.20D-06 9.13D-06
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09126 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 5 -2088.3882180167 -2.12D-06 1.99D-06 2.75D-08 27.2
2.61D-06 6.62D-08
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09125 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 6 -2088.3882180580 -4.13D-08 3.23D-06 9.39D-09 27.7
3.20D-06 9.14D-09
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09125 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 7 -2088.3882180830 -2.50D-08 1.68D-06 6.39D-10 28.3
1.72D-06 7.94D-10
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09125 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 8 -2088.3882180867 -3.66D-09 3.25D-07 1.05D-10 28.8
2.83D-07 7.94D-11
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09125 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 9 -2088.3882180868 -1.03D-10 6.98D-08 1.03D-11 29.4
1.33D-07 1.16D-11
Total DFT energy = -2088.388218086759
One electron energy = -3232.915686595818
Coulomb energy = 1061.967639035833
Exchange-Corr. energy = -96.861477609944
Nuclear repulsion energy = 179.421307083170
Numeric. integr. density = 48.000000180363
Total iterative time = 7.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.699812D+00 Symmetry=b1
MO Center= -2.8D-18, -2.3D-33, -7.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.774675 1 Cr px 12 -0.356574 1 Cr px
15 0.320144 1 Cr px
Vector 15 Occ=1.000000D+00 E=-1.699812D+00 Symmetry=b2
MO Center= 8.9D-34, -2.8D-18, -7.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.774675 1 Cr py 13 0.356574 1 Cr py
16 -0.320144 1 Cr py
Vector 16 Occ=1.000000D+00 E=-1.612251D+00 Symmetry=b1
MO Center= -7.5D-19, 6.9D-33, 7.9D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.775981 2 Cr px 65 -0.355640 2 Cr px
68 0.319336 2 Cr px
Vector 17 Occ=1.000000D+00 E=-1.612251D+00 Symmetry=b2
MO Center= 4.9D-33, -7.3D-19, 7.9D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.775981 2 Cr py 66 0.355640 2 Cr py
69 -0.319336 2 Cr py
Vector 18 Occ=1.000000D+00 E=-1.585004D+00 Symmetry=a1
MO Center= -2.9D-16, -2.6D-16, 2.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -0.650392 2 Cr pz 20 -0.498255 1 Cr pz
67 0.297581 2 Cr pz 70 -0.268912 2 Cr pz
14 0.227983 1 Cr pz 17 -0.207789 1 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.102906D-01 Symmetry=b1
MO Center= 2.3D-16, -2.8D-32, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319572 1 Cr d 1 30 0.308240 1 Cr d 1
40 0.286811 1 Cr d 1 88 -0.231959 2 Cr d 1
83 -0.221391 2 Cr d 1 93 -0.209084 2 Cr d 1
Vector 20 Occ=1.000000D+00 E=-2.102906D-01 Symmetry=b2
MO Center= -2.7D-32, 2.3D-16, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -0.319572 1 Cr d -1 28 -0.308240 1 Cr d -1
38 -0.286811 1 Cr d -1 86 0.231959 2 Cr d -1
81 0.221391 2 Cr d -1 91 0.209084 2 Cr d -1
Vector 21 Occ=1.000000D+00 E=-2.031768D-01 Symmetry=a1
MO Center= -4.2D-16, -3.2D-16, -2.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.322632 1 Cr d 0 29 -0.306153 1 Cr d 0
39 -0.264099 1 Cr d 0 87 -0.235760 2 Cr d 0
82 -0.219668 2 Cr d 0 7 0.191659 1 Cr s
92 -0.185204 2 Cr d 0
Vector 22 Occ=1.000000D+00 E=-1.568174D-01 Symmetry=a1
MO Center= 9.1D-17, 7.3D-17, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.439986 1 Cr s 8 0.387379 1 Cr s
6 -0.281155 1 Cr s 59 -0.236762 2 Cr s
5 -0.213252 1 Cr s 60 0.197183 2 Cr s
58 -0.176506 2 Cr s 61 0.172355 2 Cr s
Vector 23 Occ=1.000000D+00 E=-1.537520D-01 Symmetry=a1
MO Center= -6.2D-16, 1.5D-16, -6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.380361 1 Cr d 2 31 -0.373734 1 Cr d 2
41 -0.346152 1 Cr d 2 46 -0.161442 1 Cr d 2
Vector 24 Occ=1.000000D+00 E=-1.537520D-01 Symmetry=a2
MO Center= -2.5D-16, -3.6D-16, -6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.380361 1 Cr d -2 27 0.373734 1 Cr d -2
37 0.346152 1 Cr d -2 42 0.161442 1 Cr d -2
Vector 25 Occ=0.000000D+00 E=-8.019053D-02 Symmetry=a1
MO Center= 7.1D-18, 7.0D-18, 2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.419205 2 Cr s 8 -1.287521 1 Cr s
7 -0.584524 1 Cr s 60 0.571644 2 Cr s
59 -0.210272 2 Cr s 79 -0.164129 2 Cr pz
Vector 26 Occ=0.000000D+00 E=-5.543835D-02 Symmetry=a1
MO Center= 2.2D-15, -1.2D-14, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.377556 2 Cr d 2 84 0.371088 2 Cr d 2
94 0.351322 2 Cr d 2 99 0.249555 2 Cr d 2
36 -0.177033 1 Cr d 2 31 -0.174332 1 Cr d 2
Vector 27 Occ=0.000000D+00 E=-5.543827D-02 Symmetry=a2
MO Center= -1.0D-14, -1.1D-14, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.377556 2 Cr d -2 80 -0.371088 2 Cr d -2
90 -0.351323 2 Cr d -2 95 -0.249555 2 Cr d -2
32 0.177033 1 Cr d -2 27 0.174332 1 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.930235D-02 Symmetry=b1
MO Center= -7.6D-15, 3.3D-15, -7.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.601938 1 Cr px 18 -0.182470 1 Cr px
21 0.174245 1 Cr px 77 0.168573 2 Cr px
35 0.156736 1 Cr d 1 30 0.155195 1 Cr d 1
Vector 29 Occ=0.000000D+00 E=-4.930235D-02 Symmetry=b2
MO Center= 6.0D-16, 1.5D-14, -7.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.601938 1 Cr py 19 -0.182470 1 Cr py
22 0.174245 1 Cr py 78 0.168573 2 Cr py
33 -0.156736 1 Cr d -1 28 -0.155195 1 Cr d -1
Vector 30 Occ=0.000000D+00 E=-3.273164D-02 Symmetry=b1
MO Center= 6.1D-15, 7.6D-15, 9.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.550233 2 Cr px 88 -0.258682 2 Cr d 1
83 -0.256130 2 Cr d 1 93 -0.249069 2 Cr d 1
30 -0.168964 1 Cr d 1 35 -0.166525 1 Cr d 1
98 -0.163829 2 Cr d 1 40 -0.163010 1 Cr d 1
Vector 31 Occ=0.000000D+00 E=-3.273164D-02 Symmetry=b2
MO Center= 8.7D-15, -2.8D-15, 9.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.550233 2 Cr py 86 0.258682 2 Cr d -1
81 0.256130 2 Cr d -1 91 0.249069 2 Cr d -1
28 0.168964 1 Cr d -1 33 0.166525 1 Cr d -1
96 0.163829 2 Cr d -1 38 0.163010 1 Cr d -1
Vector 32 Occ=0.000000D+00 E=-9.729292D-03 Symmetry=a1
MO Center= -6.0D-16, -7.1D-16, 3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.745755 1 Cr s 61 -0.686351 2 Cr s
60 -0.348611 2 Cr s 26 0.327940 1 Cr pz
92 -0.310004 2 Cr d 0 87 -0.308571 2 Cr d 0
82 -0.306947 2 Cr d 0 97 -0.305409 2 Cr d 0
44 0.286414 1 Cr d 0 39 0.248035 1 Cr d 0
Vector 33 Occ=0.000000D+00 E= 3.125876D-02 Symmetry=a1
MO Center= -1.5D-15, -1.5D-15, -1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.007115 2 Cr pz 26 0.841352 1 Cr pz
8 -0.529330 1 Cr s 6 -0.169900 1 Cr s
Vector 34 Occ=0.000000D+00 E= 6.658735D-02 Symmetry=a1
MO Center= -3.0D-30, -1.3D-30, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -9.323941 1 Cr s 61 8.637916 2 Cr s
26 -4.223332 1 Cr pz 79 -3.619589 2 Cr pz
60 2.773907 2 Cr s 7 -1.763247 1 Cr s
23 -0.598427 1 Cr pz 76 -0.566941 2 Cr pz
44 -0.548539 1 Cr d 0 97 0.328749 2 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.541935D-02 Symmetry=b1
MO Center= -5.6D-16, 1.7D-16, -3.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -2.138660 2 Cr px 24 2.125566 1 Cr px
98 -0.538745 2 Cr d 1 45 -0.475937 1 Cr d 1
88 -0.193589 2 Cr d 1 83 -0.187305 2 Cr d 1
35 -0.180648 1 Cr d 1 30 -0.175445 1 Cr d 1
Vector 36 Occ=0.000000D+00 E= 7.541935D-02 Symmetry=b2
MO Center= 1.2D-15, -1.1D-15, -3.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.138660 2 Cr py 25 -2.125566 1 Cr py
96 -0.538745 2 Cr d -1 43 -0.475937 1 Cr d -1
86 -0.193589 2 Cr d -1 81 -0.187305 2 Cr d -1
33 -0.180648 1 Cr d -1 28 -0.175445 1 Cr d -1
Vector 37 Occ=0.000000D+00 E= 8.299030D-02 Symmetry=a1
MO Center= 4.6D-18, 4.0D-18, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.879162 2 Cr s 7 -2.852372 1 Cr s
79 -2.317738 2 Cr pz 60 -1.416622 2 Cr s
8 -1.036733 1 Cr s 97 0.635485 2 Cr d 0
44 0.335411 1 Cr d 0 59 0.273314 2 Cr s
6 0.246604 1 Cr s 76 -0.159011 2 Cr pz
Vector 38 Occ=0.000000D+00 E= 1.683663D-01 Symmetry=a1
MO Center= -6.2D-16, 4.2D-17, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.711792 1 Cr d 2 99 -0.426302 2 Cr d 2
94 0.180951 2 Cr d 2 41 0.167994 1 Cr d 2
84 0.152960 2 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.683663D-01 Symmetry=a2
MO Center= -2.2D-15, -2.8D-17, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -0.711792 1 Cr d -2 95 -0.426302 2 Cr d -2
90 0.180951 2 Cr d -2 37 0.167994 1 Cr d -2
80 0.152960 2 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.195812D-01 Symmetry=b1
MO Center= 1.6D-15, -6.6D-17, -2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.930616 1 Cr d 1 98 -0.651249 2 Cr d 1
77 0.536815 2 Cr px 21 -0.176073 1 Cr px
93 0.165627 2 Cr d 1
Vector 41 Occ=0.000000D+00 E= 2.195812D-01 Symmetry=b2
MO Center= -8.9D-17, 1.5D-15, -2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.930616 1 Cr d -1 96 0.651249 2 Cr d -1
78 0.536815 2 Cr py 22 -0.176073 1 Cr py
91 -0.165627 2 Cr d -1
Vector 42 Occ=0.000000D+00 E= 2.322614D-01 Symmetry=a1
MO Center= 1.9D-15, 1.5D-15, -2.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.232937 2 Cr s 60 -1.082931 2 Cr s
8 -1.067612 1 Cr s 44 1.040654 1 Cr d 0
97 -0.780580 2 Cr d 0 7 0.759259 1 Cr s
79 -0.690893 2 Cr pz 76 0.559391 2 Cr pz
23 0.537098 1 Cr pz 26 -0.286260 1 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.483471D-01 Symmetry=a1
MO Center= 4.3D-15, -1.2D-15, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.250083 2 Cr d 2 46 1.117659 1 Cr d 2
94 0.181797 2 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.483471D-01 Symmetry=a2
MO Center= 4.3D-15, -1.6D-15, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.250083 2 Cr d -2 42 -1.117659 1 Cr d -2
90 -0.181797 2 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.788238D-01 Symmetry=b1
MO Center= -4.4D-15, 2.7D-15, -5.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -3.902885 1 Cr px 77 3.516605 2 Cr px
45 2.137200 1 Cr d 1 98 1.943890 2 Cr d 1
21 0.414899 1 Cr px 74 0.248597 2 Cr px
18 -0.211339 1 Cr px 93 -0.178591 2 Cr d 1
Vector 46 Occ=0.000000D+00 E= 2.788238D-01 Symmetry=b2
MO Center= -3.3D-15, 6.1D-17, -5.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.902885 1 Cr py 78 -3.516605 2 Cr py
43 2.137200 1 Cr d -1 96 1.943890 2 Cr d -1
22 -0.414899 1 Cr py 75 -0.248597 2 Cr py
19 0.211339 1 Cr py 91 -0.178591 2 Cr d -1
Vector 47 Occ=0.000000D+00 E= 3.039868D-01 Symmetry=b1
MO Center= -9.9D-16, -9.1D-16, 5.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -1.842297 2 Cr px 98 -1.165460 2 Cr d 1
21 1.055655 1 Cr px 74 0.924344 2 Cr px
24 0.786657 1 Cr px 45 -0.389945 1 Cr d 1
71 -0.324687 2 Cr px 18 -0.279543 1 Cr px
Vector 48 Occ=0.000000D+00 E= 3.039868D-01 Symmetry=b2
MO Center= 1.4D-15, -9.3D-16, 5.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.842297 2 Cr py 96 -1.165460 2 Cr d -1
22 -1.055655 1 Cr py 75 -0.924344 2 Cr py
25 -0.786657 1 Cr py 43 -0.389945 1 Cr d -1
72 0.324687 2 Cr py 19 0.279543 1 Cr py
Vector 49 Occ=0.000000D+00 E= 3.050260D-01 Symmetry=a1
MO Center= 1.6D-16, 2.4D-17, -6.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -5.878067 2 Cr s 26 5.747250 1 Cr pz
8 5.199222 1 Cr s 61 -2.511279 2 Cr s
44 2.496581 1 Cr d 0 97 1.557239 2 Cr d 0
76 1.077962 2 Cr pz 79 -0.690446 2 Cr pz
7 0.439585 1 Cr s 6 -0.305600 1 Cr s
Vector 50 Occ=0.000000D+00 E= 3.221537D-01 Symmetry=a1
MO Center= -2.4D-29, -6.0D-29, 7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 11.265534 2 Cr s 7 -10.481078 1 Cr s
8 -10.405350 1 Cr s 60 8.721113 2 Cr s
79 -8.329301 2 Cr pz 26 -6.149073 1 Cr pz
97 2.207791 2 Cr d 0 23 -1.668410 1 Cr pz
76 -1.202263 2 Cr pz 44 -0.836216 1 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.740378D-01 Symmetry=a1
MO Center= -2.3D-16, -4.5D-16, 4.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.737797 2 Cr s 7 1.603252 1 Cr s
97 -1.375643 2 Cr d 0 44 -1.353899 1 Cr d 0
79 1.050341 2 Cr pz 26 -1.041975 1 Cr pz
61 -1.008378 2 Cr s 8 -0.939223 1 Cr s
23 -0.801304 1 Cr pz 76 0.720356 2 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.117282D-01 Symmetry=b1
MO Center= -2.8D-16, -1.5D-16, 6.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.968712 1 Cr px 77 1.910077 2 Cr px
45 1.875217 1 Cr d 1 98 1.870848 2 Cr d 1
74 1.830308 2 Cr px 21 -1.711428 1 Cr px
71 -0.385261 2 Cr px 18 0.336624 1 Cr px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.699812D+00 Symmetry=b1
MO Center= -2.8D-18, 4.0D-33, 7.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.774675 2 Cr px 65 0.356574 2 Cr px
68 -0.320144 2 Cr px
Vector 15 Occ=1.000000D+00 E=-1.699812D+00 Symmetry=b2
MO Center= -4.9D-33, -2.8D-18, 7.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.774675 2 Cr py 66 0.356574 2 Cr py
69 -0.320144 2 Cr py
Vector 16 Occ=1.000000D+00 E=-1.612251D+00 Symmetry=b1
MO Center= -7.5D-19, 3.3D-33, -7.9D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.775981 1 Cr px 12 -0.355640 1 Cr px
15 0.319336 1 Cr px
Vector 17 Occ=1.000000D+00 E=-1.612251D+00 Symmetry=b2
MO Center= 7.3D-36, -7.3D-19, -7.9D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.775981 1 Cr py 13 0.355640 1 Cr py
16 -0.319336 1 Cr py
Vector 18 Occ=1.000000D+00 E=-1.585004D+00 Symmetry=a1
MO Center= -2.6D-16, -2.1D-16, -2.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.650392 1 Cr pz 73 0.498255 2 Cr pz
14 -0.297581 1 Cr pz 17 0.268911 1 Cr pz
67 -0.227983 2 Cr pz 70 0.207790 2 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.102906D-01 Symmetry=b1
MO Center= 2.3D-16, -3.2D-32, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.319572 2 Cr d 1 83 0.308240 2 Cr d 1
93 0.286811 2 Cr d 1 35 -0.231959 1 Cr d 1
30 -0.221391 1 Cr d 1 40 -0.209085 1 Cr d 1
Vector 20 Occ=1.000000D+00 E=-2.102906D-01 Symmetry=b2
MO Center= -2.8D-32, 2.3D-16, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.319572 2 Cr d -1 81 -0.308240 2 Cr d -1
91 -0.286811 2 Cr d -1 33 0.231959 1 Cr d -1
28 0.221391 1 Cr d -1 38 0.209085 1 Cr d -1
Vector 21 Occ=1.000000D+00 E=-2.031767D-01 Symmetry=a1
MO Center= -3.2D-16, -4.2D-16, 2.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -0.322632 2 Cr d 0 82 -0.306153 2 Cr d 0
92 -0.264099 2 Cr d 0 34 -0.235761 1 Cr d 0
29 -0.219669 1 Cr d 0 60 0.191660 2 Cr s
39 -0.185204 1 Cr d 0
Vector 22 Occ=1.000000D+00 E=-1.568173D-01 Symmetry=a1
MO Center= 7.8D-17, 8.0D-17, 3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.439984 2 Cr s 61 0.387378 2 Cr s
59 -0.281154 2 Cr s 6 -0.236763 1 Cr s
58 -0.213252 2 Cr s 7 0.197185 1 Cr s
5 -0.176506 1 Cr s 8 0.172357 1 Cr s
Vector 23 Occ=1.000000D+00 E=-1.537519D-01 Symmetry=a1
MO Center= -1.2D-16, -1.8D-16, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.380361 2 Cr d 2 84 0.373734 2 Cr d 2
94 0.346152 2 Cr d 2 99 0.161442 2 Cr d 2
Vector 24 Occ=1.000000D+00 E=-1.537519D-01 Symmetry=a2
MO Center= -7.1D-17, -2.5D-16, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.380361 2 Cr d -2 80 0.373734 2 Cr d -2
90 0.346152 2 Cr d -2 95 0.161442 2 Cr d -2
Vector 25 Occ=0.000000D+00 E=-8.019057D-02 Symmetry=a1
MO Center= 7.4D-16, 7.6D-16, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.419204 1 Cr s 61 -1.287522 2 Cr s
60 -0.584525 2 Cr s 7 0.571644 1 Cr s
6 -0.210271 1 Cr s 26 0.164128 1 Cr pz
Vector 26 Occ=0.000000D+00 E=-5.543846D-02 Symmetry=a1
MO Center= -1.0D-14, -2.6D-15, -6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.377556 1 Cr d 2 31 -0.371088 1 Cr d 2
41 -0.351322 1 Cr d 2 46 -0.249555 1 Cr d 2
89 0.177033 2 Cr d 2 84 0.174333 2 Cr d 2
Vector 27 Occ=0.000000D+00 E=-5.543837D-02 Symmetry=a2
MO Center= 6.0D-16, 8.6D-15, -6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -0.377556 1 Cr d -2 27 -0.371088 1 Cr d -2
37 -0.351322 1 Cr d -2 42 -0.249555 1 Cr d -2
85 0.177033 2 Cr d -2 80 0.174333 2 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.930225D-02 Symmetry=b1
MO Center= 7.1D-15, -8.6D-15, 7.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.601937 2 Cr px 71 0.182470 2 Cr px
74 -0.174245 2 Cr px 24 -0.168574 1 Cr px
88 0.156736 2 Cr d 1 83 0.155196 2 Cr d 1
Vector 29 Occ=0.000000D+00 E=-4.930225D-02 Symmetry=b2
MO Center= -6.2D-15, -4.3D-15, 7.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.601937 2 Cr py 72 -0.182470 2 Cr py
75 0.174245 2 Cr py 25 0.168574 1 Cr py
86 0.156736 2 Cr d -1 81 0.155196 2 Cr d -1
Vector 30 Occ=0.000000D+00 E=-3.273177D-02 Symmetry=b1
MO Center= 3.9D-15, -2.3D-16, -9.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.550233 1 Cr px 35 -0.258682 1 Cr d 1
30 -0.256130 1 Cr d 1 40 -0.249069 1 Cr d 1
83 -0.168964 2 Cr d 1 88 -0.166526 2 Cr d 1
45 -0.163829 1 Cr d 1 93 -0.163011 2 Cr d 1
Vector 31 Occ=0.000000D+00 E=-3.273177D-02 Symmetry=b2
MO Center= 5.8D-15, 6.8D-15, -9.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.550233 1 Cr py 33 -0.258682 1 Cr d -1
28 -0.256130 1 Cr d -1 38 -0.249069 1 Cr d -1
81 -0.168964 2 Cr d -1 86 -0.166526 2 Cr d -1
43 -0.163829 1 Cr d -1 91 -0.163011 2 Cr d -1
Vector 32 Occ=0.000000D+00 E=-9.729342D-03 Symmetry=a1
MO Center= -3.6D-16, -3.3D-16, -3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.745753 2 Cr s 8 -0.686350 1 Cr s
7 -0.348611 1 Cr s 79 -0.327940 2 Cr pz
39 -0.310004 1 Cr d 0 34 -0.308570 1 Cr d 0
29 -0.306947 1 Cr d 0 44 -0.305409 1 Cr d 0
97 0.286413 2 Cr d 0 92 0.248035 2 Cr d 0
Vector 33 Occ=0.000000D+00 E= 3.125877D-02 Symmetry=a1
MO Center= -1.5D-15, -1.5D-15, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.007116 1 Cr pz 79 0.841352 2 Cr pz
61 0.529332 2 Cr s 59 0.169900 2 Cr s
Vector 34 Occ=0.000000D+00 E= 6.658739D-02 Symmetry=a1
MO Center= 3.3D-15, 3.3D-15, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.323947 2 Cr s 8 -8.637935 1 Cr s
79 -4.223333 2 Cr pz 26 -3.619599 1 Cr pz
7 -2.773902 1 Cr s 60 1.763260 2 Cr s
76 -0.598427 2 Cr pz 23 -0.566942 1 Cr pz
97 0.548538 2 Cr d 0 44 -0.328751 1 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.541935D-02 Symmetry=b1
MO Center= -7.3D-15, -8.0D-17, 3.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -2.138660 1 Cr px 77 2.125566 2 Cr px
45 0.538744 1 Cr d 1 98 0.475938 2 Cr d 1
35 0.193589 1 Cr d 1 30 0.187305 1 Cr d 1
88 0.180648 2 Cr d 1 83 0.175445 2 Cr d 1
Vector 36 Occ=0.000000D+00 E= 7.541935D-02 Symmetry=b2
MO Center= -6.7D-16, -6.6D-15, 3.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -2.138660 1 Cr py 78 2.125566 2 Cr py
43 -0.538744 1 Cr d -1 96 -0.475938 2 Cr d -1
33 -0.193589 1 Cr d -1 28 -0.187305 1 Cr d -1
86 -0.180648 2 Cr d -1 81 -0.175445 2 Cr d -1
Vector 37 Occ=0.000000D+00 E= 8.299026D-02 Symmetry=a1
MO Center= -1.6D-30, -1.3D-30, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.879118 1 Cr s 60 -2.852361 2 Cr s
26 2.317718 1 Cr pz 7 -1.416638 1 Cr s
61 -1.036686 2 Cr s 44 0.635483 1 Cr d 0
97 0.335414 2 Cr d 0 6 0.273314 1 Cr s
59 0.246605 2 Cr s 23 0.159008 1 Cr pz
Vector 38 Occ=0.000000D+00 E= 1.683663D-01 Symmetry=a1
MO Center= -2.0D-15, 7.4D-16, 2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -0.711791 2 Cr d 2 46 -0.426303 1 Cr d 2
41 0.180951 1 Cr d 2 94 0.167994 2 Cr d 2
31 0.152960 1 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.683663D-01 Symmetry=a2
MO Center= 9.1D-16, -3.2D-17, 2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.711791 2 Cr d -2 42 -0.426303 1 Cr d -2
37 0.180951 1 Cr d -2 90 0.167994 2 Cr d -2
27 0.152960 1 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.195813D-01 Symmetry=b2
MO Center= -7.3D-18, 1.2D-15, 2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.930613 2 Cr d -1 43 0.651252 1 Cr d -1
25 -0.536809 1 Cr py 75 0.176073 2 Cr py
38 -0.165627 1 Cr d -1
Vector 41 Occ=0.000000D+00 E= 2.195813D-01 Symmetry=b1
MO Center= 1.4D-15, 3.2D-16, 2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.930613 2 Cr d 1 45 -0.651252 1 Cr d 1
24 -0.536809 1 Cr px 74 0.176073 2 Cr px
40 0.165627 1 Cr d 1
Vector 42 Occ=0.000000D+00 E= 2.322614D-01 Symmetry=a1
MO Center= 1.6D-15, 2.3D-15, 2.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.232937 1 Cr s 7 -1.082926 1 Cr s
61 -1.067615 2 Cr s 97 1.040651 2 Cr d 0
44 -0.780582 1 Cr d 0 60 0.759261 2 Cr s
26 0.690890 1 Cr pz 23 -0.559391 1 Cr pz
76 -0.537098 2 Cr pz 79 0.286266 2 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.483471D-01 Symmetry=a1
MO Center= 1.5D-15, 4.6D-15, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.250083 1 Cr d 2 99 -1.117660 2 Cr d 2
41 -0.181797 1 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.483471D-01 Symmetry=a2
MO Center= -3.2D-15, 2.0D-15, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.250082 1 Cr d -2 95 1.117660 2 Cr d -2
37 0.181797 1 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.788239D-01 Symmetry=b1
MO Center= -1.5D-15, -1.4D-15, 5.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.902889 2 Cr px 24 3.516613 1 Cr px
98 -2.137203 2 Cr d 1 45 -1.943894 1 Cr d 1
74 0.414894 2 Cr px 21 0.248594 1 Cr px
71 -0.211337 2 Cr px 40 0.178591 1 Cr d 1
Vector 46 Occ=0.000000D+00 E= 2.788239D-01 Symmetry=b2
MO Center= 3.0D-15, -4.0D-15, 5.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.902889 2 Cr py 25 3.516613 1 Cr py
96 2.137203 2 Cr d -1 43 1.943894 1 Cr d -1
75 0.414894 2 Cr py 22 0.248594 1 Cr py
72 -0.211337 2 Cr py 38 -0.178591 1 Cr d -1
Vector 47 Occ=0.000000D+00 E= 3.039867D-01 Symmetry=b1
MO Center= 2.5D-15, -9.4D-16, -5.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.842282 1 Cr px 45 1.165451 1 Cr d 1
74 1.055657 2 Cr px 21 0.924346 1 Cr px
77 0.786640 2 Cr px 98 0.389935 2 Cr d 1
18 -0.324688 1 Cr px 71 -0.279544 2 Cr px
Vector 48 Occ=0.000000D+00 E= 3.039867D-01 Symmetry=b2
MO Center= -8.5D-16, -4.8D-16, -5.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.842282 1 Cr py 43 1.165451 1 Cr d -1
75 -1.055657 2 Cr py 22 -0.924346 1 Cr py
78 -0.786640 2 Cr py 96 0.389935 2 Cr d -1
19 0.324688 1 Cr py 72 0.279544 2 Cr py
Vector 49 Occ=0.000000D+00 E= 3.050261D-01 Symmetry=a1
MO Center= -1.1D-16, 1.6D-16, 6.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.878005 1 Cr s 79 5.747204 2 Cr pz
61 -5.199143 2 Cr s 8 2.511193 1 Cr s
97 -2.496576 2 Cr d 0 44 -1.557255 1 Cr d 0
23 1.077954 1 Cr pz 26 -0.690508 1 Cr pz
60 -0.439510 2 Cr s 59 0.305597 2 Cr s
Vector 50 Occ=0.000000D+00 E= 3.221536D-01 Symmetry=a1
MO Center= 2.7D-15, 2.9D-15, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -11.265554 1 Cr s 60 10.481080 2 Cr s
61 10.405389 2 Cr s 7 -8.721156 1 Cr s
26 -8.329296 1 Cr pz 79 -6.149116 2 Cr pz
44 -2.207779 1 Cr d 0 76 -1.668409 2 Cr pz
23 -1.202270 1 Cr pz 97 0.836235 2 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.740378D-01 Symmetry=a1
MO Center= -5.7D-17, 1.0D-16, -4.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.737787 1 Cr s 60 1.603262 2 Cr s
44 -1.375644 1 Cr d 0 97 -1.353899 2 Cr d 0
26 -1.050348 1 Cr pz 79 1.041968 2 Cr pz
8 -1.008388 1 Cr s 61 -0.939214 2 Cr s
76 0.801302 2 Cr pz 23 -0.720358 1 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.117282D-01 Symmetry=b1
MO Center= -3.1D-15, 1.8D-17, -6.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -1.968712 2 Cr px 24 1.910077 1 Cr px
98 -1.875217 2 Cr d 1 45 -1.870848 1 Cr d 1
21 1.830307 1 Cr px 74 -1.711428 2 Cr px
18 -0.385261 1 Cr px 71 0.336624 2 Cr px
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 2 1 4 3 10 9 8 7 5 6
overlap 0.966 0.966 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 12 11 13 16 17 14 15 18 19 20
overlap 0.782 0.782 0.957 0.937 0.937 0.937 0.937 0.957 0.964 0.964
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 26 27 25 23 24 30 31 28
overlap 0.960 0.969 0.742 0.742 0.968 0.742 0.742 0.926 0.926 0.926
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 32 33 34 35 36 37 38 39 41
overlap 0.926 0.952 0.989 0.878 0.992 0.992 0.876 0.967 0.967 0.993
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 45 46 47 48 49 50
overlap 0.993 0.991 0.973 0.973 0.799 0.799 0.797 0.797 0.781 0.785
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.998 0.993 0.993 0.998 0.942 0.942 0.989 0.989 0.942 0.942
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.827 0.989 0.989 0.827 0.997 0.997 0.999 0.999 0.999 0.904
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 73 72 74 75 76 77 78 79 80
overlap 0.904 0.904 0.904 0.994 0.997 0.997 0.993 0.999 0.999 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 85 84 90 91 89 88 86
overlap 0.851 0.851 0.990 0.846 0.846 0.796 0.796 0.888 0.888 0.796
alpha 91 92 93 94 95 96 97 98 99 100
beta 87 93 92 94 95 96 97 98 100 99
overlap 0.796 0.892 0.892 0.990 0.980 0.981 0.996 0.996 0.997 0.997
alpha 101 102 103 104 105 106
beta 101 102 103 104 105 106
overlap 0.997 0.997 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 1.3874 (Exact = 0.0000)
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
267.653585026926 0.000000000000 0.000000000000
0.000000000000 267.653585026926 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000026 4.346538 -4.346512 0.000000
2 2 0 0 -25.226636 -12.613317 -12.613319 0.000000
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -25.226636 -12.613317 -12.613319 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -22.052780 -72.863362 -72.863354 123.673935
Parallel integral file used 72 records with 0 large values
Line search:
step= 1.00 grad=-6.6D-06 hess= 3.8D-07 energy= -2088.388218 mode=restrict
new step= 4.00 predicted energy= -2088.388232
--------
Step 1
--------
Geometry "geometry" -> "cr2"
----------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 cr 24.0000 0.00000000 0.00000000 -0.84765773
2 cr 24.0000 0.00000000 0.00000000 0.84765773
Atomic Mass
-----------
cr 51.940500
Effective nuclear repulsion energy (a.u.) 179.7931433980
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
NWChem DFT Module
-----------------
Cr2 dimer - Antiferromagnetic solution
Caching 1-el integrals
itol2e modified to match energy
convergence criterion.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 106
number of shells: 38
Convergence on energy requested: 1.00D-09
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBEOP Method XC Functional
PerdewBurkeErnzerhof Exchange Functional 1.000
OP_PBE96 Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
cr 1.40 112 11.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Smearing applied: 0.10D-02 (hartree)
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-12
AO Gaussian exp screening on grid/accAOfunc: 21
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-10
Loading old vectors from job with title :
Cr2 dimer - Antiferromagnetic solution
Symmetry analysis of molecular orbitals - initial alpha
-------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 b2
6 b1 7 a1 8 a1 9 b2 10 b1
11 a1 12 a1 13 a1 14 b1 15 b2
16 b1 17 b2 18 a1 19 b1 20 b2
21 a1 22 a1 23 a1 24 a2 25 a1
26 a1 27 a2 28 b1 29 b2 30 b1
31 b2 32 a1 33 a1 34 a1
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 b2
6 b1 7 a1 8 a1 9 b1 10 b2
11 a1 12 a1 13 a1 14 b1 15 b2
16 b1 17 b2 18 a1 19 b1 20 b2
21 a1 22 a1 23 a1 24 a2 25 a1
26 a1 27 a2 28 b1 29 b2 30 b1
31 b2 32 a1 33 a1 34 a1
Time after variat. SCF: 29.6
sigma= .10D-02 eFermi= 0.00000 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
Time prior to 1st pass: 29.6
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 42 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.390D+05 #integrals = 3.021D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 13 Max. recs in file = 111204
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09185 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 13.47 13467009
Stack Space remaining (MW): 16.38 16382801
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2088.3882217697 -2.27D+03 3.65D-05 1.19D-05 32.4
3.63D-05 1.19D-05
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09124 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 2 -2088.3882285296 -6.76D-06 1.98D-05 6.06D-06 33.0
2.17D-05 6.32D-06
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09153 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 3 -2088.3882287325 -2.03D-07 2.26D-05 9.40D-06 33.5
1.44D-05 1.02D-05
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09156 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 4 -2088.3882173128 1.14D-05 1.38D-05 6.11D-05 34.0
1.57D-05 6.52D-05
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09154 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 5 -2088.3882314919 -1.42D-05 8.05D-06 7.82D-07 34.6
5.81D-06 3.52D-07
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09153 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 6 -2088.3882319004 -4.08D-07 9.74D-06 8.32D-08 35.1
9.79D-06 8.49D-08
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09154 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 7 -2088.3882321313 -2.31D-07 5.27D-06 7.04D-09 35.6
5.21D-06 6.02D-09
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09153 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 8 -2088.3882321659 -3.46D-08 9.04D-07 7.43D-10 36.2
9.70D-07 8.58D-10
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09153 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 9 -2088.3882321668 -9.74D-10 3.84D-07 4.48D-11 36.7
2.76D-07 3.74D-11
Total DFT energy = -2088.388232166835
One electron energy = -3233.637827801560
Coulomb energy = 1062.317981141325
Exchange-Corr. energy = -96.861528904566
Nuclear repulsion energy = 179.793143397966
Numeric. integr. density = 48.000000189508
Total iterative time = 7.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.699975D+00 Symmetry=b1
MO Center= -2.9D-18, -1.2D-32, -7.9D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.774051 1 Cr px 12 0.356280 1 Cr px
15 -0.319872 1 Cr px
Vector 15 Occ=1.000000D+00 E=-1.699975D+00 Symmetry=b2
MO Center= -1.1D-32, -2.8D-18, -7.9D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.774051 1 Cr py 13 0.356280 1 Cr py
16 -0.319872 1 Cr py
Vector 16 Occ=1.000000D+00 E=-1.612987D+00 Symmetry=b2
MO Center= 6.0D-33, -7.3D-19, 7.9D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.775458 2 Cr py 66 -0.355408 2 Cr py
69 0.319134 2 Cr py 19 -0.151175 1 Cr py
Vector 17 Occ=1.000000D+00 E=-1.612987D+00 Symmetry=b1
MO Center= -7.5D-19, 5.6D-33, 7.9D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.775458 2 Cr px 65 -0.355408 2 Cr px
68 0.319134 2 Cr px 18 -0.151175 1 Cr px
Vector 18 Occ=1.000000D+00 E=-1.584621D+00 Symmetry=a1
MO Center= -2.2D-16, -2.4D-16, 2.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.649018 2 Cr pz 20 0.500643 1 Cr pz
67 -0.296939 2 Cr pz 70 0.268378 2 Cr pz
14 -0.229059 1 Cr pz 17 0.208778 1 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.110935D-01 Symmetry=b2
MO Center= -2.6D-32, 2.3D-16, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -0.319100 1 Cr d -1 28 -0.307676 1 Cr d -1
38 -0.286091 1 Cr d -1 86 0.232954 2 Cr d -1
81 0.222278 2 Cr d -1 91 0.209625 2 Cr d -1
Vector 20 Occ=1.000000D+00 E=-2.110935D-01 Symmetry=b1
MO Center= 2.3D-16, -2.2D-32, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.319100 1 Cr d 1 30 -0.307676 1 Cr d 1
40 -0.286091 1 Cr d 1 88 0.232954 2 Cr d 1
83 0.222278 2 Cr d 1 93 0.209625 2 Cr d 1
Vector 21 Occ=1.000000D+00 E=-2.039235D-01 Symmetry=a1
MO Center= -3.4D-16, -4.1D-16, -2.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.321928 1 Cr d 0 29 -0.305343 1 Cr d 0
39 -0.263011 1 Cr d 0 87 -0.236594 2 Cr d 0
82 -0.220388 2 Cr d 0 7 0.192836 1 Cr s
92 -0.185494 2 Cr d 0
Vector 22 Occ=1.000000D+00 E=-1.566941D-01 Symmetry=a1
MO Center= 1.5D-16, 8.1D-17, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.437916 1 Cr s 8 -0.386791 1 Cr s
6 0.280990 1 Cr s 59 0.237095 2 Cr s
5 0.212921 1 Cr s 60 -0.197825 2 Cr s
58 0.176617 2 Cr s 61 -0.173726 2 Cr s
Vector 23 Occ=1.000000D+00 E=-1.540289D-01 Symmetry=a1
MO Center= -1.2D-15, -2.9D-15, -6.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.379642 1 Cr d 2 31 -0.373022 1 Cr d 2
41 -0.345584 1 Cr d 2 46 -0.160988 1 Cr d 2
Vector 24 Occ=1.000000D+00 E=-1.540288D-01 Symmetry=a2
MO Center= -1.6D-15, -2.9D-16, -6.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.379642 1 Cr d -2 27 0.373022 1 Cr d -2
37 0.345584 1 Cr d -2 42 0.160988 1 Cr d -2
Vector 25 Occ=0.000000D+00 E=-8.018264D-02 Symmetry=a1
MO Center= 7.0D-16, 7.2D-16, 2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.422957 2 Cr s 8 1.292383 1 Cr s
7 0.587651 1 Cr s 60 -0.574854 2 Cr s
59 0.209967 2 Cr s 79 0.164894 2 Cr pz
Vector 26 Occ=0.000000D+00 E=-5.585570D-02 Symmetry=a1
MO Center= 2.0D-15, 4.2D-15, 6.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.377287 2 Cr d 2 84 0.370836 2 Cr d 2
94 0.350933 2 Cr d 2 99 0.248736 2 Cr d 2
36 -0.178591 1 Cr d 2 31 -0.175879 1 Cr d 2
Vector 27 Occ=0.000000D+00 E=-5.585562D-02 Symmetry=a2
MO Center= -5.4D-15, -3.7D-16, 6.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.377287 2 Cr d -2 80 -0.370836 2 Cr d -2
90 -0.350933 2 Cr d -2 95 -0.248736 2 Cr d -2
32 0.178591 1 Cr d -2 27 0.175879 1 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.926603D-02 Symmetry=b2
MO Center= -3.2D-15, 1.8D-15, -7.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.602988 1 Cr py 19 -0.182571 1 Cr py
22 0.174179 1 Cr py 78 0.171370 2 Cr py
33 -0.155665 1 Cr d -1 28 -0.154106 1 Cr d -1
Vector 29 Occ=0.000000D+00 E=-4.926603D-02 Symmetry=b1
MO Center= -2.3D-15, -2.4D-15, -7.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.602988 1 Cr px 18 -0.182571 1 Cr px
21 0.174179 1 Cr px 77 0.171370 2 Cr px
35 0.155665 1 Cr d 1 30 0.154106 1 Cr d 1
Vector 30 Occ=0.000000D+00 E=-3.279115D-02 Symmetry=b2
MO Center= 1.0D-14, -3.1D-15, 9.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.550835 2 Cr py 86 -0.258996 2 Cr d -1
81 -0.256469 2 Cr d -1 91 -0.249453 2 Cr d -1
28 -0.170554 1 Cr d -1 33 -0.168096 1 Cr d -1
38 -0.164695 1 Cr d -1 96 -0.163261 2 Cr d -1
Vector 31 Occ=0.000000D+00 E=-3.279115D-02 Symmetry=b1
MO Center= 1.3D-15, 2.1D-15, 9.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.550835 2 Cr px 88 -0.258996 2 Cr d 1
83 -0.256469 2 Cr d 1 93 -0.249453 2 Cr d 1
30 -0.170554 1 Cr d 1 35 -0.168096 1 Cr d 1
40 -0.164695 1 Cr d 1 98 -0.163261 2 Cr d 1
Vector 32 Occ=0.000000D+00 E=-9.354600D-03 Symmetry=a1
MO Center= -4.8D-17, -4.4D-16, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.752621 1 Cr s 61 -0.693975 2 Cr s
60 -0.352170 2 Cr s 26 0.331014 1 Cr pz
92 -0.309517 2 Cr d 0 87 -0.307987 2 Cr d 0
82 -0.306407 2 Cr d 0 97 -0.306074 2 Cr d 0
44 0.287954 1 Cr d 0 39 0.248857 1 Cr d 0
Vector 33 Occ=0.000000D+00 E= 3.154492D-02 Symmetry=a1
MO Center= -1.6D-15, -1.5D-15, -1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.014749 2 Cr pz 26 -0.844259 1 Cr pz
8 0.532023 1 Cr s 6 0.170270 1 Cr s
Vector 34 Occ=0.000000D+00 E= 6.652055D-02 Symmetry=a1
MO Center= -2.3D-29, -2.3D-29, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -9.348399 1 Cr s 61 8.665447 2 Cr s
26 -4.231178 1 Cr pz 79 -3.626417 2 Cr pz
60 2.799887 2 Cr s 7 -1.792918 1 Cr s
23 -0.605189 1 Cr pz 76 -0.573924 2 Cr pz
44 -0.549363 1 Cr d 0 97 0.329503 2 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.552732D-02 Symmetry=b2
MO Center= -3.5D-16, -1.7D-15, -4.0D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.148205 2 Cr py 25 -2.135444 1 Cr py
