Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=40957
bylaska@archive.emsl.pnl.gov:chemdb2/11/72/dft-pbe0-C1Cl1H3-69080.out-2017-3-6-10:1:5
argument 1 = /home/bylaska/SNWC/tntjob_69080/dft-C1Cl1H3-70099-2017-3-6-17:15:38.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_69080
title "swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993 "
#vtag= osmiles:CCl:osmiles
echo
start dft-pbe0-C1Cl1H3-69080
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C 0.452286 -1.032518 -0.141452
H 1.537667 -0.934201 -0.168261
Cl -0.265673 0.606500 0.083092
H 0.147969 -1.661276 0.695502
H 0.084567 -1.445697 -1.080867
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
Cl library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc pbe0
iterations 5001
end
driver; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.172000 1.750000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe0-C1Cl1H3-69080.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
13
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe0-C1Cl1H3-69080.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
14
gaussian
output lumo-restricted.cube
end
task dplot
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
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 = we19993
program = /home/bylaska/bin/nwchem
date = Mon Mar 6 09:19:40 2017
compiled = Thu_Jan_12_11:11:23_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 28995
ga revision = 10747
input = /home/bylaska/SNWC/tntjob_69080/dft-C1Cl1H3-70099-2017-3-6-17:15:38.nw
prefix = dft-pbe0-C1Cl1H3-69080.
data base = /home/bylaska/SNWC/tntjob_69080/dft-pbe0-C1Cl1H3-69080.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/SNWC/tntjob_69080
0 scratch = .
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Looking for out-of-plane bends
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.45353685 -1.03537254 -0.14184531
2 H 1.0000 1.53891785 -0.93705554 -0.16865431
3 Cl 17.0000 -0.26442215 0.60364546 0.08269869
4 H 1.0000 0.14921985 -1.66413054 0.69510869
5 H 1.0000 0.08581785 -1.44855154 -1.08126031
Atomic Mass
-----------
C 12.000000
H 1.007825
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 50.8692123950
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.09015
2 Stretch 1 3 1.80340
3 Stretch 1 4 1.09015
4 Stretch 1 5 1.09015
5 Bend 2 1 3 108.50978
6 Bend 2 1 4 110.41540
7 Bend 2 1 5 110.41530
8 Bend 3 1 4 108.50947
9 Bend 3 1 5 108.50995
10 Bend 4 1 5 110.41537
XYZ format geometry
-------------------
5
geometry
C 0.45353685 -1.03537254 -0.14184531
H 1.53891785 -0.93705554 -0.16865431
Cl -0.26442215 0.60364546 0.08269869
H 0.14921985 -1.66413054 0.69510869
H 0.08581785 -1.44855154 -1.08126031
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 C | 2.06009 | 1.09015
3 Cl | 1 C | 3.40794 | 1.80340
4 H | 1 C | 2.06009 | 1.09015
5 H | 1 C | 2.06009 | 1.09015
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 C | 3 Cl | 108.51
2 H | 1 C | 4 H | 110.42
2 H | 1 C | 5 H | 110.42
3 Cl | 1 C | 4 H | 108.51
3 Cl | 1 C | 5 H | 108.51
4 H | 1 C | 5 H | 110.42
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
Cl (Chlorine)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.05819000E+05 0.000738
1 S 1.58720000E+04 0.005718
1 S 3.61965000E+03 0.029495
1 S 1.03080000E+03 0.117286
1 S 3.39908000E+02 0.362949
1 S 1.24538000E+02 0.584149
2 S 1.24538000E+02 0.134177
2 S 4.95135000E+01 0.624250
2 S 2.08056000E+01 0.291756
3 S 6.58346000E+00 1.000000
4 S 2.56468000E+00 1.000000
5 S 5.59763000E-01 1.000000
6 S 1.83273000E-01 1.000000
7 P 5.89776000E+02 0.002391
7 P 1.39849000E+02 0.018504
7 P 4.51413000E+01 0.081377
7 P 1.68733000E+01 0.221552
7 P 6.74110000E+00 0.772569
8 P 6.74110000E+00 -1.572244
8 P 2.77152000E+00 0.992389
9 P 1.02387000E+00 1.000000
10 P 3.81368000E-01 1.000000
11 P 1.09437000E-01 1.000000
12 S 4.83000000E-02 1.000000
13 P 4.83000000E-02 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
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) = 50
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 2 3 4 5
6 7 8 9 10
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" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.45353685 -1.03537254 -0.14184531
2 H 1.0000 1.53891785 -0.93705554 -0.16865431
3 Cl 17.0000 -0.26442215 0.60364546 0.08269869
4 H 1.0000 0.14921985 -1.66413054 0.69510869
5 H 1.0000 0.08581785 -1.44855154 -1.08126031
Atomic Mass
-----------
C 12.000000
H 1.007825
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 50.8692123950
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 96
number of shells: 44
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
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.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
H 0.35 45 12.0 434
Cl 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 272
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 *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -498.64662011
Non-variational initial energy
------------------------------
Total energy = -499.339199
1-e energy = -787.542730
2-e energy = 237.334319
HOMO = -0.388939
LUMO = 0.016563
Time after variat. SCF: 0.8
Time prior to 1st pass: 0.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255258
Stack Space remaining (MW): 62.26 62258524
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -499.9076426820 -5.51D+02 5.22D-03 5.90D-01 3.9
d= 0,ls=0.0,diis 2 -499.9084717770 -8.29D-04 3.88D-03 2.03D-01 7.2
d= 0,ls=0.0,diis 3 -499.9237266682 -1.53D-02 1.54D-03 7.93D-02 10.5
d= 0,ls=0.0,diis 4 -499.9339305549 -1.02D-02 6.79D-05 4.69D-05 13.8
d= 0,ls=0.0,diis 5 -499.9339339854 -3.43D-06 2.45D-05 1.36D-05 17.1
d= 0,ls=0.0,diis 6 -499.9339355329 -1.55D-06 3.82D-06 1.63D-07 20.5
Resetting Diis
d= 0,ls=0.0,diis 7 -499.9339355543 -2.13D-08 1.14D-06 1.29D-08 23.7
Total DFT energy = -499.933935554257
One electron energy = -789.367015905790
Coulomb energy = 273.119578980378
Exchange-Corr. energy = -34.555711023823
Nuclear repulsion energy = 50.869212394977
Numeric. integr. density = 26.000000499435
Total iterative time = 22.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017212D+02
MO Center= -2.6D-01, 6.0D-01, 8.3D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.653838 3 Cl s 40 0.411802 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028403D+01
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565128 1 C s 2 0.455503 1 C s
10 0.050538 1 C s 6 0.026102 1 C s
Vector 3 Occ=2.000000D+00 E=-9.529854D+00
MO Center= -2.6D-01, 6.0D-01, 8.3D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.609952 3 Cl s 42 0.503334 3 Cl s
41 -0.328091 3 Cl s 40 -0.121798 3 Cl s
Vector 4 Occ=2.000000D+00 E=-7.266864D+00
MO Center= -2.6D-01, 6.0D-01, 8.3D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.118709 3 Cl py 46 -0.490041 3 Cl px
50 0.300380 3 Cl py 48 0.153262 3 Cl pz
49 -0.131579 3 Cl px 53 0.049343 3 Cl py
51 0.041152 3 Cl pz
Vector 5 Occ=2.000000D+00 E=-7.256977D+00
MO Center= -2.6D-01, 6.0D-01, 8.3D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.125745 3 Cl pz 46 0.495463 3 Cl px
51 0.302185 3 Cl pz 49 0.132998 3 Cl px
47 0.062807 3 Cl py 54 0.048484 3 Cl pz
Vector 6 Occ=2.000000D+00 E=-7.256977D+00
MO Center= -2.6D-01, 6.0D-01, 8.3D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.015310 3 Cl px 47 0.509865 3 Cl py
48 -0.475305 3 Cl pz 49 0.272541 3 Cl px
50 0.136864 3 Cl py 51 -0.127587 3 Cl pz
52 0.043727 3 Cl px
Vector 7 Occ=2.000000D+00 E=-8.734196D-01
MO Center= -3.0D-02, 6.8D-02, 9.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.603577 3 Cl s 43 -0.335664 3 Cl s
6 0.247270 1 C s 45 0.219428 3 Cl s
42 -0.182427 3 Cl s 2 -0.090006 1 C s
41 0.089681 3 Cl s 74 0.078939 3 Cl dyy
56 -0.076266 3 Cl py 61 0.065923 3 Cl s
Vector 8 Occ=2.000000D+00 E=-7.006190D-01
MO Center= 3.0D-01, -6.7D-01, -9.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.409134 1 C s 44 -0.396181 3 Cl s
43 0.219887 3 Cl s 45 -0.191783 3 Cl s
2 -0.138895 1 C s 10 0.120668 1 C s
42 0.119711 3 Cl s 31 0.100674 2 H s
78 0.100674 4 H s 88 0.100675 5 H s
Vector 9 Occ=2.000000D+00 E=-4.649109D-01
MO Center= 2.6D-01, -1.1D+00, -6.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.278175 1 C pz 78 0.219745 4 H s
5 0.192401 1 C pz 88 -0.175765 5 H s
13 0.165720 1 C pz 57 0.164849 3 Cl pz
77 0.145706 4 H s 87 -0.116545 5 H s
48 -0.101547 3 Cl pz 79 0.073988 4 H s
Vector 10 Occ=2.000000D+00 E=-4.649108D-01
MO Center= 6.0D-01, -9.0D-01, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.259728 1 C px 31 0.228348 2 H s
3 0.179642 1 C px 11 0.154730 1 C px
55 0.153918 3 Cl px 88 -0.152262 5 H s
30 0.151411 2 H s 8 0.105803 1 C py
87 -0.100960 5 H s 46 -0.094814 3 Cl px
Vector 11 Occ=2.000000D+00 E=-4.280025D-01
MO Center= -7.7D-03, 1.8D-02, 2.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.395494 3 Cl py 47 -0.249137 3 Cl py
8 -0.230745 1 C py 45 0.185853 3 Cl s
53 0.179762 3 Cl py 55 -0.173243 3 Cl px
59 0.170790 3 Cl py 12 -0.146804 1 C py
4 -0.141468 1 C py 44 0.110812 3 Cl s
Vector 12 Occ=2.000000D+00 E=-3.121477D-01
MO Center= -1.8D-01, 3.8D-01, 1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.440483 3 Cl pz 55 0.325125 3 Cl px
60 0.285595 3 Cl pz 48 -0.264129 3 Cl pz
58 0.210801 3 Cl px 46 -0.194957 3 Cl px
54 0.195688 3 Cl pz 52 0.144439 3 Cl px
88 0.119541 5 H s 89 0.092334 5 H s
Vector 13 Occ=2.000000D+00 E=-3.121476D-01
MO Center= -1.6D-01, 3.8D-01, 8.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.390113 3 Cl px 57 -0.328163 3 Cl pz
58 0.252937 3 Cl px 46 -0.233925 3 Cl px
56 0.215845 3 Cl py 60 -0.212770 3 Cl pz
48 0.196778 3 Cl pz 52 0.173311 3 Cl px
54 -0.145789 3 Cl pz 59 0.139946 3 Cl py
Vector 14 Occ=0.000000D+00 E=-6.535419D-03
MO Center= 7.2D-01, -1.6D+00, -2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.320259 1 C s 61 -1.600715 3 Cl s
33 -1.080250 2 H s 80 -1.080247 4 H s
90 -1.080251 5 H s 10 0.618207 1 C s
63 0.542923 3 Cl py 16 0.480071 1 C py
32 -0.310635 2 H s 79 -0.310634 4 H s
Vector 15 Occ=0.000000D+00 E= 1.649136D-02
MO Center= -1.2D-01, 2.8D-01, 3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.957620 3 Cl s 16 -1.351314 1 C py
63 -0.977976 3 Cl py 33 -0.797294 2 H s
80 -0.797308 4 H s 90 -0.797294 5 H s
15 0.591933 1 C px 62 0.428393 3 Cl px
44 0.282133 3 Cl s 45 0.267298 3 Cl s
Vector 16 Occ=0.000000D+00 E= 3.931608D-02
MO Center= -2.9D-01, -1.8D+00, -5.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.578647 5 H s 80 -2.909045 4 H s
17 1.223618 1 C pz 33 -0.669593 2 H s
15 0.245082 1 C px 64 -0.218079 3 Cl pz
9 0.092445 1 C pz 28 0.084340 1 C dyz
60 0.080258 3 Cl pz 5 0.075501 1 C pz
Vector 17 Occ=0.000000D+00 E= 3.931610D-02
MO Center= 1.6D+00, -1.1D+00, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.745662 2 H s 80 -2.452712 4 H s
90 -1.292946 5 H s 15 -1.119578 1 C px
16 -0.517653 1 C py 17 0.198747 1 C pz
62 0.199539 3 Cl px 63 0.092258 3 Cl py
7 -0.084586 1 C px 58 -0.073436 3 Cl px
Vector 18 Occ=0.000000D+00 E= 7.442020D-02
MO Center= 6.3D-01, -1.4D+00, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.918446 1 C s 61 -3.339585 3 Cl s
16 1.887422 1 C py 10 -1.775680 1 C s
33 -0.975213 2 H s 80 -0.975246 4 H s
90 -0.975238 5 H s 63 0.944696 3 Cl py
15 -0.826785 1 C px 12 -0.595522 1 C py
Vector 19 Occ=0.000000D+00 E= 9.409286D-02
MO Center= -5.4D-01, 1.2D+00, 1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.569295 1 C s 63 1.627022 3 Cl py
59 -0.908030 3 Cl py 33 -0.802875 2 H s
80 -0.802864 4 H s 90 -0.802750 5 H s
62 -0.712677 3 Cl px 16 -0.645547 1 C py
12 -0.444211 1 C py 58 0.397741 3 Cl px
Vector 20 Occ=0.000000D+00 E= 1.004235D-01
MO Center= -2.9D-02, -1.1D+00, -7.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.148565 2 H s 80 -3.733607 4 H s
15 -3.136201 1 C px 16 -1.584913 1 C py
17 1.541293 1 C pz 32 1.416161 2 H s
79 -1.274535 4 H s 90 -0.414965 5 H s
58 0.333815 3 Cl px 11 -0.276444 1 C px
Vector 21 Occ=0.000000D+00 E= 1.004237D-01
MO Center= 9.0D-01, -8.7D-01, 4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.550800 5 H s 17 3.481316 1 C pz
80 -2.634728 4 H s 33 -1.916021 2 H s
15 1.598111 1 C px 89 1.553476 5 H s
79 -0.899415 4 H s 32 -0.654064 2 H s
60 -0.370542 3 Cl pz 13 0.306871 1 C pz
Vector 22 Occ=0.000000D+00 E= 1.091517D-01
MO Center= -3.1D-01, 6.2D-01, 1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.698545 3 Cl px 15 -1.507976 1 C px
64 -1.036695 3 Cl pz 17 0.920364 1 C pz
63 0.886008 3 Cl py 16 -0.786661 1 C py
32 0.527152 2 H s 79 -0.522613 4 H s
58 -0.510265 3 Cl px 33 0.402382 2 H s
Vector 23 Occ=0.000000D+00 E= 1.091518D-01
MO Center= -2.3D-01, 6.3D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.896446 3 Cl pz 17 -1.683695 1 C pz
62 1.052525 3 Cl px 15 -0.934462 1 C px
89 -0.606085 5 H s 60 -0.569717 3 Cl pz
90 -0.462636 5 H s 58 -0.316187 3 Cl px
79 0.306955 4 H s 32 0.299146 2 H s
Vector 24 Occ=0.000000D+00 E= 1.325427D-01
MO Center= 7.4D-01, -1.7D+00, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.190964 1 C s 33 -3.094675 2 H s
80 -3.094704 4 H s 90 -3.094694 5 H s
61 -3.060863 3 Cl s 10 -2.077434 1 C s
63 0.927303 3 Cl py 45 -0.729802 3 Cl s
32 -0.560341 2 H s 79 -0.560335 4 H s
Vector 25 Occ=0.000000D+00 E= 1.738107D-01
MO Center= 2.2D-02, -5.1D-02, -6.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 14.851660 3 Cl s 14 -13.476348 1 C s
63 -4.889592 3 Cl py 16 -4.829040 1 C py
45 -3.915965 3 Cl s 62 2.141855 3 Cl px
15 2.115170 1 C px 44 0.752360 3 Cl s
64 -0.669910 3 Cl pz 17 -0.661122 1 C pz
Vector 26 Occ=0.000000D+00 E= 1.748026D-01
MO Center= 9.0D-01, -1.4D+00, 6.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.442013 4 H s 33 -3.918223 2 H s
79 -2.019871 4 H s 32 1.781724 2 H s
15 1.592096 1 C px 17 -1.269191 1 C pz
11 -1.238705 1 C px 13 0.987603 1 C pz
16 0.870308 1 C py 12 -0.677889 1 C py
Vector 27 Occ=0.000000D+00 E= 1.748027D-01
MO Center= 3.7D-01, -1.5D+00, -1.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.826793 5 H s 33 -2.867011 2 H s
89 -2.194855 5 H s 80 -1.959772 4 H s
17 1.793536 1 C pz 13 -1.395673 1 C pz
32 1.303700 2 H s 15 1.261601 1 C px
11 -0.981980 1 C px 79 0.891154 4 H s
Vector 28 Occ=0.000000D+00 E= 2.623740D-01
MO Center= 6.0D-01, -1.4D+00, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.300255 1 C s 61 -11.152861 3 Cl s
10 6.312492 1 C s 32 -4.534019 2 H s
79 -4.534025 4 H s 89 -4.534030 5 H s
33 -2.813374 2 H s 80 -2.813366 4 H s
90 -2.813365 5 H s 63 2.595475 3 Cl py
Vector 29 Occ=0.000000D+00 E= 3.685026D-01
MO Center= 1.8D-01, -2.5D-01, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.564066 2 H s 89 -1.562812 5 H s
15 -1.036367 1 C px 17 -0.649874 1 C pz
31 -0.650315 2 H s 88 0.649785 5 H s
62 0.441582 3 Cl px 72 -0.429556 3 Cl dxy
75 -0.421352 3 Cl dyz 16 -0.364935 1 C py
Vector 30 Occ=0.000000D+00 E= 3.685027D-01
MO Center= 7.2D-02, -3.3D-01, 6.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.805277 4 H s 17 -1.087181 1 C pz
32 -0.901555 2 H s 89 -0.903768 5 H s
78 -0.750619 4 H s 75 -0.678770 3 Cl dyz
15 0.545182 1 C px 64 0.463239 3 Cl pz
16 0.387765 1 C py 31 0.374840 2 H s
Vector 31 Occ=0.000000D+00 E= 4.144176D-01
MO Center= -2.5D-01, 5.8D-01, 8.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.647153 1 C s 61 -5.211293 3 Cl s
63 2.841052 3 Cl py 45 2.495851 3 Cl s
59 -2.042177 3 Cl py 32 -1.502862 2 H s
79 -1.502847 4 H s 89 -1.502854 5 H s
62 -1.244514 3 Cl px 10 1.119308 1 C s
Vector 32 Occ=0.000000D+00 E= 4.514482D-01
MO Center= 3.4D-01, -7.4D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -1.608035 4 H s 17 1.537716 1 C pz
79 -1.475574 4 H s 15 -1.332837 1 C px
33 1.148723 2 H s 32 1.054202 2 H s
16 -0.794510 1 C py 78 0.776315 4 H s
31 -0.554611 2 H s 75 -0.519269 3 Cl dyz
Vector 33 Occ=0.000000D+00 E= 4.514487D-01
MO Center= 3.4D-01, -8.1D-01, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.591632 5 H s 17 1.527642 1 C pz
15 1.496482 1 C px 89 1.460635 5 H s
33 -1.193591 2 H s 32 -1.095246 2 H s
88 -0.768423 5 H s 31 0.576219 2 H s
16 0.446217 1 C py 73 -0.439859 3 Cl dxz
Vector 34 Occ=0.000000D+00 E= 4.598131D-01
MO Center= -1.0D-01, 2.4D-01, 3.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.884969 1 C s 14 8.059909 1 C s
61 -5.802061 3 Cl s 6 -3.714082 1 C s
59 2.614435 3 Cl py 12 2.460353 1 C py
29 -2.090489 1 C dzz 24 -2.028935 1 C dxx
32 -2.002294 2 H s 79 -2.002369 4 H s
Vector 35 Occ=0.000000D+00 E= 4.749777D-01
MO Center= -1.2D-01, 5.7D-01, 1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.768809 3 Cl px 62 -1.180070 3 Cl px
59 0.802902 3 Cl py 11 -0.784233 1 C px
55 -0.747226 3 Cl px 32 0.739786 2 H s
63 -0.535708 3 Cl py 72 0.449795 3 Cl dxy
79 -0.448358 4 H s 12 -0.356033 1 C py
Vector 36 Occ=0.000000D+00 E= 4.749781D-01
MO Center= -3.4D-01, 4.8D-01, 3.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.927229 3 Cl pz 64 -1.285784 3 Cl pz
13 -0.854491 1 C pz 57 -0.814155 3 Cl pz
73 -0.692440 3 Cl dxz 89 -0.685966 5 H s
79 0.595278 4 H s 58 0.286479 3 Cl px
26 0.244981 1 C dxz 17 0.202240 1 C pz
Vector 37 Occ=0.000000D+00 E= 4.965045D-01
MO Center= 1.7D-02, 2.2D-01, -8.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.229016 3 Cl pz 73 0.996737 3 Cl dxz
64 -0.897175 3 Cl pz 78 0.656795 4 H s
13 -0.644808 1 C pz 17 0.530123 1 C pz
57 -0.520383 3 Cl pz 58 -0.446320 3 Cl px
88 -0.396028 5 H s 59 -0.363863 3 Cl py
Vector 38 Occ=0.000000D+00 E= 4.965054D-01
MO Center= -1.7D-01, 1.1D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.162298 3 Cl px 62 -0.848468 3 Cl px
11 -0.609812 1 C px 31 0.607845 2 H s
72 -0.605950 3 Cl dxy 60 0.550484 3 Cl pz
88 -0.529762 5 H s 15 0.501339 1 C px
55 -0.492131 3 Cl px 76 0.463821 3 Cl dzz
Vector 39 Occ=0.000000D+00 E= 5.342957D-01
MO Center= 6.9D-01, -1.6D+00, -2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.312831 1 C s 6 -5.530868 1 C s
27 -3.069115 1 C dyy 32 -2.949039 2 H s
79 -2.949000 4 H s 89 -2.948989 5 H s
24 -2.869913 1 C dxx 29 -2.827258 1 C dzz
45 -1.728321 3 Cl s 61 -1.717201 3 Cl s
Vector 40 Occ=0.000000D+00 E= 5.715856D-01
MO Center= 2.6D-01, -1.3D+00, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.676975 1 C pz 90 -3.227835 5 H s
89 2.930596 5 H s 80 2.370975 4 H s