96 -0.541704 2 Cr d -1 43 -0.479625 1 Cr d -1
86 -0.193759 2 Cr d -1 81 -0.187482 2 Cr d -1
33 -0.180989 1 Cr d -1 28 -0.175788 1 Cr d -1
Vector 36 Occ=0.000000D+00 E= 7.552732D-02 Symmetry=b1
MO Center= -1.4D-15, 6.3D-17, -4.0D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.148205 2 Cr px 24 -2.135444 1 Cr px
98 0.541704 2 Cr d 1 45 0.479625 1 Cr d 1
88 0.193759 2 Cr d 1 83 0.187482 2 Cr d 1
35 0.180989 1 Cr d 1 30 0.175788 1 Cr d 1
Vector 37 Occ=0.000000D+00 E= 8.281949D-02 Symmetry=a1
MO Center= -2.5D-30, -3.1D-30, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -3.872939 2 Cr s 7 2.859418 1 Cr s
79 2.318673 2 Cr pz 60 1.418570 2 Cr s
8 1.025303 1 Cr s 97 -0.637266 2 Cr d 0
44 -0.339113 1 Cr d 0 59 -0.273328 2 Cr s
6 -0.246697 1 Cr s 76 0.160453 2 Cr pz
Vector 38 Occ=0.000000D+00 E= 1.682665D-01 Symmetry=a1
MO Center= -3.6D-16, -2.1D-15, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.710402 1 Cr d 2 99 -0.427670 2 Cr d 2
94 0.180759 2 Cr d 2 41 0.167837 1 Cr d 2
84 0.152839 2 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.682665D-01 Symmetry=a2
MO Center= -9.5D-16, -4.9D-16, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.710402 1 Cr d -2 95 0.427670 2 Cr d -2
90 -0.180759 2 Cr d -2 37 -0.167837 1 Cr d -2
80 -0.152839 2 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.194715D-01 Symmetry=b1
MO Center= 1.2D-15, -1.4D-16, -2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -0.929801 1 Cr d 1 98 0.653823 2 Cr d 1
77 -0.534703 2 Cr px 21 0.176125 1 Cr px
93 -0.164998 2 Cr d 1
Vector 41 Occ=0.000000D+00 E= 2.194715D-01 Symmetry=b2
MO Center= -7.8D-17, 1.6D-15, -2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.929801 1 Cr d -1 96 0.653823 2 Cr d -1
78 0.534703 2 Cr py 22 -0.176125 1 Cr py
91 -0.164998 2 Cr d -1
Vector 42 Occ=0.000000D+00 E= 2.325684D-01 Symmetry=a1
MO Center= 2.2D-15, 1.7D-15, -2.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.217327 2 Cr s 60 1.103258 2 Cr s
8 1.052075 1 Cr s 44 -1.044320 1 Cr d 0
97 0.784381 2 Cr d 0 7 -0.779386 1 Cr s
79 0.678104 2 Cr pz 76 -0.561225 2 Cr pz
23 -0.538224 1 Cr pz 26 0.271927 1 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.483118D-01 Symmetry=a1
MO Center= 2.2D-15, 1.1D-15, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.251407 2 Cr d 2 46 -1.120449 1 Cr d 2
94 -0.181221 2 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.483119D-01 Symmetry=a2
MO Center= 3.6D-16, 7.3D-15, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.251407 2 Cr d -2 42 -1.120449 1 Cr d -2
90 -0.181221 2 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.787399D-01 Symmetry=b1
MO Center= -3.4D-15, -6.0D-15, -5.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -3.913433 1 Cr px 77 3.531396 2 Cr px
45 2.139872 1 Cr d 1 98 1.947658 2 Cr d 1
21 0.408285 1 Cr px 74 0.248022 2 Cr px
18 -0.209895 1 Cr px 93 -0.178969 2 Cr d 1
Vector 46 Occ=0.000000D+00 E= 2.787399D-01 Symmetry=b2
MO Center= 7.2D-16, -3.6D-15, -5.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.913433 1 Cr py 78 -3.531396 2 Cr py
43 2.139872 1 Cr d -1 96 1.947658 2 Cr d -1
22 -0.408285 1 Cr py 75 -0.248022 2 Cr py
19 0.209895 1 Cr py 91 -0.178969 2 Cr d -1
Vector 47 Occ=0.000000D+00 E= 3.038834D-01 Symmetry=b1
MO Center= 2.0D-16, -4.9D-16, 5.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.831874 2 Cr px 98 1.158745 2 Cr d 1
21 -1.056936 1 Cr px 74 -0.925162 2 Cr px
24 -0.775189 1 Cr px 45 0.380269 1 Cr d 1
71 0.324766 2 Cr px 18 0.280262 1 Cr px
Vector 48 Occ=0.000000D+00 E= 3.038834D-01 Symmetry=b2
MO Center= 1.4D-16, 3.1D-15, 5.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.831874 2 Cr py 96 1.158745 2 Cr d -1
22 1.056936 1 Cr py 75 0.925162 2 Cr py
25 0.775189 1 Cr py 43 0.380269 1 Cr d -1
72 -0.324766 2 Cr py 19 -0.280262 1 Cr py
Vector 49 Occ=0.000000D+00 E= 3.046777D-01 Symmetry=a1
MO Center= 4.3D-16, -2.4D-16, -6.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.876689 2 Cr s 26 -5.741122 1 Cr pz
8 -5.176833 1 Cr s 44 -2.497340 1 Cr d 0
61 2.481030 2 Cr s 97 -1.568112 2 Cr d 0
76 -1.076484 2 Cr pz 79 0.725668 2 Cr pz
7 -0.422186 1 Cr s 6 0.303989 1 Cr s
Vector 50 Occ=0.000000D+00 E= 3.217114D-01 Symmetry=a1
MO Center= -2.3D-29, -5.6D-30, 7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -11.311002 2 Cr s 7 10.557802 1 Cr s
8 10.457390 1 Cr s 60 -8.811415 2 Cr s
79 8.345856 2 Cr pz 26 6.179618 1 Cr pz
97 -2.205422 2 Cr d 0 23 1.686301 1 Cr pz
76 1.227905 2 Cr pz 44 0.844736 1 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.749186D-01 Symmetry=a1
MO Center= -2.0D-16, 2.7D-16, 4.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.740607 2 Cr s 7 -1.605773 1 Cr s
97 1.376975 2 Cr d 0 44 1.356185 1 Cr d 0
79 -1.056309 2 Cr pz 26 1.049389 1 Cr pz
61 1.008435 2 Cr s 8 0.942181 1 Cr s
23 0.804476 1 Cr pz 76 -0.724332 2 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.126078D-01 Symmetry=b1
MO Center= -8.6D-16, -5.8D-17, 6.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.981901 1 Cr px 77 -1.924099 2 Cr px
45 -1.880057 1 Cr d 1 98 -1.875758 2 Cr d 1
74 -1.836506 2 Cr px 21 1.719261 1 Cr px
71 0.385180 2 Cr px 18 -0.337142 1 Cr px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.699975D+00 Symmetry=b2
MO Center= 1.7D-32, -2.8D-18, 7.9D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.774051 2 Cr py 66 -0.356280 2 Cr py
69 0.319872 2 Cr py
Vector 15 Occ=1.000000D+00 E=-1.699975D+00 Symmetry=b1
MO Center= -2.9D-18, 1.9D-32, 7.9D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.774051 2 Cr px 65 -0.356280 2 Cr px
68 0.319872 2 Cr px
Vector 16 Occ=1.000000D+00 E=-1.612987D+00 Symmetry=b1
MO Center= -7.5D-19, 4.9D-34, -7.9D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.775458 1 Cr px 12 0.355408 1 Cr px
15 -0.319134 1 Cr px 71 0.151174 2 Cr px
Vector 17 Occ=1.000000D+00 E=-1.612987D+00 Symmetry=b2
MO Center= 5.0D-33, -7.3D-19, -7.9D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.775458 1 Cr py 13 0.355408 1 Cr py
16 -0.319134 1 Cr py 72 0.151174 2 Cr py
Vector 18 Occ=1.000000D+00 E=-1.584620D+00 Symmetry=a1
MO Center= -2.4D-16, -2.2D-16, -2.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.649018 1 Cr pz 73 0.500642 2 Cr pz
14 -0.296939 1 Cr pz 17 0.268378 1 Cr pz
67 -0.229059 2 Cr pz 70 0.208778 2 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.110936D-01 Symmetry=b2
MO Center= -3.5D-32, 2.3D-16, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.319101 2 Cr d -1 81 0.307676 2 Cr d -1
91 0.286091 2 Cr d -1 33 -0.232954 1 Cr d -1
28 -0.222277 1 Cr d -1 38 -0.209625 1 Cr d -1
Vector 20 Occ=1.000000D+00 E=-2.110936D-01 Symmetry=b1
MO Center= 2.3D-16, -3.3D-32, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.319101 2 Cr d 1 83 -0.307676 2 Cr d 1
93 -0.286091 2 Cr d 1 35 0.232954 1 Cr d 1
30 0.222277 1 Cr d 1 40 0.209625 1 Cr d 1
Vector 21 Occ=1.000000D+00 E=-2.039236D-01 Symmetry=a1
MO Center= -3.9D-16, -3.7D-16, 2.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.321928 2 Cr d 0 82 0.305343 2 Cr d 0
92 0.263011 2 Cr d 0 34 0.236593 1 Cr d 0
29 0.220388 1 Cr d 0 60 -0.192835 2 Cr s
39 0.185494 1 Cr d 0
Vector 22 Occ=1.000000D+00 E=-1.566942D-01 Symmetry=a1
MO Center= 1.5D-16, 1.4D-16, 3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.437919 2 Cr s 61 0.386793 2 Cr s
59 -0.280991 2 Cr s 6 -0.237094 1 Cr s
58 -0.212922 2 Cr s 7 0.197823 1 Cr s
5 -0.176616 1 Cr s 8 0.173723 1 Cr s
Vector 23 Occ=1.000000D+00 E=-1.540291D-01 Symmetry=a1
MO Center= -1.2D-17, -6.3D-16, 6.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -0.379643 2 Cr d 2 84 -0.373022 2 Cr d 2
94 -0.345584 2 Cr d 2 99 -0.160988 2 Cr d 2
Vector 24 Occ=1.000000D+00 E=-1.540290D-01 Symmetry=a2
MO Center= -5.5D-16, 5.0D-16, 6.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.379643 2 Cr d -2 80 0.373022 2 Cr d -2
90 0.345584 2 Cr d -2 95 0.160988 2 Cr d -2
Vector 25 Occ=0.000000D+00 E=-8.018257D-02 Symmetry=a1
MO Center= 7.0D-16, 7.8D-16, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.422959 1 Cr s 61 1.292382 2 Cr s
60 0.587651 2 Cr s 7 -0.574854 1 Cr s
6 0.209968 1 Cr s 26 -0.164896 1 Cr pz
Vector 26 Occ=0.000000D+00 E=-5.585552D-02 Symmetry=a1
MO Center= 3.5D-15, -1.1D-15, -6.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.377287 1 Cr d 2 31 0.370837 1 Cr d 2
41 0.350934 1 Cr d 2 46 0.248736 1 Cr d 2
89 -0.178590 2 Cr d 2 84 -0.175878 2 Cr d 2
Vector 27 Occ=0.000000D+00 E=-5.585543D-02 Symmetry=a2
MO Center= -2.2D-15, 4.3D-15, -6.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -0.377287 1 Cr d -2 27 -0.370837 1 Cr d -2
37 -0.350934 1 Cr d -2 42 -0.248736 1 Cr d -2
85 0.178590 2 Cr d -2 80 0.175878 2 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.926622D-02 Symmetry=b1
MO Center= 5.1D-15, -7.9D-15, 7.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.602990 2 Cr px 71 0.182572 2 Cr px
74 -0.174179 2 Cr px 24 -0.171367 1 Cr px
88 0.155665 2 Cr d 1 83 0.154105 2 Cr d 1
Vector 29 Occ=0.000000D+00 E=-4.926622D-02 Symmetry=b2
MO Center= -8.2D-16, -2.9D-15, 7.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.602990 2 Cr py 72 0.182572 2 Cr py
75 -0.174179 2 Cr py 25 -0.171367 1 Cr py
86 -0.155665 2 Cr d -1 81 -0.154105 2 Cr d -1
Vector 30 Occ=0.000000D+00 E=-3.279093D-02 Symmetry=b2
MO Center= 3.0D-15, 4.3D-15, -9.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.550835 1 Cr py 33 -0.258996 1 Cr d -1
28 -0.256469 1 Cr d -1 38 -0.249453 1 Cr d -1
81 -0.170553 2 Cr d -1 86 -0.168095 2 Cr d -1
91 -0.164695 2 Cr d -1 43 -0.163261 1 Cr d -1
Vector 31 Occ=0.000000D+00 E=-3.279093D-02 Symmetry=b1
MO Center= -7.9D-15, 3.1D-15, -9.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.550835 1 Cr px 35 0.258996 1 Cr d 1
30 0.256469 1 Cr d 1 40 0.249453 1 Cr d 1
83 0.170553 2 Cr d 1 88 0.168095 2 Cr d 1
93 0.164695 2 Cr d 1 45 0.163261 1 Cr d 1
Vector 32 Occ=0.000000D+00 E=-9.354514D-03 Symmetry=a1
MO Center= -3.2D-17, -1.5D-16, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.752624 2 Cr s 8 0.693977 1 Cr s
7 0.352171 1 Cr s 79 0.331014 2 Cr pz
39 0.309517 1 Cr d 0 34 0.307988 1 Cr d 0
29 0.306408 1 Cr d 0 44 0.306074 1 Cr d 0
97 -0.287954 2 Cr d 0 92 -0.248857 2 Cr d 0
Vector 33 Occ=0.000000D+00 E= 3.154490D-02 Symmetry=a1
MO Center= -1.5D-15, -1.5D-15, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.014747 1 Cr pz 79 0.844260 2 Cr pz
61 0.532019 2 Cr s 59 0.170271 2 Cr s
Vector 34 Occ=0.000000D+00 E= 6.652048D-02 Symmetry=a1
MO Center= 3.1D-15, 3.2D-15, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -9.348388 2 Cr s 8 8.665415 1 Cr s
79 4.231176 2 Cr pz 26 3.626399 1 Cr pz
7 2.799896 1 Cr s 60 -1.792896 2 Cr s
76 0.605188 2 Cr pz 23 0.573922 1 Cr pz
97 -0.549364 2 Cr d 0 44 0.329499 1 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.552732D-02 Symmetry=b2
MO Center= 5.9D-17, -6.0D-15, 4.0D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -2.148205 1 Cr py 78 2.135444 2 Cr py
43 -0.541705 1 Cr d -1 96 -0.479624 2 Cr d -1
33 -0.193759 1 Cr d -1 28 -0.187482 1 Cr d -1
86 -0.180989 2 Cr d -1 81 -0.175788 2 Cr d -1
Vector 36 Occ=0.000000D+00 E= 7.552732D-02 Symmetry=b1
MO Center= -6.8D-15, -5.2D-16, 4.0D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.148205 1 Cr px 77 -2.135444 2 Cr px
45 -0.541705 1 Cr d 1 98 -0.479624 2 Cr d 1
35 -0.193759 1 Cr d 1 30 -0.187482 1 Cr d 1
88 -0.180989 2 Cr d 1 83 -0.175788 2 Cr d 1
Vector 37 Occ=0.000000D+00 E= 8.281956D-02 Symmetry=a1
MO Center= -6.1D-30, -5.9D-30, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.873015 1 Cr s 60 -2.859438 2 Cr s
26 2.318707 1 Cr pz 7 -1.418543 1 Cr s
61 -1.025385 2 Cr s 44 0.637269 1 Cr d 0
97 0.339107 2 Cr d 0 6 0.273328 1 Cr s
59 0.246696 2 Cr s 23 0.160458 1 Cr pz
Vector 38 Occ=0.000000D+00 E= 1.682664D-01 Symmetry=a1
MO Center= 6.8D-16, 2.0D-15, 2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.710405 2 Cr d 2 46 0.427667 1 Cr d 2
41 -0.180759 1 Cr d 2 94 -0.167837 2 Cr d 2
31 -0.152839 1 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.682664D-01 Symmetry=a2
MO Center= -1.1D-15, -1.0D-15, 2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.710405 2 Cr d -2 42 0.427667 1 Cr d -2
37 -0.180759 1 Cr d -2 90 -0.167837 2 Cr d -2
27 -0.152839 1 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.194715D-01 Symmetry=b1
MO Center= 1.4D-15, 6.3D-17, 2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -0.929806 2 Cr d 1 45 0.653818 1 Cr d 1
24 0.534714 1 Cr px 74 -0.176127 2 Cr px
40 -0.164998 1 Cr d 1
Vector 41 Occ=0.000000D+00 E= 2.194715D-01 Symmetry=b2
MO Center= -3.2D-16, 1.4D-15, 2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.929806 2 Cr d -1 43 0.653818 1 Cr d -1
25 -0.534714 1 Cr py 75 0.176127 2 Cr py
38 -0.164998 1 Cr d -1
Vector 42 Occ=0.000000D+00 E= 2.325684D-01 Symmetry=a1
MO Center= 1.9D-15, 2.1D-15, 2.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.217327 1 Cr s 7 -1.103267 1 Cr s
61 -1.052069 2 Cr s 97 1.044325 2 Cr d 0
44 -0.784377 1 Cr d 0 60 0.779382 2 Cr s
26 0.678109 1 Cr pz 23 -0.561225 1 Cr pz
76 -0.538224 2 Cr pz 79 0.271917 2 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.483119D-01 Symmetry=a1
MO Center= 1.4D-15, 4.3D-15, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.251408 1 Cr d 2 99 1.120447 2 Cr d 2
41 0.181221 1 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.483119D-01 Symmetry=a2
MO Center= 1.9D-15, 1.8D-15, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.251408 1 Cr d -2 95 -1.120447 2 Cr d -2
37 -0.181221 1 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.787397D-01 Symmetry=b1
MO Center= -2.4D-15, -1.4D-15, 5.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.913427 2 Cr px 24 -3.531381 1 Cr px
98 2.139867 2 Cr d 1 45 1.947651 1 Cr d 1
74 -0.408294 2 Cr px 21 -0.248029 1 Cr px
71 0.209897 2 Cr px 40 -0.178969 1 Cr d 1
Vector 46 Occ=0.000000D+00 E= 2.787397D-01 Symmetry=b2
MO Center= -1.3D-15, -3.3D-15, 5.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.913427 2 Cr py 25 3.531381 1 Cr py
96 2.139867 2 Cr d -1 43 1.947651 1 Cr d -1
75 0.408294 2 Cr py 22 0.248029 1 Cr py
72 -0.209897 2 Cr py 38 -0.178969 1 Cr d -1
Vector 47 Occ=0.000000D+00 E= 3.038835D-01 Symmetry=b1
MO Center= 6.8D-16, 8.6D-16, -5.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.831900 1 Cr px 45 1.158761 1 Cr d 1
74 1.056934 2 Cr px 21 0.925159 1 Cr px
77 0.775219 2 Cr px 98 0.380285 2 Cr d 1
18 -0.324766 1 Cr px 71 -0.280261 2 Cr px
Vector 48 Occ=0.000000D+00 E= 3.038835D-01 Symmetry=b2
MO Center= 1.1D-15, -2.8D-15, -5.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.831900 1 Cr py 43 1.158761 1 Cr d -1
75 -1.056934 2 Cr py 22 -0.925159 1 Cr py
78 -0.775219 2 Cr py 96 0.380285 2 Cr d -1
19 0.324766 1 Cr py 72 0.280261 2 Cr py
Vector 49 Occ=0.000000D+00 E= 3.046775D-01 Symmetry=a1
MO Center= -2.7D-16, 4.8D-16, 6.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.876798 1 Cr s 79 5.741202 2 Cr pz
61 -5.176973 2 Cr s 97 -2.497349 2 Cr d 0
8 2.481180 1 Cr s 44 -1.568085 1 Cr d 0
23 1.076499 1 Cr pz 26 -0.725559 1 Cr pz
60 -0.422319 2 Cr s 59 0.303994 2 Cr s
Vector 50 Occ=0.000000D+00 E= 3.217116D-01 Symmetry=a1
MO Center= -2.3D-29, -5.1D-30, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.310968 1 Cr s 60 -10.557798 2 Cr s
61 -10.457322 2 Cr s 7 8.811340 1 Cr s
26 8.345865 1 Cr pz 79 6.179543 2 Cr pz
44 2.205444 1 Cr d 0 76 1.686304 2 Cr pz
23 1.227892 1 Cr pz 97 -0.844703 2 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.749186D-01 Symmetry=a1
MO Center= -3.3D-16, -4.5D-16, -4.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.740624 1 Cr s 60 1.605756 2 Cr s
44 -1.376973 1 Cr d 0 97 -1.356187 2 Cr d 0
26 -1.056297 1 Cr pz 79 1.049401 2 Cr pz
8 -1.008419 1 Cr s 61 -0.942197 2 Cr s
76 0.804479 2 Cr pz 23 -0.724329 1 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.126078D-01 Symmetry=b1
MO Center= -4.4D-16, -2.1D-16, -6.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.981901 2 Cr px 24 -1.924098 1 Cr px
98 1.880056 2 Cr d 1 45 1.875758 1 Cr d 1
21 -1.836506 1 Cr px 74 1.719260 2 Cr px
18 0.385180 1 Cr px 71 -0.337141 2 Cr px
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 2 1 4 3 10 9 8 7 5 6
overlap 0.962 0.962 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 12 11 13 16 17 14 15 18 19 20
overlap 0.774 0.774 0.960 0.934 0.934 0.934 0.934 0.960 0.966 0.966
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 26 27 25 23 24 30 31 29
overlap 0.961 0.969 0.736 0.736 0.969 0.736 0.736 0.921 0.921 0.921
alpha 31 32 33 34 35 36 37 38 39 40
beta 28 32 33 34 35 36 37 38 39 40
overlap 0.921 0.954 0.989 0.879 0.992 0.992 0.877 0.968 0.968 0.993
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.993 0.991 0.973 0.973 0.803 0.803 0.801 0.801 0.785 0.789
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.998 0.993 0.993 0.998 0.943 0.943 0.989 0.989 0.943 0.943
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 71
overlap 0.845 0.989 0.989 0.845 0.997 0.997 0.999 0.999 0.999 0.907
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.907 0.907 0.907 0.994 0.997 0.997 0.994 0.999 0.999 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 90 91 89 88 86
overlap 0.857 0.857 0.991 0.853 0.853 0.793 0.793 0.894 0.894 0.793
alpha 91 92 93 94 95 96 97 98 99 100
beta 87 92 93 94 95 96 97 98 100 99
overlap 0.793 0.898 0.898 0.990 0.985 0.985 0.996 0.996 0.997 0.997
alpha 101 102 103 104 105 106
beta 101 102 103 104 105 106
overlap 0.997 0.997 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 1.3626 (Exact = 0.0000)
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
266.547642864337 0.000000000000 0.000000000000
0.000000000000 266.547642864337 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000046 4.293991 -4.294037 0.000000
2 2 0 0 -25.224640 -12.612322 -12.612318 0.000000
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -25.224640 -12.612322 -12.612318 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -22.076532 -72.619717 -72.619731 123.162916
Parallel integral file used 71 records with 0 large values
NWChem DFT Gradient Module
--------------------------
Cr2 dimer - Antiferromagnetic solution
charge = 0.00
wavefunction = open shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 cr 0.000000 0.000000 -1.601841 0.000000 0.000000 -0.001589
2 cr 0.000000 0.000000 1.601841 0.000000 0.000000 0.001589
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 7.23 |
----------------------------------------
| WALL | 0.01 | 7.28 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -2088.38823217 -2.0D-05 0.00159 0.00159 0.00256 0.00443 47.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.69532 0.00159
NWChem DFT Module
-----------------
Cr2 dimer - Antiferromagnetic solution
Caching 1-el integrals
itol2e modified to match energy
convergence criterion.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 106
number of shells: 38
Convergence on energy requested: 1.00D-09
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBEOP Method XC Functional
PerdewBurkeErnzerhof Exchange Functional 1.000
OP_PBE96 Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
cr 1.40 112 11.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Smearing applied: 0.10D-02 (hartree)
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-12
AO Gaussian exp screening on grid/accAOfunc: 21
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-10
Loading old vectors from job with title :
Cr2 dimer - Antiferromagnetic solution
Symmetry analysis of molecular orbitals - initial alpha
-------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 b2
6 b1 7 a1 8 a1 9 b2 10 b1
11 a1 12 a1 13 a1 14 b1 15 b2
16 b2 17 b1 18 a1 19 b2 20 b1
21 a1 22 a1 23 a1 24 a2 25 a1
26 a1 27 a2 28 b2 29 b1 30 b2
31 b1 32 a1 33 a1 34 a1
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 b2
6 b1 7 a1 8 a1 9 b1 10 b2
11 a1 12 a1 13 a1 14 b2 15 b1
16 b1 17 b2 18 a1 19 b2 20 b1
21 a1 22 a1 23 a1 24 a2 25 a1
26 a1 27 a2 28 b1 29 b2 30 b2
31 b1 32 a1 33 a1 34 a1
Time after variat. SCF: 44.9
sigma= .10D-02 eFermi= 0.00000 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
Time prior to 1st pass: 44.9
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 42 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.390D+05 #integrals = 3.024D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 13 Max. recs in file = 111204
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09245 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 13.47 13467009
Stack Space remaining (MW): 16.38 16382801
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2088.3882156532 -2.27D+03 5.51D-05 2.78D-05 47.8
5.55D-05 2.78D-05
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09152 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 2 -2088.3882313043 -1.57D-05 3.34D-05 1.48D-05 48.3
3.00D-05 1.41D-05
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09194 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 3 -2088.3882315132 -2.09D-07 2.41D-05 2.49D-05 48.9
3.68D-05 2.30D-05
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09200 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 4 -2088.3881968334 3.47D-05 2.63D-05 1.90D-04 49.4
2.31D-05 1.80D-04
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09198 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 5 -2088.3882382706 -4.14D-05 9.15D-06 6.30D-07 49.9
1.21D-05 1.51D-06
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09196 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 6 -2088.3882391753 -9.05D-07 1.52D-05 1.98D-07 50.4
1.51D-05 1.95D-07
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09197 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 7 -2088.3882397318 -5.56D-07 8.26D-06 1.42D-08 51.0
8.36D-06 1.71D-08
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09195 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 8 -2088.3882398182 -8.64D-08 1.53D-06 2.02D-09 51.5
1.43D-06 1.79D-09
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09195 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 9 -2088.3882398207 -2.44D-09 4.57D-07 7.99D-11 52.0
6.15D-07 9.97D-11
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09195 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 10 -2088.3882398207 -8.41D-11 1.25D-07 1.90D-10 52.5
2.86D-08 1.69D-10
Total DFT energy = -2088.388239820739
One electron energy = -3234.736841363273
Coulomb energy = 1062.851244065027
Exchange-Corr. energy = -96.861637181748
Nuclear repulsion energy = 180.358994659255
Numeric. integr. density = 48.000000203543
Total iterative time = 7.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.700226D+00 Symmetry=b2
MO Center= 6.8D-33, -2.9D-18, -7.8D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.773047 1 Cr py 13 0.355807 1 Cr py
16 -0.319434 1 Cr py
Vector 15 Occ=1.000000D+00 E=-1.700226D+00 Symmetry=b1
MO Center= -3.0D-18, 3.9D-33, -7.8D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.773047 1 Cr px 12 0.355807 1 Cr px
15 -0.319434 1 Cr px
Vector 16 Occ=1.000000D+00 E=-1.614112D+00 Symmetry=b2
MO Center= 4.7D-33, -7.4D-19, 7.8D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.774615 2 Cr py 66 -0.355033 2 Cr py
69 0.318807 2 Cr py 19 -0.156141 1 Cr py
Vector 17 Occ=1.000000D+00 E=-1.614112D+00 Symmetry=b1
MO Center= -7.6D-19, -2.4D-33, 7.8D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.774615 2 Cr px 65 -0.355033 2 Cr px
68 0.318807 2 Cr px 18 -0.156141 1 Cr px
Vector 18 Occ=1.000000D+00 E=-1.584015D+00 Symmetry=a1
MO Center= -2.0D-16, -2.6D-16, 2.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -0.646964 2 Cr pz 20 -0.504194 1 Cr pz
67 0.295980 2 Cr pz 70 -0.267582 2 Cr pz
14 0.230659 1 Cr pz 17 -0.210250 1 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.123221D-01 Symmetry=b2
MO Center= -3.1D-32, 2.3D-16, -2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -0.318389 1 Cr d -1 28 -0.306824 1 Cr d -1
38 -0.284993 1 Cr d -1 86 0.234459 2 Cr d -1
81 0.223617 2 Cr d -1 91 0.210435 2 Cr d -1
Vector 20 Occ=1.000000D+00 E=-2.123221D-01 Symmetry=b1
MO Center= 2.3D-16, -2.7D-32, -2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.318389 1 Cr d 1 30 -0.306824 1 Cr d 1
40 -0.284993 1 Cr d 1 88 0.234459 2 Cr d 1
83 0.223617 2 Cr d 1 93 0.210435 2 Cr d 1
Vector 21 Occ=1.000000D+00 E=-2.050681D-01 Symmetry=a1
MO Center= -2.5D-16, -3.4D-16, -2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.320869 1 Cr d 0 29 -0.304126 1 Cr d 0
39 -0.261364 1 Cr d 0 87 -0.237855 2 Cr d 0
82 -0.221479 2 Cr d 0 7 0.194546 1 Cr s
92 -0.185927 2 Cr d 0
Vector 22 Occ=1.000000D+00 E=-1.565064D-01 Symmetry=a1
MO Center= 1.4D-16, 1.6D-16, -3.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.434771 1 Cr s 8 -0.385876 1 Cr s
6 0.280740 1 Cr s 59 0.237598 2 Cr s
5 0.212414 1 Cr s 60 -0.198843 2 Cr s
58 0.176779 2 Cr s 61 -0.175837 2 Cr s
Vector 23 Occ=1.000000D+00 E=-1.544547D-01 Symmetry=a1
MO Center= -2.1D-15, 1.0D-15, -6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.378519 1 Cr d 2 31 -0.371907 1 Cr d 2
41 -0.344693 1 Cr d 2 46 -0.160283 1 Cr d 2
Vector 24 Occ=1.000000D+00 E=-1.544546D-01 Symmetry=a2
MO Center= -1.0D-15, -1.6D-15, -6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -0.378519 1 Cr d -2 27 -0.371907 1 Cr d -2
37 -0.344693 1 Cr d -2 42 -0.160283 1 Cr d -2
Vector 25 Occ=0.000000D+00 E=-8.017135D-02 Symmetry=a1
MO Center= 7.5D-16, 7.7D-16, 2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.428653 2 Cr s 8 -1.299791 1 Cr s
7 -0.592418 1 Cr s 60 0.579756 2 Cr s
59 -0.209491 2 Cr s 79 -0.166047 2 Cr pz
Vector 26 Occ=0.000000D+00 E=-5.649121D-02 Symmetry=a1
MO Center= -1.6D-15, -1.4D-14, 6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -0.376855 2 Cr d 2 84 -0.370432 2 Cr d 2
94 -0.350317 2 Cr d 2 99 -0.247477 2 Cr d 2
36 0.180990 1 Cr d 2 31 0.178260 1 Cr d 2
Vector 27 Occ=0.000000D+00 E=-5.649112D-02 Symmetry=a2
MO Center= 9.3D-15, -1.3D-15, 6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.376855 2 Cr d -2 80 0.370432 2 Cr d -2
90 0.350317 2 Cr d -2 95 0.247477 2 Cr d -2
32 -0.180990 1 Cr d -2 27 -0.178260 1 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.921214D-02 Symmetry=b1
MO Center= -1.5D-15, 4.2D-15, -7.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.604494 1 Cr px 18 -0.182701 1 Cr px
77 0.175818 2 Cr px 21 0.174057 1 Cr px
35 0.153940 1 Cr d 1 30 0.152349 1 Cr d 1
Vector 29 Occ=0.000000D+00 E=-4.921214D-02 Symmetry=b2
MO Center= -6.0D-15, 1.2D-14, -7.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.604494 1 Cr py 19 -0.182701 1 Cr py
78 0.175818 2 Cr py 22 0.174057 1 Cr py
33 -0.153940 1 Cr d -1 28 -0.152349 1 Cr d -1
Vector 30 Occ=0.000000D+00 E=-3.287535D-02 Symmetry=b1
MO Center= 5.2D-15, -8.2D-16, 9.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.551716 2 Cr px 88 -0.259479 2 Cr d 1
83 -0.256991 2 Cr d 1 93 -0.250050 2 Cr d 1
30 -0.172996 1 Cr d 1 35 -0.170509 1 Cr d 1
40 -0.167282 1 Cr d 1 98 -0.162392 2 Cr d 1
Vector 31 Occ=0.000000D+00 E=-3.287535D-02 Symmetry=b2
MO Center= -2.3D-15, 8.1D-16, 9.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.551716 2 Cr py 86 0.259479 2 Cr d -1
81 0.256991 2 Cr d -1 91 0.250050 2 Cr d -1
28 0.172996 1 Cr d -1 33 0.170509 1 Cr d -1
38 0.167282 1 Cr d -1 96 0.162392 2 Cr d -1
Vector 32 Occ=0.000000D+00 E=-8.773024D-03 Symmetry=a1
MO Center= -2.7D-16, -1.3D-16, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.763342 1 Cr s 61 -0.705806 2 Cr s
60 -0.357630 2 Cr s 26 0.335743 1 Cr pz
92 -0.308772 2 Cr d 0 97 -0.307115 2 Cr d 0
87 -0.307096 2 Cr d 0 82 -0.305582 2 Cr d 0
44 0.290313 1 Cr d 0 7 0.252446 1 Cr s
Vector 33 Occ=0.000000D+00 E= 3.197906D-02 Symmetry=a1
MO Center= -1.4D-15, -1.5D-15, -1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.026496 2 Cr pz 26 0.848858 1 Cr pz
8 -0.535949 1 Cr s 6 -0.170812 1 Cr s
Vector 34 Occ=0.000000D+00 E= 6.641941D-02 Symmetry=a1
MO Center= 2.7D-15, 2.7D-15, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.385673 1 Cr s 61 -8.707553 2 Cr s
26 4.243031 1 Cr pz 79 3.636950 2 Cr pz
60 -2.839414 2 Cr s 7 1.838318 1 Cr s
23 0.615454 1 Cr pz 76 0.584526 2 Cr pz
44 0.550562 1 Cr d 0 97 -0.330680 2 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.569194D-02 Symmetry=b2
MO Center= -6.7D-16, -5.5D-15, -4.3D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.162746 2 Cr py 25 -2.150489 1 Cr py
96 -0.546196 2 Cr d -1 43 -0.485226 1 Cr d -1
86 -0.194021 2 Cr d -1 81 -0.187755 2 Cr d -1
33 -0.181509 1 Cr d -1 28 -0.176313 1 Cr d -1
Vector 36 Occ=0.000000D+00 E= 7.569194D-02 Symmetry=b1
MO Center= -5.8D-15, -8.3D-16, -4.3D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.162746 2 Cr px 24 -2.150489 1 Cr px
98 0.546196 2 Cr d 1 45 0.485226 1 Cr d 1
88 0.194021 2 Cr d 1 83 0.187755 2 Cr d 1
35 0.181509 1 Cr d 1 30 0.176313 1 Cr d 1
Vector 37 Occ=0.000000D+00 E= 8.256091D-02 Symmetry=a1
MO Center= -2.5D-30, -3.6D-30, 4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -3.862848 2 Cr s 7 2.869812 1 Cr s
79 2.319766 2 Cr pz 60 1.421781 2 Cr s
8 1.007302 1 Cr s 97 -0.639905 2 Cr d 0
44 -0.344736 1 Cr d 0 59 -0.273373 2 Cr s
6 -0.246851 1 Cr s 76 0.162586 2 Cr pz
Vector 38 Occ=0.000000D+00 E= 1.681134D-01 Symmetry=a1
MO Center= 6.9D-16, -3.6D-16, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.708262 1 Cr d 2 99 0.429777 2 Cr d 2
94 -0.180459 2 Cr d 2 41 -0.167597 1 Cr d 2
84 -0.152650 2 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.681135D-01 Symmetry=a2
MO Center= 5.2D-16, -1.2D-17, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.708262 1 Cr d -2 95 0.429777 2 Cr d -2
90 -0.180459 2 Cr d -2 37 -0.167597 1 Cr d -2
80 -0.152650 2 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.193032D-01 Symmetry=b2
MO Center= 2.5D-16, 1.4D-15, -2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.928543 1 Cr d -1 96 0.657743 2 Cr d -1
78 0.531454 2 Cr py 22 -0.176202 1 Cr py
91 -0.164038 2 Cr d -1
Vector 41 Occ=0.000000D+00 E= 2.193032D-01 Symmetry=b1
MO Center= 1.4D-15, -2.9D-16, -2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.928543 1 Cr d 1 98 -0.657743 2 Cr d 1
77 0.531454 2 Cr px 21 -0.176202 1 Cr px
93 0.164038 2 Cr d 1
Vector 42 Occ=0.000000D+00 E= 2.330346D-01 Symmetry=a1
MO Center= 2.2D-15, 2.2D-15, -1.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.193464 2 Cr s 60 -1.134195 2 Cr s
44 1.049840 1 Cr d 0 8 -1.028334 1 Cr s
7 0.810047 1 Cr s 97 -0.790131 2 Cr d 0
79 -0.658654 2 Cr pz 76 0.563941 2 Cr pz
23 0.539892 1 Cr pz 26 -0.250209 1 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.482577D-01 Symmetry=a1
MO Center= 5.4D-15, 2.9D-15, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.253415 2 Cr d 2 46 -1.124702 1 Cr d 2
94 -0.180341 2 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.482578D-01 Symmetry=a2
MO Center= 4.7D-15, 1.5D-15, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -1.253415 2 Cr d -2 42 1.124702 1 Cr d -2
90 0.180341 2 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.786164D-01 Symmetry=b2
MO Center= -4.4D-15, -2.4D-15, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -3.929310 1 Cr py 78 3.553728 2 Cr py
43 -2.143802 1 Cr d -1 96 -1.953276 2 Cr d -1
22 0.398236 1 Cr py 75 0.247143 2 Cr py
19 -0.207691 1 Cr py 91 0.179533 2 Cr d -1
Vector 46 Occ=0.000000D+00 E= 2.786164D-01 Symmetry=b1
MO Center= -4.3D-15, -8.8D-16, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -3.929310 1 Cr px 77 3.553728 2 Cr px
45 2.143802 1 Cr d 1 98 1.953276 2 Cr d 1
21 0.398236 1 Cr px 74 0.247143 2 Cr px
18 -0.207691 1 Cr px 93 -0.179533 2 Cr d 1
Vector 47 Occ=0.000000D+00 E= 3.037274D-01 Symmetry=b1
MO Center= -1.6D-15, -3.3D-17, 5.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.815833 2 Cr px 98 1.148512 2 Cr d 1
21 -1.058802 1 Cr px 74 -0.926427 2 Cr px
24 -0.757599 1 Cr px 45 0.365505 1 Cr d 1
71 0.324879 2 Cr px 18 0.281344 1 Cr px
Vector 48 Occ=0.000000D+00 E= 3.037274D-01 Symmetry=b2
MO Center= -9.2D-16, 7.1D-17, 5.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.815833 2 Cr py 96 1.148512 2 Cr d -1
22 1.058802 1 Cr py 75 0.926427 2 Cr py
25 0.757599 1 Cr py 43 0.365505 1 Cr d -1
72 -0.324879 2 Cr py 19 -0.281344 1 Cr py
Vector 49 Occ=0.000000D+00 E= 3.041485D-01 Symmetry=a1
MO Center= -3.1D-16, 2.1D-16, -6.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.872989 2 Cr s 26 -5.731090 1 Cr pz
8 -5.141574 1 Cr s 44 -2.498281 1 Cr d 0
61 2.433954 2 Cr s 97 -1.584659 2 Cr d 0
76 -1.073841 2 Cr pz 79 0.779850 2 Cr pz
7 -0.394381 1 Cr s 6 0.301471 1 Cr s
Vector 50 Occ=0.000000D+00 E= 3.210394D-01 Symmetry=a1
MO Center= 1.9D-15, 1.3D-15, 6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 11.380038 2 Cr s 7 -10.674380 1 Cr s
8 -10.536722 1 Cr s 60 8.949228 2 Cr s
79 -8.370530 2 Cr pz 26 -6.226302 1 Cr pz
97 2.201519 2 Cr d 0 23 -1.713413 1 Cr pz
76 -1.266732 2 Cr pz 44 -0.857837 1 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.762632D-01 Symmetry=a1
MO Center= -2.1D-16, -2.0D-16, 4.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.744729 2 Cr s 7 -1.609822 1 Cr s
97 1.379066 2 Cr d 0 44 1.359649 1 Cr d 0
79 -1.065602 2 Cr pz 26 1.060635 1 Cr pz
61 1.008710 2 Cr s 8 0.946518 1 Cr s
23 0.809252 1 Cr pz 76 -0.730408 2 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.139409D-01 Symmetry=b1
MO Center= -2.0D-15, -4.2D-16, 6.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.001894 1 Cr px 77 -1.945355 2 Cr px
45 -1.887340 1 Cr d 1 98 -1.883146 2 Cr d 1
74 -1.845985 2 Cr px 21 1.731219 1 Cr px
71 0.385050 2 Cr px 18 -0.337924 1 Cr px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.700226D+00 Symmetry=b2
MO Center= 1.2D-32, -2.9D-18, 7.8D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.773047 2 Cr py 66 -0.355807 2 Cr py
69 0.319434 2 Cr py
Vector 15 Occ=1.000000D+00 E=-1.700226D+00 Symmetry=b1
MO Center= -3.0D-18, 1.6D-32, 7.8D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.773047 2 Cr px 65 -0.355807 2 Cr px
68 0.319434 2 Cr px
Vector 16 Occ=1.000000D+00 E=-1.614112D+00 Symmetry=b1
MO Center= -7.6D-19, -3.0D-33, -7.8D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.774615 1 Cr px 12 0.355033 1 Cr px
15 -0.318807 1 Cr px 71 0.156141 2 Cr px
Vector 17 Occ=1.000000D+00 E=-1.614112D+00 Symmetry=b2
MO Center= 6.8D-34, -7.4D-19, -7.8D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.774615 1 Cr py 13 0.355033 1 Cr py
16 -0.318807 1 Cr py 72 0.156141 2 Cr py
Vector 18 Occ=1.000000D+00 E=-1.584015D+00 Symmetry=a1
MO Center= -2.0D-16, -1.2D-16, -2.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.646964 1 Cr pz 73 -0.504194 2 Cr pz
14 0.295980 1 Cr pz 17 -0.267582 1 Cr pz
67 0.230659 2 Cr pz 70 -0.210250 2 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.123221D-01 Symmetry=b2
MO Center= -3.4D-32, 2.3D-16, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.318390 2 Cr d -1 81 -0.306824 2 Cr d -1
91 -0.284994 2 Cr d -1 33 0.234459 1 Cr d -1
28 0.223617 1 Cr d -1 38 0.210435 1 Cr d -1
Vector 20 Occ=1.000000D+00 E=-2.123221D-01 Symmetry=b1