79 -2.151423 4 H s 17 -1.603717 1 C pz
28 -1.267856 1 C dyz 88 1.216310 5 H s
11 1.028220 1 C px 78 -0.893416 4 H s
Vector 41 Occ=0.000000D+00 E= 5.715858D-01
MO Center= 8.1D-01, -1.1D+00, 7.7D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.348793 1 C px 33 3.233458 2 H s
32 -2.932741 2 H s 80 -2.357834 4 H s
79 2.142449 4 H s 12 1.591148 1 C py
15 -1.461007 1 C px 31 -1.218397 2 H s
13 -0.913260 1 C pz 78 0.888493 4 H s
Vector 42 Occ=0.000000D+00 E= 5.722029D-01
MO Center= 2.0D-01, -4.5D-01, -6.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.734024 3 Cl s 14 -4.233254 1 C s
61 -4.210503 3 Cl s 44 -3.986619 3 Cl s
10 -2.562088 1 C s 74 -2.306947 3 Cl dyy
71 -2.166558 3 Cl dxx 76 -2.136370 3 Cl dzz
32 1.938305 2 H s 79 1.935112 4 H s
Vector 43 Occ=0.000000D+00 E= 6.777091D-01
MO Center= 2.4D-01, -5.6D-01, -7.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.992957 1 C s 61 -7.721589 3 Cl s
45 6.142202 3 Cl s 10 -3.823455 1 C s
32 -2.333250 2 H s 79 -2.333241 4 H s
89 -2.333264 5 H s 6 2.278552 1 C s
16 1.992397 1 C py 63 1.994701 3 Cl py
Vector 44 Occ=0.000000D+00 E= 7.567381D-01
MO Center= 3.5D-01, -4.1D-01, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.049815 1 C px 58 -0.781406 3 Cl px
13 0.642874 1 C pz 38 0.608030 2 H py
72 0.603730 3 Cl dxy 31 -0.592402 2 H s
88 0.584652 5 H s 75 0.540147 3 Cl dyz
60 -0.478514 3 Cl pz 95 -0.450652 5 H py
Vector 45 Occ=0.000000D+00 E= 7.567393D-01
MO Center= 8.6D-02, -5.9D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.102130 1 C pz 75 0.867546 3 Cl dyz
60 -0.820358 3 Cl pz 78 -0.679555 4 H s
11 -0.537979 1 C px 80 0.477702 4 H s
17 -0.459676 1 C pz 85 0.418559 4 H py
58 0.400436 3 Cl px 84 -0.401112 4 H px
Vector 46 Occ=0.000000D+00 E= 8.390867D-01
MO Center= -6.2D-02, 1.4D-01, 1.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.352399 3 Cl s 14 8.136729 1 C s
61 -5.521291 3 Cl s 10 -4.305853 1 C s
44 -3.528181 3 Cl s 76 -2.289860 3 Cl dzz
63 2.262876 3 Cl py 59 -2.150533 3 Cl py
71 -2.123361 3 Cl dxx 74 -1.346134 3 Cl dyy
Vector 47 Occ=0.000000D+00 E= 8.472181D-01
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.745284 2 H pz 84 -0.609655 4 H px
94 0.583052 5 H px 86 -0.382889 4 H pz
96 -0.362394 5 H pz 95 0.305047 5 H py
85 -0.214601 4 H py 38 -0.090447 2 H py
36 -0.033066 2 H pz 81 0.027049 4 H px
Vector 48 Occ=0.000000D+00 E= 1.058791D+00
MO Center= 4.4D-01, -1.0D+00, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.522636 4 H s 28 2.344158 1 C dyz
31 -1.581658 2 H s 13 -1.417860 1 C pz
24 1.185745 1 C dxx 26 1.083199 1 C dxz
11 0.998097 1 C px 88 -0.940984 5 H s
17 0.771511 1 C pz 79 -0.744894 4 H s
Vector 49 Occ=0.000000D+00 E= 1.058791D+00
MO Center= 4.5D-01, -1.0D+00, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.369653 5 H s 31 -1.999753 2 H s
28 -1.598761 1 C dyz 24 1.407881 1 C dxx
11 1.367325 1 C px 26 -1.204483 1 C dxz
29 -1.196304 1 C dzz 13 1.158554 1 C pz
15 -0.743989 1 C px 89 -0.699690 5 H s
Vector 50 Occ=0.000000D+00 E= 1.093860D+00
MO Center= 5.0D-01, -9.7D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.610757 1 C pz 11 -1.383385 1 C px
78 -1.067445 4 H s 12 -0.963638 1 C py
80 0.909815 4 H s 39 -0.878723 2 H pz
79 -0.748413 4 H s 17 -0.663821 1 C pz
95 0.666913 5 H py 75 0.658308 3 Cl dyz
Vector 51 Occ=0.000000D+00 E= 1.093862D+00
MO Center= 3.9D-01, -1.0D+00, -1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.492692 1 C px 13 1.640889 1 C pz
88 0.935893 5 H s 31 -0.912788 2 H s
84 -0.875654 4 H px 12 0.867140 1 C py
90 -0.797744 5 H s 33 0.778044 2 H s
94 -0.768644 5 H px 89 0.656305 5 H s
Vector 52 Occ=0.000000D+00 E= 1.132230D+00
MO Center= 5.5D-01, -1.3D+00, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.115534 1 C s 25 -1.626966 1 C dxy
29 -1.342298 1 C dzz 14 1.037120 1 C s
38 1.035711 2 H py 6 -1.021976 1 C s
24 -1.020815 1 C dxx 45 -0.991354 3 Cl s
95 0.926914 5 H py 85 0.881032 4 H py
Vector 53 Occ=0.000000D+00 E= 1.208379D+00
MO Center= 3.9D-01, -8.9D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.592644 1 C s 45 -6.543454 3 Cl s
12 3.968923 1 C py 6 -2.833193 1 C s
29 -2.542013 1 C dzz 14 2.510374 1 C s
24 -2.184022 1 C dxx 59 1.945671 3 Cl py
25 -1.811693 1 C dxy 44 1.816236 3 Cl s
Vector 54 Occ=0.000000D+00 E= 1.332403D+00
MO Center= 4.5D-01, -1.1D+00, -8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.613829 1 C dxy 26 -2.186388 1 C dxz
84 1.217159 4 H px 29 -1.124605 1 C dzz
95 1.113247 5 H py 28 1.006502 1 C dyz
38 -0.877974 2 H py 27 0.842937 1 C dyy
39 0.753273 2 H pz 86 0.716567 4 H pz
Vector 55 Occ=0.000000D+00 E= 1.332404D+00
MO Center= 4.8D-01, -1.0D+00, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.268693 1 C dxz 25 1.310349 1 C dxy
39 -1.230768 2 H pz 94 1.201297 5 H px
29 -1.157990 1 C dzz 85 0.997932 4 H py
27 0.772804 1 C dyy 96 -0.689421 5 H pz
78 0.629092 4 H s 75 -0.534939 3 Cl dyz
Vector 56 Occ=0.000000D+00 E= 1.425578D+00
MO Center= 6.4D-01, -1.2D+00, 1.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.672603 4 H s 31 -3.238355 2 H s
11 2.768329 1 C px 79 2.269927 4 H s
13 -2.208616 1 C pz 37 2.058073 2 H px
32 -2.001562 2 H s 28 1.931527 1 C dyz
86 -1.867512 4 H pz 80 -1.618854 4 H s
Vector 57 Occ=0.000000D+00 E= 1.425579D+00
MO Center= 4.3D-01, -1.2D+00, -4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.990037 5 H s 13 3.119212 1 C pz
89 2.466141 5 H s 31 -2.371070 2 H s
28 -2.316229 1 C dyz 96 2.214987 5 H pz
11 2.195957 1 C px 9 1.805093 1 C pz
90 -1.758795 5 H s 78 -1.619005 4 H s
Vector 58 Occ=0.000000D+00 E= 1.460864D+00
MO Center= 3.6D-01, -8.1D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.737379 1 C s 6 -7.903444 1 C s
29 -6.060547 1 C dzz 24 -5.965187 1 C dxx
27 -5.519978 1 C dyy 14 -3.917974 1 C s
31 2.719877 2 H s 78 2.719825 4 H s
88 2.719872 5 H s 37 -1.544866 2 H px
Vector 59 Occ=0.000000D+00 E= 1.532885D+00
MO Center= 6.0D-01, -1.4D+00, -1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.760651 1 C s 14 5.175889 1 C s
32 -2.591019 2 H s 79 -2.591016 4 H s
89 -2.591036 5 H s 6 2.171085 1 C s
61 -2.102690 3 Cl s 31 -2.054295 2 H s
78 -2.054288 4 H s 88 -2.054328 5 H s
Vector 60 Occ=0.000000D+00 E= 1.791193D+00
MO Center= -2.4D-01, 5.4D-01, 7.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 15.418888 3 Cl s 61 -6.083287 3 Cl s
14 5.950611 1 C s 74 -4.952052 3 Cl dyy
71 -4.847804 3 Cl dxx 76 -4.825473 3 Cl dzz
10 -3.954915 1 C s 6 3.129548 1 C s
29 1.931437 1 C dzz 24 1.867032 1 C dxx
Vector 61 Occ=0.000000D+00 E= 2.326214D+00
MO Center= -2.5D-01, 5.9D-01, 1.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.437230 3 Cl px 57 -1.390156 3 Cl pz
52 -1.304493 3 Cl px 54 1.261766 3 Cl pz
58 -0.825273 3 Cl px 56 0.820016 3 Cl py
60 0.798241 3 Cl pz 53 -0.744282 3 Cl py
80 0.522419 4 H s 46 0.508459 3 Cl px
Vector 62 Occ=0.000000D+00 E= 2.326214D+00
MO Center= -2.6D-01, 5.9D-01, 4.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.632683 3 Cl pz 54 -1.481895 3 Cl pz
55 1.365539 3 Cl px 52 -1.239423 3 Cl px
60 -0.937502 3 Cl pz 58 -0.784107 3 Cl px
48 0.577606 3 Cl pz 90 0.540718 5 H s
46 0.483097 3 Cl px 64 0.440302 3 Cl pz
Vector 63 Occ=0.000000D+00 E= 2.394524D+00
MO Center= -1.7D-01, 3.6D-01, 3.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.983626 2 H s 78 -0.954659 4 H s
70 0.745826 3 Cl dzz 65 -0.714292 3 Cl dxx
67 -0.706112 3 Cl dxz 69 -0.569018 3 Cl dyz
76 -0.472782 3 Cl dzz 71 0.468298 3 Cl dxx
15 0.462984 1 C px 73 0.438036 3 Cl dxz
Vector 64 Occ=0.000000D+00 E= 2.394524D+00
MO Center= -1.5D-01, 3.6D-01, 6.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.400998 3 Cl dxz 88 -1.119070 5 H s
73 -0.880323 3 Cl dxz 69 0.595659 3 Cl dyz
78 0.584610 4 H s 31 0.534447 2 H s
17 0.516246 1 C pz 70 0.452107 3 Cl dzz
13 -0.446059 1 C pz 89 0.432331 5 H s
Vector 65 Occ=0.000000D+00 E= 2.412264D+00
MO Center= -1.3D-01, 2.9D-01, 4.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.674371 1 C s 14 -2.413916 1 C s
56 -1.866591 3 Cl py 45 -1.643193 3 Cl s
53 1.529024 3 Cl py 59 1.127187 3 Cl py
6 -0.877986 1 C s 27 -0.871807 1 C dyy
55 0.817638 3 Cl px 63 -0.696074 3 Cl py
Vector 66 Occ=0.000000D+00 E= 2.529287D+00
MO Center= -1.9D-01, 4.4D-01, 3.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.115223 3 Cl dyz 66 1.079191 3 Cl dxy
75 -0.932931 3 Cl dyz 72 -0.904886 3 Cl dxy
88 0.617445 5 H s 65 -0.548559 3 Cl dxx
31 -0.521958 2 H s 71 0.457885 3 Cl dxx
28 -0.420361 1 C dyz 68 0.404826 3 Cl dyy
Vector 67 Occ=0.000000D+00 E= 2.529287D+00
MO Center= -2.0D-01, 4.3D-01, 8.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.220917 3 Cl dyz 75 -1.020378 3 Cl dyz
67 -0.698036 3 Cl dxz 66 -0.660582 3 Cl dxy
78 -0.657743 4 H s 73 0.587320 3 Cl dxz
68 -0.578444 3 Cl dyy 72 0.553629 3 Cl dxy
28 -0.486962 1 C dyz 74 0.484251 3 Cl dyy
Vector 68 Occ=0.000000D+00 E= 2.600583D+00
MO Center= 3.6D-01, -1.0D+00, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.823302 4 H s 31 -1.679041 2 H s
13 -1.419012 1 C pz 77 -1.181943 4 H s
88 -1.144296 5 H s 11 0.921087 1 C px
80 -0.813180 4 H s 17 0.774888 1 C pz
86 -0.739075 4 H pz 30 0.702908 2 H s
Vector 69 Occ=0.000000D+00 E= 2.600584D+00
MO Center= 4.8D-01, -8.9D-01, -3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.599412 5 H s 31 -2.290674 2 H s
11 1.364110 1 C px 87 -1.088212 5 H s
13 1.075150 1 C pz 30 0.958967 2 H s
96 0.815196 5 H pz 37 0.791164 2 H px
90 -0.748713 5 H s 15 -0.744908 1 C px
Vector 70 Occ=0.000000D+00 E= 2.693850D+00
MO Center= -6.3D-02, 1.4D-01, 2.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.607195 3 Cl s 10 -2.378571 1 C s
14 -2.381301 1 C s 76 -1.449357 3 Cl dzz
12 -1.337824 1 C py 71 -1.220786 3 Cl dxx
44 -1.161409 3 Cl s 72 -1.156753 3 Cl dxy
66 1.086294 3 Cl dxy 59 -1.055707 3 Cl py
Vector 71 Occ=0.000000D+00 E= 3.006076D+00
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.090693 1 C s 31 -3.960784 2 H s
78 -3.960766 4 H s 88 -3.960789 5 H s
14 -3.447019 1 C s 45 -3.192894 3 Cl s
27 2.421671 1 C dyy 24 2.148529 1 C dxx
29 2.090013 1 C dzz 61 1.829317 3 Cl s
Vector 72 Occ=0.000000D+00 E= 3.151319D+00
MO Center= 6.3D-01, -1.1D+00, -1.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.555385 2 H s 78 -1.589140 4 H s
11 -1.448205 1 C px 24 -1.166957 1 C dxx
88 -0.966270 5 H s 7 -0.931679 1 C px
29 0.763473 1 C dzz 18 0.741899 1 C dxx
12 -0.661329 1 C py 15 0.563111 1 C px
Vector 73 Occ=0.000000D+00 E= 3.151319D+00
MO Center= 3.6D-01, -1.2D+00, -2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.392845 5 H s 78 -2.033233 4 H s
28 -1.807300 1 C dyz 13 1.579483 1 C pz
22 1.202248 1 C dyz 9 1.016138 1 C pz
26 -0.956856 1 C dxz 17 -0.614156 1 C pz
87 -0.504972 5 H s 20 0.500885 1 C dxz
Vector 74 Occ=0.000000D+00 E= 3.310291D+00
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.378007 1 C s 10 -3.111638 1 C s
45 2.503164 3 Cl s 31 -2.427879 2 H s
78 -2.427939 4 H s 88 -2.427859 5 H s
29 2.341559 1 C dzz 8 -2.087149 1 C py
12 -2.067510 1 C py 24 1.997820 1 C dxx
Vector 75 Occ=0.000000D+00 E= 3.338274D+00
MO Center= 4.6D-01, -1.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.382227 1 C dxy 26 -1.262066 1 C dxz
19 -1.124560 1 C dxy 20 0.885148 1 C dxz
88 0.795126 5 H s 22 -0.652098 1 C dyz
31 -0.643115 2 H s 11 0.618922 1 C px
28 0.614229 1 C dyz 13 0.561649 1 C pz
Vector 76 Occ=0.000000D+00 E= 3.338278D+00
MO Center= 4.5D-01, -1.0D+00, -9.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.666891 1 C dxz 20 -1.227216 1 C dxz
78 0.830272 4 H s 25 0.813192 1 C dxy
19 -0.679136 1 C dxy 29 -0.648559 1 C dzz
13 -0.639850 1 C pz 75 -0.572882 3 Cl dyz
31 -0.546828 2 H s 11 0.486315 1 C px
Vector 77 Occ=0.000000D+00 E= 3.479735D+00
MO Center= 3.3D-01, -7.4D-01, -1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.538476 1 C s 56 -1.347772 3 Cl py
74 1.246741 3 Cl dyy 8 -1.135850 1 C py
44 -1.075688 3 Cl s 53 0.886332 3 Cl py
72 -0.869657 3 Cl dxy 19 0.788589 1 C dxy
32 -0.725015 2 H s 79 -0.725028 4 H s
Vector 78 Occ=0.000000D+00 E= 3.545367D+00
MO Center= 5.3D-01, -1.1D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.665287 2 H s 7 -3.105603 1 C px
78 -2.865379 4 H s 11 -2.135088 1 C px
37 -1.865376 2 H px 8 -1.504685 1 C py
24 -1.423093 1 C dxx 3 1.223489 1 C px
86 1.202798 4 H pz 32 1.064694 2 H s
Vector 79 Occ=0.000000D+00 E= 3.545368D+00
MO Center= 4.3D-01, -1.1D+00, -1.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.770484 5 H s 9 3.421560 1 C pz
78 -2.577978 4 H s 13 2.352304 1 C pz
28 -2.060075 1 C dyz 96 1.587782 5 H pz
26 -1.396676 1 C dxz 5 -1.347962 1 C pz
31 -1.192496 2 H s 7 1.144753 1 C px
Vector 80 Occ=0.000000D+00 E= 3.792915D+00
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.728149 2 H pz 81 -0.595637 4 H px
91 0.569648 5 H px 39 -0.532347 2 H pz
84 0.435467 4 H px 94 -0.416468 5 H px
83 -0.374085 4 H pz 93 -0.354062 5 H pz
92 0.298033 5 H py 86 0.273493 4 H pz
Vector 81 Occ=0.000000D+00 E= 3.928651D+00
MO Center= 6.8D-01, -1.3D+00, 1.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.746862 2 H py 38 -0.644908 2 H py
82 -0.617178 4 H py 81 0.537896 4 H px
84 -0.493182 4 H px 25 0.426614 1 C dxy
85 0.414552 4 H py 7 -0.400434 1 C px
19 -0.385147 1 C dxy 11 0.380050 1 C px
Vector 82 Occ=0.000000D+00 E= 3.928652D+00
MO Center= 4.8D-01, -1.3D+00, -5.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.748539 5 H py 28 -0.605203 1 C dyz
95 -0.555441 5 H py 91 -0.503912 5 H px
35 -0.501146 2 H py 94 0.495102 5 H px
9 0.451485 1 C pz 38 0.442360 2 H py
13 -0.428509 1 C pz 22 0.423100 1 C dyz
Vector 83 Occ=0.000000D+00 E= 4.077271D+00
MO Center= 7.3D-01, -1.3D+00, 1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.899322 1 C dxz 36 0.776023 2 H pz
13 0.738651 1 C pz 39 -0.738310 2 H pz
81 0.718998 4 H px 20 -0.678838 1 C dxz
84 -0.664299 4 H px 25 -0.509438 1 C dxy
19 0.453154 1 C dxy 11 0.430032 1 C px
Vector 84 Occ=0.000000D+00 E= 4.077272D+00
MO Center= 4.0D-01, -1.3D+00, -4.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.721209 5 H px 94 -0.688613 5 H px
11 0.660462 1 C px 26 -0.594175 1 C dxz
25 -0.583174 1 C dxy 19 0.535672 1 C dxy
36 -0.493753 2 H pz 20 0.477440 1 C dxz
39 0.478028 2 H pz 93 -0.445853 5 H pz
Vector 85 Occ=0.000000D+00 E= 4.088117D+00
MO Center= 5.7D-01, -1.3D+00, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.297853 1 C py 44 1.129181 3 Cl s
35 0.741711 2 H py 38 -0.683912 2 H py
95 -0.606937 5 H py 14 -0.596847 1 C s
92 0.599032 5 H py 85 -0.574486 4 H py
11 -0.568520 1 C px 82 0.538900 4 H py
Vector 86 Occ=0.000000D+00 E= 4.425130D+00
MO Center= 5.0D-01, -1.1D+00, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.144910 1 C s 45 3.701838 3 Cl s
61 -2.390334 3 Cl s 44 1.723625 3 Cl s
74 -1.587934 3 Cl dyy 6 1.437521 1 C s
71 -1.366057 3 Cl dxx 76 -1.318528 3 Cl dzz
29 1.242192 1 C dzz 24 1.151204 1 C dxx
Vector 87 Occ=0.000000D+00 E= 4.564871D+00
MO Center= -1.9D-01, 4.4D-01, 6.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.677155 3 Cl s 44 6.601255 3 Cl s
76 -4.112840 3 Cl dzz 71 -4.089631 3 Cl dxx
74 -3.981301 3 Cl dyy 43 -3.585376 3 Cl s
68 -3.119075 3 Cl dyy 65 -3.089629 3 Cl dxx
70 -3.083318 3 Cl dzz 61 -2.830484 3 Cl s
Vector 88 Occ=0.000000D+00 E= 5.024253D+00
MO Center= 7.3D-01, -1.2D+00, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.126717 1 C px 34 0.946813 2 H px
31 -0.876992 2 H s 78 0.807243 4 H s
18 0.793924 1 C dxx 22 0.661586 1 C dyz
83 -0.663474 4 H pz 9 -0.583645 1 C pz
8 0.573502 1 C py 23 -0.524286 1 C dzz
Vector 89 Occ=0.000000D+00 E= 5.024255D+00
MO Center= 3.5D-01, -1.3D+00, -4.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.252335 1 C pz 22 -1.114403 1 C dyz
88 0.972394 5 H s 93 0.911495 5 H pz
20 -0.816288 1 C dxz 7 0.601845 1 C px
89 -0.574327 5 H s 78 -0.546601 4 H s
83 0.472175 4 H pz 34 0.461154 2 H px
Vector 90 Occ=0.000000D+00 E= 8.769825D+00
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.364264 1 C s 6 6.532172 1 C s
18 -3.200373 1 C dxx 21 -3.200001 1 C dyy
23 -3.200453 1 C dzz 27 -2.590373 1 C dyy
24 -2.566886 1 C dxx 29 -2.561855 1 C dzz
2 -1.826334 1 C s 45 -0.870701 3 Cl s
Vector 91 Occ=0.000000D+00 E= 1.438225D+01
MO Center= -2.6D-01, 6.0D-01, 8.3D-02, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.908947 3 Cl s 45 4.800651 3 Cl s
42 -3.143032 3 Cl s 65 -2.591214 3 Cl dxx
68 -2.596384 3 Cl dyy 70 -2.590107 3 Cl dzz
71 -1.950325 3 Cl dxx 76 -1.955051 3 Cl dzz
74 -1.928265 3 Cl dyy 61 -1.404712 3 Cl s
Vector 92 Occ=0.000000D+00 E= 2.598929D+01
MO Center= -2.7D-01, 6.0D-01, 8.4D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.791617 3 Cl px 46 2.767277 3 Cl px
52 -1.976477 3 Cl px 51 1.774069 3 Cl pz
48 1.758600 3 Cl pz 54 -1.256048 3 Cl pz
55 1.054075 3 Cl px 50 0.979802 3 Cl py
47 0.971259 3 Cl py 53 -0.693704 3 Cl py
Vector 93 Occ=0.000000D+00 E= 2.598929D+01
MO Center= -2.6D-01, 6.0D-01, 8.1D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.927225 3 Cl pz 48 2.901703 3 Cl pz
54 -2.072488 3 Cl pz 49 -1.490362 3 Cl px
46 -1.477367 3 Cl px 57 1.105279 3 Cl pz
50 -1.053865 3 Cl py 52 1.055183 3 Cl px
47 -1.044676 3 Cl py 53 0.746141 3 Cl py
Vector 94 Occ=0.000000D+00 E= 2.701668D+01
MO Center= -2.5D-01, 5.8D-01, 7.9D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.224843 3 Cl py 50 3.221691 3 Cl py
53 -2.483721 3 Cl py 56 1.743941 3 Cl py
46 -1.412617 3 Cl px 49 -1.411236 3 Cl px
52 1.087974 3 Cl px 55 -0.763919 3 Cl px
12 0.599336 1 C py 27 0.562316 1 C dyy
Vector 95 Occ=0.000000D+00 E= 3.480567D+01
MO Center= 4.6D-01, -1.1D+00, -1.4D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.616289 1 C s 6 5.533407 1 C s
2 -4.462784 1 C s 27 -2.889158 1 C dyy
24 -2.747722 1 C dxx 21 -2.716910 1 C dyy
29 -2.717424 1 C dzz 18 -2.693668 1 C dxx
23 -2.688689 1 C dzz 1 2.529667 1 C s
Vector 96 Occ=0.000000D+00 E= 2.213691D+02
MO Center= -2.6D-01, 6.0D-01, 8.3D-02, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.978758 3 Cl s 42 -1.764586 3 Cl s
40 -1.555226 3 Cl s 44 1.101521 3 Cl s
45 1.082741 3 Cl s 43 0.784807 3 Cl s
65 -0.614836 3 Cl dxx 68 -0.615796 3 Cl dyy
70 -0.614630 3 Cl dzz 71 -0.435546 3 Cl dxx
center of mass
--------------
x = -0.07621527 y = 0.17399074 z = 0.02383640
moments of inertia (a.u.)
------------------
118.343590040070 45.923278389110 6.291454736967
45.923278389110 33.622355369142 -14.362648455147
6.291454736967 -14.362648455147 136.492254776939
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.315660 0.157830 0.157830 -0.000000
1 0 1 0 -0.720617 -0.360309 -0.360309 0.000000
1 0 0 1 -0.098724 -0.049362 -0.049362 0.000000
2 2 0 0 -14.633868 -15.924445 -15.924445 17.215022
2 1 1 0 -0.531913 12.849946 12.849946 -26.231806
2 1 0 1 -0.072876 1.760433 1.760433 -3.593741
2 0 2 0 -13.652575 -39.630577 -39.630577 65.608580
2 0 1 1 0.166364 -4.018857 -4.018857 8.204078
2 0 0 2 -14.844078 -10.846206 -10.846206 6.848334
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 96
number of shells: 44
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
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.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
H 0.35 45 12.0 434
Cl 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 272
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 *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.857060 -1.956570 -0.268049 0.001178 -0.002690 -0.000370
2 H 2.908133 -1.770778 -0.318710 0.003180 -0.000708 -0.000200
3 Cl -0.499685 1.140725 0.156278 -0.003489 0.007966 0.001092
4 H 0.281985 -3.144751 1.313565 -0.000354 -0.002557 0.001999
5 H 0.162172 -2.737365 -2.043286 -0.000515 -0.002010 -0.002520
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 9.25 |
----------------------------------------
| WALL | 0.01 | 9.26 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -499.93393555 0.0D+00 0.00876 0.00328 0.00000 0.00000 35.7
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 1.09015 0.00311
2 Stretch 1 3 1.80340 0.00876
3 Stretch 1 4 1.09015 0.00311
4 Stretch 1 5 1.09015 0.00311
5 Bend 2 1 3 108.50978 0.00057
6 Bend 2 1 4 110.41540 -0.00054
7 Bend 2 1 5 110.41530 -0.00054
8 Bend 3 1 4 108.50947 0.00056
9 Bend 3 1 5 108.50995 0.00057
10 Bend 4 1 5 110.41537 -0.00054
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 96
number of shells: 44
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
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.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
H 0.35 45 11.0 434
Cl 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 272
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 *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 35.6
Time prior to 1st pass: 35.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255338
Stack Space remaining (MW): 62.26 62258524
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -499.9340866750 -5.51D+02 2.34D-04 3.64D-04 38.8
d= 0,ls=0.0,diis 2 -499.9341203495 -3.37D-05 1.23D-04 1.12D-04 42.2
d= 0,ls=0.0,diis 3 -499.9341087724 1.16D-05 7.41D-05 2.03D-04 45.5
d= 0,ls=0.0,diis 4 -499.9341344400 -2.57D-05 3.38D-06 1.70D-07 48.7
d= 0,ls=0.0,diis 5 -499.9341344569 -1.69D-08 1.20D-06 2.16D-08 52.1
Total DFT energy = -499.934134456938
One electron energy = -790.101385238201
Coulomb energy = 273.492969055928
Exchange-Corr. energy = -34.566737349567
Nuclear repulsion energy = 51.241019074902
Numeric. integr. density = 25.999998415368
Total iterative time = 16.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017205D+02
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.653837 3 Cl s 40 0.411802 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028138D+01
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565116 1 C s 2 0.455475 1 C s
10 0.050789 1 C s 6 0.026458 1 C s
Vector 3 Occ=2.000000D+00 E=-9.529450D+00
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.609951 3 Cl s 42 0.503320 3 Cl s
41 -0.328087 3 Cl s 40 -0.121797 3 Cl s
Vector 4 Occ=2.000000D+00 E=-7.266415D+00
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.118694 3 Cl py 46 -0.490037 3 Cl px
50 0.300376 3 Cl py 48 0.153257 3 Cl pz
49 -0.131578 3 Cl px 53 0.049361 3 Cl py
51 0.041150 3 Cl pz
Vector 5 Occ=2.000000D+00 E=-7.256563D+00
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.008157 3 Cl px 48 0.610018 3 Cl pz
47 0.358047 3 Cl py 49 0.270620 3 Cl px
51 0.163748 3 Cl pz 50 0.096111 3 Cl py
52 0.043438 3 Cl px 54 0.026284 3 Cl pz
Vector 6 Occ=2.000000D+00 E=-7.256563D+00
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.058804 3 Cl pz 46 -0.509833 3 Cl px
47 -0.368381 3 Cl py 51 0.284216 3 Cl pz
49 -0.136855 3 Cl px 50 -0.098885 3 Cl py
54 0.045620 3 Cl pz
Vector 7 Occ=2.000000D+00 E=-8.768016D-01
MO Center= -2.0D-02, 4.5D-02, 6.2D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.599906 3 Cl s 43 -0.333747 3 Cl s
6 0.248646 1 C s 45 0.217425 3 Cl s
42 -0.181258 3 Cl s 2 -0.091273 1 C s
41 0.089124 3 Cl s 56 -0.078320 3 Cl py
74 0.078674 3 Cl dyy 61 0.065136 3 Cl s
Vector 8 Occ=2.000000D+00 E=-7.001270D-01
MO Center= 2.9D-01, -6.6D-01, -9.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.406668 1 C s 44 -0.401100 3 Cl s
43 0.222599 3 Cl s 45 -0.194253 3 Cl s
2 -0.138163 1 C s 42 0.121168 3 Cl s
10 0.119825 1 C s 31 0.100210 2 H s
78 0.100210 4 H s 88 0.100210 5 H s
Vector 9 Occ=2.000000D+00 E=-4.670907D-01
MO Center= 5.2D-01, -9.6D-01, 3.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.220293 1 C px 78 -0.201648 4 H s
31 0.198594 2 H s 3 0.152393 1 C px
9 -0.141352 1 C pz 77 -0.134504 4 H s
30 0.132467 2 H s 55 0.132482 3 Cl px
11 0.130811 1 C px 8 0.115862 1 C py
Vector 10 Occ=2.000000D+00 E=-4.670903D-01
MO Center= 3.4D-01, -9.9D-01, -3.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.246339 1 C pz 88 -0.231079 5 H s
5 0.170411 1 C pz 87 -0.154136 5 H s
57 0.148147 3 Cl pz 13 0.146277 1 C pz
7 0.142893 1 C px 31 0.118184 2 H s
78 0.112895 4 H s 3 0.098850 1 C px
Vector 11 Occ=2.000000D+00 E=-4.290297D-01
MO Center= -3.0D-03, 6.8D-03, 9.4D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.395041 3 Cl py 47 -0.249432 3 Cl py
8 -0.231763 1 C py 45 0.186404 3 Cl s
53 0.180097 3 Cl py 55 -0.173046 3 Cl px
59 0.169907 3 Cl py 12 -0.145916 1 C py
4 -0.142057 1 C py 44 0.111657 3 Cl s
Vector 12 Occ=2.000000D+00 E=-3.116190D-01
MO Center= -1.4D-01, 3.6D-01, 8.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.420196 3 Cl px 57 -0.281950 3 Cl pz
58 0.273051 3 Cl px 46 -0.251944 3 Cl px
56 0.222690 3 Cl py 52 0.186652 3 Cl px
60 -0.183217 3 Cl pz 48 0.169053 3 Cl pz
59 0.144709 3 Cl py 47 -0.133522 3 Cl py
Vector 13 Occ=2.000000D+00 E=-3.116188D-01
MO Center= -1.7D-01, 3.6D-01, 1.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.470550 3 Cl pz 60 0.305773 3 Cl pz
55 0.283975 3 Cl px 48 -0.282136 3 Cl pz
54 0.209019 3 Cl pz 58 0.184533 3 Cl px
46 -0.170268 3 Cl px 52 0.126142 3 Cl px
88 0.122406 5 H s 89 0.094513 5 H s
Vector 14 Occ=0.000000D+00 E=-5.181928D-03
MO Center= 7.4D-01, -1.7D+00, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.460052 1 C s 61 -1.579650 3 Cl s
33 -1.141028 2 H s 80 -1.141031 4 H s
90 -1.141036 5 H s 10 0.605283 1 C s
63 0.520200 3 Cl py 16 0.442228 1 C py
32 -0.321972 2 H s 79 -0.321971 4 H s
Vector 15 Occ=0.000000D+00 E= 1.839464D-02
MO Center= -1.5D-01, 3.3D-01, 4.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.196488 3 Cl s 16 -1.436004 1 C py
63 -1.067699 3 Cl py 33 -0.713891 2 H s
80 -0.713895 4 H s 90 -0.713921 5 H s
15 0.629022 1 C px 62 0.467702 3 Cl px
14 -0.460750 1 C s 44 0.288335 3 Cl s
Vector 16 Occ=0.000000D+00 E= 3.940773D-02
MO Center= 1.4D+00, -1.1D+00, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.607371 2 H s 90 -2.891943 5 H s
15 -1.097838 1 C px 80 -0.715435 4 H s
17 -0.427013 1 C pz 16 -0.422387 1 C py
62 0.195966 3 Cl px 7 -0.081235 1 C px
64 0.076227 3 Cl pz 63 0.075405 3 Cl py
Vector 17 Occ=0.000000D+00 E= 3.940783D-02
MO Center= -1.0D-01, -1.9D+00, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.752387 4 H s 90 -2.495773 5 H s
33 -1.256604 2 H s 17 -1.165921 1 C pz
15 0.335501 1 C px 16 0.306685 1 C py
64 0.208121 3 Cl pz 9 -0.086273 1 C pz
28 -0.083643 1 C dyz 60 -0.077056 3 Cl pz
Vector 18 Occ=0.000000D+00 E= 7.557634D-02
MO Center= 6.4D-01, -1.5D+00, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.973307 1 C s 61 -3.356468 3 Cl s
16 1.884378 1 C py 10 -1.764957 1 C s
33 -0.995907 2 H s 80 -0.995910 4 H s
90 -0.995897 5 H s 63 0.838282 3 Cl py
15 -0.825441 1 C px 12 -0.579467 1 C py
Vector 19 Occ=0.000000D+00 E= 9.495681D-02
MO Center= -5.3D-01, 1.2D+00, 1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.065167 1 C s 63 1.669494 3 Cl py
59 -0.947666 3 Cl py 33 -0.896065 2 H s
80 -0.896143 4 H s 90 -0.896007 5 H s
62 -0.731330 3 Cl px 16 -0.574543 1 C py
10 -0.525965 1 C s 12 -0.485544 1 C py
Vector 20 Occ=0.000000D+00 E= 1.004597D-01
MO Center= 9.7D-01, -8.6D-01, 3.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.601574 5 H s 17 3.623696 1 C pz
80 -2.894841 4 H s 33 -1.706685 2 H s
89 1.557018 5 H s 15 1.440631 1 C px
79 -0.979507 4 H s 32 -0.577485 2 H s
60 -0.369300 3 Cl pz 13 0.317728 1 C pz
Vector 21 Occ=0.000000D+00 E= 1.004601D-01
MO Center= -7.9D-02, -1.2D+00, -6.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.328068 2 H s 80 -3.642113 4 H s
15 -3.276667 1 C px 16 -1.622020 1 C py
32 1.464471 2 H s 17 1.362927 1 C pz
79 -1.232372 4 H s 90 -0.685976 5 H s
58 0.333925 3 Cl px 11 -0.287304 1 C px
Vector 22 Occ=0.000000D+00 E= 1.091756D-01
MO Center= -2.5D-01, 6.2D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.765720 3 Cl pz 17 -1.509927 1 C pz
62 1.250494 3 Cl px 15 -1.069347 1 C px
89 -0.576219 5 H s 60 -0.534828 3 Cl pz
58 -0.378769 3 Cl px 90 -0.362514 5 H s
32 0.343932 2 H s 63 0.305862 3 Cl py
Vector 23 Occ=0.000000D+00 E= 1.091762D-01
MO Center= -2.9D-01, 6.2D-01, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.566668 3 Cl px 15 -1.339715 1 C px
64 -1.258268 3 Cl pz 17 1.075980 1 C pz
63 0.858698 3 Cl py 16 -0.734234 1 C py
79 -0.531246 4 H s 58 -0.474538 3 Cl px
32 0.466761 2 H s 60 0.381124 3 Cl pz
Vector 24 Occ=0.000000D+00 E= 1.332997D-01
MO Center= 7.3D-01, -1.7D+00, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.272327 1 C s 61 -3.167754 3 Cl s
33 -3.090743 2 H s 80 -3.090734 4 H s
90 -3.090763 5 H s 10 -2.005477 1 C s
63 0.934994 3 Cl py 45 -0.764445 3 Cl s
12 0.583456 1 C py 32 -0.561706 2 H s
Vector 25 Occ=0.000000D+00 E= 1.744244D-01
MO Center= 3.2D-02, -7.3D-02, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -15.232828 3 Cl s 14 14.005966 1 C s
63 4.961840 3 Cl py 16 4.912038 1 C py
45 3.933419 3 Cl s 62 -2.173475 3 Cl px
15 -2.152005 1 C px 44 -0.753568 3 Cl s
64 0.679769 3 Cl pz 17 0.672818 1 C pz
Vector 26 Occ=0.000000D+00 E= 1.756318D-01
MO Center= 1.3D+00, -1.1D+00, -6.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.629257 2 H s 90 -3.573852 5 H s
32 -2.137062 2 H s 15 -1.945203 1 C px
89 1.649826 5 H s 11 1.540608 1 C px
80 -1.055412 4 H s 16 -0.758864 1 C py
17 -0.686556 1 C pz 12 0.600379 1 C py
Vector 27 Occ=0.000000D+00 E= 1.756321D-01
MO Center= 5.3D-03, -1.8D+00, 2.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.736070 4 H s 90 -3.282046 5 H s
79 -2.186362 4 H s 17 -2.070011 1 C pz
13 1.639193 1 C pz 89 1.515137 5 H s
33 -1.454003 2 H s 32 0.671241 2 H s
15 0.529517 1 C px 16 0.515445 1 C py
Vector 28 Occ=0.000000D+00 E= 2.625726D-01
MO Center= 6.0D-01, -1.4D+00, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.367137 1 C s 61 -11.185929 3 Cl s
10 6.495003 1 C s 32 -4.555369 2 H s
79 -4.555411 4 H s 89 -4.555424 5 H s
33 -2.823333 2 H s 80 -2.823340 4 H s
90 -2.823364 5 H s 16 2.616879 1 C py
Vector 29 Occ=0.000000D+00 E= 3.693222D-01
MO Center= 1.4D-01, -3.0D-01, 8.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.719216 4 H s 32 -1.315307 2 H s
17 -0.843021 1 C pz 15 0.819655 1 C px
78 -0.711787 4 H s 31 0.544549 2 H s
75 -0.526437 3 Cl dyz 16 0.474538 1 C py
89 -0.403943 5 H s 64 0.371439 3 Cl pz
Vector 30 Occ=0.000000D+00 E= 3.693223D-01
MO Center= 1.1D-01, -2.7D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.751971 5 H s 32 -1.225825 2 H s
17 0.933854 1 C pz 15 0.825260 1 C px
88 -0.725350 5 H s 75 0.603671 3 Cl dyz
79 -0.526188 4 H s 31 0.507499 2 H s
64 -0.411460 3 Cl pz 62 -0.363620 3 Cl px
Vector 31 Occ=0.000000D+00 E= 4.145669D-01
MO Center= -2.3D-01, 5.3D-01, 7.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.197745 1 C s 61 -5.504775 3 Cl s
63 2.900415 3 Cl py 45 2.503939 3 Cl s
59 -2.017826 3 Cl py 32 -1.586057 2 H s
79 -1.586061 4 H s 89 -1.586054 5 H s
10 1.279167 1 C s 62 -1.270503 3 Cl px
Vector 32 Occ=0.000000D+00 E= 4.504009D-01
MO Center= 5.2D-01, -7.1D-01, 7.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.071397 1 C pz 90 1.693489 5 H s
89 1.466037 5 H s 80 -1.081337 4 H s
79 -0.936134 4 H s 88 -0.806311 5 H s
15 0.800402 1 C px 13 -0.628651 1 C pz
33 -0.612176 2 H s 75 -0.579928 3 Cl dyz
Vector 33 Occ=0.000000D+00 E= 4.504013D-01
MO Center= 1.5D-01, -8.2D-01, -2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.874266 1 C px 33 -1.602068 2 H s
32 -1.386941 2 H s 80 1.331179 4 H s
79 1.152356 4 H s 16 0.924329 1 C py
31 0.762781 2 H s 17 -0.754063 1 C pz
78 -0.633797 4 H s 11 -0.568840 1 C px
Vector 34 Occ=0.000000D+00 E= 4.603440D-01
MO Center= -1.2D-01, 2.6D-01, 3.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.925076 1 C s 14 8.251143 1 C s
61 -6.031692 3 Cl s 6 -3.701398 1 C s
59 2.658515 3 Cl py 12 2.508625 1 C py
29 -2.083424 1 C dzz 24 -2.018923 1 C dxx
32 -1.981722 2 H s 79 -1.981754 4 H s
Vector 35 Occ=0.000000D+00 E= 4.756229D-01
MO Center= -3.3D-01, 4.6D-01, 5.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.968129 3 Cl pz 64 -1.305447 3 Cl pz
13 -0.831390 1 C pz 57 -0.832424 3 Cl pz
89 -0.668177 5 H s 73 -0.660471 3 Cl dxz
79 0.618293 4 H s 26 0.255502 1 C dxz
58 0.192216 3 Cl px 59 -0.185415 3 Cl py
Vector 36 Occ=0.000000D+00 E= 4.756234D-01
MO Center= -1.1D-01, 5.5D-01, 8.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.811786 3 Cl px 62 -1.201762 3 Cl px
59 0.807513 3 Cl py 11 -0.765382 1 C px
55 -0.766306 3 Cl px 32 0.742724 2 H s
63 -0.535574 3 Cl py 72 0.434820 3 Cl dxy
79 -0.414630 4 H s 12 -0.341046 1 C py
Vector 37 Occ=0.000000D+00 E= 4.973635D-01
MO Center= 1.6D-02, 1.5D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.154052 3 Cl pz 73 0.943306 3 Cl dxz
64 -0.847134 3 Cl pz 88 -0.685302 5 H s
13 -0.647819 1 C pz 58 0.635607 3 Cl px
17 0.533770 1 C pz 57 -0.484823 3 Cl pz
62 -0.466567 3 Cl px 72 -0.416268 3 Cl dxy
Vector 38 Occ=0.000000D+00 E= 4.973645D-01
MO Center= -1.4D-01, 1.2D-01, -1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.033877 3 Cl px 62 -0.758929 3 Cl px
60 -0.625565 3 Cl pz 31 0.597270 2 H s
78 -0.589720 4 H s 11 -0.580381 1 C px
73 -0.548211 3 Cl dxz 59 0.538599 3 Cl py
15 0.478211 1 C px 72 -0.477387 3 Cl dxy
Vector 39 Occ=0.000000D+00 E= 5.351653D-01
MO Center= 6.9D-01, -1.6D+00, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.514953 1 C s 6 -5.606136 1 C s
27 -3.115214 1 C dyy 32 -2.948582 2 H s
79 -2.948608 4 H s 89 -2.948597 5 H s
24 -2.912962 1 C dxx 29 -2.869633 1 C dzz
61 -1.878651 3 Cl s 45 -1.574987 3 Cl s
Vector 40 Occ=0.000000D+00 E= 5.724415D-01
MO Center= 8.3D-01, -1.1D+00, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.502485 1 C px 33 3.302098 2 H s
32 -3.027025 2 H s 90 -2.158560 5 H s
89 1.977796 5 H s 15 -1.507013 1 C px
12 1.434775 1 C py 31 -1.262307 2 H s
80 -1.144276 4 H s 79 1.048189 4 H s
Vector 41 Occ=0.000000D+00 E= 5.724422D-01
MO Center= 2.5D-01, -1.4D+00, -5.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.754395 1 C pz 80 3.152977 4 H s
79 -2.889163 4 H s 90 -2.566861 5 H s
89 2.353204 5 H s 17 -1.615479 1 C pz
28 -1.323338 1 C dyz 78 -1.205299 4 H s
88 0.981252 5 H s 12 -0.725899 1 C py
Vector 42 Occ=0.000000D+00 E= 5.749988D-01
MO Center= 2.0D-01, -4.5D-01, -6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.885791 3 Cl s 14 -4.251752 1 C s
61 -4.176093 3 Cl s 44 -4.030307 3 Cl s
10 -3.152913 1 C s 74 -2.323785 3 Cl dyy
71 -2.187250 3 Cl dxx 76 -2.158033 3 Cl dzz
32 2.019506 2 H s 79 2.020837 4 H s
Vector 43 Occ=0.000000D+00 E= 6.805470D-01
MO Center= 2.5D-01, -5.6D-01, -7.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.079696 1 C s 61 -7.846205 3 Cl s
45 6.334059 3 Cl s 10 -4.023382 1 C s
6 2.331323 1 C s 32 -2.302155 2 H s
79 -2.302185 4 H s 89 -2.302206 5 H s
16 2.039703 1 C py 44 -2.012551 3 Cl s
Vector 44 Occ=0.000000D+00 E= 7.624081D-01
MO Center= 4.5D-01, -4.3D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.074441 1 C px 58 -0.824940 3 Cl px
38 0.661410 2 H py 31 -0.630294 2 H s
72 0.602896 3 Cl dxy 12 0.520370 1 C py
78 0.492051 4 H s 15 -0.447751 1 C px
71 -0.444248 3 Cl dxx 33 0.429732 2 H s
Vector 45 Occ=0.000000D+00 E= 7.624094D-01