MO Center= 2.3D-16, -3.2D-32, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.318390 2 Cr d 1 83 0.306824 2 Cr d 1
93 0.284994 2 Cr d 1 35 -0.234459 1 Cr d 1
30 -0.223617 1 Cr d 1 40 -0.210435 1 Cr d 1
Vector 21 Occ=1.000000D+00 E=-2.050681D-01 Symmetry=a1
MO Center= -4.5D-16, -4.7D-16, 2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.320870 2 Cr d 0 82 0.304126 2 Cr d 0
92 0.261364 2 Cr d 0 34 0.237854 1 Cr d 0
29 0.221479 1 Cr d 0 60 -0.194545 2 Cr s
39 0.185927 1 Cr d 0
Vector 22 Occ=1.000000D+00 E=-1.565064D-01 Symmetry=a1
MO Center= 1.5D-16, 1.1D-16, 3.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.434772 2 Cr s 61 0.385878 2 Cr s
59 -0.280741 2 Cr s 6 -0.237598 1 Cr s
58 -0.212415 2 Cr s 7 0.198842 1 Cr s
5 -0.176779 1 Cr s 8 0.175835 1 Cr s
Vector 23 Occ=1.000000D+00 E=-1.544548D-01 Symmetry=a1
MO Center= 7.1D-16, -5.3D-16, 6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.378519 2 Cr d 2 84 0.371907 2 Cr d 2
94 0.344693 2 Cr d 2 99 0.160283 2 Cr d 2
Vector 24 Occ=1.000000D+00 E=-1.544547D-01 Symmetry=a2
MO Center= -2.1D-16, 4.8D-16, 6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.378519 2 Cr d -2 80 -0.371907 2 Cr d -2
90 -0.344693 2 Cr d -2 95 -0.160283 2 Cr d -2
Vector 25 Occ=0.000000D+00 E=-8.017131D-02 Symmetry=a1
MO Center= 7.4D-16, 7.3D-16, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.428654 1 Cr s 61 -1.299791 2 Cr s
60 -0.592417 2 Cr s 7 0.579756 1 Cr s
6 -0.209492 1 Cr s 26 0.166048 1 Cr pz
Vector 26 Occ=0.000000D+00 E=-5.649112D-02 Symmetry=a1
MO Center= -2.2D-15, 5.3D-15, -6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.376855 1 Cr d 2 31 -0.370432 1 Cr d 2
41 -0.350317 1 Cr d 2 46 -0.247477 1 Cr d 2
89 0.180990 2 Cr d 2 84 0.178260 2 Cr d 2
Vector 27 Occ=0.000000D+00 E=-5.649103D-02 Symmetry=a2
MO Center= -3.5D-15, -2.1D-15, -6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -0.376855 1 Cr d -2 27 -0.370432 1 Cr d -2
37 -0.350317 1 Cr d -2 42 -0.247477 1 Cr d -2
85 0.180990 2 Cr d -2 80 0.178260 2 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.921223D-02 Symmetry=b1
MO Center= 2.4D-15, -1.1D-15, 7.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.604495 2 Cr px 71 0.182701 2 Cr px
24 -0.175817 1 Cr px 74 -0.174057 2 Cr px
88 0.153940 2 Cr d 1 83 0.152349 2 Cr d 1
Vector 29 Occ=0.000000D+00 E=-4.921223D-02 Symmetry=b2
MO Center= 7.9D-17, -2.7D-15, 7.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.604495 2 Cr py 72 0.182701 2 Cr py
25 -0.175817 1 Cr py 75 -0.174057 2 Cr py
86 -0.153940 2 Cr d -1 81 -0.152349 2 Cr d -1
Vector 30 Occ=0.000000D+00 E=-3.287524D-02 Symmetry=b1
MO Center= -1.4D-15, 2.9D-15, -9.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.551716 1 Cr px 35 -0.259479 1 Cr d 1
30 -0.256991 1 Cr d 1 40 -0.250050 1 Cr d 1
83 -0.172996 2 Cr d 1 88 -0.170509 2 Cr d 1
93 -0.167282 2 Cr d 1 45 -0.162392 1 Cr d 1
Vector 31 Occ=0.000000D+00 E=-3.287524D-02 Symmetry=b2
MO Center= 3.5D-15, -1.7D-15, -9.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.551716 1 Cr py 33 -0.259479 1 Cr d -1
28 -0.256991 1 Cr d -1 38 -0.250050 1 Cr d -1
81 -0.172996 2 Cr d -1 86 -0.170509 2 Cr d -1
91 -0.167282 2 Cr d -1 43 -0.162392 1 Cr d -1
Vector 32 Occ=0.000000D+00 E=-8.772982D-03 Symmetry=a1
MO Center= -1.8D-16, -8.4D-17, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.763344 2 Cr s 8 0.705806 1 Cr s
7 0.357630 1 Cr s 79 0.335743 2 Cr pz
39 0.308773 1 Cr d 0 44 0.307115 1 Cr d 0
34 0.307096 1 Cr d 0 29 0.305582 1 Cr d 0
97 -0.290313 2 Cr d 0 60 -0.252446 2 Cr s
Vector 33 Occ=0.000000D+00 E= 3.197905D-02 Symmetry=a1
MO Center= -1.5D-15, -1.3D-15, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.026495 1 Cr pz 79 0.848859 2 Cr pz
61 0.535947 2 Cr s 59 0.170813 2 Cr s
Vector 34 Occ=0.000000D+00 E= 6.641937D-02 Symmetry=a1
MO Center= 1.5D-29, 1.3D-29, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -9.385668 2 Cr s 8 8.707536 1 Cr s
79 4.243031 2 Cr pz 26 3.636941 1 Cr pz
7 2.839418 1 Cr s 60 -1.838306 2 Cr s
76 0.615453 2 Cr pz 23 0.584525 1 Cr pz
97 -0.550562 2 Cr d 0 44 0.330677 1 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.569194D-02 Symmetry=b2
MO Center= -4.3D-16, -1.9D-15, 4.3D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.162746 1 Cr py 78 -2.150489 2 Cr py
43 0.546196 1 Cr d -1 96 0.485226 2 Cr d -1
33 0.194021 1 Cr d -1 28 0.187755 1 Cr d -1
86 0.181509 2 Cr d -1 81 0.176314 2 Cr d -1
Vector 36 Occ=0.000000D+00 E= 7.569194D-02 Symmetry=b1
MO Center= -1.0D-15, -5.2D-16, 4.3D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.162746 1 Cr px 77 -2.150489 2 Cr px
45 -0.546196 1 Cr d 1 98 -0.485226 2 Cr d 1
35 -0.194021 1 Cr d 1 30 -0.187755 1 Cr d 1
88 -0.181509 2 Cr d 1 83 -0.176314 2 Cr d 1
Vector 37 Occ=0.000000D+00 E= 8.256094D-02 Symmetry=a1
MO Center= -1.9D-30, -1.7D-30, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.862887 1 Cr s 60 -2.869822 2 Cr s
26 2.319784 1 Cr pz 7 -1.421767 1 Cr s
61 -1.007344 2 Cr s 44 0.639907 1 Cr d 0
97 0.344733 2 Cr d 0 6 0.273372 1 Cr s
59 0.246850 2 Cr s 23 0.162589 1 Cr pz
Vector 38 Occ=0.000000D+00 E= 1.681134D-01 Symmetry=a1
MO Center= 3.2D-16, 2.0D-15, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -0.708263 2 Cr d 2 46 -0.429775 1 Cr d 2
41 0.180459 1 Cr d 2 94 0.167597 2 Cr d 2
31 0.152650 1 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.681134D-01 Symmetry=a2
MO Center= -1.5D-15, -2.1D-15, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.708263 2 Cr d -2 42 -0.429775 1 Cr d -2
37 0.180459 1 Cr d -2 90 0.167597 2 Cr d -2
27 0.152650 1 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.193032D-01 Symmetry=b1
MO Center= 1.6D-15, -2.8D-16, 2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.928545 2 Cr d 1 45 -0.657740 1 Cr d 1
24 -0.531459 1 Cr px 74 0.176203 2 Cr px
40 0.164038 1 Cr d 1
Vector 41 Occ=0.000000D+00 E= 2.193032D-01 Symmetry=b2
MO Center= 2.0D-16, 1.7D-15, 2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.928545 2 Cr d -1 43 -0.657740 1 Cr d -1
25 0.531459 1 Cr py 75 -0.176203 2 Cr py
38 0.164038 1 Cr d -1
Vector 42 Occ=0.000000D+00 E= 2.330346D-01 Symmetry=a1
MO Center= 1.7D-15, 1.3D-15, 1.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.193464 1 Cr s 7 1.134199 1 Cr s
97 -1.049843 2 Cr d 0 61 1.028331 2 Cr s
60 -0.810045 2 Cr s 44 0.790129 1 Cr d 0
26 -0.658657 1 Cr pz 23 0.563941 1 Cr pz
76 0.539893 2 Cr pz 79 -0.250204 2 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.482577D-01 Symmetry=a1
MO Center= 2.2D-15, 2.5D-15, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.253415 1 Cr d 2 99 1.124701 2 Cr d 2
41 0.180341 1 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.482578D-01 Symmetry=a2
MO Center= 8.2D-16, 6.2D-15, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.253415 1 Cr d -2 95 -1.124701 2 Cr d -2
37 -0.180341 1 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.786163D-01 Symmetry=b2
MO Center= -7.3D-16, -3.9D-15, 5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.929307 2 Cr py 25 -3.553721 1 Cr py
96 -2.143800 2 Cr d -1 43 -1.953272 1 Cr d -1
75 -0.398240 2 Cr py 22 -0.247146 1 Cr py
72 0.207693 2 Cr py 38 0.179533 1 Cr d -1
Vector 46 Occ=0.000000D+00 E= 2.786163D-01 Symmetry=b1
MO Center= -3.7D-15, -6.2D-15, 5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.929307 2 Cr px 24 3.553721 1 Cr px
98 -2.143800 2 Cr d 1 45 -1.953272 1 Cr d 1
74 0.398240 2 Cr px 21 0.247146 1 Cr px
71 -0.207693 2 Cr px 40 0.179533 1 Cr d 1
Vector 47 Occ=0.000000D+00 E= 3.037274D-01 Symmetry=b1
MO Center= -6.2D-16, 2.0D-15, -5.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.815847 1 Cr px 45 -1.148520 1 Cr d 1
74 -1.058801 2 Cr px 21 -0.926426 1 Cr px
77 -0.757614 2 Cr px 98 -0.365513 2 Cr d 1
18 0.324879 1 Cr px 71 0.281343 2 Cr px
Vector 48 Occ=0.000000D+00 E= 3.037274D-01 Symmetry=b2
MO Center= 1.4D-15, -2.6D-15, -5.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.815847 1 Cr py 43 -1.148520 1 Cr d -1
75 1.058801 2 Cr py 22 0.926426 1 Cr py
78 0.757614 2 Cr py 96 -0.365513 2 Cr d -1
19 -0.324879 1 Cr py 72 -0.281343 2 Cr py
Vector 49 Occ=0.000000D+00 E= 3.041484D-01 Symmetry=a1
MO Center= 2.2D-16, -2.9D-16, 6.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.873046 1 Cr s 79 5.731132 2 Cr pz
61 -5.141646 2 Cr s 97 -2.498285 2 Cr d 0
8 2.434032 1 Cr s 44 -1.584645 1 Cr d 0
23 1.073848 1 Cr pz 26 -0.779793 1 Cr pz
60 -0.394450 2 Cr s 59 0.301474 2 Cr s
Vector 50 Occ=0.000000D+00 E= 3.210395D-01 Symmetry=a1
MO Center= 5.1D-15, 1.3D-15, -6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -11.380021 1 Cr s 60 10.674378 2 Cr s
61 10.536687 2 Cr s 7 -8.949189 1 Cr s
26 -8.370535 1 Cr pz 79 -6.226263 2 Cr pz
44 -2.201530 1 Cr d 0 76 -1.713414 2 Cr pz
23 -1.266726 1 Cr pz 97 0.857820 2 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.762632D-01 Symmetry=a1
MO Center= -1.1D-15, -1.0D-15, -4.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -1.744738 1 Cr s 60 -1.609814 2 Cr s
44 1.379065 1 Cr d 0 97 1.359650 2 Cr d 0
26 1.065596 1 Cr pz 79 -1.060640 2 Cr pz
8 1.008702 1 Cr s 61 0.946526 2 Cr s
76 -0.809253 2 Cr pz 23 0.730406 1 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.139409D-01 Symmetry=b1
MO Center= -5.4D-15, 6.6D-17, -6.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -2.001895 2 Cr px 24 1.945354 1 Cr px
98 -1.887340 2 Cr d 1 45 -1.883146 1 Cr d 1
21 1.845985 1 Cr px 74 -1.731218 2 Cr px
18 -0.385050 1 Cr px 71 0.337923 2 Cr px
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 2 1 4 3 9 10 8 7 6 5
overlap 0.955 0.955 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 12 11 13 17 16 14 15 18 19 20
overlap 0.761 0.761 0.962 0.929 0.929 0.929 0.929 0.962 0.967 0.967
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 26 27 25 23 24 30 31 28
overlap 0.963 0.970 0.728 0.728 0.969 0.728 0.728 0.914 0.914 0.914
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 32 33 34 35 36 37 38 39 41
overlap 0.914 0.956 0.989 0.881 0.992 0.992 0.880 0.969 0.969 0.993
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 45 46 47 48 49 50
overlap 0.993 0.991 0.974 0.974 0.810 0.810 0.807 0.807 0.792 0.795
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 58 57 59 60
overlap 0.998 0.993 0.993 0.998 0.945 0.945 0.990 0.990 0.945 0.945
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.868 0.989 0.989 0.868 0.997 0.997 0.999 0.999 0.999 0.912
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 73 72 74 75 76 77 78 79 80
overlap 0.912 0.912 0.912 0.994 0.997 0.997 0.994 0.999 0.999 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 90 91 88 89 86
overlap 0.867 0.867 0.991 0.862 0.862 0.787 0.787 0.902 0.902 0.787
alpha 91 92 93 94 95 96 97 98 99 100
beta 87 93 92 94 95 96 97 98 99 100
overlap 0.787 0.907 0.907 0.991 0.989 0.990 0.996 0.996 0.997 0.997
alpha 101 102 103 104 105 106
beta 102 101 103 104 105 106
overlap 0.997 0.997 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 1.3248 (Exact = 0.0000)
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
264.877754186016 0.000000000000 0.000000000000
0.000000000000 264.877754186016 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000023 4.213785 -4.213808 0.000000
2 2 0 0 -25.221675 -12.610838 -12.610837 0.000000
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -25.221675 -12.610838 -12.610837 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -22.112588 -72.251948 -72.251955 122.391315
Parallel integral file used 71 records with 0 large values
Line search:
step= 1.00 grad=-1.6D-05 hess= 8.3D-06 energy= -2088.388240 mode=accept
new step= 1.00 predicted energy= -2088.388240
--------
Step 2
--------
Geometry "geometry" -> "cr2"
----------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 cr 24.0000 0.00000000 0.00000000 -0.84499832
2 cr 24.0000 0.00000000 0.00000000 0.84499832
Atomic Mass
-----------
cr 51.940500
Effective nuclear repulsion energy (a.u.) 180.3589946593
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
NWChem DFT Module
-----------------
Cr2 dimer - Antiferromagnetic solution
The DFT is already converged
Total DFT energy = -2088.388239820739
NWChem DFT Gradient Module
--------------------------
Cr2 dimer - Antiferromagnetic solution
charge = 0.00
wavefunction = open shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 cr 0.000000 0.000000 -1.596815 0.000000 0.000000 0.000082
2 cr 0.000000 0.000000 1.596815 0.000000 0.000000 -0.000082
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 7.22 |
----------------------------------------
| WALL | 0.01 | 7.22 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -2088.38823982 -7.7D-06 0.00008 0.00008 0.00290 0.00503 63.8
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.69000 -0.00008
NWChem DFT Module
-----------------
Cr2 dimer - Antiferromagnetic solution
Caching 1-el integrals
itol2e modified to match energy
convergence criterion.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 106
number of shells: 38
Convergence on energy requested: 1.00D-09
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBEOP Method XC Functional
PerdewBurkeErnzerhof Exchange Functional 1.000
OP_PBE96 Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
cr 1.40 112 11.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Smearing applied: 0.10D-02 (hartree)
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-12
AO Gaussian exp screening on grid/accAOfunc: 21
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-10
Loading old vectors from job with title :
Cr2 dimer - Antiferromagnetic solution
Symmetry analysis of molecular orbitals - initial alpha
-------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 b1
6 b2 7 a1 8 a1 9 b1 10 b2
11 a1 12 a1 13 a1 14 b2 15 b1
16 b2 17 b1 18 a1 19 b2 20 b1
21 a1 22 a1 23 a1 24 a2 25 a1
26 a1 27 a2 28 b1 29 b2 30 b1
31 b2 32 a1 33 a1 34 a1
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 b2
6 b1 7 a1 8 a1 9 b1 10 b2
11 a1 12 a1 13 a1 14 b2 15 b1
16 b1 17 b2 18 a1 19 b2 20 b1
21 a1 22 a1 23 a1 24 a2 25 a1
26 a1 27 a2 28 b1 29 b2 30 b1
31 b2 32 a1 33 a1 34 a1
Time after variat. SCF: 60.7
sigma= .10D-02 eFermi= 0.00000 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
Time prior to 1st pass: 60.7
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 42 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.390D+05 #integrals = 3.024D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 13 Max. recs in file = 111204
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09191 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 13.47 13467009
Stack Space remaining (MW): 16.38 16382801
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2088.3882397818 -2.27D+03 2.79D-06 6.86D-08 63.5
2.63D-06 6.81D-08
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09195 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 2 -2088.3882398174 -3.56D-08 1.88D-06 3.65D-08 64.1
2.88D-06 5.44D-08
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09195 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 3 -2088.3882395855 2.32D-07 2.67D-06 1.09D-06 64.6
2.41D-06 1.12D-06
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09193 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 4 -2088.3882397778 -1.92D-07 8.34D-07 2.60D-07 65.2
1.34D-06 2.44D-07
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09193 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 5 -2088.3882398372 -5.94D-08 5.46D-07 9.52D-10 65.7
5.02D-07 6.29D-10
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09193 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 6 -2088.3882398390 -1.81D-09 7.23D-07 4.52D-10 66.2
7.70D-07 5.12D-10
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09193 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 7 -2088.3882398403 -1.36D-09 4.51D-07 9.29D-11 66.8
3.78D-07 2.60D-11
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09193 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 8 -2088.3882398405 -2.15D-10 3.11D-08 2.65D-11 67.3
1.05D-07 3.93D-11
Total DFT energy = -2088.388239840545
One electron energy = -3234.682760061250
Coulomb energy = 1062.824950877493
Exchange-Corr. energy = -96.861624430232
Nuclear repulsion energy = 180.331193773444
Numeric. integr. density = 48.000000202849
Total iterative time = 6.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.700213D+00 Symmetry=b1
MO Center= -2.9D-18, 9.9D-33, -7.8D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.773098 1 Cr px 12 0.355831 1 Cr px
15 -0.319457 1 Cr px
Vector 15 Occ=1.000000D+00 E=-1.700213D+00 Symmetry=b2
MO Center= 1.9D-33, -2.9D-18, -7.8D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.773098 1 Cr py 13 0.355831 1 Cr py
16 -0.319457 1 Cr py
Vector 16 Occ=1.000000D+00 E=-1.614057D+00 Symmetry=b1
MO Center= -7.6D-19, 6.5D-33, 7.8D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.774657 2 Cr px 65 -0.355052 2 Cr px
68 0.318823 2 Cr px 18 -0.155894 1 Cr px
Vector 17 Occ=1.000000D+00 E=-1.614057D+00 Symmetry=b2
MO Center= 2.4D-33, -7.4D-19, 7.8D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.774657 2 Cr py 66 -0.355052 2 Cr py
69 0.318823 2 Cr py 19 -0.155894 1 Cr py
Vector 18 Occ=1.000000D+00 E=-1.584045D+00 Symmetry=a1
MO Center= -1.9D-16, -2.5D-16, 2.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -0.647063 2 Cr pz 20 -0.504023 1 Cr pz
67 0.296026 2 Cr pz 70 -0.267620 2 Cr pz
14 0.230582 1 Cr pz 17 -0.210179 1 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.122613D-01 Symmetry=b2
MO Center= -3.5D-32, 2.3D-16, -2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.318424 1 Cr d -1 28 0.306865 1 Cr d -1
38 0.285047 1 Cr d -1 86 -0.234386 2 Cr d -1
81 -0.223552 2 Cr d -1 91 -0.210396 2 Cr d -1
Vector 20 Occ=1.000000D+00 E=-2.122613D-01 Symmetry=b1
MO Center= 2.3D-16, -3.4D-32, -2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.318424 1 Cr d 1 30 0.306865 1 Cr d 1
40 0.285047 1 Cr d 1 88 -0.234386 2 Cr d 1
83 -0.223552 2 Cr d 1 93 -0.210396 2 Cr d 1
Vector 21 Occ=1.000000D+00 E=-2.050114D-01 Symmetry=a1
MO Center= -4.4D-16, -3.9D-16, -2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.320921 1 Cr d 0 29 0.304185 1 Cr d 0
39 0.261444 1 Cr d 0 87 0.237793 2 Cr d 0
82 0.221426 2 Cr d 0 7 -0.194465 1 Cr s
92 0.185906 2 Cr d 0
Vector 22 Occ=1.000000D+00 E=-1.565154D-01 Symmetry=a1
MO Center= 2.0D-16, 1.3D-16, -3.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.434921 1 Cr s 8 -0.385919 1 Cr s
6 0.280752 1 Cr s 59 0.237575 2 Cr s
5 0.212439 1 Cr s 60 -0.198796 2 Cr s
58 0.176772 2 Cr s 61 -0.175736 2 Cr s
Vector 23 Occ=1.000000D+00 E=-1.544333D-01 Symmetry=a1
MO Center= -1.4D-15, 1.8D-16, -6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.378575 1 Cr d 2 31 -0.371962 1 Cr d 2
41 -0.344737 1 Cr d 2 46 -0.160318 1 Cr d 2
Vector 24 Occ=1.000000D+00 E=-1.544332D-01 Symmetry=a2
MO Center= -4.3D-16, -4.8D-16, -6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.378574 1 Cr d -2 27 0.371962 1 Cr d -2
37 0.344737 1 Cr d -2 42 0.160318 1 Cr d -2
Vector 25 Occ=0.000000D+00 E=-8.017194D-02 Symmetry=a1
MO Center= 4.8D-31, 2.7D-31, 2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.428375 2 Cr s 8 -1.299430 1 Cr s
7 -0.592185 1 Cr s 60 0.579516 2 Cr s
59 -0.209514 2 Cr s 79 -0.165989 2 Cr pz
Vector 26 Occ=0.000000D+00 E=-5.645989D-02 Symmetry=a1
MO Center= -2.8D-15, -5.0D-15, 6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -0.376877 2 Cr d 2 84 -0.370452 2 Cr d 2
94 -0.350348 2 Cr d 2 99 -0.247539 2 Cr d 2
36 0.180872 1 Cr d 2 31 0.178143 1 Cr d 2
Vector 27 Occ=0.000000D+00 E=-5.645980D-02 Symmetry=a2
MO Center= -1.6D-15, -2.3D-15, 6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.376877 2 Cr d -2 80 -0.370452 2 Cr d -2
90 -0.350348 2 Cr d -2 95 -0.247539 2 Cr d -2
32 0.180872 1 Cr d -2 27 0.178143 1 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.921451D-02 Symmetry=b1
MO Center= 3.3D-15, 3.1D-15, -7.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.604423 1 Cr px 18 -0.182695 1 Cr px
77 0.175596 2 Cr px 21 0.174063 1 Cr px
35 0.154027 1 Cr d 1 30 0.152438 1 Cr d 1
Vector 29 Occ=0.000000D+00 E=-4.921451D-02 Symmetry=b2
MO Center= 2.0D-15, 4.0D-15, -7.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.604423 1 Cr py 19 -0.182695 1 Cr py
78 0.175596 2 Cr py 22 0.174063 1 Cr py
33 -0.154027 1 Cr d -1 28 -0.152438 1 Cr d -1
Vector 30 Occ=0.000000D+00 E=-3.287147D-02 Symmetry=b2
MO Center= -7.8D-16, 4.8D-16, 9.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.551674 2 Cr py 86 -0.259455 2 Cr d -1
81 -0.256965 2 Cr d -1 91 -0.250020 2 Cr d -1
28 -0.172876 1 Cr d -1 33 -0.170390 1 Cr d -1
38 -0.167155 1 Cr d -1 96 -0.162436 2 Cr d -1
Vector 31 Occ=0.000000D+00 E=-3.287147D-02 Symmetry=b1
MO Center= 9.9D-16, -9.3D-16, 9.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.551674 2 Cr px 88 0.259455 2 Cr d 1
83 0.256965 2 Cr d 1 93 0.250020 2 Cr d 1
30 0.172876 1 Cr d 1 35 0.170390 1 Cr d 1
40 0.167155 1 Cr d 1 98 0.162436 2 Cr d 1
Vector 32 Occ=0.000000D+00 E=-8.801867D-03 Symmetry=a1
MO Center= -1.2D-16, -1.8D-16, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.762804 1 Cr s 61 -0.705215 2 Cr s
60 -0.357360 2 Cr s 26 0.335511 1 Cr pz
92 -0.308809 2 Cr d 0 87 -0.307139 2 Cr d 0
97 -0.307064 2 Cr d 0 82 -0.305622 2 Cr d 0
44 0.290196 1 Cr d 0 7 0.252132 1 Cr s
Vector 33 Occ=0.000000D+00 E= 3.195782D-02 Symmetry=a1
MO Center= -1.5D-15, -1.4D-15, -1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.025915 2 Cr pz 26 -0.848628 1 Cr pz
8 0.535763 1 Cr s 6 0.170786 1 Cr s
Vector 34 Occ=0.000000D+00 E= 6.642439D-02 Symmetry=a1
MO Center= 2.8D-15, 2.6D-15, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -9.383852 1 Cr s 61 8.705516 2 Cr s
26 -4.242453 1 Cr pz 79 -3.636450 2 Cr pz
60 2.837461 2 Cr s 7 -1.836107 1 Cr s
23 -0.614951 1 Cr pz 76 -0.584009 2 Cr pz
44 -0.550502 1 Cr d 0 97 0.330626 2 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.568390D-02 Symmetry=b1
MO Center= -5.2D-15, -8.3D-17, -4.2D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.162032 2 Cr px 24 -2.149751 1 Cr px
98 0.545975 2 Cr d 1 45 0.484953 1 Cr d 1
88 0.194008 2 Cr d 1 83 0.187742 2 Cr d 1
35 0.181483 1 Cr d 1 30 0.176288 1 Cr d 1
Vector 36 Occ=0.000000D+00 E= 7.568390D-02 Symmetry=b2
MO Center= 3.3D-16, -4.6D-15, -4.2D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.162032 2 Cr py 25 -2.149751 1 Cr py
96 -0.545975 2 Cr d -1 43 -0.484953 1 Cr d -1
86 -0.194008 2 Cr d -1 81 -0.187742 2 Cr d -1
33 -0.181483 1 Cr d -1 28 -0.176288 1 Cr d -1
Vector 37 Occ=0.000000D+00 E= 8.257356D-02 Symmetry=a1
MO Center= -7.8D-31, -3.7D-31, 4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.863273 2 Cr s 7 -2.869290 1 Cr s
79 -2.319683 2 Cr pz 60 -1.421646 2 Cr s
8 -1.008109 1 Cr s 97 0.639774 2 Cr d 0
44 0.344466 1 Cr d 0 59 0.273370 2 Cr s
6 0.246844 1 Cr s 76 -0.162478 2 Cr pz
Vector 38 Occ=0.000000D+00 E= 1.681211D-01 Symmetry=a1
MO Center= 1.1D-15, 2.5D-15, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.708366 1 Cr d 2 99 -0.429674 2 Cr d 2
94 0.180474 2 Cr d 2 41 0.167609 1 Cr d 2
84 0.152660 2 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.681211D-01 Symmetry=a2
MO Center= 1.1D-15, -6.4D-16, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.708366 1 Cr d -2 95 0.429674 2 Cr d -2
90 -0.180474 2 Cr d -2 37 -0.167609 1 Cr d -2
80 -0.152660 2 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.193115D-01 Symmetry=b1
MO Center= 1.5D-15, 5.9D-17, -2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.928599 1 Cr d 1 98 -0.657557 2 Cr d 1
77 0.531604 2 Cr px 21 -0.176197 1 Cr px
93 0.164085 2 Cr d 1
Vector 41 Occ=0.000000D+00 E= 2.193115D-01 Symmetry=b2
MO Center= 1.7D-16, 1.5D-15, -2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.928599 1 Cr d -1 96 0.657557 2 Cr d -1
78 0.531604 2 Cr py 22 -0.176197 1 Cr py
91 -0.164085 2 Cr d -1
Vector 42 Occ=0.000000D+00 E= 2.330118D-01 Symmetry=a1
MO Center= 1.5D-15, 2.1D-15, -1.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.194642 2 Cr s 60 1.132665 2 Cr s
44 -1.049565 1 Cr d 0 8 1.029512 1 Cr s
7 -0.808543 1 Cr s 97 0.789854 2 Cr d 0
79 0.659606 2 Cr pz 76 -0.563809 2 Cr pz
23 -0.539811 1 Cr pz 26 0.251284 1 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.482604D-01 Symmetry=a1
MO Center= 3.7D-15, 2.2D-15, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.253316 2 Cr d 2 46 1.124494 1 Cr d 2
94 0.180384 2 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.482605D-01 Symmetry=a2
MO Center= 8.5D-15, 4.9D-15, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.253315 2 Cr d -2 42 -1.124494 1 Cr d -2
90 -0.180384 2 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.786225D-01 Symmetry=b1
MO Center= -3.4D-15, -3.8D-15, -5.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -3.928540 1 Cr px 77 3.552650 2 Cr px
45 2.143617 1 Cr d 1 98 1.953011 2 Cr d 1
21 0.398721 1 Cr px 74 0.247180 2 Cr px
18 -0.207798 1 Cr px 93 -0.179505 2 Cr d 1
Vector 46 Occ=0.000000D+00 E= 2.786225D-01 Symmetry=b2
MO Center= -7.7D-15, -3.3D-15, -5.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.928540 1 Cr py 78 -3.552650 2 Cr py
43 2.143617 1 Cr d -1 96 1.953011 2 Cr d -1
22 -0.398721 1 Cr py 75 -0.247180 2 Cr py
19 0.207798 1 Cr py 91 -0.179505 2 Cr d -1
Vector 47 Occ=0.000000D+00 E= 3.037350D-01 Symmetry=b2
MO Center= -1.5D-15, -1.2D-15, 5.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.816602 2 Cr py 96 1.149000 2 Cr d -1
22 1.058716 1 Cr py 75 0.926366 2 Cr py
25 0.758440 1 Cr py 43 0.366217 1 Cr d -1
72 -0.324874 2 Cr py 19 -0.281293 1 Cr py
Vector 48 Occ=0.000000D+00 E= 3.037350D-01 Symmetry=b1
MO Center= -1.1D-15, -7.1D-18, 5.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.816602 2 Cr px 98 1.149000 2 Cr d 1
21 -1.058716 1 Cr px 74 -0.926366 2 Cr px
24 -0.758440 1 Cr px 45 0.366217 1 Cr d 1
71 0.324874 2 Cr px 18 0.281293 1 Cr px
Vector 49 Occ=0.000000D+00 E= 3.041746D-01 Symmetry=a1
MO Center= 1.2D-18, 1.6D-18, -6.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.873118 2 Cr s 26 -5.731530 1 Cr pz
8 -5.143213 1 Cr s 44 -2.498233 1 Cr d 0
61 2.436158 2 Cr s 97 -1.583870 2 Cr d 0
76 -1.073968 2 Cr pz 79 0.777271 2 Cr pz
7 -0.395664 1 Cr s 6 0.301592 1 Cr s
Vector 50 Occ=0.000000D+00 E= 3.210723D-01 Symmetry=a1
MO Center= 1.8D-17, 1.7D-17, 6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -11.376680 2 Cr s 7 10.668662 1 Cr s
8 10.532882 1 Cr s 60 -8.942515 2 Cr s
79 8.369324 2 Cr pz 26 6.224070 1 Cr pz
97 -2.201699 2 Cr d 0 23 1.712083 1 Cr pz
76 1.264842 2 Cr pz 44 0.857219 1 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.761971D-01 Symmetry=a1
MO Center= 1.2D-16, 1.2D-15, 4.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.744515 2 Cr s 7 -1.609632 1 Cr s
97 1.378962 2 Cr d 0 44 1.359478 1 Cr d 0
79 -1.065149 2 Cr pz 26 1.060073 1 Cr pz
61 1.008705 2 Cr s 8 0.946295 1 Cr s
23 0.809016 1 Cr pz 76 -0.730112 2 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.138757D-01 Symmetry=b1
MO Center= 8.4D-17, -4.5D-16, 6.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.000914 1 Cr px 77 -1.944312 2 Cr px
45 -1.886984 1 Cr d 1 98 -1.882784 2 Cr d 1
74 -1.845517 2 Cr px 21 1.730630 1 Cr px
71 0.385056 2 Cr px 18 -0.337885 1 Cr px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.700213D+00 Symmetry=b1
MO Center= -2.9D-18, 1.9D-32, 7.8D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.773098 2 Cr px 65 0.355831 2 Cr px
68 -0.319457 2 Cr px
Vector 15 Occ=1.000000D+00 E=-1.700213D+00 Symmetry=b2
MO Center= 1.4D-32, -2.9D-18, 7.8D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.773098 2 Cr py 66 -0.355831 2 Cr py
69 0.319457 2 Cr py
Vector 16 Occ=1.000000D+00 E=-1.614057D+00 Symmetry=b1
MO Center= -7.6D-19, 2.8D-33, -7.8D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.774657 1 Cr px 12 -0.355052 1 Cr px
15 0.318823 1 Cr px 71 -0.155893 2 Cr px
Vector 17 Occ=1.000000D+00 E=-1.614057D+00 Symmetry=b2
MO Center= -2.0D-33, -7.4D-19, -7.8D-01, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.774657 1 Cr py 13 -0.355052 1 Cr py
16 0.318823 1 Cr py 72 -0.155893 2 Cr py
Vector 18 Occ=1.000000D+00 E=-1.584045D+00 Symmetry=a1
MO Center= -3.3D-16, -3.6D-16, -2.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.647063 1 Cr pz 73 -0.504023 2 Cr pz
14 0.296026 1 Cr pz 17 -0.267620 1 Cr pz
67 0.230581 2 Cr pz 70 -0.210179 2 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.122613D-01 Symmetry=b2
MO Center= -3.6D-32, 2.3D-16, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.318424 2 Cr d -1 81 0.306865 2 Cr d -1
91 0.285047 2 Cr d -1 33 -0.234386 1 Cr d -1
28 -0.223552 1 Cr d -1 38 -0.210396 1 Cr d -1
Vector 20 Occ=1.000000D+00 E=-2.122613D-01 Symmetry=b1
MO Center= 2.3D-16, -3.2D-32, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.318424 2 Cr d 1 83 0.306865 2 Cr d 1
93 0.285047 2 Cr d 1 35 -0.234386 1 Cr d 1
30 -0.223552 1 Cr d 1 40 -0.210396 1 Cr d 1
Vector 21 Occ=1.000000D+00 E=-2.050114D-01 Symmetry=a1
MO Center= -4.4D-16, -4.1D-16, 2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -0.320921 2 Cr d 0 82 -0.304185 2 Cr d 0
92 -0.261445 2 Cr d 0 34 -0.237793 1 Cr d 0
29 -0.221425 1 Cr d 0 60 0.194465 2 Cr s
39 -0.185906 1 Cr d 0
Vector 22 Occ=1.000000D+00 E=-1.565155D-01 Symmetry=a1
MO Center= 1.4D-16, 1.1D-16, 3.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.434923 2 Cr s 61 -0.385920 2 Cr s
59 0.280752 2 Cr s 6 0.237574 1 Cr s
58 0.212439 2 Cr s 7 -0.198794 1 Cr s
5 0.176772 1 Cr s 8 -0.175735 1 Cr s
Vector 23 Occ=1.000000D+00 E=-1.544334D-01 Symmetry=a1
MO Center= -1.3D-16, -2.7D-15, 6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -0.378575 2 Cr d 2 84 -0.371962 2 Cr d 2
94 -0.344737 2 Cr d 2 99 -0.160318 2 Cr d 2
Vector 24 Occ=1.000000D+00 E=-1.544333D-01 Symmetry=a2
MO Center= -2.0D-15, -7.9D-17, 6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.378575 2 Cr d -2 80 0.371962 2 Cr d -2
90 0.344737 2 Cr d -2 95 0.160318 2 Cr d -2
Vector 25 Occ=0.000000D+00 E=-8.017191D-02 Symmetry=a1
MO Center= 7.2D-18, 7.4D-18, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.428376 1 Cr s 61 -1.299430 2 Cr s
60 -0.592185 2 Cr s 7 0.579515 1 Cr s
6 -0.209514 1 Cr s 26 0.165991 1 Cr pz
Vector 26 Occ=0.000000D+00 E=-5.645980D-02 Symmetry=a1
MO Center= -2.5D-15, -7.1D-15, -6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.376877 1 Cr d 2 31 -0.370452 1 Cr d 2
41 -0.350348 1 Cr d 2 46 -0.247539 1 Cr d 2
89 0.180871 2 Cr d 2 84 0.178143 2 Cr d 2
Vector 27 Occ=0.000000D+00 E=-5.645971D-02 Symmetry=a2
MO Center= -2.0D-15, 4.7D-15, -6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.376877 1 Cr d -2 27 0.370452 1 Cr d -2
37 0.350348 1 Cr d -2 42 0.247539 1 Cr d -2
85 -0.180871 2 Cr d -2 80 -0.178143 2 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.921460D-02 Symmetry=b2
MO Center= 9.4D-15, 4.1D-16, 7.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.604424 2 Cr py 72 0.182696 2 Cr py
25 -0.175594 1 Cr py 75 -0.174063 2 Cr py
86 -0.154027 2 Cr d -1 81 -0.152438 2 Cr d -1
Vector 29 Occ=0.000000D+00 E=-4.921460D-02 Symmetry=b1
MO Center= 6.5D-15, 4.7D-15, 7.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.604424 2 Cr px 71 0.182696 2 Cr px
24 -0.175594 1 Cr px 74 -0.174063 2 Cr px
88 0.154027 2 Cr d 1 83 0.152438 2 Cr d 1
Vector 30 Occ=0.000000D+00 E=-3.287136D-02 Symmetry=b1
MO Center= -4.6D-15, -8.6D-15, -9.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.551674 1 Cr px 35 0.259455 1 Cr d 1
30 0.256965 1 Cr d 1 40 0.250020 1 Cr d 1
83 0.172876 2 Cr d 1 88 0.170390 2 Cr d 1
93 0.167155 2 Cr d 1 45 0.162436 1 Cr d 1
Vector 31 Occ=0.000000D+00 E=-3.287136D-02 Symmetry=b2
MO Center= -5.8D-15, 8.6D-15, -9.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.551674 1 Cr py 33 0.259455 1 Cr d -1
28 0.256965 1 Cr d -1 38 0.250020 1 Cr d -1
81 0.172876 2 Cr d -1 86 0.170390 2 Cr d -1
91 0.167155 2 Cr d -1 43 0.162436 1 Cr d -1
Vector 32 Occ=0.000000D+00 E=-8.801824D-03 Symmetry=a1
MO Center= -5.9D-17, -2.9D-16, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.762805 2 Cr s 8 0.705216 1 Cr s
7 0.357361 1 Cr s 79 0.335511 2 Cr pz
39 0.308809 1 Cr d 0 34 0.307139 1 Cr d 0
44 0.307064 1 Cr d 0 29 0.305622 1 Cr d 0
97 -0.290196 2 Cr d 0 60 -0.252132 2 Cr s
Vector 33 Occ=0.000000D+00 E= 3.195781D-02 Symmetry=a1
MO Center= -1.5D-15, -1.5D-15, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.025914 1 Cr pz 79 0.848628 2 Cr pz
61 0.535761 2 Cr s 59 0.170787 2 Cr s
Vector 34 Occ=0.000000D+00 E= 6.642435D-02 Symmetry=a1
MO Center= -1.2D-29, -2.0D-30, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.383847 2 Cr s 8 -8.705500 1 Cr s
79 -4.242453 2 Cr pz 26 -3.636441 1 Cr pz
7 -2.837465 1 Cr s 60 1.836096 2 Cr s
76 -0.614951 2 Cr pz 23 -0.584008 1 Cr pz
97 0.550503 2 Cr d 0 44 -0.330624 1 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.568390D-02 Symmetry=b1
MO Center= 1.6D-16, -1.1D-15, 4.2D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -2.162032 1 Cr px 77 2.149750 2 Cr px
45 0.545976 1 Cr d 1 98 0.484952 2 Cr d 1
35 0.194008 1 Cr d 1 30 0.187742 1 Cr d 1
88 0.181483 2 Cr d 1 83 0.176288 2 Cr d 1
Vector 36 Occ=0.000000D+00 E= 7.568390D-02 Symmetry=b2
MO Center= -9.5D-17, 4.2D-16, 4.2D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.162032 1 Cr py 78 -2.149750 2 Cr py
43 0.545976 1 Cr d -1 96 0.484952 2 Cr d -1
33 0.194008 1 Cr d -1 28 0.187742 1 Cr d -1
86 0.181483 2 Cr d -1 81 0.176288 2 Cr d -1
Vector 37 Occ=0.000000D+00 E= 8.257359D-02 Symmetry=a1
MO Center= -1.2D-30, -1.3D-30, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -3.863313 1 Cr s 60 2.869300 2 Cr s
26 -2.319701 1 Cr pz 7 1.421632 1 Cr s
61 1.008151 2 Cr s 44 -0.639776 1 Cr d 0
97 -0.344463 2 Cr d 0 6 -0.273370 1 Cr s
59 -0.246843 2 Cr s 23 -0.162480 1 Cr pz
Vector 38 Occ=0.000000D+00 E= 1.681211D-01 Symmetry=a1
MO Center= -1.6D-16, 2.0D-16, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.708368 2 Cr d 2 46 0.429673 1 Cr d 2
41 -0.180474 1 Cr d 2 94 -0.167609 2 Cr d 2
31 -0.152660 1 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.681211D-01 Symmetry=a2
MO Center= 3.3D-15, -1.9D-15, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.708368 2 Cr d -2 42 0.429673 1 Cr d -2
37 -0.180474 1 Cr d -2 90 -0.167609 2 Cr d -2
27 -0.152660 1 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.193115D-01 Symmetry=b2
MO Center= -1.9D-16, 1.6D-15, 2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.928602 2 Cr d -1 43 0.657554 1 Cr d -1
25 -0.531609 1 Cr py 75 0.176198 2 Cr py
38 -0.164085 1 Cr d -1
Vector 41 Occ=0.000000D+00 E= 2.193115D-01 Symmetry=b1
MO Center= 1.5D-15, -2.2D-16, 2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -0.928602 2 Cr d 1 45 0.657554 1 Cr d 1
24 0.531609 1 Cr px 74 -0.176198 2 Cr px
40 -0.164085 1 Cr d 1
Vector 42 Occ=0.000000D+00 E= 2.330118D-01 Symmetry=a1
MO Center= 3.0D-15, 2.5D-15, 1.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.194642 1 Cr s 7 1.132669 1 Cr s
97 -1.049568 2 Cr d 0 61 1.029509 2 Cr s
60 -0.808541 2 Cr s 44 0.789852 1 Cr d 0
26 -0.659608 1 Cr pz 23 0.563809 1 Cr pz
76 0.539812 2 Cr pz 79 -0.251279 2 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.482604D-01 Symmetry=a1
MO Center= 2.4D-15, 2.6D-15, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.253316 1 Cr d 2 99 1.124493 2 Cr d 2
41 0.180384 1 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.482605D-01 Symmetry=a2
MO Center= 3.4D-15, 2.0D-15, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.253316 1 Cr d -2 95 1.124493 2 Cr d -2
37 0.180384 1 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.786224D-01 Symmetry=b1
MO Center= -4.1D-15, -5.2D-16, 5.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.928537 2 Cr px 24 3.552642 1 Cr px
98 -2.143615 2 Cr d 1 45 -1.953007 1 Cr d 1
74 0.398725 2 Cr px 21 0.247184 1 Cr px
71 -0.207799 2 Cr px 40 0.179505 1 Cr d 1
Vector 46 Occ=0.000000D+00 E= 2.786224D-01 Symmetry=b2
MO Center= -4.2D-15, -3.5D-15, 5.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.928537 2 Cr py 25 -3.552642 1 Cr py
96 -2.143615 2 Cr d -1 43 -1.953007 1 Cr d -1
75 -0.398725 2 Cr py 22 -0.247184 1 Cr py
72 0.207799 2 Cr py 38 0.179505 1 Cr d -1
Vector 47 Occ=0.000000D+00 E= 3.037351D-01 Symmetry=b1
MO Center= 3.3D-16, 9.5D-16, -5.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.816615 1 Cr px 45 1.149008 1 Cr d 1
74 1.058714 2 Cr px 21 0.926365 1 Cr px
77 0.758455 2 Cr px 98 0.366225 2 Cr d 1
18 -0.324874 1 Cr px 71 -0.281292 2 Cr px
Vector 48 Occ=0.000000D+00 E= 3.037351D-01 Symmetry=b2
MO Center= -2.2D-15, -1.3D-15, -5.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.816615 1 Cr py 43 -1.149008 1 Cr d -1
75 1.058714 2 Cr py 22 0.926365 1 Cr py
78 0.758455 2 Cr py 96 -0.366225 2 Cr d -1
19 -0.324874 1 Cr py 72 -0.281292 2 Cr py
Vector 49 Occ=0.000000D+00 E= 3.041745D-01 Symmetry=a1
MO Center= 1.5D-16, 1.7D-16, 6.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -5.873175 1 Cr s 79 -5.731571 2 Cr pz
61 5.143285 2 Cr s 97 2.498238 2 Cr d 0
8 -2.436236 1 Cr s 44 1.583856 1 Cr d 0
23 -1.073976 1 Cr pz 26 0.777215 1 Cr pz
60 0.395733 2 Cr s 59 -0.301594 2 Cr s
Vector 50 Occ=0.000000D+00 E= 3.210723D-01 Symmetry=a1
MO Center= -1.2D-29, -4.4D-30, -6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -11.376663 1 Cr s 60 10.668660 2 Cr s
61 10.532847 2 Cr s 7 -8.942477 1 Cr s
26 -8.369329 1 Cr pz 79 -6.224031 2 Cr pz
44 -2.201711 1 Cr d 0 76 -1.712084 2 Cr pz
23 -1.264836 1 Cr pz 97 0.857202 2 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.761971D-01 Symmetry=a1
MO Center= 2.0D-16, -2.7D-16, -4.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -1.744524 1 Cr s 60 -1.609623 2 Cr s
44 1.378962 1 Cr d 0 97 1.359478 2 Cr d 0
26 1.065144 1 Cr pz 79 -1.060079 2 Cr pz
8 1.008697 1 Cr s 61 0.946303 2 Cr s
76 -0.809017 2 Cr pz 23 0.730110 1 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.138757D-01 Symmetry=b1
MO Center= -1.5D-15, -3.1D-16, -6.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.000914 2 Cr px 24 -1.944312 1 Cr px
98 1.886984 2 Cr d 1 45 1.882784 1 Cr d 1
21 -1.845518 1 Cr px 74 1.730630 2 Cr px
18 0.385056 1 Cr px 71 -0.337885 2 Cr px
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 2 1 4 3 9 10 8 7 6 5
overlap 0.956 0.956 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 12 11 13 16 17 14 15 18 19 20
overlap 0.761 0.761 0.962 0.930 0.930 0.930 0.930 0.962 0.967 0.967
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 26 27 25 23 24 30 31 28
overlap 0.963 0.970 0.728 0.728 0.969 0.728 0.728 0.915 0.915 0.915
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 32 33 34 35 36 37 38 39 41
overlap 0.915 0.956 0.989 0.881 0.992 0.992 0.880 0.969 0.969 0.993
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 45 46 48 47 49 50
overlap 0.993 0.991 0.974 0.974 0.809 0.809 0.807 0.807 0.791 0.795
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 58 57 59 60
overlap 0.998 0.993 0.993 0.998 0.945 0.945 0.989 0.989 0.945 0.945
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.867 0.989 0.989 0.867 0.997 0.997 0.999 0.999 0.999 0.912
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 73 72 74 75 76 77 78 79 80
overlap 0.912 0.912 0.912 0.994 0.997 0.997 0.994 0.999 0.999 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 85 84 90 91 88 89 86
overlap 0.866 0.866 0.991 0.862 0.862 0.787 0.787 0.902 0.902 0.787
alpha 91 92 93 94 95 96 97 98 99 100
beta 87 93 92 94 95 96 97 98 100 99
overlap 0.787 0.907 0.907 0.991 0.989 0.989 0.996 0.996 0.997 0.997
alpha 101 102 103 104 105 106
beta 102 101 103 104 105 106
overlap 0.997 0.997 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 1.3267 (Exact = 0.0000)
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
264.959430613365 0.000000000000 0.000000000000
0.000000000000 264.959430613365 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000023 4.217695 -4.217718 0.000000
2 2 0 0 -25.221830 -12.610916 -12.610914 0.000000
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -25.221830 -12.610916 -12.610914 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -22.110823 -72.269935 -72.269943 122.429055
Parallel integral file used 71 records with 0 large values
Line search:
step= 1.00 grad=-4.0D-08 hess= 2.0D-08 energy= -2088.388240 mode=accept
new step= 1.00 predicted energy= -2088.388240
--------
Step 3
--------
Geometry "geometry" -> "cr2"
----------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 cr 24.0000 0.00000000 0.00000000 -0.84512859
2 cr 24.0000 0.00000000 0.00000000 0.84512859
Atomic Mass
-----------
cr 51.940500
Effective nuclear repulsion energy (a.u.) 180.3311937734
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
NWChem DFT Module
-----------------
Cr2 dimer - Antiferromagnetic solution
The DFT is already converged
Total DFT energy = -2088.388239840545
NWChem DFT Gradient Module
--------------------------
Cr2 dimer - Antiferromagnetic solution
charge = 0.00
wavefunction = open shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 cr 0.000000 0.000000 -1.597061 0.000000 0.000000 -0.000003
2 cr 0.000000 0.000000 1.597061 0.000000 0.000000 0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 7.19 |
----------------------------------------
| WALL | 0.01 | 7.21 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -2088.38823984 -2.0D-08 0.00000 0.00000 0.00014 0.00025 79.2
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.69026 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -2088.38823984 -2.0D-08 0.00000 0.00000 0.00014 0.00025 79.2
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.69026 0.00000
Geometry "geometry" -> "cr2"
----------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 cr 24.0000 0.00000000 0.00000000 -0.84512859
2 cr 24.0000 0.00000000 0.00000000 0.84512859
Atomic Mass
-----------
cr 51.940500
Effective nuclear repulsion energy (a.u.) 180.3311937734
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.69026 -0.00974
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 cr | 1 cr | 3.19412 | 1.69026
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 61.4s wall: 64.3s
NWChem Input Module
-------------------
Cr2 dimer - Closed Shell solution
---------------------------------
NWChem Geometry Optimization
----------------------------
Cr2 dimer - Closed Shell solution
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 20
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1
Variables with the same non-blank name are constrained to be equal
Using old Hessian from previous optimization
--------
Step 0
--------
Geometry "geometry" -> "cr2"
----------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 cr 24.0000 0.00000000 0.00000000 -0.84512859
2 cr 24.0000 0.00000000 0.00000000 0.84512859
Atomic Mass
-----------
cr 51.940500
Effective nuclear repulsion energy (a.u.) 180.3311937734
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
NWChem DFT Module
-----------------
Cr2 dimer - Closed Shell solution
Caching 1-el integrals
itol2e modified to match energy
convergence criterion.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 106
number of shells: 38
Convergence on energy requested: 1.00D-09
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBEOP Method XC Functional
PerdewBurkeErnzerhof Exchange Functional 1.000
OP_PBE96 Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
cr 1.40 112 11.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Smearing applied: 0.10D-02 (hartree)
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-12
AO Gaussian exp screening on grid/accAOfunc: 21
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-10
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -2086.28906745
Time after variat. SCF: 75.5
Time prior to 1st pass: 75.5
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 42 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.390D+05 #integrals = 3.024D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 13 Max. recs in file = 111204
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.25658 T*S= -1.14E-03 nel(1)= 24.00 nel(2)= 24.00
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 13.47 13467009
Stack Space remaining (MW): 16.38 16382919
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2088.6305657284 -2.27D+03 1.34D-02 1.62D+01 78.3
1.34D-02 1.62D+01
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= 0.08861 T*S= -1.13E-03 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 2 -2087.5140193413 1.12D+00 2.03D-01 1.74D+00 78.8
2.03D-01 1.74D+00
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.14306 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 3 -2073.3711061954 1.41D+01 2.03D-01 1.89D+01 79.3
2.03D-01 1.89D+01
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.06353 T*S= -1.69E-04 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 4 -2088.3491183796 -1.50D+01 5.48D-03 9.84D-02 79.8
5.48D-03 9.84D-02
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.08772 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 5 -2088.2791450024 7.00D-02 1.91D-03 2.30D-01 80.3
1.91D-03 2.30D-01
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09487 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 6 -2088.3503318229 -7.12D-02 6.80D-04 7.42D-02 80.8
6.80D-04 7.42D-02
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.11883 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 7 -2088.3703502953 -2.00D-02 6.61D-04 1.86D-02 81.3
6.61D-04 1.86D-02
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.11843 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 8 -2088.3768659889 -6.52D-03 4.50D-05 3.12D-05 81.8
4.50D-05 3.12D-05
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.11842 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 9 -2088.3766830420 1.83D-04 4.69D-05 1.00D-03 82.3
4.69D-05 1.00D-03
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.11817 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 10 -2088.3768683951 -1.85D-04 1.11D-05 2.75D-05 82.9
1.11D-05 2.75D-05
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.11809 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 11 -2088.3768741663 -5.77D-06 2.25D-06 2.75D-07 83.4
2.25D-06 2.75D-07
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.11809 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 12 -2088.3768742570 -9.08D-08 1.08D-07 3.55D-10 83.9
1.08D-07 3.55D-10
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.11809 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 13 -2088.3768742571 -7.73D-11 5.80D-08 1.95D-10 84.4
5.80D-08 1.95D-10
Total DFT energy = -2088.376874257106
One electron energy = -3234.104552819800
Coulomb energy = 1062.142793183696
Exchange-Corr. energy = -96.746308394446
Nuclear repulsion energy = 180.331193773444
Numeric. integr. density = 48.000000202630
Total iterative time = 8.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.687860D+00 Symmetry=b2
MO Center= 8.1D-33, -3.2D-18, 1.6D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.551875 2 Cr py 19 -0.551874 1 Cr py
66 0.253848 2 Cr py 13 0.253848 1 Cr py
69 -0.227746 2 Cr py 16 -0.227746 1 Cr py
Vector 15 Occ=1.000000D+00 E=-1.687860D+00 Symmetry=b1
MO Center= -3.2D-18, 1.3D-32, 1.6D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.551875 2 Cr px 18 0.551874 1 Cr px
65 -0.253848 2 Cr px 12 -0.253848 1 Cr px
68 0.227746 2 Cr px 15 0.227746 1 Cr px
Vector 16 Occ=1.000000D+00 E=-1.656602D+00 Symmetry=b2
MO Center= 1.4D-33, 2.9D-19, -1.6D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.562492 1 Cr py 72 0.562491 2 Cr py
13 0.258858 1 Cr py 66 -0.258858 2 Cr py
16 -0.233600 1 Cr py 69 0.233600 2 Cr py
Vector 17 Occ=1.000000D+00 E=-1.656602D+00 Symmetry=b1
MO Center= 2.9D-19, 3.6D-33, -1.6D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.562492 1 Cr px 71 -0.562491 2 Cr px
12 -0.258858 1 Cr px 65 0.258858 2 Cr px
15 0.233600 1 Cr px 68 -0.233600 2 Cr px
Vector 18 Occ=1.000000D+00 E=-1.599892D+00 Symmetry=a1
MO Center= -2.4D-16, -2.0D-16, -4.4D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.580681 1 Cr pz 73 0.580681 2 Cr pz
14 -0.266136 1 Cr pz 67 -0.266136 2 Cr pz
17 0.241938 1 Cr pz 70 0.241937 2 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.179975D-01 Symmetry=b2
MO Center= -3.4D-32, 2.3D-16, 5.0D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.280215 2 Cr d -1 33 -0.280215 1 Cr d -1
81 0.269257 2 Cr d -1 28 -0.269257 1 Cr d -1
91 0.248544 2 Cr d -1 38 -0.248544 1 Cr d -1
Vector 20 Occ=1.000000D+00 E=-2.179975D-01 Symmetry=b1
MO Center= 2.3D-16, -3.1D-32, 5.0D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.280215 2 Cr d 1 35 -0.280215 1 Cr d 1
83 0.269257 2 Cr d 1 30 -0.269257 1 Cr d 1
93 0.248544 2 Cr d 1 40 -0.248544 1 Cr d 1
Vector 21 Occ=1.000000D+00 E=-2.105100D-01 Symmetry=a1
MO Center= -3.1D-16, -2.7D-16, 5.7D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -0.288665 2 Cr d 0 34 -0.288665 1 Cr d 0
82 -0.272232 2 Cr d 0 29 -0.272232 1 Cr d 0
92 -0.229117 2 Cr d 0 39 -0.229117 1 Cr d 0
7 0.154033 1 Cr s 60 0.154033 2 Cr s
Vector 22 Occ=1.000000D+00 E=-1.583135D-01 Symmetry=a1
MO Center= 1.6D-16, 2.0D-16, 3.4D-06, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.333701 2 Cr s 7 0.333699 1 Cr s
61 0.280161 2 Cr s 8 0.280160 1 Cr s
59 -0.261977 2 Cr s 6 -0.261977 1 Cr s
58 -0.198300 2 Cr s 5 -0.198300 1 Cr s
Vector 23 Occ=1.000000D+00 E=-1.493366D-01 Symmetry=a1
MO Center= -2.8D-16, -2.6D-16, 1.2D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.276422 2 Cr d 2 36 0.276421 1 Cr d 2
84 0.271836 2 Cr d 2 31 0.271835 1 Cr d 2
94 0.257828 2 Cr d 2 41 0.257828 1 Cr d 2
Vector 24 Occ=1.000000D+00 E=-1.493365D-01 Symmetry=a2
MO Center= -1.1D-15, -1.9D-16, 1.2D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.276422 2 Cr d -2 32 0.276421 1 Cr d -2
80 0.271836 2 Cr d -2 27 0.271835 1 Cr d -2
90 0.257828 2 Cr d -2 37 0.257828 1 Cr d -2
Vector 25 Occ=0.000000D+00 E=-8.395249D-02 Symmetry=a1
MO Center= -1.4D-15, -1.1D-15, -1.2D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.308008 1 Cr d 2 89 0.308008 2 Cr d 2
31 -0.303503 1 Cr d 2 84 0.303502 2 Cr d 2
41 -0.270525 1 Cr d 2 94 0.270525 2 Cr d 2
46 -0.163313 1 Cr d 2 99 0.163313 2 Cr d 2
Vector 26 Occ=0.000000D+00 E=-8.395240D-02 Symmetry=a2
MO Center= 7.0D-16, -9.2D-16, -1.2D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -0.308008 1 Cr d -2 85 0.308007 2 Cr d -2
27 -0.303503 1 Cr d -2 80 0.303502 2 Cr d -2
37 -0.270525 1 Cr d -2 90 0.270525 2 Cr d -2
42 -0.163313 1 Cr d -2 95 0.163313 2 Cr d -2
Vector 27 Occ=0.000000D+00 E=-8.387573D-02 Symmetry=a1
MO Center= -2.6D-27, 4.2D-27, -1.5D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.316082 1 Cr s 61 1.316082 2 Cr s
7 -0.591393 1 Cr s 60 0.591393 2 Cr s
6 0.181541 1 Cr s 59 -0.181540 2 Cr s
Vector 28 Occ=0.000000D+00 E=-4.908255D-02 Symmetry=b2
MO Center= 1.6D-16, 1.0D-15, 1.6D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.274088 2 Cr py 25 0.274079 1 Cr py
81 -0.268301 2 Cr d -1 28 -0.268300 1 Cr d -1
86 -0.268239 2 Cr d -1 33 -0.268238 1 Cr d -1
91 -0.254045 2 Cr d -1 38 -0.254044 1 Cr d -1
96 -0.152528 2 Cr d -1 43 -0.152527 1 Cr d -1
Vector 29 Occ=0.000000D+00 E=-4.908255D-02 Symmetry=b1
MO Center= 7.5D-16, 1.3D-15, 1.6D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.274088 2 Cr px 24 0.274079 1 Cr px
83 0.268301 2 Cr d 1 30 0.268300 1 Cr d 1
88 0.268239 2 Cr d 1 35 0.268238 1 Cr d 1
93 0.254045 2 Cr d 1 40 0.254044 1 Cr d 1
98 0.152528 2 Cr d 1 45 0.152527 1 Cr d 1
Vector 30 Occ=0.000000D+00 E=-4.471662D-02 Symmetry=b2
MO Center= 4.8D-16, -2.7D-16, -1.6D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.478062 1 Cr py 78 -0.478057 2 Cr py
Vector 31 Occ=0.000000D+00 E=-4.471662D-02 Symmetry=b1
MO Center= -2.1D-16, -1.3D-16, -1.6D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.478062 1 Cr px 77 0.478057 2 Cr px
Vector 32 Occ=0.000000D+00 E=-2.148187D-02 Symmetry=a1
MO Center= -1.4D-16, -3.1D-16, -1.5D-07, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.606581 2 Cr s 8 0.606581 1 Cr s
29 0.284087 1 Cr d 0 82 -0.284087 2 Cr d 0
39 0.283210 1 Cr d 0 92 -0.283210 2 Cr d 0
34 0.282501 1 Cr d 0 87 -0.282501 2 Cr d 0
97 -0.279115 2 Cr d 0 44 0.279115 1 Cr d 0
Vector 33 Occ=0.000000D+00 E= 3.005257D-02 Symmetry=a1
MO Center= 2.7D-30, 2.4D-30, -1.3D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -0.940889 2 Cr pz 26 0.940889 1 Cr pz
8 -0.274477 1 Cr s 61 -0.274475 2 Cr s
59 -0.152299 2 Cr s 6 -0.152299 1 Cr s
Vector 34 Occ=0.000000D+00 E= 6.588249D-02 Symmetry=a1
MO Center= -7.5D-30, -8.5D-30, 5.7D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -9.327295 2 Cr s 8 9.327288 1 Cr s
79 4.057483 2 Cr pz 26 4.057477 1 Cr pz
7 2.413847 1 Cr s 60 -2.413837 2 Cr s
76 0.620439 2 Cr pz 23 0.620439 1 Cr pz
97 -0.468876 2 Cr d 0 44 0.468874 1 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.169784D-02 Symmetry=b2
MO Center= -1.0D-15, -4.9D-17, -1.1D-07, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -2.123697 1 Cr py 78 2.123697 2 Cr py
43 -0.484645 1 Cr d -1 96 -0.484645 2 Cr d -1
86 -0.178818 2 Cr d -1 33 -0.178818 1 Cr d -1
81 -0.173596 2 Cr d -1 28 -0.173596 1 Cr d -1
Vector 36 Occ=0.000000D+00 E= 7.169784D-02 Symmetry=b1
MO Center= 6.3D-16, -5.5D-16, -1.1D-07, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -2.123697 1 Cr px 77 2.123697 2 Cr px
45 0.484645 1 Cr d 1 98 0.484645 2 Cr d 1
88 0.178818 2 Cr d 1 35 0.178818 1 Cr d 1
83 0.173596 2 Cr d 1 30 0.173596 1 Cr d 1
Vector 37 Occ=0.000000D+00 E= 8.082597D-02 Symmetry=a1
MO Center= -8.6D-31, -9.3D-31, -5.3D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.187410 2 Cr s 7 2.187396 1 Cr s
8 -1.466146 1 Cr s 61 -1.466097 2 Cr s
26 -1.215322 1 Cr pz 79 1.215300 2 Cr pz
44 -0.493221 1 Cr d 0 97 -0.493218 2 Cr d 0
6 -0.262745 1 Cr s 59 -0.262745 2 Cr s
Vector 38 Occ=0.000000D+00 E= 1.665923D-01 Symmetry=a1
MO Center= 1.1D-15, 1.4D-15, 1.3D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -0.574897 2 Cr d 2 46 -0.574896 1 Cr d 2
94 0.167585 2 Cr d 2 41 0.167584 1 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.665923D-01 Symmetry=a2
MO Center= -1.2D-15, 2.1D-15, 1.3D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.574897 2 Cr d -2 42 0.574896 1 Cr d -2
90 -0.167585 2 Cr d -2 37 -0.167584 1 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.176102D-01 Symmetry=b1
MO Center= 9.1D-17, -2.7D-16, -5.7D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.791120 2 Cr d 1 45 -0.791117 1 Cr d 1
24 -0.295860 1 Cr px 77 -0.295855 2 Cr px
Vector 41 Occ=0.000000D+00 E= 2.176102D-01 Symmetry=b2
MO Center= -2.8D-16, 1.8D-16, -5.7D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.791120 2 Cr d -1 43 -0.791117 1 Cr d -1
25 0.295860 1 Cr py 78 0.295855 2 Cr py
Vector 42 Occ=0.000000D+00 E= 2.290557D-01 Symmetry=a1
MO Center= 2.7D-15, 1.6D-15, 3.6D-07, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.282460 1 Cr s 61 -1.282458 2 Cr s
97 0.906191 2 Cr d 0 44 -0.906189 1 Cr d 0
7 -0.859136 1 Cr s 60 0.859133 2 Cr s
26 0.556652 1 Cr pz 79 0.556648 2 Cr pz
76 -0.534489 2 Cr pz 23 -0.534489 1 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.454031D-01 Symmetry=a1
MO Center= -3.0D-15, -1.1D-15, -1.3D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.197803 1 Cr d 2 99 -1.197802 2 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.454031D-01 Symmetry=a2
MO Center= 2.4D-15, 5.7D-15, -1.3D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.197803 1 Cr d -2 95 1.197802 2 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.778755D-01 Symmetry=b2
MO Center= -2.4D-15, -1.1D-15, 4.5D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.971103 2 Cr py 25 3.971100 1 Cr py
96 2.178632 2 Cr d -1 43 2.178631 1 Cr d -1
38 -0.163468 1 Cr d -1 91 -0.163467 2 Cr d -1
Vector 46 Occ=0.000000D+00 E= 2.778755D-01 Symmetry=b1
MO Center= 8.9D-16, -5.6D-15, 4.5D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.971103 2 Cr px 24 3.971100 1 Cr px
98 -2.178632 2 Cr d 1 45 -2.178631 1 Cr d 1
40 0.163468 1 Cr d 1 93 0.163467 2 Cr d 1
Vector 47 Occ=0.000000D+00 E= 2.995802D-01 Symmetry=b1
MO Center= -9.7D-16, -1.6D-15, -4.7D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -1.043404 2 Cr px 21 -1.043404 1 Cr px
24 0.562504 1 Cr px 77 0.562485 2 Cr px
45 -0.406490 1 Cr d 1 98 0.406479 2 Cr d 1
18 0.315914 1 Cr px 71 0.315913 2 Cr px
Vector 48 Occ=0.000000D+00 E= 2.995802D-01 Symmetry=b2
MO Center= 1.6D-15, -1.4D-15, -4.7D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -1.043404 2 Cr py 22 -1.043404 1 Cr py
25 0.562504 1 Cr py 78 0.562485 2 Cr py
43 0.406490 1 Cr d -1 96 -0.406479 2 Cr d -1
19 0.315914 1 Cr py 72 0.315913 2 Cr py
Vector 49 Occ=0.000000D+00 E= 3.031189D-01 Symmetry=a1
MO Center= 1.3D-16, -2.1D-16, 1.0D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -3.427926 2 Cr pz 26 3.427850 1 Cr pz
7 -2.867124 1 Cr s 60 -2.867026 2 Cr s
97 2.136497 2 Cr d 0 44 2.136483 1 Cr d 0
61 1.414193 2 Cr s 8 1.414077 1 Cr s
23 -0.700217 1 Cr pz 76 0.700203 2 Cr pz
Vector 50 Occ=0.000000D+00 E= 3.169959D-01 Symmetry=a1
MO Center= 1.8D-17, 2.0D-17, -1.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.605338 1 Cr s 61 -11.605324 2 Cr s
60 -10.266423 2 Cr s 7 10.266395 1 Cr s
26 7.705670 1 Cr pz 79 7.705636 2 Cr pz
44 1.600920 1 Cr d 0 97 -1.600898 2 Cr d 0
76 1.534964 2 Cr pz 23 1.534957 1 Cr pz
Vector 51 Occ=0.000000D+00 E= 3.740624D-01 Symmetry=a1
MO Center= -1.5D-16, -7.1D-17, -8.6D-07, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.709488 1 Cr s 60 1.709480 2 Cr s
97 -1.396317 2 Cr d 0 44 -1.396316 1 Cr d 0
79 1.104298 2 Cr pz 26 -1.104293 1 Cr pz
61 -0.993284 2 Cr s 8 -0.993276 1 Cr s
76 0.760515 2 Cr pz 23 -0.760514 1 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.098404D-01 Symmetry=b1
MO Center= -4.3D-16, -1.9D-16, -4.0D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -1.999982 2 Cr px 24 1.999981 1 Cr px
45 -1.902364 1 Cr d 1 98 -1.902364 2 Cr d 1
21 1.789211 1 Cr px 74 -1.789211 2 Cr px
18 -0.359381 1 Cr px 71 0.359381 2 Cr px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.687860D+00 Symmetry=b2
MO Center= 1.2D-32, -3.2D-18, 1.6D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.551875 2 Cr py 19 -0.551874 1 Cr py
66 0.253848 2 Cr py 13 0.253848 1 Cr py
69 -0.227746 2 Cr py 16 -0.227746 1 Cr py
Vector 15 Occ=1.000000D+00 E=-1.687860D+00 Symmetry=b1
MO Center= -3.2D-18, 3.0D-33, 1.6D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.551875 2 Cr px 18 0.551874 1 Cr px
65 -0.253848 2 Cr px 12 -0.253848 1 Cr px
68 0.227746 2 Cr px 15 0.227746 1 Cr px
Vector 16 Occ=1.000000D+00 E=-1.656602D+00 Symmetry=b2
MO Center= 4.8D-33, 2.9D-19, -1.6D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.562492 1 Cr py 72 0.562491 2 Cr py
13 0.258858 1 Cr py 66 -0.258858 2 Cr py
16 -0.233600 1 Cr py 69 0.233600 2 Cr py
Vector 17 Occ=1.000000D+00 E=-1.656602D+00 Symmetry=b1
MO Center= 2.9D-19, 6.9D-34, -1.6D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.562492 1 Cr px 71 0.562491 2 Cr px
12 0.258858 1 Cr px 65 -0.258858 2 Cr px
15 -0.233600 1 Cr px 68 0.233600 2 Cr px
Vector 18 Occ=1.000000D+00 E=-1.599892D+00 Symmetry=a1
MO Center= -3.1D-16, -2.0D-16, -4.4D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.580681 1 Cr pz 73 0.580681 2 Cr pz
14 -0.266136 1 Cr pz 67 -0.266136 2 Cr pz
17 0.241938 1 Cr pz 70 0.241937 2 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.179975D-01 Symmetry=b1
MO Center= 2.3D-16, -3.5D-32, 5.0D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.280215 2 Cr d 1 35 0.280215 1 Cr d 1
83 -0.269257 2 Cr d 1 30 0.269257 1 Cr d 1
93 -0.248544 2 Cr d 1 40 0.248544 1 Cr d 1
Vector 20 Occ=1.000000D+00 E=-2.179975D-01 Symmetry=b2
MO Center= -3.2D-32, 2.3D-16, 5.0D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.280215 2 Cr d -1 33 0.280215 1 Cr d -1
81 -0.269257 2 Cr d -1 28 0.269257 1 Cr d -1
91 -0.248544 2 Cr d -1 38 0.248544 1 Cr d -1
Vector 21 Occ=1.000000D+00 E=-2.105100D-01 Symmetry=a1
MO Center= -3.4D-16, -3.4D-16, 5.7D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -0.288665 2 Cr d 0 34 -0.288665 1 Cr d 0
82 -0.272232 2 Cr d 0 29 -0.272232 1 Cr d 0
92 -0.229117 2 Cr d 0 39 -0.229117 1 Cr d 0
7 0.154033 1 Cr s 60 0.154033 2 Cr s
Vector 22 Occ=1.000000D+00 E=-1.583135D-01 Symmetry=a1
MO Center= 1.8D-16, 1.8D-16, 3.4D-06, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.333701 2 Cr s 7 0.333699 1 Cr s
61 0.280161 2 Cr s 8 0.280160 1 Cr s
59 -0.261977 2 Cr s 6 -0.261977 1 Cr s
58 -0.198300 2 Cr s 5 -0.198300 1 Cr s
Vector 23 Occ=1.000000D+00 E=-1.493366D-01 Symmetry=a1
MO Center= -4.5D-16, -1.0D-15, 1.2D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -0.276422 2 Cr d 2 36 -0.276421 1 Cr d 2
84 -0.271836 2 Cr d 2 31 -0.271835 1 Cr d 2
94 -0.257828 2 Cr d 2 41 -0.257828 1 Cr d 2
Vector 24 Occ=1.000000D+00 E=-1.493365D-01 Symmetry=a2
MO Center= -1.9D-16, -3.8D-16, 1.2D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.276422 2 Cr d -2 32 0.276421 1 Cr d -2
80 0.271836 2 Cr d -2 27 0.271835 1 Cr d -2
90 0.257828 2 Cr d -2 37 0.257828 1 Cr d -2
Vector 25 Occ=0.000000D+00 E=-8.395249D-02 Symmetry=a1
MO Center= -1.5D-15, -1.1D-15, -1.2D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.308008 1 Cr d 2 89 0.308008 2 Cr d 2
31 -0.303503 1 Cr d 2 84 0.303502 2 Cr d 2
41 -0.270525 1 Cr d 2 94 0.270525 2 Cr d 2
46 -0.163313 1 Cr d 2 99 0.163313 2 Cr d 2
Vector 26 Occ=0.000000D+00 E=-8.395240D-02 Symmetry=a2
MO Center= -1.3D-15, 7.7D-17, -1.2D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.308008 1 Cr d -2 85 -0.308007 2 Cr d -2
27 0.303503 1 Cr d -2 80 -0.303502 2 Cr d -2
37 0.270525 1 Cr d -2 90 -0.270525 2 Cr d -2
42 0.163313 1 Cr d -2 95 -0.163313 2 Cr d -2
Vector 27 Occ=0.000000D+00 E=-8.387573D-02 Symmetry=a1
MO Center= 5.3D-16, 5.2D-16, -1.5D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.316082 1 Cr s 61 1.316082 2 Cr s
7 -0.591393 1 Cr s 60 0.591393 2 Cr s
6 0.181541 1 Cr s 59 -0.181540 2 Cr s
Vector 28 Occ=0.000000D+00 E=-4.908255D-02 Symmetry=b1
MO Center= 2.1D-15, 4.0D-17, 1.6D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.274088 2 Cr px 24 0.274079 1 Cr px
83 0.268301 2 Cr d 1 30 0.268300 1 Cr d 1
88 0.268239 2 Cr d 1 35 0.268238 1 Cr d 1
93 0.254045 2 Cr d 1 40 0.254044 1 Cr d 1
98 0.152528 2 Cr d 1 45 0.152527 1 Cr d 1
Vector 29 Occ=0.000000D+00 E=-4.908255D-02 Symmetry=b2
MO Center= 1.1D-15, 2.1D-15, 1.6D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.274088 2 Cr py 25 -0.274079 1 Cr py
81 0.268301 2 Cr d -1 28 0.268300 1 Cr d -1
86 0.268239 2 Cr d -1 33 0.268238 1 Cr d -1
91 0.254045 2 Cr d -1 38 0.254044 1 Cr d -1
96 0.152528 2 Cr d -1 43 0.152527 1 Cr d -1
Vector 30 Occ=0.000000D+00 E=-4.471662D-02 Symmetry=b2
MO Center= -1.3D-16, 3.5D-16, -1.6D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.478062 1 Cr py 78 0.478057 2 Cr py
Vector 31 Occ=0.000000D+00 E=-4.471662D-02 Symmetry=b1
MO Center= 3.3D-17, 1.0D-16, -1.6D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.478062 1 Cr px 77 -0.478057 2 Cr px
Vector 32 Occ=0.000000D+00 E=-2.148187D-02 Symmetry=a1
MO Center= -2.9D-16, -1.1D-16, -1.5D-07, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.606581 2 Cr s 8 0.606581 1 Cr s
29 0.284087 1 Cr d 0 82 -0.284087 2 Cr d 0
39 0.283210 1 Cr d 0 92 -0.283210 2 Cr d 0
34 0.282501 1 Cr d 0 87 -0.282501 2 Cr d 0
97 -0.279115 2 Cr d 0 44 0.279115 1 Cr d 0
Vector 33 Occ=0.000000D+00 E= 3.005257D-02 Symmetry=a1
MO Center= -1.5D-15, -1.6D-15, -1.3D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -0.940889 2 Cr pz 26 0.940889 1 Cr pz
8 -0.274477 1 Cr s 61 -0.274475 2 Cr s
59 -0.152299 2 Cr s 6 -0.152299 1 Cr s
Vector 34 Occ=0.000000D+00 E= 6.588249D-02 Symmetry=a1
MO Center= 4.8D-15, 4.8D-15, 5.7D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 9.327295 2 Cr s 8 -9.327288 1 Cr s
79 -4.057483 2 Cr pz 26 -4.057477 1 Cr pz
7 -2.413847 1 Cr s 60 2.413837 2 Cr s
76 -0.620439 2 Cr pz 23 -0.620439 1 Cr pz
97 0.468876 2 Cr d 0 44 -0.468874 1 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.169784D-02 Symmetry=b2
MO Center= -6.8D-17, -9.2D-15, -1.1D-07, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.123697 1 Cr py 78 -2.123697 2 Cr py
43 0.484645 1 Cr d -1 96 0.484645 2 Cr d -1
86 0.178818 2 Cr d -1 33 0.178818 1 Cr d -1
81 0.173596 2 Cr d -1 28 0.173596 1 Cr d -1
Vector 36 Occ=0.000000D+00 E= 7.169784D-02 Symmetry=b1
MO Center= -8.6D-15, -2.5D-16, -1.1D-07, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.123697 1 Cr px 77 -2.123697 2 Cr px
45 -0.484645 1 Cr d 1 98 -0.484645 2 Cr d 1
88 -0.178818 2 Cr d 1 35 -0.178818 1 Cr d 1
83 -0.173596 2 Cr d 1 30 -0.173596 1 Cr d 1
Vector 37 Occ=0.000000D+00 E= 8.082597D-02 Symmetry=a1
MO Center= -6.1D-31, -7.6D-31, -5.3D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -2.187410 2 Cr s 7 -2.187396 1 Cr s
8 1.466146 1 Cr s 61 1.466097 2 Cr s
26 1.215322 1 Cr pz 79 -1.215300 2 Cr pz
44 0.493221 1 Cr d 0 97 0.493218 2 Cr d 0
6 0.262745 1 Cr s 59 0.262745 2 Cr s
Vector 38 Occ=0.000000D+00 E= 1.665923D-01 Symmetry=a1
MO Center= 1.9D-16, 6.3D-16, 1.3D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.574897 2 Cr d 2 46 0.574896 1 Cr d 2
94 -0.167585 2 Cr d 2 41 -0.167584 1 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.665923D-01 Symmetry=a2
MO Center= -5.6D-16, 1.2D-15, 1.3D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.574897 2 Cr d -2 42 -0.574896 1 Cr d -2
90 0.167585 2 Cr d -2 37 0.167584 1 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.176102D-01 Symmetry=b1
MO Center= 1.5D-15, -2.2D-16, -5.7D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -0.791120 2 Cr d 1 45 0.791117 1 Cr d 1
24 0.295860 1 Cr px 77 0.295855 2 Cr px
Vector 41 Occ=0.000000D+00 E= 2.176102D-01 Symmetry=b2
MO Center= 6.2D-17, 1.7D-15, -5.7D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.791120 2 Cr d -1 43 -0.791117 1 Cr d -1
25 0.295860 1 Cr py 78 0.295855 2 Cr py
Vector 42 Occ=0.000000D+00 E= 2.290557D-01 Symmetry=a1
MO Center= 2.3D-15, 2.4D-15, 3.6D-07, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.282460 1 Cr s 61 1.282458 2 Cr s
97 -0.906191 2 Cr d 0 44 0.906189 1 Cr d 0
7 0.859136 1 Cr s 60 -0.859133 2 Cr s
26 -0.556652 1 Cr pz 79 -0.556648 2 Cr pz
76 0.534489 2 Cr pz 23 0.534489 1 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.454031D-01 Symmetry=a1
MO Center= 4.5D-16, 3.0D-16, -1.3D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.197803 1 Cr d 2 99 1.197802 2 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.454031D-01 Symmetry=a2
MO Center= 2.4D-15, 2.7D-15, -1.3D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.197803 1 Cr d -2 95 -1.197802 2 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.778755D-01 Symmetry=b2
MO Center= -2.4D-15, 2.6D-16, 4.5D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.971103 2 Cr py 25 3.971100 1 Cr py
96 2.178632 2 Cr d -1 43 2.178631 1 Cr d -1
38 -0.163468 1 Cr d -1 91 -0.163467 2 Cr d -1
Vector 46 Occ=0.000000D+00 E= 2.778755D-01 Symmetry=b1
MO Center= 2.1D-16, -2.4D-15, 4.5D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.971103 2 Cr px 24 -3.971100 1 Cr px
98 2.178632 2 Cr d 1 45 2.178631 1 Cr d 1
40 -0.163468 1 Cr d 1 93 -0.163467 2 Cr d 1
Vector 47 Occ=0.000000D+00 E= 2.995802D-01 Symmetry=b1
MO Center= 6.2D-17, -9.2D-16, -4.7D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -1.043404 2 Cr px 21 -1.043404 1 Cr px
24 0.562504 1 Cr px 77 0.562485 2 Cr px
45 -0.406490 1 Cr d 1 98 0.406479 2 Cr d 1
18 0.315914 1 Cr px 71 0.315913 2 Cr px
Vector 48 Occ=0.000000D+00 E= 2.995802D-01 Symmetry=b2
MO Center= 5.7D-16, -6.4D-16, -4.7D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -1.043404 2 Cr py 22 -1.043404 1 Cr py
25 0.562504 1 Cr py 78 0.562485 2 Cr py
43 0.406490 1 Cr d -1 96 -0.406479 2 Cr d -1
19 0.315914 1 Cr py 72 0.315913 2 Cr py
Vector 49 Occ=0.000000D+00 E= 3.031189D-01 Symmetry=a1
MO Center= -3.0D-16, -2.1D-16, 1.0D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.427926 2 Cr pz 26 -3.427850 1 Cr pz
7 2.867124 1 Cr s 60 2.867026 2 Cr s
97 -2.136497 2 Cr d 0 44 -2.136483 1 Cr d 0
61 -1.414193 2 Cr s 8 -1.414077 1 Cr s
23 0.700217 1 Cr pz 76 -0.700203 2 Cr pz
Vector 50 Occ=0.000000D+00 E= 3.169959D-01 Symmetry=a1
MO Center= -1.9D-29, -2.2D-29, -1.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.605338 1 Cr s 61 -11.605324 2 Cr s
60 -10.266423 2 Cr s 7 10.266395 1 Cr s
26 7.705670 1 Cr pz 79 7.705636 2 Cr pz
44 1.600920 1 Cr d 0 97 -1.600898 2 Cr d 0
76 1.534964 2 Cr pz 23 1.534957 1 Cr pz
Vector 51 Occ=0.000000D+00 E= 3.740624D-01 Symmetry=a1
MO Center= -3.2D-16, -8.9D-16, -8.6D-07, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.709488 1 Cr s 60 1.709480 2 Cr s
97 -1.396317 2 Cr d 0 44 -1.396316 1 Cr d 0
79 1.104298 2 Cr pz 26 -1.104293 1 Cr pz
61 -0.993284 2 Cr s 8 -0.993276 1 Cr s
76 0.760515 2 Cr pz 23 -0.760514 1 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.098404D-01 Symmetry=b1
MO Center= -2.8D-16, -2.2D-16, -4.0D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -1.999982 2 Cr px 24 1.999981 1 Cr px
45 -1.902364 1 Cr d 1 98 -1.902364 2 Cr d 1
21 1.789211 1 Cr px 74 -1.789211 2 Cr px
18 -0.359381 1 Cr px 71 0.359381 2 Cr px
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 20 19
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 29 28 30
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 69 68 71
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 93 92 94 95 96 97 98 100 99
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 101 102 103 104 105 106
beta 102 101 103 104 105 106
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 0.0000 (Exact = 0.0000)
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
264.959430613365 0.000000000000 0.000000000000
0.000000000000 264.959430613365 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000028 -0.000014 -0.000014 0.000000
2 2 0 0 -25.452295 -12.726148 -12.726148 0.000000