MO Center= -4.7D-03, -5.8D-01, -2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.183659 1 C pz 75 0.990127 3 Cl dyz
60 -0.908798 3 Cl pz 88 0.647976 5 H s
17 -0.493268 1 C pz 95 -0.491131 5 H py
78 -0.443703 4 H s 90 -0.441782 5 H s
64 0.438848 3 Cl pz 94 0.431743 5 H px
Vector 46 Occ=0.000000D+00 E= 8.430271D-01
MO Center= -5.4D-02, 1.2D-01, 1.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.314305 3 Cl s 14 8.198549 1 C s
61 -5.585085 3 Cl s 10 -4.105903 1 C s
44 -3.513407 3 Cl s 76 -2.281945 3 Cl dzz
63 2.262964 3 Cl py 59 -2.132863 3 Cl py
71 -2.114434 3 Cl dxx 74 -1.332451 3 Cl dyy
Vector 47 Occ=0.000000D+00 E= 8.486378D-01
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.746936 2 H pz 84 -0.611003 4 H px
94 0.584343 5 H px 86 -0.383735 4 H pz
96 -0.363196 5 H pz 95 0.305720 5 H py
85 -0.215071 4 H py 38 -0.090650 2 H py
36 -0.033124 2 H pz 81 0.027096 4 H px
Vector 48 Occ=0.000000D+00 E= 1.060776D+00
MO Center= 4.7D-01, -1.0D+00, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.623567 2 H s 11 -1.845545 1 C px
24 -1.837598 1 C dxx 78 -1.313482 4 H s
88 -1.310087 5 H s 29 1.295183 1 C dzz
15 0.962315 1 C px 12 -0.804274 1 C py
33 -0.763160 2 H s 32 -0.709346 2 H s
Vector 49 Occ=0.000000D+00 E= 1.060776D+00
MO Center= 4.3D-01, -1.0D+00, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.824200 1 C dyz 78 2.271095 4 H s
88 -2.273014 5 H s 13 -1.997422 1 C pz
26 1.600592 1 C dxz 17 1.041526 1 C pz
80 -0.660615 4 H s 90 0.661160 5 H s
79 -0.614059 4 H s 89 0.614593 5 H s
Vector 50 Occ=0.000000D+00 E= 1.098155D+00
MO Center= 5.5D-01, -9.6D-01, -4.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.895399 1 C pz 39 -1.070862 2 H pz
11 0.961850 1 C px 88 0.930370 5 H s
90 -0.870464 5 H s 75 0.814529 3 Cl dyz
89 0.778345 5 H s 17 -0.714791 1 C pz
28 0.715981 1 C dyz 60 -0.682911 3 Cl pz
Vector 51 Occ=0.000000D+00 E= 1.098155D+00
MO Center= 3.2D-01, -1.0D+00, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.628343 1 C px 12 1.272420 1 C py
94 -0.925176 5 H px 31 -0.905437 2 H s
84 -0.893627 4 H px 13 -0.883971 1 C pz
33 0.847220 2 H s 32 -0.757607 2 H s
38 -0.736335 2 H py 78 0.705814 4 H s
Vector 52 Occ=0.000000D+00 E= 1.131755D+00
MO Center= 5.4D-01, -1.2D+00, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.135300 1 C s 25 -1.618278 1 C dxy
29 -1.332857 1 C dzz 45 -1.242235 3 Cl s
38 1.033045 2 H py 6 -1.015390 1 C s
24 -1.013115 1 C dxx 14 0.953610 1 C s
95 0.927479 5 H py 85 0.882961 4 H py
Vector 53 Occ=0.000000D+00 E= 1.211511D+00
MO Center= 4.0D-01, -9.0D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.755935 1 C s 45 -6.501276 3 Cl s
12 3.998088 1 C py 6 -2.867838 1 C s
14 2.720420 1 C s 29 -2.569405 1 C dzz
24 -2.205128 1 C dxx 59 1.944122 3 Cl py
25 -1.843454 1 C dxy 11 -1.751336 1 C px
Vector 54 Occ=0.000000D+00 E= 1.338153D+00
MO Center= 5.1D-01, -1.0D+00, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.766165 1 C dxz 39 -1.387052 2 H pz
94 1.165953 5 H px 85 0.921922 4 H py
29 -0.880289 1 C dzz 78 0.718798 4 H s
25 0.670327 1 C dxy 96 -0.645614 5 H pz
75 -0.633545 3 Cl dyz 28 -0.593902 1 C dyz
Vector 55 Occ=0.000000D+00 E= 1.338154D+00
MO Center= 4.2D-01, -1.1D+00, -9.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.886713 1 C dxy 29 -1.404442 1 C dzz
26 -1.396670 1 C dxz 95 1.139228 5 H py
84 1.128388 4 H px 27 1.010136 1 C dyy
38 -0.968424 2 H py 28 0.884985 1 C dyz
86 0.756378 4 H pz 31 -0.665379 2 H s
Vector 56 Occ=0.000000D+00 E= 1.428019D+00
MO Center= 8.5D-01, -1.1D+00, -2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.032710 2 H s 11 -3.524352 1 C px
37 -2.544814 2 H px 32 2.482151 2 H s
88 -2.234364 5 H s 7 -2.070847 1 C px
24 -1.896387 1 C dxx 78 -1.798324 4 H s
33 -1.765785 2 H s 12 -1.502976 1 C py
Vector 57 Occ=0.000000D+00 E= 1.428019D+00
MO Center= 2.3D-01, -1.4D+00, -1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.801448 1 C pz 78 -3.618310 4 H s
88 3.366562 5 H s 28 -2.985386 1 C dyz
9 2.233672 1 C pz 79 -2.227067 4 H s
89 2.072128 5 H s 96 1.792236 5 H pz
86 1.740042 4 H pz 80 1.584335 4 H s
Vector 58 Occ=0.000000D+00 E= 1.460546D+00
MO Center= 3.6D-01, -8.3D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.243993 1 C s 6 -8.033062 1 C s
29 -6.143670 1 C dzz 24 -6.052331 1 C dxx
27 -5.625922 1 C dyy 14 -3.714824 1 C s
31 2.715577 2 H s 78 2.715583 4 H s
88 2.715587 5 H s 37 -1.514066 2 H px
Vector 59 Occ=0.000000D+00 E= 1.538708D+00
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.304751 1 C s 14 5.301101 1 C s
32 -2.577210 2 H s 79 -2.577244 4 H s
89 -2.577239 5 H s 6 2.494941 1 C s
31 -2.168540 2 H s 78 -2.168591 4 H s
88 -2.168575 5 H s 61 -2.068875 3 Cl s
Vector 60 Occ=0.000000D+00 E= 1.794005D+00
MO Center= -2.3D-01, 5.2D-01, 7.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 15.544986 3 Cl s 61 -6.198407 3 Cl s
14 6.061704 1 C s 74 -4.979237 3 Cl dyy
71 -4.870368 3 Cl dxx 76 -4.847046 3 Cl dzz
10 -4.041344 1 C s 6 3.261881 1 C s
29 1.994663 1 C dzz 24 1.924960 1 C dxx
Vector 61 Occ=0.000000D+00 E= 2.326412D+00
MO Center= -2.8D-01, 5.5D-01, 5.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.087561 3 Cl pz 54 -1.890331 3 Cl pz
60 -1.187294 3 Cl pz 48 0.736445 3 Cl pz
90 0.567122 5 H s 64 0.552420 3 Cl pz
55 0.536685 3 Cl px 52 -0.485980 3 Cl px
80 -0.428740 4 H s 26 0.424544 1 C dxz
Vector 62 Occ=0.000000D+00 E= 2.326413D+00
MO Center= -2.1D-01, 5.8D-01, 9.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.903614 3 Cl px 52 -1.723763 3 Cl px
58 -1.082677 3 Cl px 56 0.897908 3 Cl py
53 -0.813075 3 Cl py 46 0.671552 3 Cl px
33 -0.574951 2 H s 59 -0.510683 3 Cl py
62 0.503748 3 Cl px 57 -0.467502 3 Cl pz
Vector 63 Occ=0.000000D+00 E= 2.393348D+00
MO Center= -1.2D-01, 3.4D-01, 5.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.527011 3 Cl dxz 88 -1.091013 5 H s
73 -0.955853 3 Cl dxz 78 0.910797 4 H s
69 0.768143 3 Cl dyz 17 0.589069 1 C pz
13 -0.523948 1 C pz 75 -0.524028 3 Cl dyz
89 0.419034 5 H s 87 0.390893 5 H s
Vector 64 Occ=0.000000D+00 E= 2.393349D+00
MO Center= -1.7D-01, 3.2D-01, 3.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.155732 2 H s 70 0.843314 3 Cl dzz
65 -0.782268 3 Cl dxx 78 -0.733953 4 H s
15 0.539665 1 C px 76 -0.535408 3 Cl dzz
66 -0.524624 3 Cl dxy 71 0.511752 3 Cl dxx
11 -0.480002 1 C px 32 -0.443889 2 H s
Vector 65 Occ=0.000000D+00 E= 2.416519D+00
MO Center= -1.3D-01, 3.0D-01, 4.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.662475 1 C s 14 -2.455557 1 C s
56 -1.855956 3 Cl py 45 -1.803076 3 Cl s
53 1.518046 3 Cl py 59 1.149121 3 Cl py
6 -0.883994 1 C s 27 -0.862457 1 C dyy
55 0.812989 3 Cl px 76 0.748026 3 Cl dzz
Vector 66 Occ=0.000000D+00 E= 2.532974D+00
MO Center= -1.9D-01, 4.6D-01, 6.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.244362 3 Cl dxy 72 -1.057524 3 Cl dxy
68 0.711746 3 Cl dyy 65 -0.643772 3 Cl dxx
74 -0.605089 3 Cl dyy 71 0.548007 3 Cl dxx
31 -0.474434 2 H s 11 -0.435759 1 C px
25 -0.394977 1 C dxy 7 0.366970 1 C px
Vector 67 Occ=0.000000D+00 E= 2.532975D+00
MO Center= -2.1D-01, 4.5D-01, 5.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.638515 3 Cl dyz 75 -1.393742 3 Cl dyz
67 -0.746268 3 Cl dxz 28 -0.646114 1 C dyz
73 0.633180 3 Cl dxz 13 -0.476245 1 C pz
88 0.452590 5 H s 9 0.400987 1 C pz
66 0.378668 3 Cl dxy 78 -0.368970 4 H s
Vector 68 Occ=0.000000D+00 E= 2.597794D+00
MO Center= 1.7D-01, -1.0D+00, -2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.615626 5 H s 78 -2.287412 4 H s
13 1.735875 1 C pz 87 -1.094823 5 H s
77 0.957442 4 H s 17 -0.944422 1 C pz
9 0.758688 1 C pz 96 0.731115 5 H pz
67 0.726197 3 Cl dxz 90 -0.728619 5 H s
Vector 69 Occ=0.000000D+00 E= 2.597796D+00
MO Center= 6.6D-01, -8.5D-01, -6.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.830740 2 H s 78 -1.699637 4 H s
11 -1.593792 1 C px 30 -1.184866 2 H s
88 -1.131162 5 H s 37 -0.989886 2 H px
15 0.867119 1 C px 33 -0.788570 2 H s
12 -0.721893 1 C py 77 0.711414 4 H s
Vector 70 Occ=0.000000D+00 E= 2.702532D+00
MO Center= -5.5D-02, 1.3D-01, 1.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.616995 3 Cl s 10 -2.453186 1 C s
14 -2.457132 1 C s 76 -1.437685 3 Cl dzz
12 -1.357312 1 C py 71 -1.205212 3 Cl dxx
44 -1.172685 3 Cl s 72 -1.176485 3 Cl dxy
66 1.082151 3 Cl dxy 31 -1.054632 2 H s
Vector 71 Occ=0.000000D+00 E= 3.005582D+00
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.230830 1 C s 31 -3.999746 2 H s
78 -3.999709 4 H s 88 -3.999708 5 H s
14 -3.430576 1 C s 45 -3.234685 3 Cl s
27 2.489612 1 C dyy 24 2.208271 1 C dxx
29 2.147983 1 C dzz 61 1.862927 3 Cl s
Vector 72 Occ=0.000000D+00 E= 3.155259D+00
MO Center= 5.3D-01, -1.1D+00, -2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.413851 5 H s 31 -2.156578 2 H s
11 1.261492 1 C px 28 -0.997331 1 C dyz
13 0.971178 1 C pz 24 0.949356 1 C dxx
7 0.847859 1 C px 29 -0.768501 1 C dzz
26 -0.694935 1 C dxz 22 0.671347 1 C dyz
Vector 73 Occ=0.000000D+00 E= 3.155260D+00
MO Center= 4.5D-01, -1.2D+00, -1.7D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.638760 4 H s 28 1.593302 1 C dyz
31 -1.542170 2 H s 13 -1.313522 1 C pz
88 -1.096555 5 H s 22 -1.030364 1 C dyz
9 -0.882842 1 C pz 11 0.830428 1 C px
24 0.719717 1 C dxx 26 0.655760 1 C dxz
Vector 74 Occ=0.000000D+00 E= 3.311512D+00
MO Center= 4.6D-01, -1.0D+00, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.478261 1 C s 10 -3.150498 1 C s
31 -2.498385 2 H s 45 2.495490 3 Cl s
78 -2.498494 4 H s 88 -2.498545 5 H s
29 2.385612 1 C dzz 8 -2.104526 1 C py
12 -2.063959 1 C py 24 2.039369 1 C dxx
Vector 75 Occ=0.000000D+00 E= 3.338144D+00
MO Center= 4.9D-01, -1.0D+00, -1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.503833 1 C dxy 19 -1.212676 1 C dxy
29 -0.859629 1 C dzz 31 -0.857358 2 H s
11 0.796560 1 C px 27 0.644541 1 C dyy
78 0.594224 4 H s 26 0.580130 1 C dxz
21 -0.559834 1 C dyy 23 0.561257 1 C dzz
Vector 76 Occ=0.000000D+00 E= 3.338145D+00
MO Center= 4.2D-01, -1.0D+00, -1.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.053907 1 C dxz 20 -1.456111 1 C dxz
13 -0.872611 1 C pz 88 -0.837941 5 H s
75 -0.769887 3 Cl dyz 22 0.750264 1 C dyz
78 0.646717 4 H s 28 -0.638768 1 C dyz
25 -0.623734 1 C dxy 19 0.487292 1 C dxy
Vector 77 Occ=0.000000D+00 E= 3.484388D+00
MO Center= 3.2D-01, -7.4D-01, -1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.563404 1 C s 56 -1.433020 3 Cl py
74 1.320999 3 Cl dyy 8 -1.159475 1 C py
44 -1.151455 3 Cl s 53 0.913070 3 Cl py
72 -0.898929 3 Cl dxy 19 0.782044 1 C dxy
32 -0.735942 2 H s 79 -0.735927 4 H s
Vector 78 Occ=0.000000D+00 E= 3.555358D+00
MO Center= 5.2D-01, -1.1D+00, -2.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.483271 2 H s 88 -3.164586 5 H s
7 -3.052775 1 C px 11 -2.095515 1 C px
37 -1.766011 2 H px 9 -1.582126 1 C pz
96 -1.468911 5 H pz 24 -1.295067 1 C dxx
3 1.197739 1 C px 8 -1.120503 1 C py
Vector 79 Occ=0.000000D+00 E= 3.555359D+00
MO Center= 4.4D-01, -1.1D+00, -1.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.838143 4 H s 9 -3.220593 1 C pz
13 -2.210706 1 C pz 88 -2.195086 5 H s
28 2.030132 1 C dyz 31 -1.643054 2 H s
86 -1.429561 4 H pz 7 1.298394 1 C px
5 1.263581 1 C pz 85 1.234106 4 H py
Vector 80 Occ=0.000000D+00 E= 3.790772D+00
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.728145 2 H pz 81 -0.595633 4 H px
91 0.569643 5 H px 39 -0.533383 2 H pz
84 0.436313 4 H px 94 -0.417275 5 H px
83 -0.374085 4 H pz 93 -0.354062 5 H pz
92 0.298034 5 H py 86 0.274031 4 H pz
Vector 81 Occ=0.000000D+00 E= 3.931134D+00
MO Center= 7.9D-01, -1.2D+00, -4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.803263 2 H py 38 -0.704138 2 H py
25 0.553240 1 C dxy 91 0.551642 5 H px
92 -0.520648 5 H py 19 -0.515851 1 C dxy
7 -0.509039 1 C px 94 -0.504365 5 H px
11 0.452895 1 C px 95 0.385230 5 H py
Vector 82 Occ=0.000000D+00 E= 3.931135D+00
MO Center= 3.7D-01, -1.4D+00, 5.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.725809 4 H py 28 0.645751 1 C dyz
92 -0.587173 5 H py 9 -0.538443 1 C pz
13 0.479053 1 C pz 85 -0.479841 4 H py
20 0.468517 1 C dxz 86 -0.464048 4 H pz
95 0.426106 5 H py 84 0.420086 4 H px
Vector 83 Occ=0.000000D+00 E= 4.085924D+00
MO Center= 8.8D-01, -1.1D+00, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.102791 1 C dxz 36 0.910242 2 H pz
39 -0.876306 2 H pz 13 0.841685 1 C pz
20 -0.834787 1 C dxz 81 0.517036 4 H px
9 -0.474268 1 C pz 91 -0.460224 5 H px
84 -0.455094 4 H px 22 0.389737 1 C dyz
Vector 84 Occ=0.000000D+00 E= 4.085926D+00
MO Center= 2.4D-01, -1.4D+00, -2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.775961 1 C px 25 -0.772955 1 C dxy
19 0.700610 1 C dxy 94 -0.572951 5 H px
84 -0.562358 4 H px 91 0.564815 5 H px
81 0.555694 4 H px 83 0.468137 4 H pz
29 0.463896 1 C dzz 95 -0.441242 5 H py
Vector 85 Occ=0.000000D+00 E= 4.091491D+00
MO Center= 5.6D-01, -1.3D+00, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.256080 1 C py 44 1.049108 3 Cl s
35 0.741194 2 H py 38 -0.678532 2 H py
95 -0.607073 5 H py 92 0.602138 5 H py
85 -0.576911 4 H py 11 -0.550123 1 C px
14 -0.550561 1 C s 82 0.543483 4 H py
Vector 86 Occ=0.000000D+00 E= 4.436755D+00
MO Center= 4.7D-01, -1.1D+00, -1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.349035 3 Cl s 14 4.283380 1 C s
61 -2.585115 3 Cl s 44 2.084865 3 Cl s
74 -1.825827 3 Cl dyy 71 -1.608277 3 Cl dxx
6 1.586414 1 C s 76 -1.561673 3 Cl dzz
29 1.322853 1 C dzz 43 -1.255537 3 Cl s
Vector 87 Occ=0.000000D+00 E= 4.569216D+00
MO Center= -1.6D-01, 3.7D-01, 5.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.485789 3 Cl s 44 6.483904 3 Cl s
76 -4.037921 3 Cl dzz 71 -4.011315 3 Cl dxx
74 -3.887114 3 Cl dyy 43 -3.520499 3 Cl s
68 -3.067021 3 Cl dyy 65 -3.033699 3 Cl dxx
70 -3.026562 3 Cl dzz 61 -2.739124 3 Cl s
Vector 88 Occ=0.000000D+00 E= 5.040292D+00
MO Center= 8.1D-01, -1.1D+00, -2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.297637 1 C px 34 1.042029 2 H px
31 -1.000402 2 H s 18 0.857554 1 C dxx
23 -0.666250 1 C dzz 88 0.651202 5 H s
93 0.572652 5 H pz 32 0.556476 2 H s
8 0.532078 1 C py 89 -0.362232 5 H s
Vector 89 Occ=0.000000D+00 E= 5.040295D+00
MO Center= 2.7D-01, -1.4D+00, -6.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.391179 1 C pz 22 -1.299382 1 C dyz
78 -0.953556 4 H s 20 -0.830021 1 C dxz
83 0.777642 4 H pz 88 0.779203 5 H s
93 0.717375 5 H pz 82 -0.564042 4 H py
79 0.530417 4 H s 89 -0.433434 5 H s
Vector 90 Occ=0.000000D+00 E= 8.773676D+00
MO Center= 4.6D-01, -1.0D+00, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.407205 1 C s 6 6.537608 1 C s
18 -3.201722 1 C dxx 21 -3.200616 1 C dyy
23 -3.201959 1 C dzz 27 -2.591076 1 C dyy
24 -2.566630 1 C dxx 29 -2.561393 1 C dzz
2 -1.826725 1 C s 45 -0.879667 3 Cl s
Vector 91 Occ=0.000000D+00 E= 1.438340D+01
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.903360 3 Cl s 45 4.827807 3 Cl s
42 -3.143106 3 Cl s 65 -2.591944 3 Cl dxx
68 -2.597344 3 Cl dyy 70 -2.590787 3 Cl dzz
71 -1.955533 3 Cl dxx 76 -1.960418 3 Cl dzz
74 -1.932728 3 Cl dyy 61 -1.430239 3 Cl s
Vector 92 Occ=0.000000D+00 E= 2.599456D+01
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.383799 3 Cl pz 48 3.354462 3 Cl pz
54 -2.396857 3 Cl pz 57 1.280679 3 Cl pz
49 0.649334 3 Cl px 46 0.643705 3 Cl px
60 -0.583584 3 Cl pz 52 -0.459945 3 Cl px
64 0.287411 3 Cl pz 90 0.259427 5 H s
Vector 93 Occ=0.000000D+00 E= 2.599456D+01
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.097659 3 Cl px 46 3.070803 3 Cl px
52 -2.194174 3 Cl px 50 1.427985 3 Cl py
47 1.415604 3 Cl py 55 1.172383 3 Cl px
53 -1.011489 3 Cl py 56 0.540455 3 Cl py
58 -0.534235 3 Cl px 51 -0.518831 3 Cl pz
Vector 94 Occ=0.000000D+00 E= 2.703855D+01
MO Center= -2.5D-01, 5.6D-01, 7.7D-02, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.227452 3 Cl py 50 3.223565 3 Cl py
53 -2.491131 3 Cl py 56 1.767838 3 Cl py
46 -1.413762 3 Cl px 49 -1.412059 3 Cl px
52 1.091222 3 Cl px 55 -0.774389 3 Cl px
12 0.607002 1 C py 27 0.588656 1 C dyy
Vector 95 Occ=0.000000D+00 E= 3.481893D+01
MO Center= 4.6D-01, -1.1D+00, -1.4D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.650290 1 C s 6 5.559967 1 C s
2 -4.463787 1 C s 27 -2.881477 1 C dyy
24 -2.736890 1 C dxx 21 -2.718308 1 C dyy
18 -2.693774 1 C dxx 29 -2.705916 1 C dzz
23 -2.688518 1 C dzz 1 2.529855 1 C s
Vector 96 Occ=0.000000D+00 E= 2.213706D+02
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.978767 3 Cl s 42 -1.764632 3 Cl s
40 -1.555228 3 Cl s 44 1.100184 3 Cl s
45 1.089300 3 Cl s 43 0.784645 3 Cl s
65 -0.615022 3 Cl dxx 68 -0.616023 3 Cl dyy
70 -0.614808 3 Cl dzz 71 -0.436793 3 Cl dxx
center of mass
--------------
x = -0.06801914 y = 0.15527739 z = 0.02127006
moments of inertia (a.u.)
------------------
116.451641982263 45.134965979782 6.183325656872
45.134965979782 33.185083065860 -14.115767653106
6.183325656872 -14.115767653106 134.288942442490
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.311590 0.059377 0.059377 0.192836
1 0 1 0 -0.711323 -0.135520 -0.135520 -0.440282
1 0 0 1 -0.097449 -0.018534 -0.018534 -0.060381
2 2 0 0 -14.619132 -15.798395 -15.798395 16.977658
2 1 1 0 -0.511393 12.622149 12.622149 -25.755691
2 1 0 1 -0.070063 1.729189 1.729189 -3.528440
2 0 2 0 -13.675703 -39.084180 -39.084180 64.492657
2 0 1 1 0.159936 -3.947526 -3.947526 8.054988
2 0 0 2 -14.821242 -10.810132 -10.810132 6.799021
Line search:
step= 1.00 grad=-3.5D-04 hess= 1.5D-04 energy= -499.934134 mode=downhill
new step= 1.16 predicted energy= -499.934138
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.45424333 -1.03698263 -0.14206341
2 H 1.0000 1.53352277 -0.93227306 -0.16788083
3 Cl 17.0000 -0.25725542 0.58728148 0.08045367
4 H 1.0000 0.14788951 -1.65722217 0.69335302
5 H 1.0000 0.08467004 -1.44226831 -1.07781499
Atomic Mass
-----------
C 12.000000
H 1.007825
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 51.3004122875
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2233658979 -0.5099883060 -0.0699403678
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 96
number of shells: 44
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
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.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
H 0.35 45 11.0 434
Cl 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 272
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 *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 52.3
Time prior to 1st pass: 52.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255338
Stack Space remaining (MW): 62.26 62258524
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -499.9341362067 -5.51D+02 3.80D-05 9.38D-06 55.5
d= 0,ls=0.0,diis 2 -499.9341370770 -8.70D-07 1.95D-05 2.81D-06 58.8
d= 0,ls=0.0,diis 3 -499.9341367886 2.88D-07 1.17D-05 5.09D-06 62.1
d= 0,ls=0.0,diis 4 -499.9341374313 -6.43D-07 5.49D-07 4.53D-09 65.4
Total DFT energy = -499.934137431254
One electron energy = -790.217436005676
Coulomb energy = 273.551305078156
Exchange-Corr. energy = -34.568418791251
Nuclear repulsion energy = 51.300412287516
Numeric. integr. density = 25.999997905306
Total iterative time = 13.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017204D+02
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.653837 3 Cl s 40 0.411802 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028096D+01
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565114 1 C s 2 0.455471 1 C s
10 0.050827 1 C s 6 0.026517 1 C s
Vector 3 Occ=2.000000D+00 E=-9.529397D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.609951 3 Cl s 42 0.503317 3 Cl s
41 -0.328087 3 Cl s 40 -0.121797 3 Cl s
Vector 4 Occ=2.000000D+00 E=-7.266355D+00
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.118691 3 Cl py 46 -0.490037 3 Cl px
50 0.300375 3 Cl py 48 0.153256 3 Cl pz
49 -0.131578 3 Cl px 53 0.049364 3 Cl py
51 0.041150 3 Cl pz
Vector 5 Occ=2.000000D+00 E=-7.256509D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.031814 3 Cl px 47 0.511726 3 Cl py
48 -0.436108 3 Cl pz 49 0.276971 3 Cl px
50 0.137363 3 Cl py 51 -0.117065 3 Cl pz
52 0.044460 3 Cl px
Vector 6 Occ=2.000000D+00 E=-7.256509D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.141487 3 Cl pz 46 0.460069 3 Cl px
51 0.306410 3 Cl pz 49 0.123497 3 Cl px
54 0.049186 3 Cl pz 47 0.045152 3 Cl py
Vector 7 Occ=2.000000D+00 E=-8.773533D-01
MO Center= -1.8D-02, 4.1D-02, 5.7D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.599332 3 Cl s 43 -0.333448 3 Cl s
6 0.248842 1 C s 45 0.217109 3 Cl s
42 -0.181075 3 Cl s 2 -0.091469 1 C s
41 0.089037 3 Cl s 56 -0.078645 3 Cl py
74 0.078630 3 Cl dyy 61 0.065003 3 Cl s
Vector 8 Occ=2.000000D+00 E=-7.000465D-01
MO Center= 2.9D-01, -6.6D-01, -9.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.406284 1 C s 44 -0.401863 3 Cl s
43 0.223020 3 Cl s 45 -0.194643 3 Cl s
2 -0.138048 1 C s 42 0.121393 3 Cl s
10 0.119692 1 C s 31 0.100136 2 H s
78 0.100136 4 H s 88 0.100136 5 H s
Vector 9 Occ=2.000000D+00 E=-4.674417D-01
MO Center= 5.2D-01, -9.6D-01, 3.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.221786 1 C px 31 0.199643 2 H s
78 -0.200225 4 H s 3 0.153429 1 C px
9 -0.138696 1 C pz 30 0.133295 2 H s
55 0.133694 3 Cl px 77 -0.133684 4 H s
11 0.131629 1 C px 8 0.116152 1 C py
Vector 10 Occ=2.000000D+00 E=-4.674413D-01
MO Center= 3.3D-01, -9.9D-01, -3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.247811 1 C pz 88 -0.230863 5 H s
5 0.171433 1 C pz 87 -0.154140 5 H s
57 0.149383 3 Cl pz 13 0.147075 1 C pz
7 0.140516 1 C px 31 0.115936 2 H s
78 0.114928 4 H s 3 0.097207 1 C px
Vector 11 Occ=2.000000D+00 E=-4.291938D-01
MO Center= -2.3D-03, 5.1D-03, 7.0D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.394967 3 Cl py 47 -0.249479 3 Cl py
8 -0.231923 1 C py 45 0.186494 3 Cl s
53 0.180152 3 Cl py 55 -0.173014 3 Cl px
59 0.169764 3 Cl py 12 -0.145777 1 C py
4 -0.142151 1 C py 44 0.111786 3 Cl s
Vector 12 Occ=2.000000D+00 E=-3.115367D-01
MO Center= -1.4D-01, 3.6D-01, 8.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.405785 3 Cl px 57 -0.304460 3 Cl pz
58 0.263782 3 Cl px 46 -0.243300 3 Cl px
56 0.219461 3 Cl py 60 -0.197916 3 Cl pz
48 0.182548 3 Cl pz 52 0.180247 3 Cl px
59 0.142662 3 Cl py 54 -0.135239 3 Cl pz
Vector 13 Occ=2.000000D+00 E=-3.115366D-01
MO Center= -1.7D-01, 3.6D-01, 1.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.456167 3 Cl pz 55 0.304032 3 Cl px
60 0.296533 3 Cl pz 48 -0.273508 3 Cl pz
54 0.202626 3 Cl pz 58 0.197637 3 Cl px
46 -0.182291 3 Cl px 52 0.135049 3 Cl px
88 0.122366 5 H s 89 0.094479 5 H s
Vector 14 Occ=0.000000D+00 E=-4.987427D-03
MO Center= 7.5D-01, -1.7D+00, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.479936 1 C s 61 -1.576099 3 Cl s
33 -1.149826 2 H s 80 -1.149831 4 H s
90 -1.149839 5 H s 10 0.603410 1 C s
63 0.516570 3 Cl py 16 0.436452 1 C py
32 -0.323617 2 H s 79 -0.323616 4 H s
Vector 15 Occ=0.000000D+00 E= 1.869711D-02
MO Center= -1.5D-01, 3.4D-01, 4.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.234145 3 Cl s 16 -1.449166 1 C py
63 -1.081663 3 Cl py 33 -0.700765 2 H s
80 -0.700774 4 H s 90 -0.700808 5 H s
15 0.634784 1 C px 14 -0.534090 1 C s
62 0.473820 3 Cl px 44 0.289220 3 Cl s
Vector 16 Occ=0.000000D+00 E= 3.942139D-02
MO Center= 1.2D+00, -1.1D+00, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.374934 2 H s 90 -3.241493 5 H s
15 -1.033902 1 C px 17 -0.600386 1 C pz
16 -0.370626 1 C py 62 0.184600 3 Cl px
80 -0.133445 4 H s 64 0.107204 3 Cl pz
7 -0.076253 1 C px 58 -0.068410 3 Cl px
Vector 17 Occ=0.000000D+00 E= 3.942148D-02
MO Center= 1.2D-01, -1.8D+00, 6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.820005 4 H s 90 -2.025560 5 H s
33 -1.794435 2 H s 17 -1.087206 1 C pz
15 0.499521 1 C px 16 0.367749 1 C py
64 0.194121 3 Cl pz 62 -0.089183 3 Cl px
9 -0.080184 1 C pz 28 -0.079078 1 C dyz
Vector 18 Occ=0.000000D+00 E= 7.575520D-02
MO Center= 6.4D-01, -1.5D+00, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.978318 1 C s 61 -3.358059 3 Cl s
16 1.883659 1 C py 10 -1.761885 1 C s
33 -0.998505 2 H s 80 -0.998509 4 H s
90 -0.998474 5 H s 15 -0.825120 1 C px
63 0.820355 3 Cl py 12 -0.576329 1 C py
Vector 19 Occ=0.000000D+00 E= 9.510772D-02
MO Center= -5.2D-01, 1.2D+00, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.149871 1 C s 63 1.675921 3 Cl py
59 -0.953929 3 Cl py 33 -0.912133 2 H s
80 -0.912169 4 H s 90 -0.912067 5 H s
62 -0.734147 3 Cl px 16 -0.562901 1 C py
10 -0.551947 1 C s 12 -0.492175 1 C py
Vector 20 Occ=0.000000D+00 E= 1.004632D-01
MO Center= 9.3D-01, -8.8D-01, 4.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.638011 5 H s 17 3.575487 1 C pz
80 -2.754661 4 H s 33 -1.883313 2 H s
15 1.574337 1 C px 89 1.567240 5 H s
79 -0.930827 4 H s 32 -0.636396 2 H s
60 -0.361906 3 Cl pz 13 0.313284 1 C pz
Vector 21 Occ=0.000000D+00 E= 1.004638D-01
MO Center= -4.0D-02, -1.2D+00, -7.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.268166 2 H s 80 -3.765134 4 H s
15 -3.224756 1 C px 16 -1.619490 1 C py
17 1.510383 1 C pz 32 1.442275 2 H s
79 -1.272293 4 H s 90 -0.503077 5 H s
58 0.326391 3 Cl px 11 -0.282557 1 C px
Vector 22 Occ=0.000000D+00 E= 1.091796D-01
MO Center= -2.4D-01, 6.2D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.899322 3 Cl pz 17 -1.614431 1 C pz
62 1.063041 3 Cl px 15 -0.903583 1 C px
60 -0.576021 3 Cl pz 89 -0.575697 5 H s
90 -0.349184 5 H s 58 -0.322397 3 Cl px
79 0.289597 4 H s 32 0.286068 2 H s
Vector 23 Occ=0.000000D+00 E= 1.091805D-01
MO Center= -3.0D-01, 6.1D-01, 2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.700595 3 Cl px 15 -1.445488 1 C px
64 -1.047924 3 Cl pz 17 0.890718 1 C pz
63 0.888542 3 Cl py 16 -0.755191 1 C py
58 -0.515755 3 Cl px 32 0.499551 2 H s
79 -0.497531 4 H s 60 0.317814 3 Cl pz
Vector 24 Occ=0.000000D+00 E= 1.334219D-01
MO Center= 7.3D-01, -1.7D+00, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.285089 1 C s 61 -3.185941 3 Cl s
33 -3.089800 2 H s 80 -3.089784 4 H s
90 -3.089823 5 H s 10 -1.993361 1 C s
63 0.936341 3 Cl py 45 -0.769960 3 Cl s
12 0.588217 1 C py 32 -0.561881 2 H s
Vector 25 Occ=0.000000D+00 E= 1.745206D-01
MO Center= 3.4D-02, -7.7D-02, -1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -15.294295 3 Cl s 14 14.091255 1 C s
63 4.973383 3 Cl py 16 4.925495 1 C py
45 3.936113 3 Cl s 62 -2.178531 3 Cl px
15 -2.157899 1 C px 44 -0.753727 3 Cl s
64 0.681339 3 Cl pz 17 0.674773 1 C pz
Vector 26 Occ=0.000000D+00 E= 1.757606D-01
MO Center= 1.3D+00, -1.1D+00, -6.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.686514 2 H s 90 -3.430946 5 H s
32 -2.168548 2 H s 15 -1.963760 1 C px
89 1.587544 5 H s 11 1.559490 1 C px
80 -1.255580 4 H s 16 -0.779130 1 C py
12 0.618153 1 C py 17 -0.597310 1 C pz
Vector 27 Occ=0.000000D+00 E= 1.757608D-01
MO Center= -3.4D-02, -1.8D+00, 2.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.686623 4 H s 90 -3.430675 5 H s
79 -2.168590 4 H s 17 -2.094918 1 C pz
13 1.663431 1 C pz 89 1.587434 5 H s
33 -1.255934 2 H s 32 0.581147 2 H s
78 -0.513053 4 H s 16 0.482432 1 C py
Vector 28 Occ=0.000000D+00 E= 2.625965D-01
MO Center= 6.0D-01, -1.4D+00, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.375718 1 C s 61 -11.189556 3 Cl s
10 6.524369 1 C s 32 -4.558722 2 H s
79 -4.558768 4 H s 89 -4.558782 5 H s
33 -2.824780 2 H s 80 -2.824788 4 H s
90 -2.824816 5 H s 16 2.622890 1 C py
Vector 29 Occ=0.000000D+00 E= 3.694555D-01
MO Center= 1.9D-01, -2.7D-01, 6.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.563775 2 H s 79 -1.548229 4 H s
15 -0.988357 1 C px 31 -0.646983 2 H s
78 0.640565 4 H s 17 0.601497 1 C pz
16 -0.515350 1 C py 62 0.437812 3 Cl px
72 -0.388979 3 Cl dxy 75 0.371339 3 Cl dyz
Vector 30 Occ=0.000000D+00 E= 3.694556D-01
MO Center= 6.2D-02, -3.0D-01, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.796706 5 H s 17 1.103422 1 C pz
79 -0.911809 4 H s 32 -0.884930 2 H s
88 -0.743371 5 H s 75 0.710045 3 Cl dyz
15 0.610829 1 C px 64 -0.488781 3 Cl pz
78 0.377242 4 H s 31 0.366118 2 H s
Vector 31 Occ=0.000000D+00 E= 4.145932D-01
MO Center= -2.3D-01, 5.3D-01, 7.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.286522 1 C s 61 -5.552270 3 Cl s
63 2.909854 3 Cl py 45 2.504862 3 Cl s
59 -2.013756 3 Cl py 32 -1.599446 2 H s
79 -1.599448 4 H s 89 -1.599439 5 H s
10 1.305438 1 C s 62 -1.274639 3 Cl px
Vector 32 Occ=0.000000D+00 E= 4.502246D-01
MO Center= 5.0D-01, -7.2D-01, 9.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.025374 1 C pz 90 1.716052 5 H s
89 1.472598 5 H s 80 -1.001305 4 H s
15 0.918227 1 C px 79 -0.859292 4 H s
88 -0.815407 5 H s 33 -0.714770 2 H s
13 -0.620736 1 C pz 32 -0.613408 2 H s
Vector 33 Occ=0.000000D+00 E= 4.502252D-01
MO Center= 1.7D-01, -8.1D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.825231 1 C px 33 -1.568889 2 H s
80 1.403443 4 H s 32 -1.346352 2 H s
79 1.204323 4 H s 16 0.920674 1 C py
17 -0.884204 1 C pz 31 0.745473 2 H s
78 -0.666858 4 H s 11 -0.559404 1 C px
Vector 34 Occ=0.000000D+00 E= 4.604232D-01
MO Center= -1.2D-01, 2.7D-01, 3.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.931606 1 C s 14 8.280608 1 C s
61 -6.067840 3 Cl s 6 -3.699286 1 C s
59 2.665493 3 Cl py 12 2.516196 1 C py
29 -2.082238 1 C dzz 24 -2.017269 1 C dxx
32 -1.978364 2 H s 79 -1.978372 4 H s
Vector 35 Occ=0.000000D+00 E= 4.757254D-01
MO Center= -3.3D-01, 4.6D-01, 6.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.975731 3 Cl pz 64 -1.309481 3 Cl pz
57 -0.835779 3 Cl pz 13 -0.828244 1 C pz
73 -0.657143 3 Cl dxz 89 -0.652098 5 H s
79 0.635459 4 H s 26 0.257488 1 C dxz
59 -0.221867 3 Cl py 85 0.188094 4 H py
Vector 36 Occ=0.000000D+00 E= 4.757260D-01
MO Center= -1.1D-01, 5.5D-01, 7.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.823219 3 Cl px 62 -1.208412 3 Cl px
59 0.800476 3 Cl py 55 -0.771271 3 Cl px
11 -0.764345 1 C px 32 0.743360 2 H s
63 -0.530500 3 Cl py 72 0.435812 3 Cl dxy
79 -0.386157 4 H s 89 -0.357302 5 H s
Vector 37 Occ=0.000000D+00 E= 4.975010D-01
MO Center= 2.8D-02, 1.5D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.177745 3 Cl pz 73 0.969946 3 Cl dxz
64 -0.865307 3 Cl pz 88 -0.688062 5 H s
13 -0.668516 1 C pz 58 0.583014 3 Cl px
17 0.550922 1 C pz 57 -0.494116 3 Cl pz
62 -0.428346 3 Cl px 72 -0.394288 3 Cl dxy
Vector 38 Occ=0.000000D+00 E= 4.975020D-01
MO Center= -1.5D-01, 1.1D-01, -1.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.058692 3 Cl px 62 -0.777847 3 Cl px
31 0.616161 2 H s 11 -0.600964 1 C px
78 -0.575615 4 H s 60 -0.567283 3 Cl pz
59 0.541484 3 Cl py 73 -0.503581 3 Cl dxz
72 -0.498704 3 Cl dxy 15 0.495259 1 C px
Vector 39 Occ=0.000000D+00 E= 5.352993D-01
MO Center= 6.9D-01, -1.6D+00, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.545756 1 C s 6 -5.617638 1 C s
27 -3.122267 1 C dyy 32 -2.948546 2 H s
79 -2.948561 4 H s 89 -2.948549 5 H s
24 -2.919529 1 C dxx 29 -2.876100 1 C dzz
61 -1.903420 3 Cl s 45 -1.552074 3 Cl s
Vector 40 Occ=0.000000D+00 E= 5.725775D-01
MO Center= 7.9D-01, -1.1D+00, -3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.427671 1 C px 33 3.213156 2 H s
32 -2.949845 2 H s 90 -2.443096 5 H s
89 2.242227 5 H s 15 -1.471691 1 C px
12 1.342626 1 C py 31 -1.231038 2 H s
13 1.160279 1 C pz 88 0.936015 5 H s
Vector 41 Occ=0.000000D+00 E= 5.725780D-01
MO Center= 2.8D-01, -1.4D+00, 1.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.649737 1 C pz 80 3.265722 4 H s
79 -2.997531 4 H s 90 -2.299920 5 H s
89 2.111373 5 H s 17 -1.567099 1 C pz
28 -1.296812 1 C dyz 78 -1.251183 4 H s
33 -0.965556 2 H s 11 -0.887322 1 C px
Vector 42 Occ=0.000000D+00 E= 5.754557D-01
MO Center= 2.0D-01, -4.5D-01, -6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.910161 3 Cl s 14 -4.253590 1 C s
61 -4.171094 3 Cl s 44 -4.037294 3 Cl s
10 -3.244830 1 C s 74 -2.326405 3 Cl dyy
71 -2.190575 3 Cl dxx 76 -2.161496 3 Cl dzz
32 2.032463 2 H s 79 2.033101 4 H s
Vector 43 Occ=0.000000D+00 E= 6.809956D-01
MO Center= 2.5D-01, -5.6D-01, -7.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.092960 1 C s 61 -7.865614 3 Cl s
45 6.364603 3 Cl s 10 -4.055556 1 C s
6 2.339656 1 C s 32 -2.297119 2 H s
79 -2.297161 4 H s 89 -2.297175 5 H s
16 2.047039 1 C py 44 -2.021486 3 Cl s
Vector 44 Occ=0.000000D+00 E= 7.633125D-01
MO Center= 4.5D-01, -4.4D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.061920 1 C px 58 -0.819414 3 Cl px
38 0.658476 2 H py 31 -0.623867 2 H s
72 0.598197 3 Cl dxy 12 0.517566 1 C py
78 0.497942 4 H s 15 -0.442497 1 C px
71 -0.441839 3 Cl dxx 33 0.423275 2 H s
Vector 45 Occ=0.000000D+00 E= 7.633141D-01
MO Center= 1.6D-03, -5.8D-01, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.171158 1 C pz 75 0.985774 3 Cl dyz
60 -0.903710 3 Cl pz 88 0.647662 5 H s
95 -0.495429 5 H py 17 -0.488019 1 C pz
90 -0.439411 5 H s 64 0.436189 3 Cl pz
78 -0.432883 4 H s 94 0.432128 5 H px
Vector 46 Occ=0.000000D+00 E= 8.436562D-01
MO Center= -5.3D-02, 1.2D-01, 1.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.306815 3 Cl s 14 8.208550 1 C s