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -25.452295 -12.726148 -12.726148 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -21.642329 -72.035692 -72.035692 122.429055
Parallel integral file used 72 records with 0 large values
NWChem DFT Gradient Module
--------------------------
Cr2 dimer - Closed Shell solution
charge = 0.00
wavefunction = open shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 cr 0.000000 0.000000 -1.597061 0.000000 0.000000 -0.070616
2 cr 0.000000 0.000000 1.597061 0.000000 0.000000 0.070616
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 7.21 |
----------------------------------------
| WALL | 0.04 | 7.21 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -2088.37687426 0.0D+00 0.07062 0.07062 0.00000 0.00000 97.4
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.69026 0.07062
Restricting large step in mode 1 eval= 1.7D-01 step=-4.1D-01 new=-3.0D-01
NWChem DFT Module
-----------------
Cr2 dimer - Closed Shell solution
Caching 1-el integrals
itol2e modified to match energy
convergence criterion.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 106
number of shells: 38
Convergence on energy requested: 1.00D-09
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBEOP Method XC Functional
PerdewBurkeErnzerhof Exchange Functional 1.000
OP_PBE96 Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
cr 1.40 112 10.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Smearing applied: 0.10D-02 (hartree)
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-12
AO Gaussian exp screening on grid/accAOfunc: 21
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-10
Loading old vectors from job with title :
Cr2 dimer - Closed Shell solution
Symmetry analysis of molecular orbitals - initial alpha
-------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 a1
6 a1 7 b2 8 b1 9 b1 10 b2
11 a1 12 a1 13 a1 14 b2 15 b1
16 b2 17 b1 18 a1 19 b2 20 b1
21 a1 22 a1 23 a1 24 a2 25 a1
26 a2 27 a1 28 b2 29 b1 30 b2
31 b1 32 a1 33 a1 34 a1
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 a1
6 a1 7 b1 8 b2 9 b1 10 b2
11 a1 12 a1 13 a1 14 b2 15 b1
16 b2 17 b1 18 a1 19 b1 20 b2
21 a1 22 a1 23 a1 24 a2 25 a1
26 a2 27 a1 28 b1 29 b2 30 b2
31 b1 32 a1 33 a1 34 a1
Time after variat. SCF: 92.5
sigma= .10D-02 eFermi= 0.00000 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
Time prior to 1st pass: 92.5
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 42 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.456D+05 #integrals = 3.099D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 13 Max. recs in file = 111204
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.12480 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 13.47 13467009
Stack Space remaining (MW): 16.38 16382801
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2088.3600226262 -2.29D+03 1.37D-03 3.33D-02 95.4
1.37D-03 3.33D-02
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.11242 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 2 -2088.3688283924 -8.81D-03 1.00D-03 2.38D-02 95.9
1.00D-03 2.38D-02
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.08832 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 3 -2088.3709901022 -2.16D-03 4.95D-04 1.70D-02 96.5
4.95D-04 1.70D-02
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.08818 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 4 -2088.3752448848 -4.25D-03 3.81D-04 9.36D-04 97.0
3.81D-04 9.36D-04
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.08804 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 5 -2088.3636202443 1.16D-02 3.43D-04 6.12D-02 97.6
3.43D-04 6.12D-02
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.08801 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 6 -2088.3754237873 -1.18D-02 1.03D-05 8.58D-06 98.1
1.03D-05 8.58D-06
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.08806 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 7 -2088.3754259142 -2.13D-06 3.35D-06 2.18D-07 98.6
3.35D-06 2.18D-07
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.08805 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 8 -2088.3754260003 -8.61D-08 7.28D-07 3.72D-09 99.2
7.28D-07 3.72D-09
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.08805 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 9 -2088.3754259994 8.49D-10 4.15D-07 9.06D-09 99.7
4.15D-07 9.06D-09
Total DFT energy = -2088.375425999436
One electron energy = -3270.917901659090
Coulomb energy = 1080.402247560088
Exchange-Corr. energy = -96.883799235854
Nuclear repulsion energy = 199.024027335421
Numeric. integr. density = 48.000000787058
Total iterative time = 7.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.711966D+00 Symmetry=b1
MO Center= -9.3D-18, -4.6D-33, 2.1D-07, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.547521 2 Cr px 18 -0.547521 1 Cr px
65 0.251487 2 Cr px 12 0.251487 1 Cr px
68 -0.224491 2 Cr px 15 -0.224491 1 Cr px
Vector 15 Occ=1.000000D+00 E=-1.711966D+00 Symmetry=b2
MO Center= 1.2D-33, -9.2D-18, 2.1D-07, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.547521 2 Cr py 19 -0.547521 1 Cr py
66 0.251487 2 Cr py 13 0.251487 1 Cr py
69 -0.224491 2 Cr py 16 -0.224491 1 Cr py
Vector 16 Occ=1.000000D+00 E=-1.650743D+00 Symmetry=b2
MO Center= -1.3D-33, 1.3D-18, -1.9D-07, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.566091 1 Cr py 72 0.566091 2 Cr py
13 0.259922 1 Cr py 66 -0.259922 2 Cr py
16 -0.234480 1 Cr py 69 0.234480 2 Cr py
Vector 17 Occ=1.000000D+00 E=-1.650743D+00 Symmetry=b1
MO Center= 1.3D-18, 4.9D-33, -1.9D-07, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.566091 1 Cr px 71 -0.566091 2 Cr px
12 -0.259922 1 Cr px 65 0.259922 2 Cr px
15 0.234480 1 Cr px 68 -0.234480 2 Cr px
Vector 18 Occ=1.000000D+00 E=-1.549831D+00 Symmetry=a1
MO Center= -2.3D-16, -2.2D-16, -1.2D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.592067 1 Cr pz 73 -0.592067 2 Cr pz
14 0.269938 1 Cr pz 67 0.269938 2 Cr pz
17 -0.246823 1 Cr pz 70 -0.246823 2 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.561317D-01 Symmetry=b2
MO Center= -2.6D-32, 2.3D-16, 1.6D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.288851 2 Cr d -1 33 -0.288851 1 Cr d -1
81 0.272437 2 Cr d -1 28 -0.272437 1 Cr d -1
91 0.239181 2 Cr d -1 38 -0.239181 1 Cr d -1
Vector 20 Occ=1.000000D+00 E=-2.561317D-01 Symmetry=b1
MO Center= 2.3D-16, -2.1D-32, 1.6D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.288851 2 Cr d 1 35 0.288851 1 Cr d 1
83 -0.272437 2 Cr d 1 30 0.272437 1 Cr d 1
93 -0.239181 2 Cr d 1 40 0.239181 1 Cr d 1
Vector 21 Occ=1.000000D+00 E=-2.471467D-01 Symmetry=a1
MO Center= -3.6D-16, -3.5D-16, 1.7D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -0.282620 2 Cr d 0 34 -0.282620 1 Cr d 0
82 -0.262804 2 Cr d 0 29 -0.262804 1 Cr d 0
92 -0.203149 2 Cr d 0 39 -0.203149 1 Cr d 0
7 0.200603 1 Cr s 60 0.200603 2 Cr s
Vector 22 Occ=1.000000D+00 E=-1.716463D-01 Symmetry=a1
MO Center= 6.1D-16, -3.9D-16, 2.9D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -0.275166 2 Cr d 2 36 -0.275166 1 Cr d 2
84 -0.269063 2 Cr d 2 31 -0.269063 1 Cr d 2
94 -0.257439 2 Cr d 2 41 -0.257439 1 Cr d 2
Vector 23 Occ=1.000000D+00 E=-1.716462D-01 Symmetry=a2
MO Center= -3.4D-16, -1.5D-15, 2.9D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.275166 2 Cr d -2 32 0.275166 1 Cr d -2
80 0.269063 2 Cr d -2 27 0.269063 1 Cr d -2
90 0.257439 2 Cr d -2 37 0.257439 1 Cr d -2
Vector 24 Occ=1.000000D+00 E=-1.505514D-01 Symmetry=a1
MO Center= 1.9D-16, 2.1D-16, 2.1D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.299937 2 Cr s 8 0.299935 1 Cr s
60 0.294526 2 Cr s 7 0.294526 1 Cr s
59 -0.262409 2 Cr s 6 -0.262408 1 Cr s
58 -0.185826 2 Cr s 5 -0.185826 1 Cr s
Vector 25 Occ=0.000000D+00 E=-8.026192D-02 Symmetry=a1
MO Center= 1.2D-17, 1.2D-17, -1.2D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.566892 1 Cr s 61 -1.566892 2 Cr s
7 0.737081 1 Cr s 60 -0.737081 2 Cr s
26 0.177690 1 Cr pz 79 0.177689 2 Cr pz
6 -0.172933 1 Cr s 59 0.172932 2 Cr s
Vector 26 Occ=0.000000D+00 E=-7.610956D-02 Symmetry=a2
MO Center= 3.7D-18, 6.0D-18, -2.8D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.311160 1 Cr d -2 85 -0.311159 2 Cr d -2
27 0.306757 1 Cr d -2 80 -0.306757 2 Cr d -2
37 0.276222 1 Cr d -2 90 -0.276222 2 Cr d -2
42 0.174464 1 Cr d -2 95 -0.174464 2 Cr d -2
Vector 27 Occ=0.000000D+00 E=-7.610956D-02 Symmetry=a1
MO Center= -7.8D-18, -1.5D-17, -2.8D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.311160 1 Cr d 2 89 0.311159 2 Cr d 2
31 -0.306757 1 Cr d 2 84 0.306757 2 Cr d 2
41 -0.276222 1 Cr d 2 94 0.276222 2 Cr d 2
46 -0.174464 1 Cr d 2 99 0.174464 2 Cr d 2
Vector 28 Occ=0.000000D+00 E=-4.950004D-02 Symmetry=b2
MO Center= 2.2D-16, 1.5D-17, 2.5D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.466728 2 Cr py 25 -0.466727 1 Cr py
Vector 29 Occ=0.000000D+00 E=-4.950004D-02 Symmetry=b1
MO Center= -1.1D-15, 1.0D-15, 2.5D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.466728 2 Cr px 24 0.466727 1 Cr px
Vector 30 Occ=0.000000D+00 E=-3.030621D-02 Symmetry=b1
MO Center= 1.7D-16, -5.4D-18, -2.3D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.504971 1 Cr px 77 0.504970 2 Cr px
40 -0.246295 1 Cr d 1 93 -0.246295 2 Cr d 1
30 -0.245747 1 Cr d 1 83 -0.245747 2 Cr d 1
35 -0.244763 1 Cr d 1 88 -0.244763 2 Cr d 1
Vector 31 Occ=0.000000D+00 E=-3.030621D-02 Symmetry=b2
MO Center= -2.5D-18, 1.7D-16, -2.3D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.504971 1 Cr py 78 0.504970 2 Cr py
38 0.246295 1 Cr d -1 91 0.246295 2 Cr d -1
28 0.245747 1 Cr d -1 81 0.245747 2 Cr d -1
33 0.244763 1 Cr d -1 86 0.244763 2 Cr d -1
Vector 32 Occ=0.000000D+00 E= 1.806800D-02 Symmetry=a1
MO Center= -5.3D-16, -7.0D-16, 4.2D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.539445 2 Cr s 8 -1.539445 1 Cr s
60 0.642814 2 Cr s 7 -0.642814 1 Cr s
26 -0.571389 1 Cr pz 79 -0.571388 2 Cr pz
97 0.385656 2 Cr d 0 44 -0.385656 1 Cr d 0
39 -0.282962 1 Cr d 0 92 0.282962 2 Cr d 0
Vector 33 Occ=0.000000D+00 E= 4.487444D-02 Symmetry=a1
MO Center= -1.5D-17, -1.4D-17, -9.1D-07, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.347655 2 Cr pz 26 -1.347654 1 Cr pz
7 0.313716 1 Cr s 60 0.313715 2 Cr s
59 0.156448 2 Cr s 6 0.156448 1 Cr s
97 -0.154513 2 Cr d 0 44 -0.154513 1 Cr d 0
Vector 34 Occ=0.000000D+00 E= 6.398697D-02 Symmetry=a1
MO Center= -2.9D-15, -3.0D-15, 3.8D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -10.404726 2 Cr s 8 10.404720 1 Cr s
79 4.285408 2 Cr pz 26 4.285404 1 Cr pz
7 3.679598 1 Cr s 60 -3.679591 2 Cr s
76 0.883443 2 Cr pz 23 0.883443 1 Cr pz
97 -0.446701 2 Cr d 0 44 0.446700 1 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.545679D-02 Symmetry=a1
MO Center= -6.7D-31, -1.4D-31, -3.5D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -2.331610 2 Cr s 7 -2.331596 1 Cr s
8 1.552697 1 Cr s 61 1.552660 2 Cr s
26 1.434065 1 Cr pz 79 -1.434049 2 Cr pz
44 0.592371 1 Cr d 0 97 0.592369 2 Cr d 0
6 0.280098 1 Cr s 59 0.280098 2 Cr s
Vector 36 Occ=0.000000D+00 E= 8.189596D-02 Symmetry=b1
MO Center= 7.2D-16, -2.0D-18, 9.9D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -2.648645 1 Cr px 77 2.648645 2 Cr px
45 0.674597 1 Cr d 1 98 0.674597 2 Cr d 1
88 0.202259 2 Cr d 1 35 0.202259 1 Cr d 1
83 0.197260 2 Cr d 1 30 0.197260 1 Cr d 1
Vector 37 Occ=0.000000D+00 E= 8.189596D-02 Symmetry=b2
MO Center= -3.0D-18, 6.9D-16, 9.9D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.648645 1 Cr py 78 -2.648645 2 Cr py
43 0.674597 1 Cr d -1 96 0.674597 2 Cr d -1
86 0.202259 2 Cr d -1 33 0.202259 1 Cr d -1
81 0.197260 2 Cr d -1 28 0.197260 1 Cr d -1
Vector 38 Occ=0.000000D+00 E= 1.625539D-01 Symmetry=a1
MO Center= 1.9D-15, -6.7D-16, 6.3D-07, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -0.568366 2 Cr d 2 46 -0.568365 1 Cr d 2
94 0.163278 2 Cr d 2 41 0.163278 1 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.625539D-01 Symmetry=a2
MO Center= 1.5D-15, 3.2D-15, 6.3D-07, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.568366 2 Cr d -2 42 -0.568365 1 Cr d -2
90 0.163278 2 Cr d -2 37 0.163278 1 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.131573D-01 Symmetry=b2
MO Center= -2.0D-16, 4.8D-16, -1.3D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.832407 2 Cr d -1 43 0.832405 1 Cr d -1
25 -0.312426 1 Cr py 78 -0.312424 2 Cr py
75 0.152477 2 Cr py 22 0.152477 1 Cr py
Vector 41 Occ=0.000000D+00 E= 2.131573D-01 Symmetry=b1
MO Center= 2.0D-16, -1.0D-15, -1.3D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -0.832407 2 Cr d 1 45 0.832405 1 Cr d 1
24 0.312426 1 Cr px 77 0.312424 2 Cr px
74 -0.152477 2 Cr px 21 -0.152477 1 Cr px
Vector 42 Occ=0.000000D+00 E= 2.463204D-01 Symmetry=a1
MO Center= 2.8D-17, 4.8D-16, -6.3D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.292574 1 Cr d 2 99 -1.292574 2 Cr d 2
Vector 43 Occ=0.000000D+00 E= 2.463204D-01 Symmetry=a2
MO Center= -8.4D-17, 1.3D-15, -6.3D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.292574 1 Cr d -2 95 1.292574 2 Cr d -2
Vector 44 Occ=0.000000D+00 E= 2.487327D-01 Symmetry=a1
MO Center= 2.1D-15, 2.1D-15, 2.7D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -1.994830 1 Cr s 60 1.994827 2 Cr s
97 1.077985 2 Cr d 0 44 -1.077983 1 Cr d 0
23 -0.590255 1 Cr pz 76 -0.590255 2 Cr pz
8 0.252671 1 Cr s 61 -0.252669 2 Cr s
79 -0.191426 2 Cr pz 26 -0.191423 1 Cr pz
Vector 45 Occ=0.000000D+00 E= 2.778724D-01 Symmetry=b1
MO Center= 2.9D-16, -1.2D-15, 2.1D-06, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 4.297416 2 Cr px 24 -4.297414 1 Cr px
98 2.153601 2 Cr d 1 45 2.153600 1 Cr d 1
40 -0.186293 1 Cr d 1 93 -0.186293 2 Cr d 1
30 -0.161054 1 Cr d 1 83 -0.161054 2 Cr d 1
Vector 46 Occ=0.000000D+00 E= 2.778724D-01 Symmetry=b2
MO Center= -1.7D-16, -2.0D-16, 2.1D-06, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -4.297416 2 Cr py 25 4.297414 1 Cr py
96 2.153601 2 Cr d -1 43 2.153600 1 Cr d -1
38 -0.186293 1 Cr d -1 91 -0.186293 2 Cr d -1
28 -0.161054 1 Cr d -1 81 -0.161054 2 Cr d -1
Vector 47 Occ=0.000000D+00 E= 2.879265D-01 Symmetry=a1
MO Center= 9.3D-15, 9.2D-15, 3.8D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -3.948449 2 Cr pz 26 3.948410 1 Cr pz
7 -3.064564 1 Cr s 60 -3.064502 2 Cr s
97 2.272368 2 Cr d 0 44 2.272361 1 Cr d 0
61 1.511432 2 Cr s 8 1.511368 1 Cr s
23 -0.477738 1 Cr pz 76 0.477728 2 Cr pz
Vector 48 Occ=0.000000D+00 E= 2.992546D-01 Symmetry=b2
MO Center= -1.3D-15, -9.0D-15, -2.2D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -1.035653 2 Cr py 22 -1.035652 1 Cr py
25 0.548347 1 Cr py 78 0.548335 2 Cr py
43 0.476184 1 Cr d -1 96 -0.476178 2 Cr d -1
19 0.319534 1 Cr py 72 0.319533 2 Cr py
Vector 49 Occ=0.000000D+00 E= 2.992546D-01 Symmetry=b1
MO Center= -1.1D-14, -2.0D-15, -2.2D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -1.035653 2 Cr px 21 -1.035652 1 Cr px
24 0.548347 1 Cr px 77 0.548335 2 Cr px
45 -0.476184 1 Cr d 1 98 0.476178 2 Cr d 1
18 0.319534 1 Cr px 71 0.319533 2 Cr px
Vector 50 Occ=0.000000D+00 E= 3.019699D-01 Symmetry=a1
MO Center= 2.7D-15, 3.3D-15, -4.5D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 13.606701 2 Cr s 7 -13.606686 1 Cr s
8 -13.231078 1 Cr s 61 13.231071 2 Cr s
26 -8.231443 1 Cr pz 79 -8.231424 2 Cr pz
76 -2.313426 2 Cr pz 23 -2.313424 1 Cr pz
44 -1.583491 1 Cr d 0 97 1.583480 2 Cr d 0
Vector 51 Occ=0.000000D+00 E= 4.229797D-01 Symmetry=a1
MO Center= -6.7D-16, -6.8D-16, -3.0D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -1.794555 1 Cr s 60 -1.794551 2 Cr s
97 1.452005 2 Cr d 0 44 1.452005 1 Cr d 0
79 -1.415028 2 Cr pz 26 1.415026 1 Cr pz
61 1.044317 2 Cr s 8 1.044314 1 Cr s
76 -0.950851 2 Cr pz 23 0.950850 1 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.537034D-01 Symmetry=b2
MO Center= 2.1D-16, -3.0D-15, -1.6D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -2.599334 2 Cr py 25 2.599334 1 Cr py
22 2.169896 1 Cr py 75 -2.169896 2 Cr py
43 2.077189 1 Cr d -1 96 2.077189 2 Cr d -1
19 -0.366975 1 Cr py 72 0.366975 2 Cr py
38 0.180400 1 Cr d -1 91 0.180400 2 Cr d -1
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.711966D+00 Symmetry=b1
MO Center= -9.3D-18, 1.5D-32, 2.1D-07, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.547521 2 Cr px 18 0.547521 1 Cr px
65 -0.251487 2 Cr px 12 -0.251487 1 Cr px
68 0.224491 2 Cr px 15 0.224491 1 Cr px
Vector 15 Occ=1.000000D+00 E=-1.711966D+00 Symmetry=b2
MO Center= 9.8D-33, -9.2D-18, 2.1D-07, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.547521 2 Cr py 19 -0.547521 1 Cr py
66 0.251487 2 Cr py 13 0.251487 1 Cr py
69 -0.224491 2 Cr py 16 -0.224491 1 Cr py
Vector 16 Occ=1.000000D+00 E=-1.650743D+00 Symmetry=b1
MO Center= 1.3D-18, 4.7D-33, -1.9D-07, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.566091 1 Cr px 71 -0.566091 2 Cr px
12 -0.259922 1 Cr px 65 0.259922 2 Cr px
15 0.234480 1 Cr px 68 -0.234480 2 Cr px
Vector 17 Occ=1.000000D+00 E=-1.650743D+00 Symmetry=b2
MO Center= -1.9D-33, 1.3D-18, -1.9D-07, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.566091 1 Cr py 72 -0.566091 2 Cr py
13 -0.259922 1 Cr py 66 0.259922 2 Cr py
16 0.234480 1 Cr py 69 -0.234480 2 Cr py
Vector 18 Occ=1.000000D+00 E=-1.549831D+00 Symmetry=a1
MO Center= 2.8D-31, 3.3D-31, -1.2D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.592067 1 Cr pz 73 -0.592067 2 Cr pz
14 0.269938 1 Cr pz 67 0.269938 2 Cr pz
17 -0.246823 1 Cr pz 70 -0.246823 2 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.561317D-01 Symmetry=b2
MO Center= -3.1D-32, 2.3D-16, 1.6D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.288851 2 Cr d -1 33 -0.288851 1 Cr d -1
81 0.272437 2 Cr d -1 28 -0.272437 1 Cr d -1
91 0.239181 2 Cr d -1 38 -0.239181 1 Cr d -1
Vector 20 Occ=1.000000D+00 E=-2.561317D-01 Symmetry=b1
MO Center= 2.3D-16, -3.2D-32, 1.6D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.288851 2 Cr d 1 35 0.288851 1 Cr d 1
83 -0.272437 2 Cr d 1 30 0.272437 1 Cr d 1
93 -0.239181 2 Cr d 1 40 0.239181 1 Cr d 1
Vector 21 Occ=1.000000D+00 E=-2.471467D-01 Symmetry=a1
MO Center= -3.7D-16, -3.9D-16, 1.7D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.282620 2 Cr d 0 34 0.282620 1 Cr d 0
82 0.262804 2 Cr d 0 29 0.262804 1 Cr d 0
92 0.203149 2 Cr d 0 39 0.203149 1 Cr d 0
7 -0.200603 1 Cr s 60 -0.200603 2 Cr s
Vector 22 Occ=1.000000D+00 E=-1.716463D-01 Symmetry=a1
MO Center= -4.0D-16, -1.8D-16, 2.9D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.275166 2 Cr d 2 36 0.275166 1 Cr d 2
84 0.269063 2 Cr d 2 31 0.269063 1 Cr d 2
94 0.257439 2 Cr d 2 41 0.257439 1 Cr d 2
Vector 23 Occ=1.000000D+00 E=-1.716462D-01 Symmetry=a2
MO Center= -1.4D-15, -8.3D-16, 2.9D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.275166 2 Cr d -2 32 0.275166 1 Cr d -2
80 0.269063 2 Cr d -2 27 0.269063 1 Cr d -2
90 0.257439 2 Cr d -2 37 0.257439 1 Cr d -2
Vector 24 Occ=1.000000D+00 E=-1.505514D-01 Symmetry=a1
MO Center= 2.4D-16, 2.7D-16, 2.1D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.299937 2 Cr s 8 -0.299935 1 Cr s
60 -0.294526 2 Cr s 7 -0.294526 1 Cr s
59 0.262409 2 Cr s 6 0.262408 1 Cr s
58 0.185826 2 Cr s 5 0.185826 1 Cr s
Vector 25 Occ=0.000000D+00 E=-8.026192D-02 Symmetry=a1
MO Center= 1.9D-29, 2.3D-29, -1.2D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.566892 1 Cr s 61 -1.566892 2 Cr s
7 0.737081 1 Cr s 60 -0.737081 2 Cr s
26 0.177690 1 Cr pz 79 0.177689 2 Cr pz
6 -0.172933 1 Cr s 59 0.172932 2 Cr s
Vector 26 Occ=0.000000D+00 E=-7.610956D-02 Symmetry=a2
MO Center= 8.0D-18, -3.9D-17, -2.8D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.311160 1 Cr d -2 85 -0.311159 2 Cr d -2
27 0.306757 1 Cr d -2 80 -0.306757 2 Cr d -2
37 0.276222 1 Cr d -2 90 -0.276222 2 Cr d -2
42 0.174464 1 Cr d -2 95 -0.174464 2 Cr d -2
Vector 27 Occ=0.000000D+00 E=-7.610956D-02 Symmetry=a1
MO Center= 7.4D-16, 3.0D-16, -2.8D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.311160 1 Cr d 2 89 -0.311159 2 Cr d 2
31 0.306757 1 Cr d 2 84 -0.306757 2 Cr d 2
41 0.276222 1 Cr d 2 94 -0.276222 2 Cr d 2
46 0.174464 1 Cr d 2 99 -0.174464 2 Cr d 2
Vector 28 Occ=0.000000D+00 E=-4.950004D-02 Symmetry=b2
MO Center= 1.2D-15, -4.1D-16, 2.5D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.466728 2 Cr py 25 0.466727 1 Cr py
Vector 29 Occ=0.000000D+00 E=-4.950004D-02 Symmetry=b1
MO Center= -7.7D-17, 4.0D-16, 2.5D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.466728 2 Cr px 24 0.466727 1 Cr px
Vector 30 Occ=0.000000D+00 E=-3.030621D-02 Symmetry=b1
MO Center= -8.2D-16, 2.7D-16, -2.3D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.504971 1 Cr px 77 -0.504970 2 Cr px
40 0.246295 1 Cr d 1 93 0.246295 2 Cr d 1
30 0.245747 1 Cr d 1 83 0.245747 2 Cr d 1
35 0.244763 1 Cr d 1 88 0.244763 2 Cr d 1
Vector 31 Occ=0.000000D+00 E=-3.030621D-02 Symmetry=b2
MO Center= 6.4D-17, -6.3D-16, -2.3D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.504971 1 Cr py 78 -0.504970 2 Cr py
38 -0.246295 1 Cr d -1 91 -0.246295 2 Cr d -1
28 -0.245747 1 Cr d -1 81 -0.245747 2 Cr d -1
33 -0.244763 1 Cr d -1 86 -0.244763 2 Cr d -1
Vector 32 Occ=0.000000D+00 E= 1.806800D-02 Symmetry=a1
MO Center= -2.2D-16, -6.5D-17, 4.2D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.539445 2 Cr s 8 1.539445 1 Cr s
60 -0.642814 2 Cr s 7 0.642814 1 Cr s
26 0.571389 1 Cr pz 79 0.571388 2 Cr pz
97 -0.385656 2 Cr d 0 44 0.385656 1 Cr d 0
39 0.282962 1 Cr d 0 92 -0.282962 2 Cr d 0
Vector 33 Occ=0.000000D+00 E= 4.487444D-02 Symmetry=a1
MO Center= -6.5D-31, -4.3D-31, -9.1D-07, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.347655 2 Cr pz 26 -1.347654 1 Cr pz
7 0.313716 1 Cr s 60 0.313715 2 Cr s
59 0.156448 2 Cr s 6 0.156448 1 Cr s
97 -0.154513 2 Cr d 0 44 -0.154513 1 Cr d 0
Vector 34 Occ=0.000000D+00 E= 6.398697D-02 Symmetry=a1
MO Center= -2.9D-15, -3.0D-15, 3.8D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 10.404726 2 Cr s 8 -10.404720 1 Cr s
79 -4.285408 2 Cr pz 26 -4.285404 1 Cr pz
7 -3.679598 1 Cr s 60 3.679591 2 Cr s
76 -0.883443 2 Cr pz 23 -0.883443 1 Cr pz
97 0.446701 2 Cr d 0 44 -0.446700 1 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.545679D-02 Symmetry=a1
MO Center= 1.2D-31, -1.4D-32, -3.5D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -2.331610 2 Cr s 7 -2.331596 1 Cr s
8 1.552697 1 Cr s 61 1.552660 2 Cr s
26 1.434065 1 Cr pz 79 -1.434049 2 Cr pz
44 0.592371 1 Cr d 0 97 0.592369 2 Cr d 0
6 0.280098 1 Cr s 59 0.280098 2 Cr s
Vector 36 Occ=0.000000D+00 E= 8.189596D-02 Symmetry=b1
MO Center= 5.2D-16, -4.7D-16, 9.9D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -2.648645 1 Cr px 77 2.648645 2 Cr px
45 0.674597 1 Cr d 1 98 0.674597 2 Cr d 1
88 0.202259 2 Cr d 1 35 0.202259 1 Cr d 1
83 0.197260 2 Cr d 1 30 0.197260 1 Cr d 1
Vector 37 Occ=0.000000D+00 E= 8.189596D-02 Symmetry=b2
MO Center= -2.1D-16, 7.4D-16, 9.9D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.648645 1 Cr py 78 -2.648645 2 Cr py
43 0.674597 1 Cr d -1 96 0.674597 2 Cr d -1
86 0.202259 2 Cr d -1 33 0.202259 1 Cr d -1
81 0.197260 2 Cr d -1 28 0.197260 1 Cr d -1
Vector 38 Occ=0.000000D+00 E= 1.625539D-01 Symmetry=a1
MO Center= 4.3D-16, -2.6D-16, 6.3D-07, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.568366 2 Cr d 2 46 0.568365 1 Cr d 2
94 -0.163278 2 Cr d 2 41 -0.163278 1 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.625539D-01 Symmetry=a2
MO Center= 2.5D-15, -1.1D-15, 6.3D-07, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.568366 2 Cr d -2 42 0.568365 1 Cr d -2
90 -0.163278 2 Cr d -2 37 -0.163278 1 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.131573D-01 Symmetry=b2
MO Center= -4.1D-16, 1.1D-16, -1.3D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.832407 2 Cr d -1 43 0.832405 1 Cr d -1
25 -0.312426 1 Cr py 78 -0.312424 2 Cr py
75 0.152477 2 Cr py 22 0.152477 1 Cr py
Vector 41 Occ=0.000000D+00 E= 2.131573D-01 Symmetry=b1
MO Center= 2.3D-16, 2.6D-17, -1.3D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.832407 2 Cr d 1 45 -0.832405 1 Cr d 1
24 -0.312426 1 Cr px 77 -0.312424 2 Cr px
74 0.152477 2 Cr px 21 0.152477 1 Cr px
Vector 42 Occ=0.000000D+00 E= 2.463204D-01 Symmetry=a1
MO Center= 2.7D-16, 9.4D-17, -6.3D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.292574 1 Cr d 2 99 1.292574 2 Cr d 2
Vector 43 Occ=0.000000D+00 E= 2.463204D-01 Symmetry=a2
MO Center= 2.0D-15, 3.2D-15, -6.3D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.292574 1 Cr d -2 95 1.292574 2 Cr d -2
Vector 44 Occ=0.000000D+00 E= 2.487327D-01 Symmetry=a1
MO Center= 1.7D-15, 1.7D-15, 2.7D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -1.994830 1 Cr s 60 1.994827 2 Cr s
97 1.077985 2 Cr d 0 44 -1.077983 1 Cr d 0
23 -0.590255 1 Cr pz 76 -0.590255 2 Cr pz
8 0.252671 1 Cr s 61 -0.252669 2 Cr s
79 -0.191426 2 Cr pz 26 -0.191423 1 Cr pz
Vector 45 Occ=0.000000D+00 E= 2.778724D-01 Symmetry=b1
MO Center= 2.8D-16, -3.0D-15, 2.1D-06, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -4.297416 2 Cr px 24 4.297414 1 Cr px
98 -2.153601 2 Cr d 1 45 -2.153600 1 Cr d 1
40 0.186293 1 Cr d 1 93 0.186293 2 Cr d 1
30 0.161054 1 Cr d 1 83 0.161054 2 Cr d 1
Vector 46 Occ=0.000000D+00 E= 2.778724D-01 Symmetry=b2
MO Center= -1.8D-15, 3.5D-16, 2.1D-06, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -4.297416 2 Cr py 25 4.297414 1 Cr py
96 2.153601 2 Cr d -1 43 2.153600 1 Cr d -1
38 -0.186293 1 Cr d -1 91 -0.186293 2 Cr d -1
28 -0.161054 1 Cr d -1 81 -0.161054 2 Cr d -1
Vector 47 Occ=0.000000D+00 E= 2.879265D-01 Symmetry=a1
MO Center= 9.1D-15, 9.0D-15, 3.8D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -3.948449 2 Cr pz 26 3.948410 1 Cr pz
7 -3.064564 1 Cr s 60 -3.064502 2 Cr s
97 2.272368 2 Cr d 0 44 2.272361 1 Cr d 0
61 1.511432 2 Cr s 8 1.511368 1 Cr s
23 -0.477738 1 Cr pz 76 0.477728 2 Cr pz
Vector 48 Occ=0.000000D+00 E= 2.992546D-01 Symmetry=b2
MO Center= -2.0D-15, -9.0D-15, -2.2D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -1.035653 2 Cr py 22 -1.035652 1 Cr py
25 0.548347 1 Cr py 78 0.548335 2 Cr py
43 0.476184 1 Cr d -1 96 -0.476178 2 Cr d -1
19 0.319534 1 Cr py 72 0.319533 2 Cr py
Vector 49 Occ=0.000000D+00 E= 2.992546D-01 Symmetry=b1
MO Center= -9.8D-15, 1.1D-15, -2.2D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -1.035653 2 Cr px 21 -1.035652 1 Cr px
24 0.548347 1 Cr px 77 0.548335 2 Cr px
45 -0.476184 1 Cr d 1 98 0.476178 2 Cr d 1
18 0.319534 1 Cr px 71 0.319533 2 Cr px
Vector 50 Occ=0.000000D+00 E= 3.019699D-01 Symmetry=a1
MO Center= 4.7D-29, 9.0D-29, -4.5D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -13.606701 2 Cr s 7 13.606686 1 Cr s
8 13.231078 1 Cr s 61 -13.231071 2 Cr s
26 8.231443 1 Cr pz 79 8.231424 2 Cr pz
76 2.313426 2 Cr pz 23 2.313424 1 Cr pz
44 1.583491 1 Cr d 0 97 -1.583480 2 Cr d 0
Vector 51 Occ=0.000000D+00 E= 4.229797D-01 Symmetry=a1
MO Center= -2.7D-16, -3.5D-16, -3.0D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -1.794555 1 Cr s 60 -1.794551 2 Cr s
97 1.452005 2 Cr d 0 44 1.452005 1 Cr d 0
79 -1.415028 2 Cr pz 26 1.415026 1 Cr pz
61 1.044317 2 Cr s 8 1.044314 1 Cr s
76 -0.950851 2 Cr pz 23 0.950850 1 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.537034D-01 Symmetry=b2
MO Center= -1.8D-16, -4.8D-18, -1.6D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -2.599334 2 Cr py 25 2.599334 1 Cr py
22 2.169896 1 Cr py 75 -2.169896 2 Cr py
43 2.077189 1 Cr d -1 96 2.077189 2 Cr d -1
19 -0.366975 1 Cr py 72 0.366975 2 Cr py
38 0.180400 1 Cr d -1 91 0.180400 2 Cr d -1
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 10 9
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 17 16 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 58 57 59 60
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 73 72 74 75 76 77 78 79 80
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 82 81 83 84 85 86 87 88 89 90
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 100 99
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 101 102 103 104 105 106
beta 101 102 103 104 105 106
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 0.0000 (Exact = 0.0000)
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
217.525450588323 0.000000000000 0.000000000000
0.000000000000 217.525450588323 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000012 -0.000006 -0.000006 0.000000
2 2 0 0 -25.154649 -12.577324 -12.577324 0.000000
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -25.154649 -12.577324 -12.577324 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -23.189038 -61.850204 -61.850204 100.511370
Parallel integral file used 73 records with 0 large values
Line search:
step= 1.00 grad=-2.1D-02 hess= 2.3D-02 energy= -2088.375426 mode=bracket
new step= 0.47 predicted energy= -2088.381832
--------
Step 1
--------
Geometry "geometry" -> "cr2"
----------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 cr 24.0000 0.00000000 0.00000000 -0.80797991
2 cr 24.0000 0.00000000 0.00000000 0.80797991
Atomic Mass
-----------
cr 51.940500
Effective nuclear repulsion energy (a.u.) 188.6223243238
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
NWChem DFT Module
-----------------
Cr2 dimer - Closed Shell solution
Caching 1-el integrals
itol2e modified to match energy
convergence criterion.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 106
number of shells: 38
Convergence on energy requested: 1.00D-09
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBEOP Method XC Functional
PerdewBurkeErnzerhof Exchange Functional 1.000
OP_PBE96 Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
cr 1.40 112 11.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Smearing applied: 0.10D-02 (hartree)
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-12
AO Gaussian exp screening on grid/accAOfunc: 21
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-10
Loading old vectors from job with title :
Cr2 dimer - Closed Shell solution
Symmetry analysis of molecular orbitals - initial alpha
-------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 a1
6 a1 7 b1 8 b2 9 b2 10 b1
11 a1 12 a1 13 a1 14 b1 15 b2
16 b2 17 b1 18 a1 19 b2 20 b1
21 a1 22 a1 23 a2 24 a1 25 a1
26 a2 27 a1 28 b2 29 b1 30 b1
31 b2 32 a1 33 a1 34 a1
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 a1
6 a1 7 b1 8 b2 9 b1 10 b2
11 a1 12 a1 13 a1 14 b1 15 b2
16 b1 17 b2 18 a1 19 b2 20 b1
21 a1 22 a1 23 a2 24 a1 25 a1
26 a2 27 a1 28 b2 29 b1 30 b1
31 b2 32 a1 33 a1 34 a1
Time after variat. SCF: 99.9
sigma= .10D-02 eFermi= 0.00000 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
Time prior to 1st pass: 99.9
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 42 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.414D+05 #integrals = 3.059D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 2 moved= 2 time= 0.0
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 13 Max. recs in file = 111204
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.08737 T*S= -8.43E-21 nel(1)= 24.00 nel(2)= 24.00
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 13.47 13467009
Stack Space remaining (MW): 16.38 16382801
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2088.3775311103 -2.28D+03 7.88D-04 1.50D-02 102.8
7.88D-04 1.50D-02
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.12848 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 2 -2088.3803237353 -2.79D-03 6.37D-04 9.13D-03 103.4
6.37D-04 9.13D-03
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09226 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 3 -2088.3804816001 -1.58D-04 3.48D-04 8.90D-03 103.9
3.48D-04 8.90D-03
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09233 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 4 -2088.3827480894 -2.27D-03 2.38D-04 3.75D-04 104.5
2.38D-04 3.75D-04
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09244 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 5 -2088.3778332304 4.91D-03 2.14D-04 2.60D-02 105.1
2.14D-04 2.60D-02
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09243 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 6 -2088.3828193634 -4.99D-03 4.14D-06 1.86D-06 105.7
4.14D-06 1.86D-06
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09240 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 7 -2088.3828198263 -4.63D-07 1.88D-06 6.88D-08 106.2
1.88D-06 6.88D-08
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09240 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 8 -2088.3828198541 -2.79D-08 3.09D-07 1.49D-09 106.8
3.09D-07 1.49D-09
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09240 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 9 -2088.3828198545 -3.33D-10 1.19D-07 9.26D-10 107.4
1.19D-07 9.26D-10
Total DFT energy = -2088.382819854471
One electron energy = -3250.451393888913
Coulomb energy = 1070.249586952299
Exchange-Corr. energy = -96.803337241645
Nuclear repulsion energy = 188.622324323789
Numeric. integr. density = 48.000000459569
Total iterative time = 7.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.697315D+00 Symmetry=b2
MO Center= 9.2D-33, -5.4D-18, -1.0D-06, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.550150 1 Cr py 72 0.550149 2 Cr py
13 -0.252890 1 Cr py 66 -0.252890 2 Cr py
16 0.226430 1 Cr py 69 0.226430 2 Cr py
Vector 15 Occ=1.000000D+00 E=-1.697315D+00 Symmetry=b1
MO Center= -5.4D-18, 4.0D-33, -1.0D-06, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.550150 1 Cr px 71 -0.550149 2 Cr px
12 0.252890 1 Cr px 65 0.252890 2 Cr px
15 -0.226430 1 Cr px 68 -0.226430 2 Cr px
Vector 16 Occ=1.000000D+00 E=-1.654517D+00 Symmetry=b2
MO Center= 3.6D-34, 6.3D-19, 1.0D-06, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.563944 2 Cr py 19 0.563943 1 Cr py
66 0.259302 2 Cr py 13 -0.259302 1 Cr py
69 -0.233974 2 Cr py 16 0.233973 1 Cr py
Vector 17 Occ=1.000000D+00 E=-1.654517D+00 Symmetry=b1
MO Center= 6.3D-19, 5.0D-33, 1.0D-06, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.563944 2 Cr px 18 -0.563943 1 Cr px
65 -0.259302 2 Cr px 12 0.259302 1 Cr px
68 0.233974 2 Cr px 15 -0.233973 1 Cr px
Vector 18 Occ=1.000000D+00 E=-1.580160D+00 Symmetry=a1
MO Center= -2.3D-16, -2.8D-16, 2.8D-07, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.585626 2 Cr pz 20 0.585625 1 Cr pz
67 -0.267825 2 Cr pz 14 -0.267825 1 Cr pz
70 0.244040 2 Cr pz 17 0.244040 1 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.346148D-01 Symmetry=b1
MO Center= 2.3D-16, -3.2D-32, -3.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.283814 1 Cr d 1 88 -0.283814 2 Cr d 1
30 0.270436 1 Cr d 1 83 -0.270436 2 Cr d 1
40 0.244769 1 Cr d 1 93 -0.244769 2 Cr d 1
Vector 20 Occ=1.000000D+00 E=-2.346148D-01 Symmetry=b2
MO Center= -3.1D-32, 2.3D-16, -3.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -0.283814 1 Cr d -1 86 0.283814 2 Cr d -1
28 -0.270436 1 Cr d -1 81 0.270436 2 Cr d -1
38 -0.244769 1 Cr d -1 91 0.244769 2 Cr d -1
Vector 21 Occ=1.000000D+00 E=-2.260574D-01 Symmetry=a1
MO Center= -2.9D-16, -3.8D-16, -3.8D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.285487 1 Cr d 0 87 -0.285487 2 Cr d 0
29 -0.267047 1 Cr d 0 82 -0.267047 2 Cr d 0
39 -0.217114 1 Cr d 0 92 -0.217114 2 Cr d 0
60 0.182643 2 Cr s 7 0.182643 1 Cr s