61 -5.595011 3 Cl s 10 -4.073019 1 C s
44 -3.510601 3 Cl s 76 -2.280414 3 Cl dzz
63 2.262816 3 Cl py 59 -2.129746 3 Cl py
71 -2.112752 3 Cl dxx 74 -1.330068 3 Cl dyy
Vector 47 Occ=0.000000D+00 E= 8.488642D-01
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.747200 2 H pz 84 -0.611220 4 H px
94 0.584550 5 H px 86 -0.383870 4 H pz
96 -0.363325 5 H pz 95 0.305829 5 H py
85 -0.215147 4 H py 38 -0.090683 2 H py
36 -0.033133 2 H pz 81 0.027103 4 H px
Vector 48 Occ=0.000000D+00 E= 1.061075D+00
MO Center= 4.7D-01, -1.0D+00, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.623092 2 H s 11 -1.853809 1 C px
24 -1.834270 1 C dxx 78 -1.520874 4 H s
29 1.263069 1 C dzz 88 -1.102221 5 H s
15 0.960957 1 C px 12 -0.833070 1 C py
33 -0.768382 2 H s 32 -0.699666 2 H s
Vector 49 Occ=0.000000D+00 E= 1.061076D+00
MO Center= 4.3D-01, -1.0D+00, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.792520 1 C dyz 88 -2.392461 5 H s
78 2.150800 4 H s 13 -2.016350 1 C pz
26 1.618703 1 C dxz 17 1.045244 1 C pz
90 0.700782 5 H s 89 0.638194 5 H s
80 -0.630011 4 H s 79 -0.573716 4 H s
Vector 50 Occ=0.000000D+00 E= 1.098851D+00
MO Center= 4.9D-01, -9.9D-01, 4.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.503684 1 C pz 11 1.682869 1 C px
39 -0.952233 2 H pz 88 0.930774 5 H s
90 -0.884065 5 H s 89 0.800044 5 H s
75 0.728873 3 Cl dyz 86 -0.651771 4 H pz
28 0.645347 1 C dyz 84 -0.646568 4 H px
Vector 51 Occ=0.000000D+00 E= 1.098851D+00
MO Center= 3.8D-01, -1.0D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.226295 1 C px 13 -1.686396 1 C pz
12 1.206247 1 C py 78 0.845649 4 H s
94 -0.821509 5 H px 80 -0.803277 4 H s
31 -0.766254 2 H s 84 -0.738054 4 H px
33 0.727905 2 H s 79 0.727002 4 H s
Vector 52 Occ=0.000000D+00 E= 1.131691D+00
MO Center= 5.4D-01, -1.2D+00, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.137506 1 C s 25 -1.616659 1 C dxy
29 -1.331075 1 C dzz 45 -1.281906 3 Cl s
38 1.032673 2 H py 6 -1.014019 1 C s
24 -1.011657 1 C dxx 14 0.939193 1 C s
95 0.927621 5 H py 85 0.883324 4 H py
Vector 53 Occ=0.000000D+00 E= 1.212006D+00
MO Center= 4.0D-01, -9.1D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.782059 1 C s 45 -6.494804 3 Cl s
12 4.002689 1 C py 6 -2.873261 1 C s
14 2.754175 1 C s 29 -2.573766 1 C dzz
24 -2.208457 1 C dxx 59 1.943979 3 Cl py
25 -1.848655 1 C dxy 11 -1.753357 1 C px
Vector 54 Occ=0.000000D+00 E= 1.339051D+00
MO Center= 4.4D-01, -1.1D+00, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.492801 1 C dxz 25 2.081610 1 C dxy
29 -1.489303 1 C dzz 94 1.172607 5 H px
85 1.067032 4 H py 27 1.001366 1 C dyy
39 -0.951166 2 H pz 96 -0.716700 5 H pz
38 -0.697089 2 H py 78 0.671474 4 H s
Vector 55 Occ=0.000000D+00 E= 1.339052D+00
MO Center= 4.9D-01, -1.1D+00, -7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.167057 1 C dxz 25 -2.118257 1 C dxy
84 -1.259850 4 H px 39 -1.107935 2 H pz
28 -1.062153 1 C dyz 95 -1.032704 5 H py
29 0.743410 1 C dzz 88 -0.735473 5 H s
38 0.711176 2 H py 86 -0.623905 4 H pz
Vector 56 Occ=0.000000D+00 E= 1.428409D+00
MO Center= 8.4D-01, -1.1D+00, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.021081 2 H s 11 -3.515453 1 C px
37 -2.535295 2 H px 32 2.473405 2 H s
88 -2.389304 5 H s 7 -2.070584 1 C px
24 -1.884034 1 C dxx 33 -1.758823 2 H s
78 -1.631725 4 H s 12 -1.475190 1 C py
Vector 57 Occ=0.000000D+00 E= 1.428410D+00
MO Center= 2.4D-01, -1.4D+00, -1.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.782297 1 C pz 78 -3.701062 4 H s
88 3.263652 5 H s 28 -2.977707 1 C dyz
79 -2.276536 4 H s 9 2.227763 1 C pz
89 2.007510 5 H s 86 1.786063 4 H pz
96 1.730729 5 H pz 80 1.618845 4 H s
Vector 58 Occ=0.000000D+00 E= 1.460473D+00
MO Center= 3.7D-01, -8.4D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.321705 1 C s 6 -8.053687 1 C s
29 -6.156564 1 C dzz 24 -6.065805 1 C dxx
27 -5.642132 1 C dyy 14 -3.683413 1 C s
31 2.715277 2 H s 78 2.715282 4 H s
88 2.715312 5 H s 37 -1.509519 2 H px
Vector 59 Occ=0.000000D+00 E= 1.539650D+00
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.234324 1 C s 14 5.318659 1 C s
32 -2.574632 2 H s 79 -2.574669 4 H s
89 -2.574668 5 H s 6 2.544911 1 C s
31 -2.186002 2 H s 78 -2.186059 4 H s
88 -2.186044 5 H s 61 -2.062637 3 Cl s
Vector 60 Occ=0.000000D+00 E= 1.794450D+00
MO Center= -2.3D-01, 5.2D-01, 7.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 15.565283 3 Cl s 61 -6.216862 3 Cl s
14 6.079805 1 C s 74 -4.983591 3 Cl dyy
71 -4.873947 3 Cl dxx 76 -4.850459 3 Cl dzz
10 -4.056271 1 C s 6 3.283932 1 C s
29 2.005259 1 C dzz 24 1.934689 1 C dxx
Vector 61 Occ=0.000000D+00 E= 2.326407D+00
MO Center= -2.8D-01, 5.5D-01, 6.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.103537 3 Cl pz 54 -1.904070 3 Cl pz
60 -1.194418 3 Cl pz 48 0.741742 3 Cl pz
90 0.566125 5 H s 64 0.554849 3 Cl pz
55 0.459457 3 Cl px 80 -0.449697 4 H s
26 0.432641 1 C dxz 28 -0.423058 1 C dyz
Vector 62 Occ=0.000000D+00 E= 2.326409D+00
MO Center= -2.1D-01, 5.7D-01, 9.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.922619 3 Cl px 52 -1.740308 3 Cl px
58 -1.091693 3 Cl px 56 0.894652 3 Cl py
53 -0.809817 3 Cl py 46 0.677947 3 Cl px
33 -0.586474 2 H s 59 -0.507996 3 Cl py
62 0.507134 3 Cl px 25 -0.460674 1 C dxy
Vector 63 Occ=0.000000D+00 E= 2.393163D+00
MO Center= -1.2D-01, 3.4D-01, 5.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.517554 3 Cl dxz 88 -1.106848 5 H s
73 -0.949804 3 Cl dxz 78 0.900032 4 H s
69 0.763161 3 Cl dyz 17 0.588620 1 C pz
13 -0.525826 1 C pz 75 -0.520218 3 Cl dyz
89 0.424882 5 H s 87 0.396918 5 H s
Vector 64 Occ=0.000000D+00 E= 2.393164D+00
MO Center= -1.7D-01, 3.2D-01, 3.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.158659 2 H s 70 0.837345 3 Cl dzz
65 -0.780619 3 Cl dxx 78 -0.758456 4 H s
15 0.538589 1 C px 76 -0.531319 3 Cl dzz
66 -0.515040 3 Cl dxy 71 0.510300 3 Cl dxx
11 -0.481128 1 C px 32 -0.444766 2 H s
Vector 65 Occ=0.000000D+00 E= 2.417189D+00
MO Center= -1.3D-01, 3.0D-01, 4.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.660650 1 C s 14 -2.461701 1 C s
56 -1.854173 3 Cl py 45 -1.828448 3 Cl s
53 1.516232 3 Cl py 59 1.152606 3 Cl py
6 -0.885069 1 C s 27 -0.861015 1 C dyy
55 0.812208 3 Cl px 76 0.756062 3 Cl dzz
Vector 66 Occ=0.000000D+00 E= 2.533501D+00
MO Center= -1.9D-01, 4.6D-01, 6.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.260642 3 Cl dxy 72 -1.073666 3 Cl dxy
68 0.710553 3 Cl dyy 65 -0.643967 3 Cl dxx
74 -0.605523 3 Cl dyy 71 0.550027 3 Cl dxx
11 -0.457652 1 C px 31 -0.444921 2 H s
25 -0.397348 1 C dxy 7 0.360821 1 C px
Vector 67 Occ=0.000000D+00 E= 2.533502D+00
MO Center= -2.1D-01, 4.6D-01, 6.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.640448 3 Cl dyz 75 -1.399333 3 Cl dyz
67 -0.766936 3 Cl dxz 28 -0.649698 1 C dyz
73 0.651377 3 Cl dxz 13 -0.499328 1 C pz
88 0.417489 5 H s 9 0.393593 1 C pz
78 -0.352922 4 H s 66 0.342834 3 Cl dxy
Vector 68 Occ=0.000000D+00 E= 2.597452D+00
MO Center= 1.7D-01, -1.0D+00, -2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.644993 5 H s 78 -2.242954 4 H s
13 1.723670 1 C pz 87 -1.107085 5 H s
17 -0.937345 1 C pz 77 0.938807 4 H s
9 0.761980 1 C pz 96 0.744053 5 H pz
90 -0.732352 5 H s 67 0.720161 3 Cl dxz
Vector 69 Occ=0.000000D+00 E= 2.597453D+00
MO Center= 6.6D-01, -8.6D-01, -5.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.822027 2 H s 78 -1.759216 4 H s
11 -1.580301 1 C px 30 -1.181186 2 H s
88 -1.062871 5 H s 37 -0.987966 2 H px
15 0.859378 1 C px 33 -0.781402 2 H s
77 0.736332 4 H s 12 -0.722053 1 C py
Vector 70 Occ=0.000000D+00 E= 2.703918D+00
MO Center= -5.4D-02, 1.2D-01, 1.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.618157 3 Cl s 10 -2.464503 1 C s
14 -2.469381 1 C s 76 -1.435635 3 Cl dzz
12 -1.360456 1 C py 71 -1.202523 3 Cl dxx
44 -1.174504 3 Cl s 72 -1.179718 3 Cl dxy
66 1.081397 3 Cl dxy 31 -1.059449 2 H s
Vector 71 Occ=0.000000D+00 E= 3.005485D+00
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.253398 1 C s 31 -4.006105 2 H s
78 -4.006069 4 H s 88 -4.006065 5 H s
14 -3.427779 1 C s 45 -3.240911 3 Cl s
27 2.500429 1 C dyy 24 2.217879 1 C dxx
29 2.157330 1 C dzz 61 1.867987 3 Cl s
Vector 72 Occ=0.000000D+00 E= 3.155838D+00
MO Center= 5.4D-01, -1.1D+00, -2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -2.358896 5 H s 31 2.248019 2 H s
11 -1.310647 1 C px 24 -0.990023 1 C dxx
28 0.910405 1 C dyz 13 -0.900220 1 C pz
7 -0.886908 1 C px 29 0.785294 1 C dzz
26 0.657503 1 C dxz 18 0.617847 1 C dxx
Vector 73 Occ=0.000000D+00 E= 3.155839D+00
MO Center= 4.4D-01, -1.2D+00, -2.4D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.659829 4 H s 28 1.650655 1 C dyz
31 -1.425924 2 H s 13 -1.370638 1 C pz
88 -1.233871 5 H s 22 -1.066488 1 C dyz
9 -0.927519 1 C pz 11 0.762050 1 C px
26 0.692218 1 C dxz 24 0.667266 1 C dxx
Vector 74 Occ=0.000000D+00 E= 3.311752D+00
MO Center= 4.6D-01, -1.1D+00, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.494767 1 C s 10 -3.156875 1 C s
31 -2.509861 2 H s 78 -2.509978 4 H s
88 -2.510054 5 H s 45 2.494082 3 Cl s
29 2.392888 1 C dzz 8 -2.107046 1 C py
12 -2.063123 1 C py 24 2.046258 1 C dxx
Vector 75 Occ=0.000000D+00 E= 3.338124D+00
MO Center= 4.8D-01, -1.0D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.431530 1 C dxy 19 -1.152358 1 C dxy
29 -0.854039 1 C dzz 31 -0.838233 2 H s
26 0.799177 1 C dxz 11 0.775560 1 C px
78 0.665091 4 H s 27 0.634316 1 C dyy
20 -0.599410 1 C dxz 23 0.561755 1 C dzz
Vector 76 Occ=0.000000D+00 E= 3.338126D+00
MO Center= 4.2D-01, -1.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.986894 1 C dxz 20 -1.401620 1 C dxz
88 -0.867746 5 H s 13 -0.855016 1 C pz
25 -0.783240 1 C dxy 22 0.748287 1 C dyz
75 -0.751395 3 Cl dyz 28 -0.652235 1 C dyz
19 0.614068 1 C dxy 78 0.583781 4 H s
Vector 77 Occ=0.000000D+00 E= 3.485040D+00
MO Center= 3.2D-01, -7.4D-01, -1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.566705 1 C s 56 -1.446313 3 Cl py
74 1.332619 3 Cl dyy 8 -1.163560 1 C py
44 -1.162729 3 Cl s 53 0.916983 3 Cl py
72 -0.903279 3 Cl dxy 19 0.781078 1 C dxy
32 -0.737627 2 H s 79 -0.737609 4 H s
Vector 78 Occ=0.000000D+00 E= 3.556969D+00
MO Center= 5.2D-01, -1.1D+00, -1.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.609823 2 H s 7 -3.153234 1 C px
88 -2.965614 5 H s 11 -2.163823 1 C px
37 -1.831868 2 H px 96 -1.395110 5 H pz
24 -1.343460 1 C dxx 9 -1.302563 1 C pz
3 1.236367 1 C px 8 -1.202809 1 C py
Vector 79 Occ=0.000000D+00 E= 3.556971D+00
MO Center= 4.3D-01, -1.1D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.796333 4 H s 9 -3.344663 1 C pz
88 -2.456099 5 H s 13 -2.295182 1 C pz
28 2.077366 1 C dyz 86 -1.398954 4 H pz
31 -1.340232 2 H s 5 1.311424 1 C pz
26 1.289245 1 C dxz 85 1.229049 4 H py
Vector 80 Occ=0.000000D+00 E= 3.790427D+00
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.728144 2 H pz 81 -0.595632 4 H px
91 0.569642 5 H px 39 -0.533548 2 H pz
84 0.436448 4 H px 94 -0.417404 5 H px
83 -0.374085 4 H pz 93 -0.354062 5 H pz
92 0.298034 5 H py 86 0.274116 4 H pz
Vector 81 Occ=0.000000D+00 E= 3.931533D+00
MO Center= 7.4D-01, -1.2D+00, -4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.766622 2 H py 38 -0.673106 2 H py
92 -0.567341 5 H py 91 0.553829 5 H px
25 0.535477 1 C dxy 94 -0.513997 5 H px
19 -0.501093 1 C dxy 7 -0.495412 1 C px
11 0.436155 1 C px 95 0.418187 5 H py
Vector 82 Occ=0.000000D+00 E= 3.931534D+00
MO Center= 4.1D-01, -1.4D+00, 8.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.721775 4 H py 28 0.618147 1 C dyz
92 -0.542190 5 H py 9 -0.521124 1 C pz
85 -0.475440 4 H py 13 0.458793 1 C pz
86 -0.456637 4 H pz 20 0.453734 1 C dxz
35 -0.455395 2 H py 81 -0.439426 4 H px
Vector 83 Occ=0.000000D+00 E= 4.087306D+00
MO Center= 8.7D-01, -1.1D+00, -1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.110806 1 C dxz 36 0.911330 2 H pz
39 -0.878726 2 H pz 13 0.840073 1 C pz
20 -0.840279 1 C dxz 81 0.489405 4 H px
91 -0.489177 5 H px 9 -0.476551 1 C pz
84 -0.427233 4 H px 94 0.417072 5 H px
Vector 84 Occ=0.000000D+00 E= 4.087308D+00
MO Center= 2.5D-01, -1.4D+00, -1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.783516 1 C dxy 11 0.776618 1 C px
19 0.709176 1 C dxy 84 -0.583923 4 H px
81 0.579407 4 H px 94 -0.552051 5 H px
91 0.539281 5 H px 83 0.474712 4 H pz
29 0.463160 1 C dzz 95 -0.445498 5 H py
Vector 85 Occ=0.000000D+00 E= 4.092080D+00
MO Center= 5.6D-01, -1.3D+00, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.249400 1 C py 44 1.035460 3 Cl s
35 0.741112 2 H py 38 -0.677668 2 H py
95 -0.607017 5 H py 92 0.602626 5 H py
85 -0.577192 4 H py 11 -0.547169 1 C px
14 -0.543598 1 C s 82 0.544200 4 H py
Vector 86 Occ=0.000000D+00 E= 4.438544D+00
MO Center= 4.6D-01, -1.1D+00, -1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.454866 3 Cl s 14 4.305171 1 C s
61 -2.616743 3 Cl s 44 2.143816 3 Cl s
74 -1.864443 3 Cl dyy 71 -1.647811 3 Cl dxx
6 1.609821 1 C s 76 -1.601403 3 Cl dzz
29 1.335360 1 C dzz 43 -1.288920 3 Cl s
Vector 87 Occ=0.000000D+00 E= 4.569977D+00
MO Center= -1.6D-01, 3.6D-01, 4.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.449936 3 Cl s 44 6.462688 3 Cl s
76 -4.024065 3 Cl dzz 71 -3.996889 3 Cl dxx
74 -3.870025 3 Cl dyy 43 -3.508629 3 Cl s
68 -3.057390 3 Cl dyy 65 -3.023477 3 Cl dxx
70 -3.016213 3 Cl dzz 61 -2.722523 3 Cl s
Vector 88 Occ=0.000000D+00 E= 5.042840D+00
MO Center= 7.9D-01, -1.1D+00, -3.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.289623 1 C px 34 1.029845 2 H px
31 -0.994251 2 H s 18 0.846190 1 C dxx
88 0.701800 5 H s 23 -0.667271 1 C dzz
93 0.615445 5 H pz 32 0.547857 2 H s
8 0.516866 1 C py 89 -0.386707 5 H s
Vector 89 Occ=0.000000D+00 E= 5.042844D+00
MO Center= 2.8D-01, -1.4D+00, -3.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.377840 1 C pz 22 -1.291373 1 C dyz
78 -0.979217 4 H s 20 -0.814544 1 C dxz
83 0.793155 4 H pz 88 0.742893 5 H s
93 0.682136 5 H pz 82 -0.576013 4 H py
79 0.539572 4 H s 89 -0.409352 5 H s
Vector 90 Occ=0.000000D+00 E= 8.774308D+00
MO Center= 4.6D-01, -1.0D+00, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.413921 1 C s 6 6.538574 1 C s
18 -3.201947 1 C dxx 21 -3.200716 1 C dyy
23 -3.202212 1 C dzz 27 -2.591150 1 C dyy
24 -2.566548 1 C dxx 29 -2.561277 1 C dzz
2 -1.826789 1 C s 45 -0.880922 3 Cl s
Vector 91 Occ=0.000000D+00 E= 1.438358D+01
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.902473 3 Cl s 45 4.832114 3 Cl s
42 -3.143118 3 Cl s 65 -2.592058 3 Cl dxx
68 -2.597497 3 Cl dyy 70 -2.590893 3 Cl dzz
71 -1.956351 3 Cl dxx 76 -1.961263 3 Cl dzz
74 -1.933417 3 Cl dyy 61 -1.434349 3 Cl s
Vector 92 Occ=0.000000D+00 E= 2.599538D+01
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.404415 3 Cl pz 48 3.374926 3 Cl pz
54 -2.411638 3 Cl pz 57 1.288970 3 Cl pz
60 -0.587028 3 Cl pz 49 0.503957 3 Cl px
46 0.499592 3 Cl px 52 -0.356996 3 Cl px
64 0.289144 3 Cl pz 90 0.255972 5 H s
Vector 93 Occ=0.000000D+00 E= 2.599538D+01
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.124676 3 Cl px 46 3.097610 3 Cl px
52 -2.213476 3 Cl px 50 1.418092 3 Cl py
47 1.405808 3 Cl py 55 1.183056 3 Cl px
53 -1.004556 3 Cl py 56 0.536914 3 Cl py
58 -0.538793 3 Cl px 51 -0.360229 3 Cl pz
Vector 94 Occ=0.000000D+00 E= 2.704184D+01
MO Center= -2.5D-01, 5.6D-01, 7.7D-02, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.227851 3 Cl py 50 3.223852 3 Cl py
53 -2.492281 3 Cl py 56 1.771637 3 Cl py
46 -1.413937 3 Cl px 49 -1.412185 3 Cl px
52 1.091725 3 Cl px 55 -0.776053 3 Cl px
12 0.608208 1 C py 27 0.592887 1 C dyy
Vector 95 Occ=0.000000D+00 E= 3.482113D+01
MO Center= 4.6D-01, -1.1D+00, -1.4D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.655502 1 C s 6 5.564484 1 C s
2 -4.463962 1 C s 27 -2.880138 1 C dyy
24 -2.735052 1 C dxx 21 -2.718542 1 C dyy
18 -2.693809 1 C dxx 29 -2.703970 1 C dzz
23 -2.688511 1 C dzz 1 2.529889 1 C s
Vector 96 Occ=0.000000D+00 E= 2.213709D+02
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.978769 3 Cl s 42 -1.764640 3 Cl s
40 -1.555229 3 Cl s 44 1.099970 3 Cl s
45 1.090339 3 Cl s 43 0.784621 3 Cl s
65 -0.615051 3 Cl dxx 68 -0.616059 3 Cl dyy
70 -0.614835 3 Cl dzz 71 -0.436988 3 Cl dxx
center of mass
--------------
x = -0.06672151 y = 0.15231467 z = 0.02086376
moments of inertia (a.u.)