Vector 22 Occ=1.000000D+00 E=-1.586548D-01 Symmetry=a1
MO Center= -4.7D-16, -2.9D-16, -8.5D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.275672 1 Cr d 2 89 0.275671 2 Cr d 2
31 0.270549 1 Cr d 2 84 0.270549 2 Cr d 2
41 0.257863 1 Cr d 2 94 0.257862 2 Cr d 2
Vector 23 Occ=1.000000D+00 E=-1.586547D-01 Symmetry=a2
MO Center= -1.6D-16, -1.2D-16, -8.5D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.275672 1 Cr d -2 85 0.275671 2 Cr d -2
27 0.270549 1 Cr d -2 80 0.270549 2 Cr d -2
37 0.257863 1 Cr d -2 90 0.257863 2 Cr d -2
Vector 24 Occ=1.000000D+00 E=-1.549045D-01 Symmetry=a1
MO Center= 2.9D-16, 1.5D-16, -3.0D-06, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.313234 1 Cr s 60 -0.313232 2 Cr s
8 -0.288908 1 Cr s 61 -0.288907 2 Cr s
6 0.262675 1 Cr s 59 0.262675 2 Cr s
5 0.193779 1 Cr s 58 0.193778 2 Cr s
Vector 25 Occ=0.000000D+00 E=-8.211761D-02 Symmetry=a1
MO Center= 1.8D-29, 2.0D-29, 1.6D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.429094 2 Cr s 8 1.429093 1 Cr s
60 -0.656629 2 Cr s 7 0.656629 1 Cr s
59 0.178115 2 Cr s 6 -0.178115 1 Cr s
Vector 26 Occ=0.000000D+00 E=-8.074473D-02 Symmetry=a1
MO Center= -5.2D-17, -5.3D-17, 8.2D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.309416 2 Cr d 2 36 -0.309416 1 Cr d 2
84 0.304984 2 Cr d 2 31 -0.304984 1 Cr d 2
94 0.272859 2 Cr d 2 41 -0.272859 1 Cr d 2
99 0.167802 2 Cr d 2 46 -0.167802 1 Cr d 2
Vector 27 Occ=0.000000D+00 E=-8.074464D-02 Symmetry=a2
MO Center= 2.9D-16, -7.0D-16, 8.2D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.309416 2 Cr d -2 32 0.309416 1 Cr d -2
80 -0.304984 2 Cr d -2 27 0.304984 1 Cr d -2
90 -0.272859 2 Cr d -2 37 0.272859 1 Cr d -2
95 -0.167802 2 Cr d -2 42 0.167802 1 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.677894D-02 Symmetry=b2
MO Center= -2.5D-16, -2.9D-16, -1.2D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.472996 1 Cr py 78 -0.472990 2 Cr py
Vector 29 Occ=0.000000D+00 E=-4.677894D-02 Symmetry=b1
MO Center= -1.2D-16, -6.4D-17, -1.2D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.472996 1 Cr px 77 0.472990 2 Cr px
Vector 30 Occ=0.000000D+00 E=-4.089530D-02 Symmetry=b1
MO Center= -6.2D-17, 1.1D-15, 1.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.361511 2 Cr px 24 0.361505 1 Cr px
83 0.259900 2 Cr d 1 30 0.259899 1 Cr d 1
88 0.259311 2 Cr d 1 35 0.259311 1 Cr d 1
93 0.251839 2 Cr d 1 40 0.251839 1 Cr d 1
Vector 31 Occ=0.000000D+00 E=-4.089530D-02 Symmetry=b2
MO Center= -3.2D-16, -1.8D-16, 1.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.361511 2 Cr py 25 0.361505 1 Cr py
81 -0.259900 2 Cr d -1 28 -0.259899 1 Cr d -1
86 -0.259311 2 Cr d -1 33 -0.259311 1 Cr d -1
91 -0.251839 2 Cr d -1 38 -0.251839 1 Cr d -1
Vector 32 Occ=0.000000D+00 E=-5.113320D-03 Symmetry=a1
MO Center= -1.1D-16, -2.4D-16, -5.7D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.838538 1 Cr s 61 -0.838538 2 Cr s
60 -0.367996 2 Cr s 7 0.367996 1 Cr s
44 0.314804 1 Cr d 0 97 -0.314804 2 Cr d 0
79 0.296638 2 Cr pz 26 0.296638 1 Cr pz
92 -0.283231 2 Cr d 0 39 0.283231 1 Cr d 0
Vector 33 Occ=0.000000D+00 E= 3.702172D-02 Symmetry=a1
MO Center= 1.8D-30, 2.3D-30, 9.8D-07, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.083960 1 Cr pz 79 -1.083960 2 Cr pz
61 -0.201852 2 Cr s 8 -0.201851 1 Cr s
6 -0.160262 1 Cr s 59 -0.160262 2 Cr s
Vector 34 Occ=0.000000D+00 E= 6.475059D-02 Symmetry=a1
MO Center= 4.1D-15, 4.2D-15, -5.1D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -9.852211 1 Cr s 61 9.852204 2 Cr s
26 -4.189966 1 Cr pz 79 -4.189961 2 Cr pz
60 3.028301 2 Cr s 7 -3.028291 1 Cr s
23 -0.760781 1 Cr pz 76 -0.760781 2 Cr pz
44 -0.473901 1 Cr d 0 97 0.473899 2 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.593587D-02 Symmetry=b2
MO Center= -1.4D-16, -6.0D-15, -2.5D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -2.354769 2 Cr py 25 2.354769 1 Cr py
96 0.569910 2 Cr d -1 43 0.569909 1 Cr d -1
33 0.188999 1 Cr d -1 86 0.188999 2 Cr d -1
28 0.183794 1 Cr d -1 81 0.183794 2 Cr d -1
Vector 36 Occ=0.000000D+00 E= 7.593587D-02 Symmetry=b1
MO Center= -5.7D-15, -6.6D-16, -2.5D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -2.354769 2 Cr px 24 2.354769 1 Cr px
98 -0.569910 2 Cr d 1 45 -0.569909 1 Cr d 1
35 -0.188999 1 Cr d 1 88 -0.188999 2 Cr d 1
30 -0.183794 1 Cr d 1 83 -0.183794 2 Cr d 1
Vector 37 Occ=0.000000D+00 E= 7.811370D-02 Symmetry=a1
MO Center= -9.0D-32, -1.7D-30, 4.8D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.270634 1 Cr s 60 2.270618 2 Cr s
61 -1.511105 2 Cr s 8 -1.511057 1 Cr s
79 1.350057 2 Cr pz 26 -1.350036 1 Cr pz
97 -0.549611 2 Cr d 0 44 -0.549608 1 Cr d 0
59 -0.266056 2 Cr s 6 -0.266056 1 Cr s
Vector 38 Occ=0.000000D+00 E= 1.649779D-01 Symmetry=a1
MO Center= -1.1D-16, 8.6D-17, -1.1D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.571746 1 Cr d 2 99 -0.571745 2 Cr d 2
41 0.166117 1 Cr d 2 94 0.166117 2 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.649779D-01 Symmetry=a2
MO Center= 2.2D-15, 1.1D-15, -1.1D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.571746 1 Cr d -2 95 0.571745 2 Cr d -2
37 -0.166117 1 Cr d -2 90 -0.166117 2 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.158869D-01 Symmetry=b1
MO Center= 6.5D-17, 2.3D-16, 9.3D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -0.810425 1 Cr d 1 98 0.810423 2 Cr d 1
77 -0.302352 2 Cr px 24 -0.302347 1 Cr px
Vector 41 Occ=0.000000D+00 E= 2.158869D-01 Symmetry=b2
MO Center= -4.8D-16, -7.1D-17, 9.3D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.810425 1 Cr d -1 96 -0.810423 2 Cr d -1
78 -0.302352 2 Cr py 25 -0.302347 1 Cr py
Vector 42 Occ=0.000000D+00 E= 2.376353D-01 Symmetry=a1
MO Center= 2.1D-15, 1.9D-15, -2.9D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.321839 2 Cr s 7 -1.321836 1 Cr s
44 -0.985304 1 Cr d 0 97 0.985302 2 Cr d 0
61 -0.882192 2 Cr s 8 0.882190 1 Cr s
76 -0.559820 2 Cr pz 23 -0.559820 1 Cr pz
79 0.239996 2 Cr pz 26 0.239992 1 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.459181D-01 Symmetry=a1
MO Center= 8.4D-16, -1.4D-15, 1.1D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.239589 2 Cr d 2 46 1.239588 1 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.459181D-01 Symmetry=a2
MO Center= 2.6D-15, 1.8D-15, 1.1D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -1.239589 2 Cr d -2 42 1.239588 1 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.769244D-01 Symmetry=b2
MO Center= -2.3D-15, 1.3D-15, -3.5D-06, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.134240 1 Cr py 78 -4.134237 2 Cr py
43 2.175715 1 Cr d -1 96 2.175714 2 Cr d -1
91 -0.173826 2 Cr d -1 38 -0.173826 1 Cr d -1
Vector 46 Occ=0.000000D+00 E= 2.769244D-01 Symmetry=b1
MO Center= -1.2D-15, -1.7D-15, -3.5D-06, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.134240 1 Cr px 77 -4.134237 2 Cr px
45 -2.175715 1 Cr d 1 98 -2.175714 2 Cr d 1
93 0.173826 2 Cr d 1 40 0.173826 1 Cr d 1
Vector 47 Occ=0.000000D+00 E= 2.958773D-01 Symmetry=a1
MO Center= 3.1D-14, 3.1D-14, -7.7D-06, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.674428 1 Cr pz 79 -3.674363 2 Cr pz
60 -2.974909 2 Cr s 7 -2.974815 1 Cr s
44 2.212722 1 Cr d 0 97 2.212710 2 Cr d 0
8 1.467668 1 Cr s 61 1.467565 2 Cr s
76 0.598397 2 Cr pz 23 -0.598382 1 Cr pz
Vector 48 Occ=0.000000D+00 E= 2.993777D-01 Symmetry=b1
MO Center= -3.1D-14, -1.3D-15, 3.7D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.040070 1 Cr px 74 1.040070 2 Cr px
77 -0.556499 2 Cr px 24 -0.556483 1 Cr px
98 -0.435681 2 Cr d 1 45 0.435672 1 Cr d 1
71 -0.317673 2 Cr px 18 -0.317672 1 Cr px
Vector 49 Occ=0.000000D+00 E= 2.993777D-01 Symmetry=b2
MO Center= -1.6D-15, -3.1D-14, 3.7D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.040070 1 Cr py 75 -1.040070 2 Cr py
78 0.556499 2 Cr py 25 0.556483 1 Cr py
96 -0.435681 2 Cr d -1 43 0.435672 1 Cr d -1
72 0.317673 2 Cr py 19 0.317672 1 Cr py
Vector 50 Occ=0.000000D+00 E= 3.095875D-01 Symmetry=a1
MO Center= 1.9D-29, 1.6D-29, 8.4D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 12.394043 2 Cr s 8 -12.394031 1 Cr s
7 -11.913912 1 Cr s 60 11.913888 2 Cr s
79 -8.007899 2 Cr pz 26 -8.007870 1 Cr pz
23 -1.963876 1 Cr pz 76 -1.963871 2 Cr pz
97 1.618066 2 Cr d 0 44 -1.618047 1 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.953278D-01 Symmetry=a1
MO Center= 8.1D-17, -5.3D-16, 6.0D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.751063 2 Cr s 7 1.751057 1 Cr s
44 -1.422574 1 Cr d 0 97 -1.422574 2 Cr d 0
26 -1.239212 1 Cr pz 79 1.239208 2 Cr pz
8 -1.017980 1 Cr s 61 -1.017975 2 Cr s
23 -0.845132 1 Cr pz 76 0.845131 2 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.304236D-01 Symmetry=b2
MO Center= -2.5D-16, 1.6D-17, 3.0D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -2.278557 1 Cr py 78 2.278557 2 Cr py
96 -1.990479 2 Cr d -1 43 -1.990479 1 Cr d -1
75 1.951361 2 Cr py 22 -1.951361 1 Cr py
72 -0.364194 2 Cr py 19 0.364194 1 Cr py
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.697315D+00 Symmetry=b2
MO Center= 2.1D-33, -5.4D-18, -1.0D-06, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.550150 1 Cr py 72 -0.550149 2 Cr py
13 0.252890 1 Cr py 66 0.252890 2 Cr py
16 -0.226430 1 Cr py 69 -0.226430 2 Cr py
Vector 15 Occ=1.000000D+00 E=-1.697315D+00 Symmetry=b1
MO Center= -5.4D-18, 5.6D-33, -1.0D-06, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.550150 1 Cr px 71 0.550149 2 Cr px
12 -0.252890 1 Cr px 65 -0.252890 2 Cr px
15 0.226430 1 Cr px 68 0.226430 2 Cr px
Vector 16 Occ=1.000000D+00 E=-1.654517D+00 Symmetry=b2
MO Center= 6.9D-34, 6.3D-19, 1.0D-06, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.563944 2 Cr py 19 0.563943 1 Cr py
66 0.259302 2 Cr py 13 -0.259302 1 Cr py
69 -0.233974 2 Cr py 16 0.233973 1 Cr py
Vector 17 Occ=1.000000D+00 E=-1.654517D+00 Symmetry=b1
MO Center= 6.3D-19, 4.6D-33, 1.0D-06, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.563944 2 Cr px 18 0.563943 1 Cr px
65 0.259302 2 Cr px 12 -0.259302 1 Cr px
68 -0.233974 2 Cr px 15 0.233973 1 Cr px
Vector 18 Occ=1.000000D+00 E=-1.580160D+00 Symmetry=a1
MO Center= -2.3D-16, -1.9D-16, 2.8D-07, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.585626 2 Cr pz 20 0.585625 1 Cr pz
67 -0.267825 2 Cr pz 14 -0.267825 1 Cr pz
70 0.244040 2 Cr pz 17 0.244040 1 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.346148D-01 Symmetry=b1
MO Center= 2.3D-16, -2.6D-32, -3.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.283814 1 Cr d 1 88 -0.283814 2 Cr d 1
30 0.270436 1 Cr d 1 83 -0.270436 2 Cr d 1
40 0.244769 1 Cr d 1 93 -0.244769 2 Cr d 1
Vector 20 Occ=1.000000D+00 E=-2.346148D-01 Symmetry=b2
MO Center= -2.9D-32, 2.3D-16, -3.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -0.283814 1 Cr d -1 86 0.283814 2 Cr d -1
28 -0.270436 1 Cr d -1 81 0.270436 2 Cr d -1
38 -0.244769 1 Cr d -1 91 0.244769 2 Cr d -1
Vector 21 Occ=1.000000D+00 E=-2.260574D-01 Symmetry=a1
MO Center= -3.9D-16, -3.6D-16, -3.8D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.285487 1 Cr d 0 87 -0.285487 2 Cr d 0
29 -0.267047 1 Cr d 0 82 -0.267047 2 Cr d 0
39 -0.217114 1 Cr d 0 92 -0.217114 2 Cr d 0
60 0.182643 2 Cr s 7 0.182643 1 Cr s
Vector 22 Occ=1.000000D+00 E=-1.586548D-01 Symmetry=a1
MO Center= -9.9D-16, 4.2D-16, -8.5D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.275672 1 Cr d 2 89 0.275671 2 Cr d 2
31 0.270549 1 Cr d 2 84 0.270549 2 Cr d 2
41 0.257863 1 Cr d 2 94 0.257862 2 Cr d 2
Vector 23 Occ=1.000000D+00 E=-1.586547D-01 Symmetry=a2
MO Center= -1.5D-15, -1.6D-15, -8.5D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -0.275672 1 Cr d -2 85 -0.275671 2 Cr d -2
27 -0.270549 1 Cr d -2 80 -0.270549 2 Cr d -2
37 -0.257863 1 Cr d -2 90 -0.257863 2 Cr d -2
Vector 24 Occ=1.000000D+00 E=-1.549045D-01 Symmetry=a1
MO Center= 1.7D-16, 2.1D-16, -3.0D-06, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.313234 1 Cr s 60 -0.313232 2 Cr s
8 -0.288908 1 Cr s 61 -0.288907 2 Cr s
6 0.262675 1 Cr s 59 0.262675 2 Cr s
5 0.193779 1 Cr s 58 0.193778 2 Cr s
Vector 25 Occ=0.000000D+00 E=-8.211761D-02 Symmetry=a1
MO Center= 1.7D-31, 1.8D-31, 1.6D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.429094 2 Cr s 8 1.429093 1 Cr s
60 -0.656629 2 Cr s 7 0.656629 1 Cr s
59 0.178115 2 Cr s 6 -0.178115 1 Cr s
Vector 26 Occ=0.000000D+00 E=-8.074473D-02 Symmetry=a1
MO Center= -1.5D-15, -1.6D-15, 8.2D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.309416 2 Cr d 2 36 -0.309416 1 Cr d 2
84 0.304984 2 Cr d 2 31 -0.304984 1 Cr d 2
94 0.272859 2 Cr d 2 41 -0.272859 1 Cr d 2
99 0.167802 2 Cr d 2 46 -0.167802 1 Cr d 2
Vector 27 Occ=0.000000D+00 E=-8.074464D-02 Symmetry=a2
MO Center= -7.1D-16, -4.1D-16, 8.2D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.309416 2 Cr d -2 32 -0.309416 1 Cr d -2
80 0.304984 2 Cr d -2 27 -0.304984 1 Cr d -2
90 0.272859 2 Cr d -2 37 -0.272859 1 Cr d -2
95 0.167802 2 Cr d -2 42 -0.167802 1 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.677894D-02 Symmetry=b2
MO Center= 1.3D-15, -1.0D-15, -1.2D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.472996 1 Cr py 78 -0.472990 2 Cr py
Vector 29 Occ=0.000000D+00 E=-4.677894D-02 Symmetry=b1
MO Center= 7.3D-16, 1.3D-15, -1.2D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.472996 1 Cr px 77 -0.472990 2 Cr px
Vector 30 Occ=0.000000D+00 E=-4.089530D-02 Symmetry=b1
MO Center= 1.6D-15, 2.7D-16, 1.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.361511 2 Cr px 24 -0.361505 1 Cr px
83 -0.259900 2 Cr d 1 30 -0.259899 1 Cr d 1
88 -0.259311 2 Cr d 1 35 -0.259311 1 Cr d 1
93 -0.251839 2 Cr d 1 40 -0.251839 1 Cr d 1
Vector 31 Occ=0.000000D+00 E=-4.089530D-02 Symmetry=b2
MO Center= 1.1D-15, 8.5D-16, 1.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.361511 2 Cr py 25 -0.361505 1 Cr py
81 0.259900 2 Cr d -1 28 0.259899 1 Cr d -1
86 0.259311 2 Cr d -1 33 0.259311 1 Cr d -1
91 0.251839 2 Cr d -1 38 0.251839 1 Cr d -1
Vector 32 Occ=0.000000D+00 E=-5.113320D-03 Symmetry=a1
MO Center= -4.4D-16, -3.2D-16, -5.7D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.838538 1 Cr s 61 -0.838538 2 Cr s
60 -0.367996 2 Cr s 7 0.367996 1 Cr s
44 0.314804 1 Cr d 0 97 -0.314804 2 Cr d 0
79 0.296638 2 Cr pz 26 0.296638 1 Cr pz
92 -0.283231 2 Cr d 0 39 0.283231 1 Cr d 0
Vector 33 Occ=0.000000D+00 E= 3.702172D-02 Symmetry=a1
MO Center= 4.2D-31, -6.4D-31, 9.8D-07, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.083960 1 Cr pz 79 1.083960 2 Cr pz
61 0.201852 2 Cr s 8 0.201851 1 Cr s
6 0.160262 1 Cr s 59 0.160262 2 Cr s
Vector 34 Occ=0.000000D+00 E= 6.475059D-02 Symmetry=a1
MO Center= 4.1D-17, 4.4D-17, -5.1D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.852211 1 Cr s 61 -9.852204 2 Cr s
26 4.189966 1 Cr pz 79 4.189961 2 Cr pz
60 -3.028301 2 Cr s 7 3.028291 1 Cr s
23 0.760781 1 Cr pz 76 0.760781 2 Cr pz
44 0.473901 1 Cr d 0 97 -0.473899 2 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.593587D-02 Symmetry=b2
MO Center= -6.9D-16, 6.6D-16, -2.5D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.354769 2 Cr py 25 -2.354769 1 Cr py
96 -0.569910 2 Cr d -1 43 -0.569909 1 Cr d -1
33 -0.188999 1 Cr d -1 86 -0.188999 2 Cr d -1
28 -0.183794 1 Cr d -1 81 -0.183794 2 Cr d -1
Vector 36 Occ=0.000000D+00 E= 7.593587D-02 Symmetry=b1
MO Center= -1.5D-16, -7.7D-17, -2.5D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.354769 2 Cr px 24 -2.354769 1 Cr px
98 0.569910 2 Cr d 1 45 0.569909 1 Cr d 1
35 0.188999 1 Cr d 1 88 0.188999 2 Cr d 1
30 0.183794 1 Cr d 1 83 0.183794 2 Cr d 1
Vector 37 Occ=0.000000D+00 E= 7.811370D-02 Symmetry=a1
MO Center= 1.9D-31, 2.5D-31, 4.8D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.270634 1 Cr s 60 2.270618 2 Cr s
61 -1.511105 2 Cr s 8 -1.511057 1 Cr s
79 1.350057 2 Cr pz 26 -1.350036 1 Cr pz
97 -0.549611 2 Cr d 0 44 -0.549608 1 Cr d 0
59 -0.266056 2 Cr s 6 -0.266056 1 Cr s
Vector 38 Occ=0.000000D+00 E= 1.649779D-01 Symmetry=a1
MO Center= -6.5D-16, -8.9D-16, -1.1D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.571746 1 Cr d 2 99 0.571745 2 Cr d 2
41 -0.166117 1 Cr d 2 94 -0.166117 2 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.649779D-01 Symmetry=a2
MO Center= -1.4D-16, 1.9D-16, -1.1D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -0.571746 1 Cr d -2 95 -0.571745 2 Cr d -2
37 0.166117 1 Cr d -2 90 0.166117 2 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.158869D-01 Symmetry=b1
MO Center= -1.1D-16, -5.5D-17, 9.3D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.810425 1 Cr d 1 98 -0.810423 2 Cr d 1
77 0.302352 2 Cr px 24 0.302347 1 Cr px
Vector 41 Occ=0.000000D+00 E= 2.158869D-01 Symmetry=b2
MO Center= 2.4D-18, 4.5D-16, 9.3D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.810425 1 Cr d -1 96 0.810423 2 Cr d -1
78 0.302352 2 Cr py 25 0.302347 1 Cr py
Vector 42 Occ=0.000000D+00 E= 2.376353D-01 Symmetry=a1
MO Center= 1.7D-15, 2.1D-15, -2.9D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.321839 2 Cr s 7 1.321836 1 Cr s
44 0.985304 1 Cr d 0 97 -0.985302 2 Cr d 0
61 0.882192 2 Cr s 8 -0.882190 1 Cr s
76 0.559820 2 Cr pz 23 0.559820 1 Cr pz
79 -0.239996 2 Cr pz 26 -0.239992 1 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.459181D-01 Symmetry=a1
MO Center= 2.5D-15, 8.8D-16, 1.1D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.239589 2 Cr d 2 46 -1.239588 1 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.459181D-01 Symmetry=a2
MO Center= 5.1D-16, 1.7D-15, 1.1D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.239589 2 Cr d -2 42 -1.239588 1 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.769244D-01 Symmetry=b2
MO Center= -5.0D-16, -3.0D-15, -3.5D-06, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.134240 1 Cr py 78 -4.134237 2 Cr py
43 2.175715 1 Cr d -1 96 2.175714 2 Cr d -1
91 -0.173826 2 Cr d -1 38 -0.173826 1 Cr d -1
Vector 46 Occ=0.000000D+00 E= 2.769244D-01 Symmetry=b1
MO Center= -4.6D-15, -1.7D-15, -3.5D-06, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.134240 1 Cr px 77 -4.134237 2 Cr px
45 -2.175715 1 Cr d 1 98 -2.175714 2 Cr d 1
93 0.173826 2 Cr d 1 40 0.173826 1 Cr d 1
Vector 47 Occ=0.000000D+00 E= 2.958773D-01 Symmetry=a1
MO Center= 3.1D-14, 3.1D-14, -7.7D-06, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -3.674428 1 Cr pz 79 3.674363 2 Cr pz
60 2.974909 2 Cr s 7 2.974815 1 Cr s
44 -2.212722 1 Cr d 0 97 -2.212710 2 Cr d 0
8 -1.467668 1 Cr s 61 -1.467565 2 Cr s
76 -0.598397 2 Cr pz 23 0.598382 1 Cr pz
Vector 48 Occ=0.000000D+00 E= 2.993777D-01 Symmetry=b1
MO Center= -3.0D-14, -2.0D-17, 3.7D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.040070 1 Cr px 74 1.040070 2 Cr px
77 -0.556499 2 Cr px 24 -0.556483 1 Cr px
98 -0.435681 2 Cr d 1 45 0.435672 1 Cr d 1
71 -0.317673 2 Cr px 18 -0.317672 1 Cr px
Vector 49 Occ=0.000000D+00 E= 2.993777D-01 Symmetry=b2
MO Center= 1.2D-16, -3.1D-14, 3.7D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.040070 1 Cr py 75 -1.040070 2 Cr py
78 0.556499 2 Cr py 25 0.556483 1 Cr py
96 -0.435681 2 Cr d -1 43 0.435672 1 Cr d -1
72 0.317673 2 Cr py 19 0.317672 1 Cr py
Vector 50 Occ=0.000000D+00 E= 3.095875D-01 Symmetry=a1
MO Center= 4.6D-15, 4.6D-15, 8.4D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -12.394043 2 Cr s 8 12.394031 1 Cr s
7 11.913912 1 Cr s 60 -11.913888 2 Cr s
79 8.007899 2 Cr pz 26 8.007870 1 Cr pz
23 1.963876 1 Cr pz 76 1.963871 2 Cr pz
97 -1.618066 2 Cr d 0 44 1.618047 1 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.953278D-01 Symmetry=a1
MO Center= -7.9D-16, -4.0D-16, 6.0D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.751063 2 Cr s 7 1.751057 1 Cr s
44 -1.422574 1 Cr d 0 97 -1.422574 2 Cr d 0
26 -1.239212 1 Cr pz 79 1.239208 2 Cr pz
8 -1.017980 1 Cr s 61 -1.017975 2 Cr s
23 -0.845132 1 Cr pz 76 0.845131 2 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.304236D-01 Symmetry=b1
MO Center= -4.2D-15, -5.0D-17, 3.0D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -2.278557 1 Cr px 77 2.278557 2 Cr px
98 1.990479 2 Cr d 1 45 1.990479 1 Cr d 1
74 1.951361 2 Cr px 21 -1.951361 1 Cr px
71 -0.364194 2 Cr px 18 0.364194 1 Cr px
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 10 9
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 53 52 54 55 56 58 57 59 60
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 70 69
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 89 88 90
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 100 99
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 101 102 103 104 105 106
beta 101 102 103 104 105 106
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 0.0000 (Exact = 0.0000)
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
242.178125179382 0.000000000000 0.000000000000
0.000000000000 242.178125179382 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000022 0.000011 0.000011 0.000000
2 2 0 0 -25.308472 -12.654236 -12.654236 0.000000
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -25.308472 -12.654236 -12.654236 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -22.351677 -67.127119 -67.127119 111.902562
Parallel integral file used 72 records with 0 large values
NWChem DFT Gradient Module
--------------------------
Cr2 dimer - Closed Shell solution
charge = 0.00
wavefunction = open shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 cr 0.000000 0.000000 -1.526861 0.000000 0.000000 -0.008709
2 cr 0.000000 0.000000 1.526861 0.000000 0.000000 0.008709
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 7.29 |
----------------------------------------
| WALL | 0.01 | 7.30 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -2088.38281985 -5.9D-03 0.00871 0.00871 0.04053 0.07020 121.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.61596 0.00871
NWChem DFT Module
-----------------
Cr2 dimer - Closed Shell solution
Caching 1-el integrals
itol2e modified to match energy
convergence criterion.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 106
number of shells: 38
Convergence on energy requested: 1.00D-09
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBEOP Method XC Functional
PerdewBurkeErnzerhof Exchange Functional 1.000
OP_PBE96 Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
cr 1.40 112 11.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Smearing applied: 0.10D-02 (hartree)
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-12
AO Gaussian exp screening on grid/accAOfunc: 21
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-10
Loading old vectors from job with title :
Cr2 dimer - Closed Shell solution
Symmetry analysis of molecular orbitals - initial alpha
-------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 a1
6 a1 7 b2 8 b1 9 b2 10 b1
11 a1 12 a1 13 a1 14 b2 15 b1
16 b2 17 b1 18 a1 19 b1 20 b2
21 a1 22 a1 23 a2 24 a1 25 a1
26 a1 27 a2 28 b2 29 b1 30 b1
31 b2 32 a1 33 a1 34 a1
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 a1
6 a1 7 b1 8 b2 9 b1 10 b2
11 a1 12 a1 13 a1 14 b2 15 b1
16 b2 17 b1 18 a1 19 b1 20 b2
21 a1 22 a1 23 a2 24 a1 25 a1
26 a1 27 a2 28 b2 29 b1 30 b1
31 b2 32 a1 33 a1 34 a1
Time after variat. SCF: 115.6
sigma= .10D-02 eFermi= 0.00000 T*S= -2.49E-15 nel(1)= 24.00 nel(2)= 24.00
Time prior to 1st pass: 115.6
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 42 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.414D+05 #integrals = 3.064D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 13 Max. recs in file = 111204
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09225 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 13.47 13467009
Stack Space remaining (MW): 16.38 16382801
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2088.3828111921 -2.28D+03 9.30D-05 1.70D-04 118.5
9.30D-05 1.70D-04
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09137 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 2 -2088.3828461111 -3.49D-05 7.09D-05 1.19D-04 119.0
7.09D-05 1.19D-04
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09188 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 3 -2088.3828523553 -6.24D-06 6.28D-05 1.03D-04 119.6
6.28D-05 1.03D-04
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09190 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 4 -2088.3826202396 2.32D-04 5.11D-05 1.35D-03 120.1
5.11D-05 1.35D-03
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09188 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 5 -2088.3828782671 -2.58D-04 3.04D-06 3.82D-06 120.6
3.04D-06 3.82D-06
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09188 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 6 -2088.3828789893 -7.22D-07 6.52D-07 3.16D-08 121.2
6.52D-07 3.16D-08
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09188 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 7 -2088.3828789974 -8.09D-09 2.41D-07 1.13D-09 121.7
2.41D-07 1.13D-09
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09188 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 8 -2088.3828789979 -4.67D-10 3.80D-08 1.87D-11 122.3
3.80D-08 1.87D-11
Total DFT energy = -2088.382878997895
One electron energy = -3252.869985366818
Coulomb energy = 1071.449073155047
Exchange-Corr. energy = -96.812309415239
Nuclear repulsion energy = 189.850342629113
Numeric. integr. density = 48.000000501328
Total iterative time = 6.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.698881D+00 Symmetry=b2
MO Center= 7.1D-33, -5.7D-18, 9.9D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.549868 2 Cr py 19 0.549867 1 Cr py
66 -0.252736 2 Cr py 13 -0.252736 1 Cr py
69 0.226217 2 Cr py 16 0.226217 1 Cr py
Vector 15 Occ=1.000000D+00 E=-1.698881D+00 Symmetry=b1
MO Center= -5.8D-18, 9.1D-33, 9.9D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.549868 2 Cr px 18 -0.549867 1 Cr px
65 0.252736 2 Cr px 12 0.252736 1 Cr px
68 -0.226217 2 Cr px 15 -0.226217 1 Cr px
Vector 16 Occ=1.000000D+00 E=-1.654145D+00 Symmetry=b1
MO Center= 6.9D-19, -8.6D-36, -9.6D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.564179 1 Cr px 71 -0.564179 2 Cr px
12 -0.259372 1 Cr px 65 0.259372 2 Cr px
15 0.234031 1 Cr px 68 -0.234031 2 Cr px
Vector 17 Occ=1.000000D+00 E=-1.654145D+00 Symmetry=b2
MO Center= 5.2D-33, 6.8D-19, -9.6D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.564179 1 Cr py 72 -0.564179 2 Cr py
13 -0.259372 1 Cr py 66 0.259372 2 Cr py
16 0.234031 1 Cr py 69 -0.234031 2 Cr py
Vector 18 Occ=1.000000D+00 E=-1.576912D+00 Symmetry=a1
MO Center= -2.4D-16, -2.9D-16, -2.8D-07, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.586374 1 Cr pz 73 0.586374 2 Cr pz
14 -0.268077 1 Cr pz 67 -0.268077 2 Cr pz
17 0.244364 1 Cr pz 70 0.244364 2 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.371240D-01 Symmetry=b2
MO Center= -2.9D-32, 2.3D-16, 3.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.284386 2 Cr d -1 33 0.284386 1 Cr d -1
81 -0.270643 2 Cr d -1 28 0.270643 1 Cr d -1
91 -0.244156 2 Cr d -1 38 0.244156 1 Cr d -1
Vector 20 Occ=1.000000D+00 E=-2.371240D-01 Symmetry=b1
MO Center= 2.3D-16, -2.8D-32, 3.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.284386 2 Cr d 1 35 0.284386 1 Cr d 1
83 -0.270643 2 Cr d 1 30 0.270643 1 Cr d 1
93 -0.244156 2 Cr d 1 40 0.244156 1 Cr d 1
Vector 21 Occ=1.000000D+00 E=-2.284645D-01 Symmetry=a1
MO Center= -4.3D-16, -3.4D-16, 3.9D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -0.285099 2 Cr d 0 34 -0.285099 1 Cr d 0
82 -0.266430 2 Cr d 0 29 -0.266430 1 Cr d 0
92 -0.215403 2 Cr d 0 39 -0.215403 1 Cr d 0
7 0.185651 1 Cr s 60 0.185651 2 Cr s
Vector 22 Occ=1.000000D+00 E=-1.601173D-01 Symmetry=a1
MO Center= -6.1D-16, -1.3D-16, 8.5D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.275587 2 Cr d 2 36 0.275586 1 Cr d 2
84 0.270366 2 Cr d 2 31 0.270365 1 Cr d 2
94 0.257843 2 Cr d 2 41 0.257842 1 Cr d 2
Vector 23 Occ=1.000000D+00 E=-1.601172D-01 Symmetry=a2
MO Center= 1.1D-16, -1.2D-16, 8.5D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.275586 2 Cr d -2 32 -0.275586 1 Cr d -2
80 -0.270366 2 Cr d -2 27 -0.270365 1 Cr d -2
90 -0.257843 2 Cr d -2 37 -0.257842 1 Cr d -2
Vector 24 Occ=1.000000D+00 E=-1.543842D-01 Symmetry=a1
MO Center= 2.0D-16, 2.4D-16, 3.2D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.310636 2 Cr s 7 0.310634 1 Cr s
61 0.290238 2 Cr s 8 0.290237 1 Cr s
59 -0.262696 2 Cr s 6 -0.262696 1 Cr s
58 -0.192947 2 Cr s 5 -0.192946 1 Cr s
Vector 25 Occ=0.000000D+00 E=-8.187991D-02 Symmetry=a1
MO Center= 9.1D-18, 8.8D-18, -1.7D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.445698 1 Cr s 61 -1.445697 2 Cr s
7 0.666381 1 Cr s 60 -0.666381 2 Cr s
6 -0.177543 1 Cr s 59 0.177542 2 Cr s
26 0.150253 1 Cr pz 79 0.150252 2 Cr pz
Vector 26 Occ=0.000000D+00 E=-8.023772D-02 Symmetry=a1
MO Center= 7.5D-16, 1.5D-15, -8.2D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.309624 1 Cr d 2 89 -0.309623 2 Cr d 2
31 0.305199 1 Cr d 2 84 -0.305199 2 Cr d 2
41 0.273231 1 Cr d 2 94 -0.273230 2 Cr d 2
46 0.168523 1 Cr d 2 99 -0.168523 2 Cr d 2
Vector 27 Occ=0.000000D+00 E=-8.023764D-02 Symmetry=a2
MO Center= -2.3D-15, -2.0D-15, -8.2D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.309623 1 Cr d -2 85 -0.309623 2 Cr d -2
27 0.305199 1 Cr d -2 80 -0.305199 2 Cr d -2
37 0.273231 1 Cr d -2 90 -0.273230 2 Cr d -2
42 0.168523 1 Cr d -2 95 -0.168523 2 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.709548D-02 Symmetry=b1
MO Center= -3.9D-17, -1.7D-16, 1.0D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.472249 2 Cr px 24 -0.472244 1 Cr px
Vector 29 Occ=0.000000D+00 E=-4.709548D-02 Symmetry=b2
MO Center= -4.7D-16, -4.6D-16, 1.0D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.472249 2 Cr py 25 -0.472244 1 Cr py
Vector 30 Occ=0.000000D+00 E=-3.965902D-02 Symmetry=b2
MO Center= 2.3D-15, -1.1D-15, -9.6D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.376370 1 Cr py 78 0.376364 2 Cr py
28 0.258451 1 Cr d -1 81 0.258450 2 Cr d -1
33 0.257799 1 Cr d -1 86 0.257799 2 Cr d -1
38 0.251366 1 Cr d -1 91 0.251366 2 Cr d -1
Vector 31 Occ=0.000000D+00 E=-3.965902D-02 Symmetry=b1
MO Center= -3.2D-16, 2.0D-15, -9.6D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.376370 1 Cr px 77 -0.376364 2 Cr px
30 0.258451 1 Cr d 1 83 0.258450 2 Cr d 1
35 0.257799 1 Cr d 1 88 0.257799 2 Cr d 1
40 0.251366 1 Cr d 1 93 0.251366 2 Cr d 1
Vector 32 Occ=0.000000D+00 E=-2.522016D-03 Symmetry=a1
MO Center= -4.4D-16, -2.0D-16, 1.2D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.888307 2 Cr s 8 -0.888306 1 Cr s
7 -0.387546 1 Cr s 60 0.387546 2 Cr s
97 0.321226 2 Cr d 0 44 -0.321226 1 Cr d 0
26 -0.316418 1 Cr pz 79 -0.316417 2 Cr pz
39 -0.283164 1 Cr d 0 92 0.283164 2 Cr d 0
Vector 33 Occ=0.000000D+00 E= 3.801179D-02 Symmetry=a1
MO Center= -1.9D-17, -1.2D-17, -1.0D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.109549 2 Cr pz 26 -1.109549 1 Cr pz
8 0.187608 1 Cr s 61 0.187606 2 Cr s
59 0.160775 2 Cr s 6 0.160774 1 Cr s
Vector 34 Occ=0.000000D+00 E= 6.461136D-02 Symmetry=a1
MO Center= -5.9D-15, -5.9D-15, 5.4D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -9.926288 2 Cr s 8 9.926281 1 Cr s
79 4.206565 2 Cr pz 26 4.206559 1 Cr pz
7 3.114622 1 Cr s 60 -3.114611 2 Cr s
76 0.778873 2 Cr pz 23 0.778872 1 Cr pz
97 -0.473185 2 Cr d 0 44 0.473183 1 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.659298D-02 Symmetry=b2
MO Center= -2.2D-16, 2.4D-15, 4.3D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.389321 1 Cr py 78 -2.389321 2 Cr py
43 0.582393 1 Cr d -1 96 0.582393 2 Cr d -1
86 0.190543 2 Cr d -1 33 0.190543 1 Cr d -1
81 0.185353 2 Cr d -1 28 0.185353 1 Cr d -1
Vector 36 Occ=0.000000D+00 E= 7.659298D-02 Symmetry=b1
MO Center= 2.2D-15, -2.7D-16, 4.3D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.389321 1 Cr px 77 -2.389321 2 Cr px
45 -0.582393 1 Cr d 1 98 -0.582393 2 Cr d 1
88 -0.190543 2 Cr d 1 35 -0.190543 1 Cr d 1
83 -0.185353 2 Cr d 1 30 -0.185353 1 Cr d 1
Vector 37 Occ=0.000000D+00 E= 7.774455D-02 Symmetry=a1
MO Center= -5.0D-31, 6.7D-31, -5.1D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -2.280932 2 Cr s 7 -2.280914 1 Cr s
8 1.517129 1 Cr s 61 1.517077 2 Cr s
26 1.366123 1 Cr pz 79 -1.366101 2 Cr pz
44 0.556548 1 Cr d 0 97 0.556546 2 Cr d 0
6 0.267078 1 Cr s 59 0.267078 2 Cr s
Vector 38 Occ=0.000000D+00 E= 1.647125D-01 Symmetry=a1
MO Center= 2.6D-16, 5.2D-16, 1.1D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -0.571318 2 Cr d 2 46 -0.571316 1 Cr d 2
94 0.165839 2 Cr d 2 41 0.165839 1 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.647125D-01 Symmetry=a2
MO Center= -1.3D-15, -6.0D-16, 1.1D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.571318 2 Cr d -2 42 -0.571316 1 Cr d -2
90 0.165839 2 Cr d -2 37 0.165839 1 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.155934D-01 Symmetry=b1
MO Center= 3.6D-16, -3.0D-16, -1.1D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.813150 2 Cr d 1 45 -0.813148 1 Cr d 1
24 -0.303444 1 Cr px 77 -0.303439 2 Cr px
Vector 41 Occ=0.000000D+00 E= 2.155934D-01 Symmetry=b2
MO Center= -4.7D-16, -1.0D-16, -1.1D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.813150 2 Cr d -1 43 0.813148 1 Cr d -1
25 -0.303444 1 Cr py 78 -0.303439 2 Cr py
Vector 42 Occ=0.000000D+00 E= 2.389121D-01 Symmetry=a1
MO Center= 1.4D-15, 1.1D-15, 3.1D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -1.393550 1 Cr s 60 1.393546 2 Cr s
97 0.996380 2 Cr d 0 44 -0.996378 1 Cr d 0
8 0.817404 1 Cr s 61 -0.817402 2 Cr s
23 -0.562927 1 Cr pz 76 -0.562927 2 Cr pz
26 0.192351 1 Cr pz 79 0.192347 2 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.459776D-01 Symmetry=a1
MO Center= 1.9D-15, 1.5D-15, -1.1D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.245813 1 Cr d 2 99 -1.245813 2 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.459777D-01 Symmetry=a2
MO Center= 6.2D-15, 4.6D-15, -1.1D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.245813 1 Cr d -2 95 -1.245813 2 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b2
MO Center= -6.0D-15, -1.1D-16, 3.6D-06, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.155848 2 Cr py 25 -4.155846 1 Cr py
96 -2.174075 2 Cr d -1 43 -2.174074 1 Cr d -1
38 0.175331 1 Cr d -1 91 0.175331 2 Cr d -1
Vector 46 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b1
MO Center= -6.1D-16, -4.4D-15, 3.6D-06, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 4.155848 2 Cr px 24 -4.155846 1 Cr px
98 2.174075 2 Cr d 1 45 2.174074 1 Cr d 1
40 -0.175331 1 Cr d 1 93 -0.175331 2 Cr d 1
Vector 47 Occ=0.000000D+00 E= 2.948664D-01 Symmetry=a1
MO Center= 2.5D-14, 2.5D-14, 7.9D-06, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -3.708704 2 Cr pz 26 3.708636 1 Cr pz
7 -2.987790 1 Cr s 60 -2.987690 2 Cr s
97 2.221595 2 Cr d 0 44 2.221583 1 Cr d 0
61 1.473989 2 Cr s 8 1.473880 1 Cr s
23 -0.583757 1 Cr pz 76 0.583741 2 Cr pz
Vector 48 Occ=0.000000D+00 E= 2.993562D-01 Symmetry=b1
MO Center= -2.6D-14, 9.6D-16, -3.9D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.039564 2 Cr px 21 1.039564 1 Cr px
24 -0.555573 1 Cr px 77 -0.555555 2 Cr px
45 0.440246 1 Cr d 1 98 -0.440237 2 Cr d 1
18 -0.317914 1 Cr px 71 -0.317914 2 Cr px