------------------
116.153499189603 45.010784752878 6.166292510322
45.010784752878 33.116091592670 -14.076877599457
6.166292510322 -14.076877599457 133.941750794427
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.310953 0.043794 0.043794 0.223366
1 0 1 0 -0.709872 -0.099942 -0.099942 -0.509988
1 0 0 1 -0.097250 -0.013655 -0.013655 -0.069940
2 2 0 0 -14.616732 -15.778610 -15.778610 16.940488
2 1 1 0 -0.508162 12.586578 12.586578 -25.681317
2 1 0 1 -0.069619 1.724310 1.724310 -3.518240
2 0 2 0 -13.679264 -38.998755 -38.998755 64.318247
2 0 1 1 0.158925 -3.936387 -3.936387 8.031699
2 0 0 2 -14.817568 -10.804397 -10.804397 6.791225
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 96
number of shells: 44
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
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.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
H 0.35 45 11.0 434
Cl 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 272
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 *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.858395 -1.959613 -0.268461 0.001139 -0.002602 -0.000356
2 H 2.897938 -1.761741 -0.317249 -0.000616 0.000403 0.000070
3 Cl -0.486142 1.109801 0.152035 -0.000397 0.000906 0.000124
4 H 0.279471 -3.131696 1.310247 -0.000074 0.000689 -0.000267
5 H 0.160003 -2.725492 -2.036775 -0.000051 0.000605 0.000429
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 9.30 |
----------------------------------------
| WALL | 0.01 | 9.32 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -499.93413743 -2.0D-04 0.00100 0.00049 0.01075 0.03092 77.5
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 1.08465 -0.00058
2 Stretch 1 3 1.78717 0.00100
3 Stretch 1 4 1.08465 -0.00058
4 Stretch 1 5 1.08465 -0.00058
5 Bend 2 1 3 108.14168 -0.00026
6 Bend 2 1 4 110.76776 0.00025
7 Bend 2 1 5 110.76758 0.00025
8 Bend 3 1 4 108.14151 -0.00027
9 Bend 3 1 5 108.14127 -0.00027
10 Bend 4 1 5 110.76743 0.00025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 96
number of shells: 44
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
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.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
H 0.35 45 11.0 434
Cl 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 272
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 *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 77.3
Time prior to 1st pass: 77.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255338
Stack Space remaining (MW): 62.26 62258524
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -499.9341450432 -5.51D+02 3.65D-05 1.35D-05 80.5
d= 0,ls=0.0,diis 2 -499.9341471606 -2.12D-06 5.25D-06 2.37D-07 83.9
d= 0,ls=0.0,diis 3 -499.9341471885 -2.78D-08 1.83D-06 9.23D-08 87.2
Total DFT energy = -499.934147188462
One electron energy = -790.269845441802
Coulomb energy = 273.576843841527
Exchange-Corr. energy = -34.568361961199
Nuclear repulsion energy = 51.327216373013
Numeric. integr. density = 25.999999024642
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017205D+02
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.653837 3 Cl s 40 0.411802 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028093D+01
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565114 1 C s 2 0.455472 1 C s
10 0.050863 1 C s 6 0.026458 1 C s
Vector 3 Occ=2.000000D+00 E=-9.529552D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.609951 3 Cl s 42 0.503316 3 Cl s
41 -0.328086 3 Cl s 40 -0.121797 3 Cl s
Vector 4 Occ=2.000000D+00 E=-7.266510D+00
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.118691 3 Cl py 46 -0.490031 3 Cl px
50 0.300375 3 Cl py 48 0.153258 3 Cl pz
49 -0.131576 3 Cl px 53 0.049366 3 Cl py
51 0.041151 3 Cl pz
Vector 5 Occ=2.000000D+00 E=-7.256661D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.207304 3 Cl pz 51 0.324078 3 Cl pz
46 0.234958 3 Cl px 49 0.063070 3 Cl px
47 -0.062477 3 Cl py 54 0.052024 3 Cl pz
Vector 6 Occ=2.000000D+00 E=-7.256661D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.105035 3 Cl px 47 0.509896 3 Cl py
49 0.296626 3 Cl px 48 -0.188668 3 Cl pz
50 0.136872 3 Cl py 51 -0.050644 3 Cl pz
52 0.047617 3 Cl px
Vector 7 Occ=2.000000D+00 E=-8.777636D-01
MO Center= -1.9D-02, 4.2D-02, 5.8D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.599579 3 Cl s 43 -0.333585 3 Cl s
6 0.248537 1 C s 45 0.217135 3 Cl s
42 -0.181129 3 Cl s 2 -0.091433 1 C s
41 0.089066 3 Cl s 56 -0.078870 3 Cl py
74 0.078664 3 Cl dyy 61 0.065090 3 Cl s
Vector 8 Occ=2.000000D+00 E=-6.998225D-01
MO Center= 2.9D-01, -6.6D-01, -9.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.406217 1 C s 44 -0.401402 3 Cl s
43 0.222741 3 Cl s 45 -0.194447 3 Cl s
2 -0.138024 1 C s 42 0.121238 3 Cl s
10 0.119653 1 C s 31 0.100243 2 H s
78 0.100242 4 H s 88 0.100242 5 H s
Vector 9 Occ=2.000000D+00 E=-4.671379D-01
MO Center= 5.8D-01, -9.2D-01, -3.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.250199 1 C px 31 0.222615 2 H s
3 0.173030 1 C px 78 -0.164095 4 H s
55 0.151859 3 Cl px 11 0.148443 1 C px
30 0.148408 2 H s 8 0.119270 1 C py
77 -0.109396 4 H s 46 -0.093777 3 Cl px
Vector 10 Occ=2.000000D+00 E=-4.671372D-01
MO Center= 2.7D-01, -1.0D+00, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274876 1 C pz 88 -0.223268 5 H s
5 0.190095 1 C pz 57 0.166836 3 Cl pz
13 0.163083 1 C pz 78 0.162313 4 H s
87 -0.148843 5 H s 77 0.108207 4 H s
48 -0.103026 3 Cl pz 7 0.079007 1 C px
Vector 11 Occ=2.000000D+00 E=-4.297090D-01
MO Center= -2.5D-03, 5.6D-03, 7.7D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.394789 3 Cl py 47 -0.249453 3 Cl py
8 -0.231969 1 C py 45 0.186609 3 Cl s
53 0.180145 3 Cl py 55 -0.172932 3 Cl px
59 0.169540 3 Cl py 12 -0.145398 1 C py
4 -0.142226 1 C py 44 0.112261 3 Cl s
Vector 12 Occ=2.000000D+00 E=-3.115457D-01
MO Center= -1.9D-01, 3.4D-01, 3.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.541737 3 Cl pz 60 0.352167 3 Cl pz
48 -0.324798 3 Cl pz 54 0.240635 3 Cl pz
88 0.115480 5 H s 55 0.104384 3 Cl px
9 -0.099022 1 C pz 78 -0.094786 4 H s
89 0.089257 5 H s 51 -0.079625 3 Cl pz
Vector 13 Occ=2.000000D+00 E=-3.115456D-01
MO Center= -1.3D-01, 3.7D-01, 6.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.495905 3 Cl px 58 0.322372 3 Cl px
46 -0.297319 3 Cl px 56 0.228668 3 Cl py
52 0.220276 3 Cl px 59 0.148650 3 Cl py
47 -0.137098 3 Cl py 31 -0.121396 2 H s
53 0.101572 3 Cl py 32 -0.093829 2 H s
Vector 14 Occ=0.000000D+00 E=-4.910184D-03
MO Center= 7.5D-01, -1.7D+00, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.487497 1 C s 61 -1.571180 3 Cl s
33 -1.154531 2 H s 80 -1.154494 4 H s
90 -1.154503 5 H s 10 0.604555 1 C s
63 0.513443 3 Cl py 16 0.427801 1 C py
32 -0.325140 2 H s 79 -0.325138 4 H s
Vector 15 Occ=0.000000D+00 E= 1.895188D-02
MO Center= -1.5D-01, 3.5D-01, 4.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.270124 3 Cl s 16 -1.463583 1 C py
63 -1.095082 3 Cl py 33 -0.691252 2 H s
80 -0.691045 4 H s 90 -0.691057 5 H s
15 0.641193 1 C px 14 -0.598440 1 C s
62 0.479646 3 Cl px 44 0.290173 3 Cl s
Vector 16 Occ=0.000000D+00 E= 3.940554D-02
MO Center= 1.6D+00, -1.0D+00, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.806992 2 H s 90 -2.180980 5 H s
80 -1.626038 4 H s 15 -1.147861 1 C px
16 -0.485894 1 C py 62 0.206945 3 Cl px
17 -0.123880 1 C pz 63 0.087573 3 Cl py
7 -0.084871 1 C px 58 -0.075857 3 Cl px
Vector 17 Occ=0.000000D+00 E= 3.940624D-02
MO Center= -3.2D-01, -1.9D+00, -4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.457139 4 H s 90 -3.136720 5 H s
17 -1.236613 1 C pz 33 -0.320400 2 H s
64 0.222886 3 Cl pz 16 0.192235 1 C py
9 -0.091442 1 C pz 28 -0.087129 1 C dyz
60 -0.081708 3 Cl pz 5 -0.075302 1 C pz
Vector 18 Occ=0.000000D+00 E= 7.583523D-02
MO Center= 6.3D-01, -1.4D+00, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.958635 1 C s 61 -3.349429 3 Cl s
16 1.876573 1 C py 10 -1.770085 1 C s
33 -0.997085 2 H s 80 -0.997111 4 H s
90 -0.997101 5 H s 15 -0.822036 1 C px
63 0.805061 3 Cl py 12 -0.574214 1 C py
Vector 19 Occ=0.000000D+00 E= 9.524438D-02
MO Center= -5.2D-01, 1.2D+00, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.224276 1 C s 63 1.679125 3 Cl py
59 -0.958399 3 Cl py 33 -0.929099 2 H s
80 -0.929169 4 H s 90 -0.929035 5 H s
62 -0.735308 3 Cl px 10 -0.574345 1 C s
16 -0.564279 1 C py 12 -0.497147 1 C py
Vector 20 Occ=0.000000D+00 E= 1.005315D-01
MO Center= -2.4D-01, -1.3D+00, -2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.648867 2 H s 15 -3.560870 1 C px
80 -2.574678 4 H s 90 -2.074176 5 H s
16 -1.584386 1 C py 32 1.569387 2 H s
79 -0.869169 4 H s 89 -0.700197 5 H s
58 0.365008 3 Cl px 11 -0.311656 1 C px
Vector 21 Occ=0.000000D+00 E= 1.005318D-01
MO Center= 1.1D+00, -7.2D-01, -3.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.170508 5 H s 17 3.867068 1 C pz
80 -3.881524 4 H s 89 1.407902 5 H s
79 -1.310357 4 H s 60 -0.396380 3 Cl pz
16 -0.372185 1 C py 15 0.359713 1 C px
13 0.338451 1 C pz 33 -0.288927 2 H s
Vector 22 Occ=0.000000D+00 E= 1.091770D-01
MO Center= -3.3D-01, 5.8D-01, 9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.004436 3 Cl px 15 -1.723607 1 C px
63 0.843939 3 Cl py 16 -0.725847 1 C py
58 -0.604826 3 Cl px 32 0.583510 2 H s
33 0.372029 2 H s 89 -0.341381 5 H s
59 -0.254686 3 Cl py 64 0.247024 3 Cl pz
Vector 23 Occ=0.000000D+00 E= 1.091813D-01
MO Center= -2.1D-01, 6.4D-01, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.157698 3 Cl pz 17 -1.855380 1 C pz
60 -0.651068 3 Cl pz 79 0.533970 4 H s
89 -0.476580 5 H s 63 -0.347866 3 Cl py
80 0.340121 4 H s 90 -0.303665 5 H s
16 0.299155 1 C py 62 -0.119443 3 Cl px
Vector 24 Occ=0.000000D+00 E= 1.334754D-01
MO Center= 7.3D-01, -1.7D+00, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.288097 1 C s 61 -3.208754 3 Cl s
33 -3.085270 2 H s 80 -3.085268 4 H s
90 -3.085266 5 H s 10 -1.977476 1 C s
63 0.937587 3 Cl py 45 -0.770040 3 Cl s
12 0.592240 1 C py 32 -0.562814 2 H s
Vector 25 Occ=0.000000D+00 E= 1.745652D-01
MO Center= 3.3D-02, -7.6D-02, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -15.326944 3 Cl s 14 14.107510 1 C s
63 4.978808 3 Cl py 16 4.932127 1 C py
45 3.941045 3 Cl s 62 -2.180844 3 Cl px
15 -2.161395 1 C px 44 -0.754268 3 Cl s
64 0.682108 3 Cl pz 17 0.675431 1 C pz
Vector 26 Occ=0.000000D+00 E= 1.755912D-01
MO Center= 1.1D+00, -1.1D+00, -8.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.422649 2 H s 90 -3.939039 5 H s
32 -2.040800 2 H s 15 -1.869110 1 C px
89 1.817775 5 H s 11 1.479518 1 C px
17 -0.929202 1 C pz 13 0.734943 1 C pz
16 -0.693881 1 C py 12 0.547443 1 C py
Vector 27 Occ=0.000000D+00 E= 1.755915D-01
MO Center= 1.3D-01, -1.7D+00, 4.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.827638 4 H s 90 -2.832619 5 H s
79 -2.227748 4 H s 33 -1.995003 2 H s
17 -1.975002 1 C pz 13 1.562587 1 C pz
89 1.307106 5 H s 32 0.920615 2 H s
15 0.758008 1 C px 16 0.602811 1 C py
Vector 28 Occ=0.000000D+00 E= 2.627498D-01
MO Center= 6.0D-01, -1.4D+00, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.417380 1 C s 61 -11.216299 3 Cl s
10 6.514565 1 C s 32 -4.560553 2 H s
79 -4.560514 4 H s 89 -4.560509 5 H s
33 -2.828743 2 H s 80 -2.828770 4 H s
90 -2.828782 5 H s 16 2.607470 1 C py
Vector 29 Occ=0.000000D+00 E= 3.694376D-01
MO Center= 9.1D-02, -2.8D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.787470 5 H s 32 -1.099195 2 H s
17 1.005738 1 C pz 15 0.741495 1 C px
88 -0.736651 5 H s 79 -0.688214 4 H s
75 0.650954 3 Cl dyz 31 0.453031 2 H s
64 -0.448086 3 Cl pz 62 -0.330357 3 Cl px
Vector 30 Occ=0.000000D+00 E= 3.694377D-01
MO Center= 1.6D-01, -2.9D-01, 8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.666616 4 H s 32 -1.429311 2 H s
15 0.890775 1 C px 17 -0.748351 1 C pz
78 -0.686857 4 H s 31 0.589074 2 H s
16 0.492714 1 C py 75 -0.467438 3 Cl dyz
62 -0.396872 3 Cl px 72 0.346360 3 Cl dxy
Vector 31 Occ=0.000000D+00 E= 4.143893D-01
MO Center= -2.2D-01, 5.1D-01, 7.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.292430 1 C s 61 -5.573083 3 Cl s
63 2.911128 3 Cl py 45 2.501371 3 Cl s
59 -1.996871 3 Cl py 32 -1.603173 2 H s
79 -1.603172 4 H s 89 -1.603182 5 H s
10 1.383840 1 C s 62 -1.275169 3 Cl px
Vector 32 Occ=0.000000D+00 E= 4.502422D-01
MO Center= 1.4D-01, -8.1D-01, -2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.892130 1 C px 33 -1.617732 2 H s
32 -1.394404 2 H s 80 1.310552 4 H s
79 1.129656 4 H s 16 0.926210 1 C py
31 0.764596 2 H s 17 -0.710672 1 C pz
78 -0.619416 4 H s 11 -0.573269 1 C px
Vector 33 Occ=0.000000D+00 E= 4.502427D-01
MO Center= 5.2D-01, -6.9D-01, 6.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.088377 1 C pz 90 1.690626 5 H s
89 1.457314 5 H s 80 -1.111323 4 H s
79 -0.957898 4 H s 88 -0.799057 5 H s
15 0.761211 1 C px 13 -0.632698 1 C pz
73 -0.586754 3 Cl dxz 75 -0.585121 3 Cl dyz
Vector 34 Occ=0.000000D+00 E= 4.600455D-01
MO Center= -1.2D-01, 2.9D-01, 3.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.928578 1 C s 14 8.198253 1 C s
61 -6.037460 3 Cl s 6 -3.696836 1 C s
59 2.682888 3 Cl py 12 2.519388 1 C py
29 -2.081689 1 C dzz 24 -2.016374 1 C dxx
32 -1.959345 2 H s 79 -1.959420 4 H s
Vector 35 Occ=0.000000D+00 E= 4.756068D-01
MO Center= -1.3D-01, 5.5D-01, 1.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.790502 3 Cl px 62 -1.186322 3 Cl px
55 -0.757189 3 Cl px 11 -0.748368 1 C px
32 0.721593 2 H s 59 0.715152 3 Cl py
89 -0.514632 5 H s 60 0.503457 3 Cl pz
63 -0.473947 3 Cl py 72 0.444363 3 Cl dxy
Vector 36 Occ=0.000000D+00 E= 4.756086D-01
MO Center= -3.1D-01, 4.6D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.911931 3 Cl pz 64 -1.266828 3 Cl pz
57 -0.808555 3 Cl pz 13 -0.799184 1 C pz
79 0.713681 4 H s 73 -0.643390 3 Cl dxz
89 -0.536015 5 H s 59 -0.423248 3 Cl py
58 -0.368523 3 Cl px 63 0.280511 3 Cl py
Vector 37 Occ=0.000000D+00 E= 4.975487D-01
MO Center= -1.9D-01, 6.8D-02, 8.4D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.203844 3 Cl px 62 -0.886582 3 Cl px
31 0.689349 2 H s 11 -0.682906 1 C px
72 -0.615758 3 Cl dxy 15 0.571577 1 C px
59 0.532864 3 Cl py 76 0.515953 3 Cl dzz
55 -0.504703 3 Cl px 63 -0.392474 3 Cl py
Vector 38 Occ=0.000000D+00 E= 4.975499D-01
MO Center= 8.3D-02, 1.9D-01, 3.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.306368 3 Cl pz 73 1.087945 3 Cl dxz
64 -0.962107 3 Cl pz 13 -0.741081 1 C pz
17 0.620263 1 C pz 88 -0.613271 5 H s
78 0.580745 4 H s 57 -0.547693 3 Cl pz
28 0.382706 1 C dyz 89 0.315442 5 H s
Vector 39 Occ=0.000000D+00 E= 5.354316D-01
MO Center= 6.9D-01, -1.6D+00, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.538220 1 C s 6 -5.610178 1 C s
27 -3.119615 1 C dyy 32 -2.953003 2 H s
79 -2.953018 4 H s 89 -2.953042 5 H s
24 -2.915005 1 C dxx 29 -2.871154 1 C dzz
61 -1.911080 3 Cl s 45 -1.559959 3 Cl s
Vector 40 Occ=0.000000D+00 E= 5.724433D-01
MO Center= 2.4D-01, -1.3D+00, -2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.784991 1 C pz 90 -3.146936 5 H s
89 2.883333 5 H s 80 2.582709 4 H s
79 -2.366423 4 H s 17 -1.628846 1 C pz
28 -1.296384 1 C dyz 88 1.205458 5 H s
78 -0.989329 4 H s 11 0.729609 1 C px
Vector 41 Occ=0.000000D+00 E= 5.724436D-01
MO Center= 8.4D-01, -1.1D+00, -5.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.464834 1 C px 33 3.308243 2 H s
32 -3.030674 2 H s 80 -2.142405 4 H s
79 1.963482 4 H s 12 1.597518 1 C py
15 -1.491142 1 C px 31 -1.267250 2 H s
90 -1.165140 5 H s 89 1.068063 5 H s
Vector 42 Occ=0.000000D+00 E= 5.756513D-01
MO Center= 2.0D-01, -4.5D-01, -6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.914344 3 Cl s 14 -4.240047 1 C s
61 -4.186659 3 Cl s 44 -4.038146 3 Cl s
10 -3.235411 1 C s 74 -2.325643 3 Cl dyy
71 -2.190695 3 Cl dxx 76 -2.161767 3 Cl dzz
32 2.031750 2 H s 79 2.030944 4 H s
Vector 43 Occ=0.000000D+00 E= 6.811778D-01
MO Center= 2.5D-01, -5.6D-01, -7.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.156514 1 C s 61 -7.909212 3 Cl s
45 6.408740 3 Cl s 10 -4.068372 1 C s
6 2.341177 1 C s 32 -2.303552 2 H s
79 -2.303568 4 H s 89 -2.303568 5 H s
16 2.046099 1 C py 44 -2.036586 3 Cl s
Vector 44 Occ=0.000000D+00 E= 7.631067D-01
MO Center= 4.0D-03, -5.8D-01, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.175696 1 C pz 75 0.983874 3 Cl dyz
60 -0.903258 3 Cl pz 88 0.654610 5 H s
95 -0.495327 5 H py 17 -0.490012 1 C pz
90 -0.442564 5 H s 64 0.436668 3 Cl pz
78 -0.432558 4 H s 94 0.432511 5 H px
Vector 45 Occ=0.000000D+00 E= 7.631079D-01
MO Center= 4.4D-01, -4.4D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.065447 1 C px 58 -0.818569 3 Cl px