Vector 49 Occ=0.000000D+00 E= 2.993562D-01 Symmetry=b2
MO Center= 1.9D-15, -2.6D-14, -3.9D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.039564 2 Cr py 22 1.039564 1 Cr py
25 -0.555573 1 Cr py 78 -0.555555 2 Cr py
43 -0.440246 1 Cr d -1 96 0.440237 2 Cr d -1
19 -0.317914 1 Cr py 72 -0.317914 2 Cr py
Vector 50 Occ=0.000000D+00 E= 3.085682D-01 Symmetry=a1
MO Center= -2.3D-29, 5.7D-30, -8.7D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 12.503128 1 Cr s 61 -12.503116 2 Cr s
60 -12.139771 2 Cr s 7 12.139746 1 Cr s
26 8.044266 1 Cr pz 79 8.044235 2 Cr pz
76 2.017009 2 Cr pz 23 2.017004 1 Cr pz
44 1.617548 1 Cr d 0 97 -1.617529 2 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.985414D-01 Symmetry=a1
MO Center= -4.9D-16, -6.0D-16, -6.1D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -1.757071 1 Cr s 60 -1.757065 2 Cr s
97 1.426503 2 Cr d 0 44 1.426502 1 Cr d 0
79 -1.260074 2 Cr pz 26 1.260071 1 Cr pz
61 1.021539 2 Cr s 8 1.021534 1 Cr s
76 -0.857533 2 Cr pz 23 0.857531 1 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.333267D-01 Symmetry=b1
MO Center= 8.4D-16, -1.6D-16, -3.2D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.318076 2 Cr px 24 -2.318076 1 Cr px
45 2.001999 1 Cr d 1 98 2.001999 2 Cr d 1
21 -1.976283 1 Cr px 74 1.976283 2 Cr px
18 0.364731 1 Cr px 71 -0.364731 2 Cr px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.698881D+00 Symmetry=b2
MO Center= 4.9D-33, 2.5D-18, 9.9D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.549868 2 Cr py 19 0.549867 1 Cr py
66 -0.252736 2 Cr py 13 -0.252736 1 Cr py
69 0.226217 2 Cr py 16 0.226217 1 Cr py
Vector 15 Occ=1.000000D+00 E=-1.698881D+00 Symmetry=b1
MO Center= 2.5D-18, -8.6D-34, 9.9D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.549868 2 Cr px 18 0.549867 1 Cr px
65 -0.252736 2 Cr px 12 -0.252736 1 Cr px
68 0.226217 2 Cr px 15 0.226217 1 Cr px
Vector 16 Occ=1.000000D+00 E=-1.654145D+00 Symmetry=b1
MO Center= 6.9D-19, 4.9D-33, -9.6D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.564179 1 Cr px 71 -0.564179 2 Cr px
12 -0.259372 1 Cr px 65 0.259372 2 Cr px
15 0.234031 1 Cr px 68 -0.234031 2 Cr px
Vector 17 Occ=1.000000D+00 E=-1.654145D+00 Symmetry=b2
MO Center= -1.5D-34, 6.8D-19, -9.6D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.564179 1 Cr py 72 0.564179 2 Cr py
13 0.259372 1 Cr py 66 -0.259372 2 Cr py
16 -0.234031 1 Cr py 69 0.234031 2 Cr py
Vector 18 Occ=1.000000D+00 E=-1.576912D+00 Symmetry=a1
MO Center= -2.6D-16, -1.6D-16, -2.8D-07, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.586374 1 Cr pz 73 0.586374 2 Cr pz
14 -0.268077 1 Cr pz 67 -0.268077 2 Cr pz
17 0.244364 1 Cr pz 70 0.244364 2 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.371240D-01 Symmetry=b2
MO Center= 1.1D-33, 6.6D-18, 3.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.284386 2 Cr d -1 33 0.284386 1 Cr d -1
81 -0.270643 2 Cr d -1 28 0.270643 1 Cr d -1
91 -0.244156 2 Cr d -1 38 0.244156 1 Cr d -1
Vector 20 Occ=1.000000D+00 E=-2.371240D-01 Symmetry=b1
MO Center= 6.5D-18, 5.6D-33, 3.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.284386 2 Cr d 1 35 -0.284386 1 Cr d 1
83 0.270643 2 Cr d 1 30 -0.270643 1 Cr d 1
93 0.244156 2 Cr d 1 40 -0.244156 1 Cr d 1
Vector 21 Occ=1.000000D+00 E=-2.284645D-01 Symmetry=a1
MO Center= -4.2D-16, -2.2D-16, 3.9D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -0.285099 2 Cr d 0 34 -0.285099 1 Cr d 0
82 -0.266430 2 Cr d 0 29 -0.266430 1 Cr d 0
92 -0.215403 2 Cr d 0 39 -0.215403 1 Cr d 0
7 0.185651 1 Cr s 60 0.185651 2 Cr s
Vector 22 Occ=1.000000D+00 E=-1.601173D-01 Symmetry=a1
MO Center= -3.8D-16, -1.2D-16, 8.5D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -0.275587 2 Cr d 2 36 -0.275586 1 Cr d 2
84 -0.270366 2 Cr d 2 31 -0.270365 1 Cr d 2
94 -0.257843 2 Cr d 2 41 -0.257842 1 Cr d 2
Vector 23 Occ=1.000000D+00 E=-1.601172D-01 Symmetry=a2
MO Center= -1.1D-16, -1.7D-16, 8.5D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.275586 2 Cr d -2 32 0.275586 1 Cr d -2
80 0.270366 2 Cr d -2 27 0.270365 1 Cr d -2
90 0.257843 2 Cr d -2 37 0.257842 1 Cr d -2
Vector 24 Occ=1.000000D+00 E=-1.543842D-01 Symmetry=a1
MO Center= 1.3D-16, 2.4D-16, 3.2D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.310636 2 Cr s 7 0.310634 1 Cr s
61 0.290238 2 Cr s 8 0.290237 1 Cr s
59 -0.262696 2 Cr s 6 -0.262696 1 Cr s
58 -0.192947 2 Cr s 5 -0.192946 1 Cr s
Vector 25 Occ=0.000000D+00 E=-8.187991D-02 Symmetry=a1
MO Center= 9.0D-16, 9.3D-16, -1.7D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.445698 1 Cr s 61 1.445697 2 Cr s
7 -0.666381 1 Cr s 60 0.666381 2 Cr s
6 0.177543 1 Cr s 59 -0.177542 2 Cr s
26 -0.150253 1 Cr pz 79 -0.150252 2 Cr pz
Vector 26 Occ=0.000000D+00 E=-8.023772D-02 Symmetry=a1
MO Center= -8.7D-17, -1.9D-16, -8.2D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.309624 1 Cr d 2 89 0.309623 2 Cr d 2
31 -0.305199 1 Cr d 2 84 0.305199 2 Cr d 2
41 -0.273231 1 Cr d 2 94 0.273230 2 Cr d 2
46 -0.168523 1 Cr d 2 99 0.168523 2 Cr d 2
Vector 27 Occ=0.000000D+00 E=-8.023764D-02 Symmetry=a2
MO Center= 1.4D-15, 2.3D-16, -8.2D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.309623 1 Cr d -2 85 -0.309623 2 Cr d -2
27 0.305199 1 Cr d -2 80 -0.305199 2 Cr d -2
37 0.273231 1 Cr d -2 90 -0.273230 2 Cr d -2
42 0.168523 1 Cr d -2 95 -0.168523 2 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.709548D-02 Symmetry=b1
MO Center= -1.6D-16, 2.1D-17, 1.0D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.472249 2 Cr px 24 0.472244 1 Cr px
Vector 29 Occ=0.000000D+00 E=-4.709548D-02 Symmetry=b2
MO Center= -1.8D-16, -1.8D-16, 1.0D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.472249 2 Cr py 25 0.472244 1 Cr py
Vector 30 Occ=0.000000D+00 E=-3.965902D-02 Symmetry=b2
MO Center= -1.2D-15, 7.6D-16, -9.6D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.376370 1 Cr py 78 -0.376364 2 Cr py
28 -0.258451 1 Cr d -1 81 -0.258450 2 Cr d -1
33 -0.257799 1 Cr d -1 86 -0.257799 2 Cr d -1
38 -0.251366 1 Cr d -1 91 -0.251366 2 Cr d -1
Vector 31 Occ=0.000000D+00 E=-3.965902D-02 Symmetry=b1
MO Center= 8.1D-16, -6.0D-16, -9.6D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.376370 1 Cr px 77 0.376364 2 Cr px
30 -0.258451 1 Cr d 1 83 -0.258450 2 Cr d 1
35 -0.257799 1 Cr d 1 88 -0.257799 2 Cr d 1
40 -0.251366 1 Cr d 1 93 -0.251366 2 Cr d 1
Vector 32 Occ=0.000000D+00 E=-2.522016D-03 Symmetry=a1
MO Center= -4.2D-16, -1.9D-16, 1.2D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.888307 2 Cr s 8 0.888306 1 Cr s
7 0.387546 1 Cr s 60 -0.387546 2 Cr s
97 -0.321226 2 Cr d 0 44 0.321226 1 Cr d 0
26 0.316418 1 Cr pz 79 0.316417 2 Cr pz
39 0.283164 1 Cr d 0 92 -0.283164 2 Cr d 0
Vector 33 Occ=0.000000D+00 E= 3.801179D-02 Symmetry=a1
MO Center= 2.5D-32, 2.4D-31, -1.0D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.109549 2 Cr pz 26 -1.109549 1 Cr pz
8 0.187608 1 Cr s 61 0.187606 2 Cr s
59 0.160775 2 Cr s 6 0.160774 1 Cr s
Vector 34 Occ=0.000000D+00 E= 6.461136D-02 Symmetry=a1
MO Center= -5.8D-17, -5.8D-17, 5.4D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -9.926288 2 Cr s 8 9.926281 1 Cr s
79 4.206565 2 Cr pz 26 4.206559 1 Cr pz
7 3.114622 1 Cr s 60 -3.114611 2 Cr s
76 0.778873 2 Cr pz 23 0.778872 1 Cr pz
97 -0.473185 2 Cr d 0 44 0.473183 1 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.659298D-02 Symmetry=b2
MO Center= -3.2D-16, -1.7D-15, 4.3D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.389321 1 Cr py 78 -2.389321 2 Cr py
43 0.582393 1 Cr d -1 96 0.582393 2 Cr d -1
86 0.190543 2 Cr d -1 33 0.190543 1 Cr d -1
81 0.185353 2 Cr d -1 28 0.185353 1 Cr d -1
Vector 36 Occ=0.000000D+00 E= 7.659298D-02 Symmetry=b1
MO Center= -1.8D-15, 1.0D-16, 4.3D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.389321 1 Cr px 77 -2.389321 2 Cr px
45 -0.582393 1 Cr d 1 98 -0.582393 2 Cr d 1
88 -0.190543 2 Cr d 1 35 -0.190543 1 Cr d 1
83 -0.185353 2 Cr d 1 30 -0.185353 1 Cr d 1
Vector 37 Occ=0.000000D+00 E= 7.774455D-02 Symmetry=a1
MO Center= -2.8D-31, -1.3D-30, -5.1D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -2.280932 2 Cr s 7 -2.280914 1 Cr s
8 1.517129 1 Cr s 61 1.517077 2 Cr s
26 1.366123 1 Cr pz 79 -1.366101 2 Cr pz
44 0.556548 1 Cr d 0 97 0.556546 2 Cr d 0
6 0.267078 1 Cr s 59 0.267078 2 Cr s
Vector 38 Occ=0.000000D+00 E= 1.647125D-01 Symmetry=a1
MO Center= 1.0D-16, 1.9D-16, 1.1D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.571318 2 Cr d 2 46 0.571316 1 Cr d 2
94 -0.165839 2 Cr d 2 41 -0.165839 1 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.647125D-01 Symmetry=a2
MO Center= 2.6D-15, 2.2D-16, 1.1D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.571318 2 Cr d -2 42 -0.571316 1 Cr d -2
90 0.165839 2 Cr d -2 37 0.165839 1 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.155934D-01 Symmetry=b1
MO Center= 3.1D-16, -3.5D-16, -1.1D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.813150 2 Cr d 1 45 -0.813148 1 Cr d 1
24 -0.303444 1 Cr px 77 -0.303439 2 Cr px
Vector 41 Occ=0.000000D+00 E= 2.155934D-01 Symmetry=b2
MO Center= -5.1D-17, 7.4D-17, -1.1D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.813150 2 Cr d -1 43 -0.813148 1 Cr d -1
25 0.303444 1 Cr py 78 0.303439 2 Cr py
Vector 42 Occ=0.000000D+00 E= 2.389121D-01 Symmetry=a1
MO Center= 2.1D-15, 1.9D-15, 3.1D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.393550 1 Cr s 60 -1.393546 2 Cr s
97 -0.996380 2 Cr d 0 44 0.996378 1 Cr d 0
8 -0.817404 1 Cr s 61 0.817402 2 Cr s
23 0.562927 1 Cr pz 76 0.562927 2 Cr pz
26 -0.192351 1 Cr pz 79 -0.192347 2 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.459776D-01 Symmetry=a1
MO Center= 3.4D-15, 8.7D-16, -1.1D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.245813 1 Cr d 2 99 1.245813 2 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.459777D-01 Symmetry=a2
MO Center= -3.5D-16, 3.2D-15, -1.1D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.245813 1 Cr d -2 95 -1.245813 2 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b2
MO Center= 4.9D-16, -2.6D-15, 3.6D-06, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -4.155848 2 Cr py 25 4.155846 1 Cr py
96 2.174075 2 Cr d -1 43 2.174074 1 Cr d -1
38 -0.175331 1 Cr d -1 91 -0.175331 2 Cr d -1
Vector 46 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b1
MO Center= -5.1D-15, -2.9D-15, 3.6D-06, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -4.155848 2 Cr px 24 4.155846 1 Cr px
98 -2.174075 2 Cr d 1 45 -2.174074 1 Cr d 1
40 0.175331 1 Cr d 1 93 0.175331 2 Cr d 1
Vector 47 Occ=0.000000D+00 E= 2.948664D-01 Symmetry=a1
MO Center= 2.6D-14, 2.6D-14, 7.9D-06, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.708704 2 Cr pz 26 -3.708636 1 Cr pz
7 2.987790 1 Cr s 60 2.987690 2 Cr s
97 -2.221595 2 Cr d 0 44 -2.221583 1 Cr d 0
61 -1.473989 2 Cr s 8 -1.473880 1 Cr s
23 0.583757 1 Cr pz 76 -0.583741 2 Cr pz
Vector 48 Occ=0.000000D+00 E= 2.993562D-01 Symmetry=b1
MO Center= -2.6D-14, 2.0D-16, -3.9D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.039564 2 Cr px 21 1.039564 1 Cr px
24 -0.555573 1 Cr px 77 -0.555555 2 Cr px
45 0.440246 1 Cr d 1 98 -0.440237 2 Cr d 1
18 -0.317914 1 Cr px 71 -0.317914 2 Cr px
Vector 49 Occ=0.000000D+00 E= 2.993562D-01 Symmetry=b2
MO Center= -2.5D-15, -2.6D-14, -3.9D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -1.039564 2 Cr py 22 -1.039564 1 Cr py
25 0.555573 1 Cr py 78 0.555555 2 Cr py
43 0.440246 1 Cr d -1 96 -0.440237 2 Cr d -1
19 0.317914 1 Cr py 72 0.317914 2 Cr py
Vector 50 Occ=0.000000D+00 E= 3.085682D-01 Symmetry=a1
MO Center= 3.8D-29, -4.0D-30, -8.7D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -12.503128 1 Cr s 61 12.503116 2 Cr s
60 12.139771 2 Cr s 7 -12.139746 1 Cr s
26 -8.044266 1 Cr pz 79 -8.044235 2 Cr pz
76 -2.017009 2 Cr pz 23 -2.017004 1 Cr pz
44 -1.617548 1 Cr d 0 97 1.617529 2 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.985414D-01 Symmetry=a1
MO Center= -4.6D-16, -3.9D-16, -6.1D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.757071 1 Cr s 60 1.757065 2 Cr s
97 -1.426503 2 Cr d 0 44 -1.426502 1 Cr d 0
79 1.260074 2 Cr pz 26 -1.260071 1 Cr pz
61 -1.021539 2 Cr s 8 -1.021534 1 Cr s
76 0.857533 2 Cr pz 23 -0.857531 1 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.333267D-01 Symmetry=b1
MO Center= -9.5D-17, -3.1D-16, -3.2D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -2.318076 2 Cr px 24 2.318076 1 Cr px
45 -2.001999 1 Cr d 1 98 -2.001999 2 Cr d 1
21 1.976283 1 Cr px 74 -1.976283 2 Cr px
18 -0.364731 1 Cr px 71 0.364731 2 Cr px
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 10 9
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 58 57 59 60
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 73 72 74 75 76 77 78 79 80
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 85 84 86 87 89 88 90
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 100 99
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 101 102 103 104 105 106
beta 101 102 103 104 105 106
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 0.0000 (Exact = 0.0000)
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
239.055272453125 0.000000000000 0.000000000000
0.000000000000 239.055272453125 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000023 -0.000012 -0.000012 0.000000
2 2 0 0 -25.288777 -12.644388 -12.644388 0.000000
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -25.288777 -12.644388 -12.644388 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -22.454326 -66.456960 -66.456960 110.459594
Parallel integral file used 73 records with 0 large values
Line search:
step= 1.00 grad=-1.7D-04 hess= 1.1D-04 energy= -2088.382879 mode=downhill
new step= 0.76 predicted energy= -2088.382885
--------
Step 2
--------
Geometry "geometry" -> "cr2"
----------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 cr 24.0000 0.00000000 0.00000000 -0.80399770
2 cr 24.0000 0.00000000 0.00000000 0.80399770
Atomic Mass
-----------
cr 51.940500
Effective nuclear repulsion energy (a.u.) 189.5565715553
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
NWChem DFT Module
-----------------
Cr2 dimer - Closed Shell solution
Caching 1-el integrals
itol2e modified to match energy
convergence criterion.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 106
number of shells: 38
Convergence on energy requested: 1.00D-09
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBEOP Method XC Functional
PerdewBurkeErnzerhof Exchange Functional 1.000
OP_PBE96 Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
cr 1.40 112 11.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Smearing applied: 0.10D-02 (hartree)
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-12
AO Gaussian exp screening on grid/accAOfunc: 21
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-10
Loading old vectors from job with title :
Cr2 dimer - Closed Shell solution
Symmetry analysis of molecular orbitals - initial alpha
-------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 a1
6 a1 7 b1 8 b2 9 b2 10 b1
11 a1 12 a1 13 a1 14 b2 15 b1
16 b1 17 b2 18 a1 19 b2 20 b1
21 a1 22 a1 23 a2 24 a1 25 a1
26 a1 27 a2 28 b1 29 b2 30 b2
31 b1 32 a1 33 a1 34 a1
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 a1
6 a1 7 b2 8 b1 9 b1 10 b2
11 a1 12 a1 13 a1 14 b2 15 b1
16 b1 17 b2 18 a1 19 b2 20 b1
21 a1 22 a1 23 a2 24 a1 25 a1
26 a1 27 a2 28 b1 29 b2 30 b2
31 b1 32 a1 33 a1 34 a1
Time after variat. SCF: 122.4
sigma= .10D-02 eFermi= 0.00000 T*S= -9.75E-07 nel(1)= 24.00 nel(2)= 24.00
Time prior to 1st pass: 122.5
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 42 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.414D+05 #integrals = 3.063D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 13 Max. recs in file = 111204
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09192 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 13.47 13467009
Stack Space remaining (MW): 16.38 16382801
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2088.3828818516 -2.28D+03 2.23D-05 9.99D-06 125.4
2.23D-05 9.99D-06
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09213 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 2 -2088.3828838632 -2.01D-06 1.75D-05 6.91D-06 125.9
1.75D-05 6.91D-06
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09206 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 3 -2088.3828827566 1.11D-06 3.40D-05 1.36D-05 126.5
3.40D-05 1.36D-05
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09200 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 4 -2088.3827876325 9.51D-05 3.03D-05 5.11D-04 127.1
3.03D-05 5.11D-04
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09201 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 5 -2088.3828857635 -9.81D-05 4.52D-07 3.47D-08 127.7
4.52D-07 3.47D-08
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09201 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 6 -2088.3828857696 -6.07D-09 1.52D-07 1.81D-09 128.3
1.52D-07 1.81D-09
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09201 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 7 -2088.3828857700 -4.62D-10 6.00D-08 7.35D-11 128.9
6.00D-08 7.35D-11
Total DFT energy = -2088.382885770016
One electron energy = -3252.291569972328
Coulomb energy = 1071.162267727099
Exchange-Corr. energy = -96.810155080130
Nuclear repulsion energy = 189.556571555343
Numeric. integr. density = 48.000000490996
Total iterative time = 6.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.698502D+00 Symmetry=b1
MO Center= -5.7D-18, 1.3D-32, -4.1D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.549936 1 Cr px 71 0.549935 2 Cr px
12 -0.252773 1 Cr px 65 -0.252773 2 Cr px
15 0.226268 1 Cr px 68 0.226268 2 Cr px
Vector 15 Occ=1.000000D+00 E=-1.698502D+00 Symmetry=b2
MO Center= 6.2D-33, -5.7D-18, -4.1D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.549936 1 Cr py 72 0.549935 2 Cr py
13 -0.252773 1 Cr py 66 -0.252773 2 Cr py
16 0.226268 1 Cr py 69 0.226268 2 Cr py
Vector 16 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b2
MO Center= 4.8D-35, 6.8D-19, 4.0D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.564122 2 Cr py 19 0.564122 1 Cr py
66 0.259355 2 Cr py 13 -0.259355 1 Cr py
69 -0.234017 2 Cr py 16 0.234017 1 Cr py
Vector 17 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b1
MO Center= 6.8D-19, 4.9D-33, 4.0D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.564122 2 Cr px 18 -0.564122 1 Cr px
65 -0.259355 2 Cr px 12 0.259355 1 Cr px
68 0.234017 2 Cr px 15 -0.234017 1 Cr px
Vector 18 Occ=1.000000D+00 E=-1.577696D+00 Symmetry=a1
MO Center= -2.5D-16, -2.7D-16, 1.2D-07, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -0.586195 2 Cr pz 20 -0.586194 1 Cr pz
67 0.268017 2 Cr pz 14 0.268017 1 Cr pz
70 -0.244286 2 Cr pz 17 -0.244286 1 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.365225D-01 Symmetry=b2
MO Center= -3.5D-32, 2.3D-16, -1.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -0.284248 1 Cr d -1 86 0.284248 2 Cr d -1
28 -0.270593 1 Cr d -1 81 0.270593 2 Cr d -1
38 -0.244304 1 Cr d -1 91 0.244304 2 Cr d -1
Vector 20 Occ=1.000000D+00 E=-2.365225D-01 Symmetry=b1
MO Center= 2.3D-16, -3.4D-32, -1.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.284248 1 Cr d 1 88 0.284248 2 Cr d 1
30 -0.270593 1 Cr d 1 83 0.270593 2 Cr d 1
40 -0.244304 1 Cr d 1 93 0.244304 2 Cr d 1
Vector 21 Occ=1.000000D+00 E=-2.278862D-01 Symmetry=a1
MO Center= -4.4D-16, -4.9D-16, -1.7D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.285190 1 Cr d 0 87 -0.285190 2 Cr d 0
29 -0.266574 1 Cr d 0 82 -0.266574 2 Cr d 0
39 -0.215811 1 Cr d 0 92 -0.215811 2 Cr d 0
60 0.184956 2 Cr s 7 0.184956 1 Cr s
Vector 22 Occ=1.000000D+00 E=-1.597654D-01 Symmetry=a1
MO Center= -3.0D-16, -3.7D-16, -3.6D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.275606 1 Cr d 2 89 0.275606 2 Cr d 2
31 0.270409 1 Cr d 2 84 0.270409 2 Cr d 2
41 0.257848 1 Cr d 2 94 0.257848 2 Cr d 2
Vector 23 Occ=1.000000D+00 E=-1.597653D-01 Symmetry=a2
MO Center= -2.6D-16, -4.4D-16, -3.6D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.275606 1 Cr d -2 85 0.275606 2 Cr d -2
27 0.270409 1 Cr d -2 80 0.270409 2 Cr d -2
37 0.257848 1 Cr d -2 90 0.257848 2 Cr d -2
Vector 24 Occ=1.000000D+00 E=-1.545086D-01 Symmetry=a1
MO Center= 2.0D-16, 2.1D-16, -1.4D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.311246 1 Cr s 60 0.311246 2 Cr s
8 0.289920 1 Cr s 61 0.289919 2 Cr s
6 -0.262692 1 Cr s 59 -0.262692 2 Cr s
5 -0.193149 1 Cr s 58 -0.193148 2 Cr s
Vector 25 Occ=0.000000D+00 E=-8.193619D-02 Symmetry=a1
MO Center= -4.3D-31, -8.2D-32, 7.3D-07, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.441733 2 Cr s 8 -1.441733 1 Cr s
60 0.664051 2 Cr s 7 -0.664051 1 Cr s
59 -0.177681 2 Cr s 6 0.177681 1 Cr s
Vector 26 Occ=0.000000D+00 E=-8.035963D-02 Symmetry=a1
MO Center= -4.3D-15, 2.2D-15, 3.5D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.309574 2 Cr d 2 36 -0.309574 1 Cr d 2
84 0.305148 2 Cr d 2 31 -0.305148 1 Cr d 2
94 0.273141 2 Cr d 2 41 -0.273141 1 Cr d 2
99 0.168349 2 Cr d 2 46 -0.168349 1 Cr d 2
Vector 27 Occ=0.000000D+00 E=-8.035955D-02 Symmetry=a2
MO Center= -9.8D-16, -8.0D-16, 3.5D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.309574 2 Cr d -2 32 -0.309574 1 Cr d -2
80 0.305148 2 Cr d -2 27 -0.305148 1 Cr d -2
90 0.273141 2 Cr d -2 37 -0.273141 1 Cr d -2
95 0.168349 2 Cr d -2 42 -0.168349 1 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.701947D-02 Symmetry=b1
MO Center= -2.0D-16, -1.5D-18, -4.5D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.472426 1 Cr px 77 0.472424 2 Cr px
Vector 29 Occ=0.000000D+00 E=-4.701947D-02 Symmetry=b2
MO Center= -1.2D-16, -2.6D-17, -4.5D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.472426 1 Cr py 78 -0.472424 2 Cr py
Vector 30 Occ=0.000000D+00 E=-3.995504D-02 Symmetry=b2
MO Center= 1.4D-15, -2.1D-15, 4.3D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.372767 2 Cr py 25 -0.372765 1 Cr py
81 0.258802 2 Cr d -1 28 0.258802 1 Cr d -1
86 0.258165 2 Cr d -1 33 0.258165 1 Cr d -1
91 0.251483 2 Cr d -1 38 0.251483 1 Cr d -1
Vector 31 Occ=0.000000D+00 E=-3.995504D-02 Symmetry=b1
MO Center= 4.1D-15, 8.8D-16, 4.3D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.372767 2 Cr px 24 -0.372765 1 Cr px
83 -0.258802 2 Cr d 1 30 -0.258802 1 Cr d 1
88 -0.258165 2 Cr d 1 35 -0.258165 1 Cr d 1
93 -0.251483 2 Cr d 1 40 -0.251483 1 Cr d 1
Vector 32 Occ=0.000000D+00 E=-3.145547D-03 Symmetry=a1
MO Center= -4.3D-16, -8.0D-16, -5.2D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.875896 1 Cr s 61 0.875896 2 Cr s
60 0.382682 2 Cr s 7 -0.382682 1 Cr s
44 -0.319655 1 Cr d 0 97 0.319655 2 Cr d 0
79 -0.311496 2 Cr pz 26 -0.311496 1 Cr pz
92 0.283181 2 Cr d 0 39 -0.283180 1 Cr d 0
Vector 33 Occ=0.000000D+00 E= 3.777627D-02 Symmetry=a1
MO Center= 3.0D-30, 3.0D-30, 4.6D-07, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.103309 1 Cr pz 79 -1.103309 2 Cr pz
61 -0.191111 2 Cr s 8 -0.191110 1 Cr s
6 -0.160671 1 Cr s 59 -0.160671 2 Cr s
Vector 34 Occ=0.000000D+00 E= 6.464384D-02 Symmetry=a1
MO Center= -3.0D-30, -3.7D-30, -2.3D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -9.908702 1 Cr s 61 9.908699 2 Cr s
26 -4.202691 1 Cr pz 79 -4.202688 2 Cr pz
60 3.094141 2 Cr s 7 -3.094136 1 Cr s
23 -0.774623 1 Cr pz 76 -0.774623 2 Cr pz
44 -0.473401 1 Cr d 0 97 0.473400 2 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.643497D-02 Symmetry=b1
MO Center= -1.7D-16, -3.9D-16, -1.6D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -2.381051 2 Cr px 24 2.381051 1 Cr px
98 -0.579411 2 Cr d 1 45 -0.579411 1 Cr d 1
35 -0.190173 1 Cr d 1 88 -0.190173 2 Cr d 1
30 -0.184979 1 Cr d 1 83 -0.184979 2 Cr d 1
Vector 36 Occ=0.000000D+00 E= 7.643497D-02 Symmetry=b2
MO Center= -5.9D-16, -2.5D-16, -1.6D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -2.381051 2 Cr py 25 2.381051 1 Cr py
96 0.579411 2 Cr d -1 43 0.579411 1 Cr d -1
33 0.190173 1 Cr d -1 86 0.190173 2 Cr d -1
28 0.184979 1 Cr d -1 81 0.184979 2 Cr d -1
Vector 37 Occ=0.000000D+00 E= 7.783189D-02 Symmetry=a1
MO Center= -1.1D-30, 2.0D-31, 2.2D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -2.278523 1 Cr s 60 -2.278515 2 Cr s
61 1.515693 2 Cr s 8 1.515671 1 Cr s
79 -1.362390 2 Cr pz 26 1.362380 1 Cr pz
97 0.554927 2 Cr d 0 44 0.554926 1 Cr d 0
59 0.266820 2 Cr s 6 0.266819 1 Cr s
Vector 38 Occ=0.000000D+00 E= 1.647766D-01 Symmetry=a1
MO Center= -4.3D-16, -6.5D-16, -4.9D-07, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.571419 1 Cr d 2 99 0.571418 2 Cr d 2
41 -0.165907 1 Cr d 2 94 -0.165907 2 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.647767D-01 Symmetry=a2
MO Center= 2.6D-15, -8.7D-17, -4.9D-07, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.571419 1 Cr d -2 95 0.571418 2 Cr d -2
37 -0.165907 1 Cr d -2 90 -0.165907 2 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.156645D-01 Symmetry=b1
MO Center= 2.8D-16, -3.9D-17, 4.7D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -0.812501 1 Cr d 1 98 0.812500 2 Cr d 1
77 -0.303179 2 Cr px 24 -0.303176 1 Cr px
Vector 41 Occ=0.000000D+00 E= 2.156645D-01 Symmetry=b2
MO Center= -3.1D-17, -4.8D-17, 4.7D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.812501 1 Cr d -1 96 0.812500 2 Cr d -1
78 0.303179 2 Cr py 25 0.303176 1 Cr py
Vector 42 Occ=0.000000D+00 E= 2.386063D-01 Symmetry=a1
MO Center= 2.5D-15, 2.9D-15, -1.3D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.376286 2 Cr s 7 -1.376285 1 Cr s
44 -0.993741 1 Cr d 0 97 0.993740 2 Cr d 0
61 -0.833062 2 Cr s 8 0.833061 1 Cr s
76 -0.562190 2 Cr pz 23 -0.562190 1 Cr pz
79 0.203784 2 Cr pz 26 0.203782 1 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.459638D-01 Symmetry=a1
MO Center= 1.1D-15, 1.5D-15, 4.9D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.244323 2 Cr d 2 46 -1.244323 1 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.459638D-01 Symmetry=a2
MO Center= 6.4D-16, 2.5D-15, 4.9D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -1.244323 2 Cr d -2 42 1.244323 1 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b2
MO Center= -1.8D-16, -3.9D-15, -1.6D-06, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.150737 1 Cr py 78 -4.150736 2 Cr py
43 2.174493 1 Cr d -1 96 2.174493 2 Cr d -1
91 -0.174972 2 Cr d -1 38 -0.174972 1 Cr d -1
Vector 46 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b1
MO Center= -3.2D-15, -2.1D-15, -1.6D-06, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.150737 1 Cr px 77 4.150736 2 Cr px
45 2.174493 1 Cr d 1 98 2.174493 2 Cr d 1
93 -0.174972 2 Cr d 1 40 -0.174972 1 Cr d 1
Vector 47 Occ=0.000000D+00 E= 2.951067D-01 Symmetry=a1
MO Center= 2.6D-14, 2.6D-14, -3.5D-06, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.700535 1 Cr pz 79 -3.700505 2 Cr pz
60 -2.984744 2 Cr s 7 -2.984701 1 Cr s
44 2.219519 1 Cr d 0 97 2.219514 2 Cr d 0
8 1.472479 1 Cr s 61 1.472432 2 Cr s
76 0.587245 2 Cr pz 23 -0.587238 1 Cr pz
Vector 48 Occ=0.000000D+00 E= 2.993613D-01 Symmetry=b2
MO Center= -2.5D-15, -2.5D-14, 1.7D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.039685 1 Cr py 75 1.039685 2 Cr py
78 -0.555790 2 Cr py 25 -0.555783 1 Cr py
96 0.439146 2 Cr d -1 43 -0.439142 1 Cr d -1
72 -0.317857 2 Cr py 19 -0.317857 1 Cr py
Vector 49 Occ=0.000000D+00 E= 2.993613D-01 Symmetry=b1
MO Center= -2.6D-14, 1.6D-16, 1.7D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -1.039685 1 Cr px 74 -1.039685 2 Cr px
77 0.555790 2 Cr px 24 0.555783 1 Cr px
98 0.439146 2 Cr d 1 45 -0.439142 1 Cr d 1
71 0.317857 2 Cr px 18 0.317857 1 Cr px
Vector 50 Occ=0.000000D+00 E= 3.088096D-01 Symmetry=a1
MO Center= 3.8D-31, 5.6D-30, 3.8D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 12.477256 2 Cr s 8 -12.477251 1 Cr s
7 -12.086294 1 Cr s 60 12.086283 2 Cr s
79 -8.035789 2 Cr pz 26 -8.035775 1 Cr pz
23 -2.004578 1 Cr pz 76 -2.004576 2 Cr pz
97 1.617749 2 Cr d 0 44 -1.617741 1 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.977714D-01 Symmetry=a1
MO Center= -3.7D-17, -1.3D-16, 2.7D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.755646 2 Cr s 7 1.755644 1 Cr s
44 -1.425569 1 Cr d 0 97 -1.425569 2 Cr d 0
26 -1.255075 1 Cr pz 79 1.255074 2 Cr pz
8 -1.020694 1 Cr s 61 -1.020692 2 Cr s
23 -0.854566 1 Cr pz 76 0.854565 2 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.326360D-01 Symmetry=b2
MO Center= -5.3D-16, 5.9D-17, 1.4D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.308663 1 Cr py 78 -2.308663 2 Cr py
96 1.999277 2 Cr d -1 43 1.999276 1 Cr d -1
75 -1.970300 2 Cr py 22 1.970300 1 Cr py
72 0.364607 2 Cr py 19 -0.364607 1 Cr py
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.698502D+00 Symmetry=b2
MO Center= -2.4D-33, -5.7D-18, -4.1D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.549936 1 Cr py 72 0.549935 2 Cr py
13 -0.252773 1 Cr py 66 -0.252773 2 Cr py
16 0.226268 1 Cr py 69 0.226268 2 Cr py
Vector 15 Occ=1.000000D+00 E=-1.698502D+00 Symmetry=b1
MO Center= -5.7D-18, -6.6D-33, -4.1D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.549936 1 Cr px 71 -0.549935 2 Cr px
12 0.252773 1 Cr px 65 0.252773 2 Cr px
15 -0.226268 1 Cr px 68 -0.226268 2 Cr px
Vector 16 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b2
MO Center= -1.3D-34, 6.8D-19, 4.0D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.564122 2 Cr py 19 0.564122 1 Cr py
66 0.259355 2 Cr py 13 -0.259355 1 Cr py
69 -0.234017 2 Cr py 16 0.234017 1 Cr py
Vector 17 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b1
MO Center= 6.8D-19, 4.9D-33, 4.0D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.564122 2 Cr px 18 -0.564122 1 Cr px
65 -0.259355 2 Cr px 12 0.259355 1 Cr px
68 0.234017 2 Cr px 15 -0.234017 1 Cr px
Vector 18 Occ=1.000000D+00 E=-1.577696D+00 Symmetry=a1
MO Center= -3.1D-16, -2.8D-16, 1.2D-07, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.586195 2 Cr pz 20 0.586194 1 Cr pz
67 -0.268017 2 Cr pz 14 -0.268017 1 Cr pz
70 0.244286 2 Cr pz 17 0.244286 1 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.365225D-01 Symmetry=b2
MO Center= -2.2D-32, 2.3D-16, -1.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.284248 1 Cr d -1 86 -0.284248 2 Cr d -1
28 0.270593 1 Cr d -1 81 -0.270593 2 Cr d -1
38 0.244304 1 Cr d -1 91 -0.244304 2 Cr d -1
Vector 20 Occ=1.000000D+00 E=-2.365225D-01 Symmetry=b1
MO Center= 2.3D-16, -2.4D-32, -1.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.284248 1 Cr d 1 88 -0.284248 2 Cr d 1
30 0.270593 1 Cr d 1 83 -0.270593 2 Cr d 1
40 0.244304 1 Cr d 1 93 -0.244304 2 Cr d 1
Vector 21 Occ=1.000000D+00 E=-2.278862D-01 Symmetry=a1
MO Center= -4.7D-16, -3.8D-16, -1.7D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.285190 1 Cr d 0 87 -0.285190 2 Cr d 0
29 -0.266574 1 Cr d 0 82 -0.266574 2 Cr d 0
39 -0.215811 1 Cr d 0 92 -0.215811 2 Cr d 0
60 0.184956 2 Cr s 7 0.184956 1 Cr s
Vector 22 Occ=1.000000D+00 E=-1.597654D-01 Symmetry=a1
MO Center= -7.4D-16, 5.3D-16, -3.6D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.275606 1 Cr d 2 89 -0.275606 2 Cr d 2
31 -0.270409 1 Cr d 2 84 -0.270409 2 Cr d 2
41 -0.257848 1 Cr d 2 94 -0.257848 2 Cr d 2
Vector 23 Occ=1.000000D+00 E=-1.597653D-01 Symmetry=a2
MO Center= -4.4D-16, -1.1D-16, -3.6D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -0.275606 1 Cr d -2 85 -0.275606 2 Cr d -2
27 -0.270409 1 Cr d -2 80 -0.270409 2 Cr d -2
37 -0.257848 1 Cr d -2 90 -0.257848 2 Cr d -2
Vector 24 Occ=1.000000D+00 E=-1.545086D-01 Symmetry=a1
MO Center= 2.3D-16, 1.7D-16, -1.4D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.311246 1 Cr s 60 0.311246 2 Cr s
8 0.289920 1 Cr s 61 0.289919 2 Cr s
6 -0.262692 1 Cr s 59 -0.262692 2 Cr s
5 -0.193149 1 Cr s 58 -0.193148 2 Cr s
Vector 25 Occ=0.000000D+00 E=-8.193619D-02 Symmetry=a1
MO Center= 1.0D-15, 9.6D-16, 7.3D-07, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.441733 2 Cr s 8 1.441733 1 Cr s
60 -0.664051 2 Cr s 7 0.664051 1 Cr s
59 0.177681 2 Cr s 6 -0.177681 1 Cr s
Vector 26 Occ=0.000000D+00 E=-8.035963D-02 Symmetry=a1
MO Center= 5.6D-16, 9.8D-17, 3.5D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.309574 2 Cr d 2 36 -0.309574 1 Cr d 2
84 0.305148 2 Cr d 2 31 -0.305148 1 Cr d 2
94 0.273141 2 Cr d 2 41 -0.273141 1 Cr d 2
99 0.168349 2 Cr d 2 46 -0.168349 1 Cr d 2
Vector 27 Occ=0.000000D+00 E=-8.035955D-02 Symmetry=a2
MO Center= 3.2D-17, -1.3D-15, 3.5D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.309574 2 Cr d -2 32 0.309574 1 Cr d -2
80 -0.305148 2 Cr d -2 27 0.305148 1 Cr d -2
90 -0.273141 2 Cr d -2 37 0.273141 1 Cr d -2
95 -0.168349 2 Cr d -2 42 0.168349 1 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.701947D-02 Symmetry=b2
MO Center= -2.2D-16, -9.6D-16, -4.5D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.472426 1 Cr py 78 0.472424 2 Cr py
Vector 29 Occ=0.000000D+00 E=-4.701947D-02 Symmetry=b1
MO Center= 1.2D-17, -1.3D-17, -4.5D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.472426 1 Cr px 77 -0.472424 2 Cr px
Vector 30 Occ=0.000000D+00 E=-3.995504D-02 Symmetry=b2
MO Center= -2.5D-16, -7.9D-17, 4.3D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.372767 2 Cr py 25 -0.372765 1 Cr py
81 0.258802 2 Cr d -1 28 0.258802 1 Cr d -1
86 0.258165 2 Cr d -1 33 0.258165 1 Cr d -1
91 0.251483 2 Cr d -1 38 0.251483 1 Cr d -1
Vector 31 Occ=0.000000D+00 E=-3.995504D-02 Symmetry=b1
MO Center= 2.1D-16, 1.4D-15, 4.3D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.372767 2 Cr px 24 -0.372765 1 Cr px
83 -0.258802 2 Cr d 1 30 -0.258802 1 Cr d 1
88 -0.258165 2 Cr d 1 35 -0.258165 1 Cr d 1
93 -0.251483 2 Cr d 1 40 -0.251483 1 Cr d 1
Vector 32 Occ=0.000000D+00 E=-3.145547D-03 Symmetry=a1
MO Center= -3.7D-16, -4.3D-16, -5.2D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.875896 1 Cr s 61 0.875896 2 Cr s
60 0.382682 2 Cr s 7 -0.382682 1 Cr s
44 -0.319655 1 Cr d 0 97 0.319655 2 Cr d 0
79 -0.311496 2 Cr pz 26 -0.311496 1 Cr pz
92 0.283181 2 Cr d 0 39 -0.283180 1 Cr d 0
Vector 33 Occ=0.000000D+00 E= 3.777627D-02 Symmetry=a1
MO Center= -1.1D-15, -1.5D-15, 4.6D-07, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.103309 1 Cr pz 79 -1.103309 2 Cr pz
61 -0.191111 2 Cr s 8 -0.191110 1 Cr s
6 -0.160671 1 Cr s 59 -0.160671 2 Cr s
Vector 34 Occ=0.000000D+00 E= 6.464384D-02 Symmetry=a1
MO Center= -2.8D-29, -2.9D-29, -2.3D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -9.908702 1 Cr s 61 9.908699 2 Cr s
26 -4.202691 1 Cr pz 79 -4.202688 2 Cr pz
60 3.094141 2 Cr s 7 -3.094136 1 Cr s
23 -0.774623 1 Cr pz 76 -0.774623 2 Cr pz
44 -0.473401 1 Cr d 0 97 0.473400 2 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.643497D-02 Symmetry=b1
MO Center= -1.9D-15, -3.0D-16, -1.6D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -2.381051 2 Cr px 24 2.381051 1 Cr px
98 -0.579411 2 Cr d 1 45 -0.579411 1 Cr d 1
35 -0.190173 1 Cr d 1 88 -0.190173 2 Cr d 1
30 -0.184979 1 Cr d 1 83 -0.184979 2 Cr d 1
Vector 36 Occ=0.000000D+00 E= 7.643497D-02 Symmetry=b2
MO Center= 5.3D-17, -1.3D-15, -1.6D-08, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.381051 2 Cr py 25 -2.381051 1 Cr py
96 -0.579411 2 Cr d -1 43 -0.579411 1 Cr d -1
33 -0.190173 1 Cr d -1 86 -0.190173 2 Cr d -1
28 -0.184979 1 Cr d -1 81 -0.184979 2 Cr d -1
Vector 37 Occ=0.000000D+00 E= 7.783189D-02 Symmetry=a1
MO Center= -6.0D-31, -8.4D-31, 2.2D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -2.278523 1 Cr s 60 -2.278515 2 Cr s
61 1.515693 2 Cr s 8 1.515671 1 Cr s
79 -1.362390 2 Cr pz 26 1.362380 1 Cr pz
97 0.554927 2 Cr d 0 44 0.554926 1 Cr d 0
59 0.266820 2 Cr s 6 0.266819 1 Cr s
Vector 38 Occ=0.000000D+00 E= 1.647766D-01 Symmetry=a1
MO Center= 2.5D-15, -2.4D-16, -4.9D-07, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.571419 1 Cr d 2 99 -0.571418 2 Cr d 2
41 0.165907 1 Cr d 2 94 0.165907 2 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.647767D-01 Symmetry=a2
MO Center= -7.3D-16, -1.5D-15, -4.9D-07, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.571419 1 Cr d -2 95 0.571418 2 Cr d -2
37 -0.165907 1 Cr d -2 90 -0.165907 2 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.156645D-01 Symmetry=b1
MO Center= 1.0D-15, 1.1D-16, 4.7D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -0.812501 1 Cr d 1 98 0.812500 2 Cr d 1
77 -0.303179 2 Cr px 24 -0.303176 1 Cr px
Vector 41 Occ=0.000000D+00 E= 2.156645D-01 Symmetry=b2
MO Center= 2.4D-16, 1.3D-15, 4.7D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.812501 1 Cr d -1 96 -0.812500 2 Cr d -1
78 -0.303179 2 Cr py 25 -0.303176 1 Cr py
Vector 42 Occ=0.000000D+00 E= 2.386063D-01 Symmetry=a1
MO Center= 2.0D-15, 2.0D-15, -1.3D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.376286 2 Cr s 7 1.376285 1 Cr s
44 0.993741 1 Cr d 0 97 -0.993740 2 Cr d 0
61 0.833062 2 Cr s 8 -0.833061 1 Cr s
76 0.562190 2 Cr pz 23 0.562190 1 Cr pz
79 -0.203784 2 Cr pz 26 -0.203782 1 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.459638D-01 Symmetry=a1
MO Center= 2.7D-15, -5.9D-17, 4.9D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.244323 2 Cr d 2 46 1.244323 1 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.459638D-01 Symmetry=a2
MO Center= 2.7D-15, -8.7D-16, 4.9D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.244323 2 Cr d -2 42 -1.244323 1 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b1
MO Center= -4.8D-15, 9.7D-16, -1.6D-06, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.150737 1 Cr px 77 4.150736 2 Cr px
45 2.174493 1 Cr d 1 98 2.174493 2 Cr d 1
93 -0.174972 2 Cr d 1 40 -0.174972 1 Cr d 1
Vector 46 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b2
MO Center= -2.5D-15, -2.0D-15, -1.6D-06, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -4.150737 1 Cr py 78 4.150736 2 Cr py
43 -2.174493 1 Cr d -1 96 -2.174493 2 Cr d -1
91 0.174972 2 Cr d -1 38 0.174972 1 Cr d -1
Vector 47 Occ=0.000000D+00 E= 2.951067D-01 Symmetry=a1
MO Center= 2.5D-14, 2.6D-14, -3.5D-06, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.700535 1 Cr pz 79 -3.700505 2 Cr pz
60 -2.984744 2 Cr s 7 -2.984701 1 Cr s
44 2.219519 1 Cr d 0 97 2.219514 2 Cr d 0
8 1.472479 1 Cr s 61 1.472432 2 Cr s
76 0.587245 2 Cr pz 23 -0.587238 1 Cr pz
Vector 48 Occ=0.000000D+00 E= 2.993613D-01 Symmetry=b2
MO Center= 6.9D-16, -2.6D-14, 1.7D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.039685 1 Cr py 75 -1.039685 2 Cr py
78 0.555790 2 Cr py 25 0.555783 1 Cr py
96 -0.439146 2 Cr d -1 43 0.439142 1 Cr d -1
72 0.317857 2 Cr py 19 0.317857 1 Cr py
Vector 49 Occ=0.000000D+00 E= 2.993613D-01 Symmetry=b1
MO Center= -2.8D-14, 1.4D-15, 1.7D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -1.039685 1 Cr px 74 -1.039685 2 Cr px
77 0.555790 2 Cr px 24 0.555783 1 Cr px
98 0.439146 2 Cr d 1 45 -0.439142 1 Cr d 1
71 0.317857 2 Cr px 18 0.317857 1 Cr px
Vector 50 Occ=0.000000D+00 E= 3.088096D-01 Symmetry=a1
MO Center= -1.0D-29, -3.2D-29, 3.8D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -12.477256 2 Cr s 8 12.477251 1 Cr s
7 12.086294 1 Cr s 60 -12.086283 2 Cr s
79 8.035789 2 Cr pz 26 8.035775 1 Cr pz
23 2.004578 1 Cr pz 76 2.004576 2 Cr pz
97 -1.617749 2 Cr d 0 44 1.617741 1 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.977714D-01 Symmetry=a1
MO Center= -1.1D-15, -8.3D-16, 2.7D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.755646 2 Cr s 7 1.755644 1 Cr s
44 -1.425569 1 Cr d 0 97 -1.425569 2 Cr d 0
26 -1.255075 1 Cr pz 79 1.255074 2 Cr pz
8 -1.020694 1 Cr s 61 -1.020692 2 Cr s
23 -0.854566 1 Cr pz 76 0.854565 2 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.326360D-01 Symmetry=b2
MO Center= -2.4D-16, 4.2D-16, 1.4D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.308663 1 Cr py 78 -2.308663 2 Cr py
96 1.999277 2 Cr d -1 43 1.999276 1 Cr d -1
75 -1.970300 2 Cr py 22 1.970300 1 Cr py
72 0.364607 2 Cr py 19 -0.364607 1 Cr py
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 10 9
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 15 14 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 29 28 30
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 46 45 47 48 49 50
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 58 57 59 60
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 85 84 86 87 88 89 90
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 100 99
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 101 102 103 104 105 106
beta 101 102 103 104 105 106
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 0.0000 (Exact = 0.0000)
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
239.796813008805 0.000000000000 0.000000000000
0.000000000000 239.796813008805 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000010 0.000005 0.000005 0.000000
2 2 0 0 -25.293457 -12.646729 -12.646729 0.000000
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -25.293457 -12.646729 -12.646729 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -22.429857 -66.616046 -66.616046 110.802235
Parallel integral file used 72 records with 0 large values
NWChem DFT Gradient Module
--------------------------
Cr2 dimer - Closed Shell solution
charge = 0.00
wavefunction = open shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 cr 0.000000 0.000000 -1.519335 0.000000 0.000000 0.000030
2 cr 0.000000 0.000000 1.519335 0.000000 0.000000 -0.000030
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 7.35 |
----------------------------------------
| WALL | 0.03 | 7.35 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -2088.38288577 -6.6D-05 0.00003 0.00003 0.00434 0.00753 143.6
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.60800 -0.00003
NWChem DFT Module
-----------------
Cr2 dimer - Closed Shell solution
Caching 1-el integrals
itol2e modified to match energy
convergence criterion.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 106
number of shells: 38
Convergence on energy requested: 1.00D-09
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBEOP Method XC Functional
PerdewBurkeErnzerhof Exchange Functional 1.000
OP_PBE96 Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
cr 1.40 112 11.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Smearing applied: 0.10D-02 (hartree)
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-12
AO Gaussian exp screening on grid/accAOfunc: 21
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-10
Loading old vectors from job with title :
Cr2 dimer - Closed Shell solution
Symmetry analysis of molecular orbitals - initial alpha
-------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 a1
6 a1 7 b1 8 b2 9 b1 10 b2
11 a1 12 a1 13 a1 14 b1 15 b2
16 b2 17 b1 18 a1 19 b2 20 b1
21 a1 22 a1 23 a2 24 a1 25 a1
26 a1 27 a2 28 b1 29 b2 30 b2
31 b1 32 a1 33 a1 34 a1
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 a1 4 a1 5 a1
6 a1 7 b2 8 b1 9 b2 10 b1
11 a1 12 a1 13 a1 14 b2 15 b1
16 b2 17 b1 18 a1 19 b2 20 b1
21 a1 22 a1 23 a2 24 a1 25 a1
26 a1 27 a2 28 b2 29 b1 30 b2
31 b1 32 a1 33 a1 34 a1
Time after variat. SCF: 137.2
sigma= .10D-02 eFermi= 0.00000 T*S= -2.85E-08 nel(1)= 24.00 nel(2)= 24.00
Time prior to 1st pass: 137.2
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 42 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.414D+05 #integrals = 3.063D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 13 Max. recs in file = 111204
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09201 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 13.47 13467009
Stack Space remaining (MW): 16.38 16382801
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2088.3828857701 -2.28D+03 2.63D-07 1.15D-09 140.1
2.63D-07 1.15D-09
!! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated
sigma= .10D-02 eFermi= -0.09201 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00
d= 0,ls=0.0,diis 2 -2088.3828857696 4.51D-10 6.08D-07 5.83D-09 140.7
6.08D-07 5.83D-09
Total DFT energy = -2088.382885769614
One electron energy = -3252.284584918725
Coulomb energy = 1071.158393675865
Exchange-Corr. energy = -96.810094464774
Nuclear repulsion energy = 189.553399938020
Numeric. integr. density = 48.000000490891
Total iterative time = 3.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.698497D+00 Symmetry=b2
MO Center= -5.5D-33, -5.7D-18, -1.5D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.549990 1 Cr py 72 -0.549883 2 Cr py
13 0.252798 1 Cr py 66 0.252749 2 Cr py
16 -0.226291 1 Cr py 69 -0.226246 2 Cr py
Vector 15 Occ=1.000000D+00 E=-1.698497D+00 Symmetry=b1
MO Center= -5.7D-18, -4.0D-34, -1.5D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.549990 1 Cr px 71 -0.549883 2 Cr px
12 0.252798 1 Cr px 65 0.252749 2 Cr px
15 -0.226291 1 Cr px 68 -0.226246 2 Cr px
Vector 16 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b2
MO Center= 4.5D-33, 6.8D-19, 1.5D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.564174 2 Cr py 19 0.564069 1 Cr py
66 0.259379 2 Cr py 13 -0.259331 1 Cr py
69 -0.234038 2 Cr py 16 0.233996 1 Cr py
Vector 17 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b1
MO Center= 6.8D-19, 1.0D-33, 1.5D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.564174 2 Cr px 18 -0.564069 1 Cr px
65 -0.259379 2 Cr px 12 0.259331 1 Cr px
68 0.234038 2 Cr px 15 -0.233996 1 Cr px
Vector 18 Occ=1.000000D+00 E=-1.577704D+00 Symmetry=a1
MO Center= -2.5D-16, -2.8D-16, 2.7D-05, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -0.586201 2 Cr pz 20 -0.586184 1 Cr pz
67 0.268020 2 Cr pz 14 0.268012 1 Cr pz
70 -0.244288 2 Cr pz 17 -0.244282 1 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.365154D-01 Symmetry=b1
MO Center= 2.3D-16, -2.1D-32, -2.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.284251 1 Cr d 1 88 0.284242 2 Cr d 1
30 -0.270597 1 Cr d 1 83 0.270587 2 Cr d 1
40 -0.244309 1 Cr d 1 93 0.244301 2 Cr d 1
Vector 20 Occ=1.000000D+00 E=-2.365154D-01 Symmetry=b2
MO Center= -2.3D-32, 2.3D-16, -2.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -0.284251 1 Cr d -1 86 0.284242 2 Cr d -1
28 -0.270597 1 Cr d -1 81 0.270587 2 Cr d -1
38 -0.244309 1 Cr d -1 91 0.244301 2 Cr d -1
Vector 21 Occ=1.000000D+00 E=-2.278794D-01 Symmetry=a1
MO Center= -4.4D-16, -3.5D-16, -2.2D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.285195 1 Cr d 0 87 0.285186 2 Cr d 0
29 0.266580 1 Cr d 0 82 0.266571 2 Cr d 0
39 0.215819 1 Cr d 0 92 0.215811 2 Cr d 0
7 -0.184951 1 Cr s 60 -0.184950 2 Cr s
Vector 22 Occ=1.000000D+00 E=-1.597612D-01 Symmetry=a1
MO Center= -7.2D-16, -1.3D-16, -6.8D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.275619 1 Cr d 2 89 0.275593 2 Cr d 2
31 0.270423 1 Cr d 2 84 0.270396 2 Cr d 2
41 0.257859 1 Cr d 2 94 0.257837 2 Cr d 2
Vector 23 Occ=1.000000D+00 E=-1.597611D-01 Symmetry=a2
MO Center= -1.5D-15, -2.5D-15, -6.8D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -0.275619 1 Cr d -2 85 -0.275593 2 Cr d -2
27 -0.270423 1 Cr d -2 80 -0.270396 2 Cr d -2
37 -0.257859 1 Cr d -2 90 -0.257837 2 Cr d -2
Vector 24 Occ=1.000000D+00 E=-1.545100D-01 Symmetry=a1
MO Center= 2.0D-16, 1.5D-16, -4.2D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.311261 1 Cr s 60 -0.311242 2 Cr s
8 -0.289926 1 Cr s 61 -0.289907 2 Cr s
6 0.262694 1 Cr s 59 0.262690 2 Cr s
5 0.193152 1 Cr s 58 0.193149 2 Cr s
Vector 25 Occ=0.000000D+00 E=-8.193691D-02 Symmetry=a1
MO Center= 1.5D-31, 1.7D-31, 2.6D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.441698 2 Cr s 8 -1.441685 1 Cr s
7 -0.664027 1 Cr s 60 0.664026 2 Cr s
59 -0.177686 2 Cr s 6 0.177679 1 Cr s
Vector 26 Occ=0.000000D+00 E=-8.036047D-02 Symmetry=a1
MO Center= 3.6D-16, 1.3D-15, 6.7D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.309584 2 Cr d 2 36 -0.309562 1 Cr d 2
84 0.305157 2 Cr d 2 31 -0.305137 1 Cr d 2
94 0.273151 2 Cr d 2 41 -0.273129 1 Cr d 2
99 0.168356 2 Cr d 2 46 -0.168341 1 Cr d 2
Vector 27 Occ=0.000000D+00 E=-8.036039D-02 Symmetry=a2
MO Center= -1.5D-16, 1.1D-15, 6.7D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.309584 2 Cr d -2 32 -0.309562 1 Cr d -2
80 0.305157 2 Cr d -2 27 -0.305137 1 Cr d -2
90 0.273151 2 Cr d -2 37 -0.273129 1 Cr d -2
95 0.168356 2 Cr d -2 42 -0.168341 1 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.701889D-02 Symmetry=b2
MO Center= 1.2D-15, -3.6D-16, -1.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.472470 1 Cr py 78 -0.472384 2 Cr py
Vector 29 Occ=0.000000D+00 E=-4.701889D-02 Symmetry=b1
MO Center= 2.0D-16, 2.4D-15, -1.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.472470 1 Cr px 77 0.472384 2 Cr px
Vector 30 Occ=0.000000D+00 E=-3.995773D-02 Symmetry=b1
MO Center= 4.2D-17, -8.5D-16, 2.1D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.372787 2 Cr px 24 -0.372678 1 Cr px
83 -0.258812 2 Cr d 1 30 -0.258799 1 Cr d 1
88 -0.258175 2 Cr d 1 35 -0.258161 1 Cr d 1
93 -0.251490 2 Cr d 1 40 -0.251478 1 Cr d 1
Vector 31 Occ=0.000000D+00 E=-3.995773D-02 Symmetry=b2
MO Center= 1.0D-16, -7.5D-16, 2.1D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.372787 2 Cr py 25 -0.372678 1 Cr py
81 0.258812 2 Cr d -1 28 0.258799 1 Cr d -1
86 0.258175 2 Cr d -1 33 0.258161 1 Cr d -1
91 0.251490 2 Cr d -1 38 0.251478 1 Cr d -1
Vector 32 Occ=0.000000D+00 E=-3.151570D-03 Symmetry=a1
MO Center= 2.9D-16, 1.3D-16, 3.8D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.875784 1 Cr s 61 0.875784 2 Cr s
60 0.382640 2 Cr s 7 -0.382631 1 Cr s
97 0.319641 2 Cr d 0 44 -0.319640 1 Cr d 0
26 -0.311463 1 Cr pz 79 -0.311438 2 Cr pz
92 0.283184 2 Cr d 0 39 -0.283178 1 Cr d 0
Vector 33 Occ=0.000000D+00 E= 3.777370D-02 Symmetry=a1
MO Center= -1.3D-17, -2.1D-17, -1.7D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.103256 2 Cr pz 26 -1.103233 1 Cr pz
8 0.191174 1 Cr s 61 0.191119 2 Cr s
6 0.160672 1 Cr s 59 0.160667 2 Cr s
Vector 34 Occ=0.000000D+00 E= 6.464406D-02 Symmetry=a1
MO Center= -1.4D-29, -9.9D-30, -6.1D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -9.908555 1 Cr s 61 9.908468 2 Cr s
26 -4.202688 1 Cr pz 79 -4.202609 2 Cr pz
60 3.093982 2 Cr s 7 -3.093853 1 Cr s
23 -0.774579 1 Cr pz 76 -0.774574 2 Cr pz
44 -0.473416 1 Cr d 0 97 0.473387 2 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.643333D-02 Symmetry=b1
MO Center= -3.7D-16, -4.5D-16, -5.8D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.380964 1 Cr px 77 -2.380963 2 Cr px
98 -0.579385 2 Cr d 1 45 -0.579376 1 Cr d 1
88 -0.190171 2 Cr d 1 35 -0.190169 1 Cr d 1
83 -0.184977 2 Cr d 1 30 -0.184976 1 Cr d 1
Vector 36 Occ=0.000000D+00 E= 7.643333D-02 Symmetry=b2
MO Center= -1.9D-16, -5.5D-16, -5.8D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.380964 1 Cr py 78 -2.380963 2 Cr py
96 0.579385 2 Cr d -1 43 0.579376 1 Cr d -1
86 0.190171 2 Cr d -1 33 0.190169 1 Cr d -1
81 0.184977 2 Cr d -1 28 0.184976 1 Cr d -1
Vector 37 Occ=0.000000D+00 E= 7.783264D-02 Symmetry=a1
MO Center= 1.5D-31, -6.7D-31, 6.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.278603 1 Cr s 60 2.278383 2 Cr s
61 -1.515986 2 Cr s 8 -1.515348 1 Cr s
79 1.362486 2 Cr pz 26 -1.362204 1 Cr pz
97 -0.554927 2 Cr d 0 44 -0.554891 1 Cr d 0
59 -0.266819 2 Cr s 6 -0.266815 1 Cr s
Vector 38 Occ=0.000000D+00 E= 1.647772D-01 Symmetry=a1
MO Center= 2.7D-16, 6.7D-16, -2.2D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.571433 1 Cr d 2 99 -0.571406 2 Cr d 2
94 0.165909 2 Cr d 2 41 0.165907 1 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.647772D-01 Symmetry=a2
MO Center= 1.9D-15, 1.3D-15, -2.2D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -0.571433 1 Cr d -2 95 -0.571406 2 Cr d -2
90 0.165909 2 Cr d -2 37 0.165907 1 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.156651D-01 Symmetry=b2
MO Center= -5.1D-16, 2.9D-16, 1.2D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.812517 1 Cr d -1 96 0.812471 2 Cr d -1
78 0.303220 2 Cr py 25 0.303129 1 Cr py
Vector 41 Occ=0.000000D+00 E= 2.156651D-01 Symmetry=b1
MO Center= -1.4D-16, 2.0D-16, 1.2D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -0.812517 1 Cr d 1 98 0.812471 2 Cr d 1
77 -0.303220 2 Cr px 24 -0.303129 1 Cr px
Vector 42 Occ=0.000000D+00 E= 2.386032D-01 Symmetry=a1
MO Center= 2.7D-15, 3.2D-15, -1.7D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.376137 2 Cr s 7 -1.376081 1 Cr s
44 -0.993734 1 Cr d 0 97 0.993692 2 Cr d 0
61 -0.833231 2 Cr s 8 0.833203 1 Cr s
76 -0.562186 2 Cr pz 23 -0.562180 1 Cr pz
79 0.203936 2 Cr pz 26 0.203863 1 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.459635D-01 Symmetry=a1
MO Center= 9.1D-16, 1.3D-15, 2.2D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.244313 2 Cr d 2 46 -1.244301 1 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.459635D-01 Symmetry=a2
MO Center= 3.3D-15, 6.0D-17, 2.2D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.244313 2 Cr d -2 42 -1.244301 1 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b1
MO Center= -3.1D-15, -2.3D-17, -5.3D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.150699 1 Cr px 77 -4.150659 2 Cr px
45 -2.174504 1 Cr d 1 98 -2.174489 2 Cr d 1
93 0.174971 2 Cr d 1 40 0.174966 1 Cr d 1
Vector 46 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b2
MO Center= -3.2D-15, -3.4D-15, -5.3D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -4.150699 1 Cr py 78 4.150659 2 Cr py
43 -2.174504 1 Cr d -1 96 -2.174489 2 Cr d -1
91 0.174971 2 Cr d -1 38 0.174966 1 Cr d -1
Vector 47 Occ=0.000000D+00 E= 2.951093D-01 Symmetry=a1
MO Center= 2.6D-14, 2.7D-14, -9.7D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -3.700850 1 Cr pz 79 3.700016 2 Cr pz
60 2.985287 2 Cr s 7 2.984095 1 Cr s
44 -2.219569 1 Cr d 0 97 -2.219421 2 Cr d 0
8 -1.473099 1 Cr s 61 -1.471781 2 Cr s
76 -0.587371 2 Cr pz 23 0.587187 1 Cr pz
Vector 48 Occ=0.000000D+00 E= 2.993612D-01 Symmetry=b2
MO Center= -1.3D-15, -2.7D-14, 5.8D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.039693 1 Cr py 75 1.039681 2 Cr py
78 -0.555925 2 Cr py 25 -0.555653 1 Cr py
96 0.439206 2 Cr d -1 43 -0.439057 1 Cr d -1
72 -0.317859 2 Cr py 19 -0.317854 1 Cr py
Vector 49 Occ=0.000000D+00 E= 2.993612D-01 Symmetry=b1
MO Center= -2.6D-14, -1.4D-15, 5.8D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.039693 1 Cr px 74 1.039681 2 Cr px
77 -0.555925 2 Cr px 24 -0.555653 1 Cr px
98 -0.439206 2 Cr d 1 45 0.439057 1 Cr d 1
71 -0.317859 2 Cr px 18 -0.317854 1 Cr px
Vector 50 Occ=0.000000D+00 E= 3.088121D-01 Symmetry=a1
MO Center= 1.5D-17, 1.7D-17, 1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -12.477048 2 Cr s 8 12.476897 1 Cr s
7 12.085862 1 Cr s 60 -12.085556 2 Cr s
79 8.035882 2 Cr pz 26 8.035497 1 Cr pz
23 2.004470 1 Cr pz 76 2.004413 2 Cr pz
97 -1.617863 2 Cr d 0 44 1.617629 1 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.977632D-01 Symmetry=a1
MO Center= -3.2D-16, -6.3D-16, 4.5D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.755672 2 Cr s 7 1.755582 1 Cr s
44 -1.425561 1 Cr d 0 97 -1.425554 2 Cr d 0
26 -1.255041 1 Cr pz 79 1.254995 2 Cr pz
8 -1.020714 1 Cr s 61 -1.020651 2 Cr s
23 -0.854545 1 Cr pz 76 0.854523 2 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.326283D-01 Symmetry=b2
MO Center= -1.3D-16, -1.3D-15, 4.2D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.308563 1 Cr py 78 -2.308559 2 Cr py
43 1.999247 1 Cr d -1 96 1.999247 2 Cr d -1
75 -1.970240 2 Cr py 22 1.970232 1 Cr py
72 0.364608 2 Cr py 19 -0.364604 1 Cr py
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 14 Occ=1.000000D+00 E=-1.698497D+00 Symmetry=b2
MO Center= 1.2D-32, -5.7D-18, -1.5D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.549990 1 Cr py 72 0.549883 2 Cr py
13 -0.252798 1 Cr py 66 -0.252749 2 Cr py
16 0.226291 1 Cr py 69 0.226246 2 Cr py
Vector 15 Occ=1.000000D+00 E=-1.698497D+00 Symmetry=b1
MO Center= -5.7D-18, 9.3D-33, -1.5D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.549990 1 Cr px 71 0.549883 2 Cr px
12 -0.252798 1 Cr px 65 -0.252749 2 Cr px
15 0.226291 1 Cr px 68 0.226246 2 Cr px
Vector 16 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b2
MO Center= 3.5D-33, 6.7D-19, 1.5D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.564174 2 Cr py 19 0.564069 1 Cr py
66 0.259379 2 Cr py 13 -0.259331 1 Cr py
69 -0.234038 2 Cr py 16 0.233996 1 Cr py
Vector 17 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b1
MO Center= 6.8D-19, 2.3D-33, 1.5D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.564174 2 Cr px 18 0.564069 1 Cr px
65 0.259379 2 Cr px 12 -0.259331 1 Cr px
68 -0.234038 2 Cr px 15 0.233996 1 Cr px
Vector 18 Occ=1.000000D+00 E=-1.577704D+00 Symmetry=a1
MO Center= -3.4D-16, -2.9D-16, 2.7D-05, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.586201 2 Cr pz 20 0.586184 1 Cr pz
67 -0.268020 2 Cr pz 14 -0.268012 1 Cr pz
70 0.244288 2 Cr pz 17 0.244282 1 Cr pz
Vector 19 Occ=1.000000D+00 E=-2.365154D-01 Symmetry=b1
MO Center= 2.3D-16, -3.4D-32, -2.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.284251 1 Cr d 1 88 -0.284242 2 Cr d 1
30 0.270597 1 Cr d 1 83 -0.270587 2 Cr d 1
40 0.244309 1 Cr d 1 93 -0.244301 2 Cr d 1
Vector 20 Occ=1.000000D+00 E=-2.365154D-01 Symmetry=b2
MO Center= -3.5D-32, 2.3D-16, -2.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.284251 1 Cr d -1 86 -0.284242 2 Cr d -1
28 0.270597 1 Cr d -1 81 -0.270587 2 Cr d -1
38 0.244309 1 Cr d -1 91 -0.244301 2 Cr d -1
Vector 21 Occ=1.000000D+00 E=-2.278794D-01 Symmetry=a1
MO Center= -4.1D-16, -3.9D-16, -2.2D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.285195 1 Cr d 0 87 0.285186 2 Cr d 0
29 0.266580 1 Cr d 0 82 0.266571 2 Cr d 0
39 0.215819 1 Cr d 0 92 0.215811 2 Cr d 0
7 -0.184951 1 Cr s 60 -0.184950 2 Cr s
Vector 22 Occ=1.000000D+00 E=-1.597612D-01 Symmetry=a1
MO Center= -1.8D-15, -3.7D-17, -6.8D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.275619 1 Cr d 2 89 -0.275593 2 Cr d 2
31 -0.270423 1 Cr d 2 84 -0.270396 2 Cr d 2
41 -0.257859 1 Cr d 2 94 -0.257837 2 Cr d 2
Vector 23 Occ=1.000000D+00 E=-1.597611D-01 Symmetry=a2
MO Center= -6.5D-16, -1.6D-15, -6.8D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -0.275619 1 Cr d -2 85 -0.275593 2 Cr d -2
27 -0.270423 1 Cr d -2 80 -0.270396 2 Cr d -2
37 -0.257859 1 Cr d -2 90 -0.257837 2 Cr d -2
Vector 24 Occ=1.000000D+00 E=-1.545100D-01 Symmetry=a1
MO Center= 1.2D-16, 1.4D-16, -4.2D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.311261 1 Cr s 60 -0.311242 2 Cr s
8 -0.289926 1 Cr s 61 -0.289907 2 Cr s
6 0.262694 1 Cr s 59 0.262690 2 Cr s
5 0.193152 1 Cr s 58 0.193149 2 Cr s
Vector 25 Occ=0.000000D+00 E=-8.193691D-02 Symmetry=a1
MO Center= 1.8D-29, 1.9D-29, 2.6D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.441698 2 Cr s 8 -1.441685 1 Cr s
7 -0.664027 1 Cr s 60 0.664026 2 Cr s
59 -0.177686 2 Cr s 6 0.177679 1 Cr s
Vector 26 Occ=0.000000D+00 E=-8.036047D-02 Symmetry=a1
MO Center= -1.3D-15, 2.8D-17, 6.7D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.309584 2 Cr d 2 36 -0.309562 1 Cr d 2
84 0.305157 2 Cr d 2 31 -0.305137 1 Cr d 2
94 0.273151 2 Cr d 2 41 -0.273129 1 Cr d 2
99 0.168356 2 Cr d 2 46 -0.168341 1 Cr d 2
Vector 27 Occ=0.000000D+00 E=-8.036039D-02 Symmetry=a2
MO Center= 7.9D-16, 2.2D-16, 6.7D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.309584 2 Cr d -2 32 0.309562 1 Cr d -2
80 -0.305157 2 Cr d -2 27 0.305137 1 Cr d -2
90 -0.273151 2 Cr d -2 37 0.273129 1 Cr d -2
95 -0.168356 2 Cr d -2 42 0.168341 1 Cr d -2
Vector 28 Occ=0.000000D+00 E=-4.701889D-02 Symmetry=b1
MO Center= 1.1D-15, 1.2D-15, -1.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.472470 1 Cr px 77 0.472384 2 Cr px
Vector 29 Occ=0.000000D+00 E=-4.701889D-02 Symmetry=b2
MO Center= 4.6D-16, -6.2D-16, -1.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.472470 1 Cr py 78 -0.472384 2 Cr py
Vector 30 Occ=0.000000D+00 E=-3.995773D-02 Symmetry=b2
MO Center= -7.2D-16, -4.3D-18, 2.1D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.372787 2 Cr py 25 0.372678 1 Cr py
81 -0.258812 2 Cr d -1 28 -0.258799 1 Cr d -1
86 -0.258175 2 Cr d -1 33 -0.258161 1 Cr d -1
91 -0.251490 2 Cr d -1 38 -0.251478 1 Cr d -1
Vector 31 Occ=0.000000D+00 E=-3.995773D-02 Symmetry=b1
MO Center= 8.9D-16, 9.9D-17, 2.1D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.372787 2 Cr px 24 -0.372678 1 Cr px
83 -0.258812 2 Cr d 1 30 -0.258799 1 Cr d 1
88 -0.258175 2 Cr d 1 35 -0.258161 1 Cr d 1
93 -0.251490 2 Cr d 1 40 -0.251478 1 Cr d 1
Vector 32 Occ=0.000000D+00 E=-3.151570D-03 Symmetry=a1
MO Center= -4.6D-16, -2.3D-16, 3.8D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.875784 1 Cr s 61 0.875784 2 Cr s
60 0.382640 2 Cr s 7 -0.382631 1 Cr s
97 0.319641 2 Cr d 0 44 -0.319640 1 Cr d 0
26 -0.311463 1 Cr pz 79 -0.311438 2 Cr pz
92 0.283184 2 Cr d 0 39 -0.283178 1 Cr d 0
Vector 33 Occ=0.000000D+00 E= 3.777370D-02 Symmetry=a1
MO Center= -1.4D-15, -1.9D-15, -1.7D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.103256 2 Cr pz 26 -1.103233 1 Cr pz
8 0.191174 1 Cr s 61 0.191119 2 Cr s
6 0.160672 1 Cr s 59 0.160667 2 Cr s
Vector 34 Occ=0.000000D+00 E= 6.464406D-02 Symmetry=a1
MO Center= -9.3D-30, -8.8D-30, -6.1D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 9.908555 1 Cr s 61 -9.908468 2 Cr s
26 4.202688 1 Cr pz 79 4.202609 2 Cr pz
60 -3.093982 2 Cr s 7 3.093853 1 Cr s
23 0.774579 1 Cr pz 76 0.774574 2 Cr pz
44 0.473416 1 Cr d 0 97 -0.473387 2 Cr d 0
Vector 35 Occ=0.000000D+00 E= 7.643333D-02 Symmetry=b1
MO Center= 3.5D-16, -4.7D-16, -5.8D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.380964 1 Cr px 77 -2.380963 2 Cr px
98 -0.579385 2 Cr d 1 45 -0.579376 1 Cr d 1
88 -0.190171 2 Cr d 1 35 -0.190169 1 Cr d 1
83 -0.184977 2 Cr d 1 30 -0.184976 1 Cr d 1
Vector 36 Occ=0.000000D+00 E= 7.643333D-02 Symmetry=b2
MO Center= -2.7D-16, -2.6D-17, -5.8D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -2.380964 1 Cr py 78 2.380963 2 Cr py
96 -0.579385 2 Cr d -1 43 -0.579376 1 Cr d -1
86 -0.190171 2 Cr d -1 33 -0.190169 1 Cr d -1
81 -0.184977 2 Cr d -1 28 -0.184976 1 Cr d -1
Vector 37 Occ=0.000000D+00 E= 7.783264D-02 Symmetry=a1
MO Center= -3.3D-31, -8.1D-31, 6.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -2.278603 1 Cr s 60 -2.278383 2 Cr s
61 1.515986 2 Cr s 8 1.515348 1 Cr s
79 -1.362486 2 Cr pz 26 1.362204 1 Cr pz
97 0.554927 2 Cr d 0 44 0.554891 1 Cr d 0
59 0.266819 2 Cr s 6 0.266815 1 Cr s
Vector 38 Occ=0.000000D+00 E= 1.647772D-01 Symmetry=a1
MO Center= 2.9D-16, 3.6D-16, -2.2D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.571433 1 Cr d 2 99 -0.571406 2 Cr d 2
94 0.165909 2 Cr d 2 41 0.165907 1 Cr d 2
Vector 39 Occ=0.000000D+00 E= 1.647772D-01 Symmetry=a2
MO Center= -9.3D-16, 6.4D-16, -2.2D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.571433 1 Cr d -2 95 0.571406 2 Cr d -2
90 -0.165909 2 Cr d -2 37 -0.165907 1 Cr d -2
Vector 40 Occ=0.000000D+00 E= 2.156651D-01 Symmetry=b1
MO Center= 1.1D-15, -1.7D-16, 1.2D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.812517 1 Cr d 1 98 -0.812471 2 Cr d 1
77 0.303220 2 Cr px 24 0.303129 1 Cr px
Vector 41 Occ=0.000000D+00 E= 2.156651D-01 Symmetry=b2
MO Center= -1.9D-16, 1.7D-15, 1.2D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.812517 1 Cr d -1 96 0.812471 2 Cr d -1
78 0.303220 2 Cr py 25 0.303129 1 Cr py
Vector 42 Occ=0.000000D+00 E= 2.386032D-01 Symmetry=a1
MO Center= 3.5D-15, 2.1D-15, -1.7D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.376137 2 Cr s 7 -1.376081 1 Cr s
44 -0.993734 1 Cr d 0 97 0.993692 2 Cr d 0
61 -0.833231 2 Cr s 8 0.833203 1 Cr s
76 -0.562186 2 Cr pz 23 -0.562180 1 Cr pz
79 0.203936 2 Cr pz 26 0.203863 1 Cr pz
Vector 43 Occ=0.000000D+00 E= 2.459635D-01 Symmetry=a1
MO Center= 2.2D-15, 2.1D-15, 2.2D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.244313 2 Cr d 2 46 -1.244301 1 Cr d 2
Vector 44 Occ=0.000000D+00 E= 2.459635D-01 Symmetry=a2
MO Center= 3.3D-15, 4.3D-15, 2.2D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -1.244313 2 Cr d -2 42 1.244301 1 Cr d -2
Vector 45 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b2
MO Center= -3.0D-15, -4.3D-15, -5.3D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -4.150699 1 Cr py 78 4.150659 2 Cr py
43 -2.174504 1 Cr d -1 96 -2.174489 2 Cr d -1
91 0.174971 2 Cr d -1 38 0.174966 1 Cr d -1
Vector 46 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b1
MO Center= -4.5D-15, -4.3D-15, -5.3D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.150699 1 Cr px 77 4.150659 2 Cr px
45 2.174504 1 Cr d 1 98 2.174489 2 Cr d 1
93 -0.174971 2 Cr d 1 40 -0.174966 1 Cr d 1
Vector 47 Occ=0.000000D+00 E= 2.951093D-01 Symmetry=a1
MO Center= 2.5D-14, 2.6D-14, -9.7D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -3.700850 1 Cr pz 79 3.700016 2 Cr pz
60 2.985287 2 Cr s 7 2.984095 1 Cr s
44 -2.219569 1 Cr d 0 97 -2.219421 2 Cr d 0
8 -1.473099 1 Cr s 61 -1.471781 2 Cr s
76 -0.587371 2 Cr pz 23 0.587187 1 Cr pz
Vector 48 Occ=0.000000D+00 E= 2.993612D-01 Symmetry=b2
MO Center= 1.2D-15, -2.7D-14, 5.8D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.039693 1 Cr py 75 -1.039681 2 Cr py
78 0.555925 2 Cr py 25 0.555653 1 Cr py
96 -0.439206 2 Cr d -1 43 0.439057 1 Cr d -1
72 0.317859 2 Cr py 19 0.317854 1 Cr py
Vector 49 Occ=0.000000D+00 E= 2.993612D-01 Symmetry=b1
MO Center= -2.6D-14, -4.2D-16, 5.8D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -1.039693 1 Cr px 74 -1.039681 2 Cr px
77 0.555925 2 Cr px 24 0.555653 1 Cr px
98 0.439206 2 Cr d 1 45 -0.439057 1 Cr d 1
71 0.317859 2 Cr px 18 0.317854 1 Cr px
Vector 50 Occ=0.000000D+00 E= 3.088121D-01 Symmetry=a1
MO Center= -6.3D-29, 1.3D-29, 1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 12.477048 2 Cr s 8 -12.476897 1 Cr s
7 -12.085862 1 Cr s 60 12.085556 2 Cr s
79 -8.035882 2 Cr pz 26 -8.035497 1 Cr pz
23 -2.004470 1 Cr pz 76 -2.004413 2 Cr pz
97 1.617863 2 Cr d 0 44 -1.617629 1 Cr d 0
Vector 51 Occ=0.000000D+00 E= 3.977632D-01 Symmetry=a1
MO Center= -2.8D-16, -4.1D-16, 4.5D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.755672 2 Cr s 7 -1.755582 1 Cr s
44 1.425561 1 Cr d 0 97 1.425554 2 Cr d 0
26 1.255041 1 Cr pz 79 -1.254995 2 Cr pz
8 1.020714 1 Cr s 61 1.020651 2 Cr s
23 0.854545 1 Cr pz 76 -0.854523 2 Cr pz
Vector 52 Occ=0.000000D+00 E= 5.326283D-01 Symmetry=b2
MO Center= -3.2D-16, 2.8D-16, 4.2D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -2.308563 1 Cr py 78 2.308559 2 Cr py
43 -1.999247 1 Cr d -1 96 -1.999247 2 Cr d -1
75 1.970240 2 Cr py 22 -1.970232 1 Cr py
72 -0.364608 2 Cr py 19 0.364604 1 Cr py
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 10 9
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 29 28 31
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 30 32 33 34 35 36 37 38 39 41
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 46 45 47 48 49 50
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 73 72 74 75 76 77 78 79 80
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 85 84 86 87 89 88 90
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 100 99
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 101 102 103 104 105 106
beta 101 102 103 104 105 106
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 0.0000 (Exact = 0.0000)
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
239.804837661374 0.000000000000 0.000000000000
0.000000000000 239.804837661374 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000932 0.000466 0.000466 0.000000
2 2 0 0 -25.293542 -12.646771 -12.646771 0.000000
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -25.293542 -12.646771 -12.646771 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -22.429612 -66.617777 -66.617777 110.805943
Parallel integral file used 71 records with 0 large values
Line search:
step= 1.00 grad=-1.5D-09 hess= 1.9D-09 energy= -2088.382886 mode=accept
new step= 1.00 predicted energy= -2088.382886
--------
Step 3
--------
Geometry "geometry" -> "cr2"
----------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 cr 24.0000 0.00000000 0.00000000 -0.80401115
2 cr 24.0000 0.00000000 0.00000000 0.80401115
Atomic Mass
-----------
cr 51.940500
Effective nuclear repulsion energy (a.u.) 189.5533999380
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
NWChem DFT Module
-----------------
Cr2 dimer - Closed Shell solution
The DFT is already converged
Total DFT energy = -2088.382885769614
NWChem DFT Gradient Module
--------------------------
Cr2 dimer - Closed Shell solution
charge = 0.00
wavefunction = open shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 cr 0.000000 0.000000 -1.519361 0.000000 0.000000 -0.000001
2 cr 0.000000 0.000000 1.519361 0.000000 0.000000 0.000001
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 7.49 |
----------------------------------------
| WALL | 0.01 | 7.49 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -2088.38288577 4.0D-10 0.00000 0.00000 0.00001 0.00003 155.7
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.60802 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -2088.38288577 4.0D-10 0.00000 0.00000 0.00001 0.00003 155.7
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.60802 0.00000
Geometry "geometry" -> "cr2"
----------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 cr 24.0000 0.00000000 0.00000000 -0.80401115
2 cr 24.0000 0.00000000 0.00000000 0.80401115
Atomic Mass
-----------
cr 51.940500
Effective nuclear repulsion energy (a.u.) 189.5533999380
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.60802 -0.08223
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 cr | 1 cr | 3.03872 | 1.60802
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 73.7s wall: 76.5s
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 6992 6992 3.02e+05 7.64e+04 8446 0 0 3022
number of processes/call 1.19e+00 1.24e+00 1.01e+00 0.00e+00 0.00e+00
bytes total: 8.65e+08 2.21e+08 1.92e+08 0.00e+00 0.00e+00 2.42e+04
bytes remote: 4.91e+08 9.31e+07 1.08e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1510280 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 26 57
current total bytes 0 0
maximum total bytes 23335552 39914960
maximum total K-bytes 23336 39915
maximum total M-bytes 24 40
NWChem Input Module
-------------------
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS & CONTRIBUTORS
----------------------
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
Total times cpu: 149.0s wall: 155.7s
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