38 0.655679 2 H py 31 -0.627669 2 H s
72 0.596019 3 Cl dxy 12 0.520840 1 C py
78 0.506125 4 H s 15 -0.444060 1 C px
71 -0.440819 3 Cl dxx 33 0.424339 2 H s
Vector 46 Occ=0.000000D+00 E= 8.442193D-01
MO Center= -5.4D-02, 1.2D-01, 1.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.300038 3 Cl s 14 8.178866 1 C s
61 -5.582941 3 Cl s 10 -4.053186 1 C s
44 -3.509417 3 Cl s 76 -2.280602 3 Cl dzz
63 2.259496 3 Cl py 59 -2.129178 3 Cl py
71 -2.112739 3 Cl dxx 74 -1.329138 3 Cl dyy
Vector 47 Occ=0.000000D+00 E= 8.490815D-01
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.747307 2 H pz 84 -0.611311 4 H px
94 0.584637 5 H px 86 -0.383930 4 H pz
96 -0.363378 5 H pz 95 0.305879 5 H py
85 -0.215186 4 H py 38 -0.090693 2 H py
36 -0.033174 2 H pz 81 0.027137 4 H px
Vector 48 Occ=0.000000D+00 E= 1.061120D+00
MO Center= 4.4D-01, -1.0D+00, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.621016 5 H s 28 -2.313552 1 C dyz
13 1.717426 1 C pz 26 -1.513779 1 C dxz
31 -1.356479 2 H s 78 -1.264550 4 H s
11 1.011098 1 C px 29 -0.919745 1 C dzz
17 -0.899148 1 C pz 24 0.902914 1 C dxx
Vector 49 Occ=0.000000D+00 E= 1.061121D+00
MO Center= 4.6D-01, -1.0D+00, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -2.296396 4 H s 31 2.243330 2 H s
28 -1.634287 1 C dyz 24 -1.603212 1 C dxx
11 -1.534985 1 C px 13 1.001590 1 C pz
29 0.960096 1 C dzz 12 -0.809610 1 C py
15 0.803640 1 C px 80 0.666186 4 H s
Vector 50 Occ=0.000000D+00 E= 1.098812D+00
MO Center= 3.1D-01, -1.0D+00, -1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.750229 1 C px 12 1.267294 1 C py
31 -0.946185 2 H s 94 -0.949691 5 H px
84 -0.943922 4 H px 33 0.881708 2 H s
32 -0.785420 2 H s 38 -0.741637 2 H py
72 0.692577 3 Cl dxy 15 -0.680249 1 C px
Vector 51 Occ=0.000000D+00 E= 1.098815D+00
MO Center= 5.7D-01, -9.5D-01, -8.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.004021 1 C pz 39 -1.099177 2 H pz
88 0.898995 5 H s 90 -0.837785 5 H s
75 0.832805 3 Cl dyz 17 -0.743021 1 C pz
89 0.746347 5 H s 78 -0.739724 4 H s
28 0.728271 1 C dyz 60 -0.709296 3 Cl pz
Vector 52 Occ=0.000000D+00 E= 1.132828D+00
MO Center= 5.5D-01, -1.2D+00, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.126264 1 C s 25 -1.620059 1 C dxy
29 -1.326684 1 C dzz 45 -1.231986 3 Cl s
38 1.036697 2 H py 6 -1.005951 1 C s
24 -1.006566 1 C dxx 14 0.957138 1 C s
95 0.929710 5 H py 85 0.884589 4 H py
Vector 53 Occ=0.000000D+00 E= 1.211594D+00
MO Center= 3.9D-01, -9.0D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.767075 1 C s 45 -6.516737 3 Cl s
12 4.011591 1 C py 6 -2.869922 1 C s
14 2.716853 1 C s 29 -2.573804 1 C dzz
24 -2.207971 1 C dxx 59 1.949231 3 Cl py
25 -1.851434 1 C dxy 11 -1.757216 1 C px
Vector 54 Occ=0.000000D+00 E= 1.338410D+00
MO Center= 5.0D-01, -1.1D+00, -8.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.397287 1 C dxz 25 -1.887388 1 C dxy
84 -1.237421 4 H px 39 -1.196023 2 H pz
28 -1.071324 1 C dyz 95 -0.975246 5 H py
88 -0.721636 5 H s 38 0.633700 2 H py
75 -0.621670 3 Cl dyz 29 0.578596 1 C dzz
Vector 55 Occ=0.000000D+00 E= 1.338410D+00
MO Center= 4.3D-01, -1.1D+00, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.290079 1 C dxy 26 2.142885 1 C dxz
29 -1.551539 1 C dzz 94 1.128190 5 H px
27 1.057591 1 C dyy 85 1.058024 4 H py
39 -0.827474 2 H pz 38 -0.767449 2 H py
96 -0.702611 5 H pz 31 -0.628871 2 H s
Vector 56 Occ=0.000000D+00 E= 1.428279D+00
MO Center= 2.3D-01, -1.4D+00, -2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.795773 1 C pz 88 3.696979 5 H s
78 -3.263944 4 H s 28 -2.955361 1 C dyz
89 2.274121 5 H s 9 2.231116 1 C pz
79 -2.007711 4 H s 96 1.989366 5 H pz
90 -1.617289 5 H s 26 -1.547069 1 C dxz
Vector 57 Occ=0.000000D+00 E= 1.428279D+00
MO Center= 8.4D-01, -1.1D+00, -9.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.018912 2 H s 11 -3.486562 1 C px
37 -2.536643 2 H px 32 2.472091 2 H s
78 -2.384480 4 H s 7 -2.049377 1 C px
24 -1.901332 1 C dxx 33 -1.758110 2 H s
88 -1.634409 5 H s 12 -1.574977 1 C py
Vector 58 Occ=0.000000D+00 E= 1.460426D+00
MO Center= 3.7D-01, -8.3D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.247109 1 C s 6 -8.040147 1 C s
29 -6.142228 1 C dzz 24 -6.053209 1 C dxx
27 -5.637731 1 C dyy 14 -3.697630 1 C s
31 2.715596 2 H s 78 2.715600 4 H s
88 2.715627 5 H s 37 -1.515296 2 H px
Vector 59 Occ=0.000000D+00 E= 1.538513D+00
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.346638 1 C s 14 5.315781 1 C s
32 -2.582492 2 H s 79 -2.582458 4 H s
89 -2.582446 5 H s 6 2.476119 1 C s
31 -2.163203 2 H s 78 -2.163149 4 H s
88 -2.163125 5 H s 61 -2.074630 3 Cl s
Vector 60 Occ=0.000000D+00 E= 1.794485D+00
MO Center= -2.3D-01, 5.2D-01, 7.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 15.575762 3 Cl s 61 -6.230002 3 Cl s
14 6.085853 1 C s 74 -4.987692 3 Cl dyy
71 -4.876802 3 Cl dxx 76 -4.853046 3 Cl dzz
10 -4.052683 1 C s 6 3.262480 1 C s
29 1.993166 1 C dzz 24 1.924051 1 C dxx
Vector 61 Occ=0.000000D+00 E= 2.326611D+00
MO Center= -2.2D-01, 5.8D-01, 4.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.819203 3 Cl px 52 -1.646364 3 Cl px
58 -1.033549 3 Cl px 57 0.947052 3 Cl pz
54 -0.857075 3 Cl pz 56 0.667142 3 Cl py
46 0.641290 3 Cl px 53 -0.603758 3 Cl py
33 -0.535589 2 H s 60 -0.538054 3 Cl pz
Vector 62 Occ=0.000000D+00 E= 2.326613D+00
MO Center= -2.7D-01, 5.5D-01, 1.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.918976 3 Cl pz 54 -1.736657 3 Cl pz
60 -1.090235 3 Cl pz 55 -0.777654 3 Cl px
52 0.703771 3 Cl px 48 0.676461 3 Cl pz
56 -0.603553 3 Cl py 80 -0.590742 4 H s
53 0.546208 3 Cl py 64 0.506838 3 Cl pz
Vector 63 Occ=0.000000D+00 E= 2.393330D+00
MO Center= -1.7D-01, 3.2D-01, 5.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.135944 2 H s 70 0.844303 3 Cl dzz
88 -0.818385 5 H s 65 -0.745790 3 Cl dxx
66 -0.575363 3 Cl dxy 15 0.538772 1 C px
76 -0.538237 3 Cl dzz 71 0.488637 3 Cl dxx
11 -0.479231 1 C px 32 -0.436126 2 H s
Vector 64 Occ=0.000000D+00 E= 2.393331D+00
MO Center= -1.2D-01, 3.4D-01, 3.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.475780 3 Cl dxz 78 1.128319 4 H s
73 -0.922240 3 Cl dxz 69 0.838705 3 Cl dyz
88 -0.839161 5 H s 17 0.575102 1 C pz
75 -0.567276 3 Cl dyz 13 -0.511546 1 C pz
79 -0.433193 4 H s 77 -0.403764 4 H s
Vector 65 Occ=0.000000D+00 E= 2.417919D+00
MO Center= -1.3D-01, 3.0D-01, 4.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.682862 1 C s 14 -2.458788 1 C s
45 -1.847037 3 Cl s 56 -1.853477 3 Cl py
53 1.514461 3 Cl py 59 1.155296 3 Cl py
6 -0.891334 1 C s 27 -0.864956 1 C dyy
55 0.811903 3 Cl px 76 0.762402 3 Cl dzz
Vector 66 Occ=0.000000D+00 E= 2.533687D+00
MO Center= -2.1D-01, 4.5D-01, 6.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.455995 3 Cl dyz 75 -1.242705 3 Cl dyz
67 -0.813284 3 Cl dxz 73 0.691955 3 Cl dxz
28 -0.591163 1 C dyz 78 -0.463402 4 H s
68 -0.457412 3 Cl dyy 13 -0.451816 1 C pz
74 0.390171 3 Cl dyy 9 0.365457 1 C pz
Vector 67 Occ=0.000000D+00 E= 2.533687D+00
MO Center= -1.9D-01, 4.6D-01, 5.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.251153 3 Cl dxy 72 -1.066359 3 Cl dxy
69 0.765910 3 Cl dyz 75 -0.653344 3 Cl dyz
65 -0.614988 3 Cl dxx 68 0.552152 3 Cl dyy
71 0.525313 3 Cl dxx 74 -0.470764 3 Cl dyy
11 -0.427332 1 C px 31 -0.428739 2 H s
Vector 68 Occ=0.000000D+00 E= 2.597847D+00
MO Center= 6.5D-01, -8.6D-01, -3.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.810503 2 H s 78 -1.824579 4 H s
11 -1.573431 1 C px 30 -1.176134 2 H s
37 -0.984378 2 H px 88 -0.985903 5 H s
15 0.858033 1 C px 33 -0.780446 2 H s
77 0.763549 4 H s 12 -0.725981 1 C py
Vector 69 Occ=0.000000D+00 E= 2.597850D+00
MO Center= 1.8D-01, -1.0D+00, -2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.676054 5 H s 78 -2.191846 4 H s
13 1.719056 1 C pz 87 -1.119875 5 H s
17 -0.937442 1 C pz 77 0.917243 4 H s
9 0.755343 1 C pz 96 0.756591 5 H pz
90 -0.743134 5 H s 67 0.717093 3 Cl dxz
Vector 70 Occ=0.000000D+00 E= 2.704124D+00
MO Center= -5.1D-02, 1.2D-01, 1.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.601163 3 Cl s 14 -2.499056 1 C s
10 -2.438383 1 C s 76 -1.429865 3 Cl dzz
12 -1.365783 1 C py 71 -1.197008 3 Cl dxx
72 -1.178427 3 Cl dxy 44 -1.171247 3 Cl s
31 -1.083355 2 H s 66 1.078901 3 Cl dxy
Vector 71 Occ=0.000000D+00 E= 3.004854D+00
MO Center= 4.4D-01, -1.0D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.213580 1 C s 31 -3.981677 2 H s
78 -3.981701 4 H s 88 -3.981727 5 H s
14 -3.427094 1 C s 45 -3.278749 3 Cl s
27 2.491688 1 C dyy 24 2.194705 1 C dxx
29 2.131110 1 C dzz 61 1.870296 3 Cl s
Vector 72 Occ=0.000000D+00 E= 3.155786D+00
MO Center= 3.7D-01, -1.2D+00, -2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.559771 5 H s 78 -1.879372 4 H s
28 -1.784920 1 C dyz 13 1.587360 1 C pz
22 1.172927 1 C dyz 9 1.063487 1 C pz
26 -0.951247 1 C dxz 31 -0.680478 2 H s
17 -0.614220 1 C pz 87 -0.525635 5 H s
Vector 73 Occ=0.000000D+00 E= 3.155788D+00
MO Center= 6.1D-01, -1.1D+00, -7.9D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.562975 2 H s 78 -1.870747 4 H s
11 -1.445525 1 C px 24 -1.159586 1 C dxx
7 -0.968479 1 C px 29 0.725240 1 C dzz
18 0.721500 1 C dxx 88 -0.692173 5 H s
12 -0.687261 1 C py 28 -0.593085 1 C dyz
Vector 74 Occ=0.000000D+00 E= 3.313218D+00
MO Center= 4.6D-01, -1.1D+00, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.487105 1 C s 10 -3.139774 1 C s
31 -2.509049 2 H s 78 -2.508967 4 H s
88 -2.508906 5 H s 45 2.496048 3 Cl s
29 2.389533 1 C dzz 8 -2.112292 1 C py
12 -2.067721 1 C py 24 2.043912 1 C dxx
Vector 75 Occ=0.000000D+00 E= 3.338607D+00
MO Center= 4.2D-01, -1.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.971072 1 C dxz 20 -1.391301 1 C dxz
88 -0.862940 5 H s 13 -0.844654 1 C pz
25 -0.804102 1 C dxy 22 0.753009 1 C dyz
75 -0.747851 3 Cl dyz 28 -0.659750 1 C dyz
19 0.631618 1 C dxy 78 0.568581 4 H s
Vector 76 Occ=0.000000D+00 E= 3.338609D+00
MO Center= 4.8D-01, -1.0D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.420395 1 C dxy 19 -1.144839 1 C dxy
29 -0.849662 1 C dzz 26 0.827709 1 C dxz
31 -0.826392 2 H s 11 0.765313 1 C px
78 0.668087 4 H s 27 0.633573 1 C dyy
20 -0.620168 1 C dxz 23 0.559819 1 C dzz
Vector 77 Occ=0.000000D+00 E= 3.485735D+00
MO Center= 3.2D-01, -7.4D-01, -1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.558560 1 C s 56 -1.453708 3 Cl py
74 1.340789 3 Cl dyy 8 -1.169357 1 C py
44 -1.169085 3 Cl s 53 0.919266 3 Cl py
72 -0.906503 3 Cl dxy 19 0.781271 1 C dxy
32 -0.738540 2 H s 79 -0.738560 4 H s
Vector 78 Occ=0.000000D+00 E= 3.555746D+00
MO Center= 4.2D-01, -1.1D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.701107 5 H s 9 3.498580 1 C pz
78 -2.782526 4 H s 13 2.404110 1 C pz
28 -2.059412 1 C dyz 96 1.547989 5 H pz
26 -1.441986 1 C dxz 5 -1.372480 1 C pz
89 1.092026 5 H s 85 -0.963112 4 H py
Vector 79 Occ=0.000000D+00 E= 3.555750D+00
MO Center= 5.3D-01, -1.1D+00, -1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.743334 2 H s 7 -3.189481 1 C px
78 -2.667177 4 H s 11 -2.191701 1 C px
37 -1.905919 2 H px 8 -1.506691 1 C py
24 -1.428389 1 C dxx 3 1.251220 1 C px
86 1.138731 4 H pz 32 1.104496 2 H s
Vector 80 Occ=0.000000D+00 E= 3.790720D+00
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.728139 2 H pz 81 -0.595634 4 H px
91 0.569644 5 H px 39 -0.533559 2 H pz
84 0.436462 4 H px 94 -0.417418 5 H px
83 -0.374082 4 H pz 93 -0.354060 5 H pz
92 0.298030 5 H py 86 0.274116 4 H pz
Vector 81 Occ=0.000000D+00 E= 3.931219D+00
MO Center= 2.7D-01, -1.4D+00, -2.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -0.762689 5 H py 28 0.730565 1 C dyz
82 0.648543 4 H py 9 -0.590892 1 C pz
95 0.555893 5 H py 13 0.518154 1 C pz
20 0.473741 1 C dxz 22 -0.475647 1 C dyz
86 -0.448867 4 H pz 85 -0.429146 4 H py
Vector 82 Occ=0.000000D+00 E= 3.931220D+00
MO Center= 8.8D-01, -1.2D+00, -1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.892719 2 H py 38 -0.778374 2 H py
25 0.563663 1 C dxy 7 -0.543274 1 C px
19 -0.518527 1 C dxy 81 0.513442 4 H px
11 0.476395 1 C px 91 0.464500 5 H px
84 -0.435392 4 H px 94 -0.386893 5 H px
Vector 83 Occ=0.000000D+00 E= 4.086476D+00
MO Center= 2.4D-01, -1.4D+00, -2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.774349 1 C px 25 -0.774329 1 C dxy
19 0.702403 1 C dxy 84 -0.567595 4 H px
94 -0.568755 5 H px 81 0.561871 4 H px
91 0.560038 5 H px 83 0.469179 4 H pz
29 0.463619 1 C dzz 95 -0.441957 5 H py
Vector 84 Occ=0.000000D+00 E= 4.086477D+00
MO Center= 8.8D-01, -1.1D+00, -1.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.103878 1 C dxz 36 0.911078 2 H pz
39 -0.876750 2 H pz 13 0.839558 1 C pz
20 -0.837411 1 C dxz 81 0.510178 4 H px
9 -0.474820 1 C pz 91 -0.465817 5 H px
84 -0.447890 4 H px 94 0.393082 5 H px
Vector 85 Occ=0.000000D+00 E= 4.092607D+00
MO Center= 5.6D-01, -1.3D+00, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.255698 1 C py 44 1.046060 3 Cl s
35 0.741184 2 H py 38 -0.678588 2 H py
95 -0.607129 5 H py 92 0.601985 5 H py
85 -0.577047 4 H py 11 -0.550129 1 C px
14 -0.552221 1 C s 82 0.543356 4 H py
Vector 86 Occ=0.000000D+00 E= 4.435356D+00
MO Center= 4.6D-01, -1.1D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.452951 3 Cl s 14 4.314328 1 C s
61 -2.622937 3 Cl s 44 2.151393 3 Cl s
74 -1.870381 3 Cl dyy 71 -1.650077 3 Cl dxx
6 1.595525 1 C s 76 -1.602885 3 Cl dzz
29 1.325969 1 C dzz 43 -1.291737 3 Cl s
Vector 87 Occ=0.000000D+00 E= 4.570843D+00
MO Center= -1.6D-01, 3.6D-01, 4.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.459602 3 Cl s 44 6.456319 3 Cl s
76 -4.024778 3 Cl dzz 71 -3.997155 3 Cl dxx
74 -3.868204 3 Cl dyy 43 -3.507289 3 Cl s
68 -3.056269 3 Cl dyy 65 -3.022175 3 Cl dxx
70 -3.014872 3 Cl dzz 61 -2.729373 3 Cl s
Vector 88 Occ=0.000000D+00 E= 5.040878D+00
MO Center= 2.6D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.397540 1 C pz 22 -1.261463 1 C dyz
88 0.956031 5 H s 20 -0.869070 1 C dxz
93 0.870346 5 H pz 78 -0.775033 4 H s
83 0.639017 4 H pz 89 -0.532058 5 H s
82 -0.455239 4 H py 79 0.431328 4 H s
Vector 89 Occ=0.000000D+00 E= 5.040883D+00
MO Center= 8.1D-01, -1.1D+00, -5.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.278571 1 C px 34 1.040552 2 H px
31 -0.999450 2 H s 18 0.867753 1 C dxx
78 0.656481 4 H s 23 -0.619530 1 C dzz
8 0.591615 1 C py 32 0.556211 2 H s
83 -0.513550 4 H pz 82 0.401126 4 H py
Vector 90 Occ=0.000000D+00 E= 8.774225D+00
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.412835 1 C s 6 6.535860 1 C s
18 -3.201797 1 C dxx 21 -3.200812 1 C dyy
23 -3.202007 1 C dzz 27 -2.592021 1 C dyy
24 -2.567846 1 C dxx 29 -2.562668 1 C dzz
2 -1.826756 1 C s 45 -0.883196 3 Cl s
Vector 91 Occ=0.000000D+00 E= 1.438367D+01
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.902072 3 Cl s 45 4.835943 3 Cl s
42 -3.143128 3 Cl s 65 -2.592264 3 Cl dxx
68 -2.597725 3 Cl dyy 70 -2.591095 3 Cl dzz
71 -1.957121 3 Cl dxx 76 -1.962052 3 Cl dzz
74 -1.934101 3 Cl dyy 61 -1.438505 3 Cl s
Vector 92 Occ=0.000000D+00 E= 2.599556D+01
MO Center= -2.6D-01, 5.9D-01, 8.2D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.471145 3 Cl px 46 2.449748 3 Cl px
51 2.281508 3 Cl pz 48 2.261753 3 Cl pz
52 -1.750579 3 Cl px 54 -1.616238 3 Cl pz
55 0.935763 3 Cl px 57 0.863952 3 Cl pz
50 0.769901 3 Cl py 47 0.763234 3 Cl py
Vector 93 Occ=0.000000D+00 E= 2.599557D+01
MO Center= -2.6D-01, 5.9D-01, 7.8D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.552400 3 Cl pz 48 2.530300 3 Cl pz
49 -1.977682 3 Cl px 46 -1.960558 3 Cl px
54 -1.808141 3 Cl pz 52 1.401006 3 Cl px
50 -1.215980 3 Cl py 47 -1.205451 3 Cl py
57 0.966532 3 Cl pz 53 0.861410 3 Cl py
Vector 94 Occ=0.000000D+00 E= 2.704535D+01
MO Center= -2.5D-01, 5.6D-01, 7.7D-02, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.228236 3 Cl py 50 3.224123 3 Cl py
53 -2.493314 3 Cl py 56 1.774654 3 Cl py
46 -1.414100 3 Cl px 49 -1.412298 3 Cl px
52 1.092174 3 Cl px 55 -0.777371 3 Cl px
12 0.608984 1 C py 27 0.596906 1 C dyy
Vector 95 Occ=0.000000D+00 E= 3.482023D+01
MO Center= 4.6D-01, -1.1D+00, -1.4D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.658551 1 C s 6 5.558473 1 C s
2 -4.463864 1 C s 27 -2.882094 1 C dyy
24 -2.738193 1 C dxx 21 -2.718587 1 C dyy
18 -2.693973 1 C dxx 29 -2.707370 1 C dzz
23 -2.688701 1 C dzz 1 2.529835 1 C s
Vector 96 Occ=0.000000D+00 E= 2.213709D+02
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.978771 3 Cl s 42 -1.764651 3 Cl s
40 -1.555229 3 Cl s 44 1.099864 3 Cl s
45 1.091191 3 Cl s 43 0.784587 3 Cl s
65 -0.615093 3 Cl dxx 68 -0.616104 3 Cl dyy
70 -0.614876 3 Cl dzz 71 -0.437154 3 Cl dxx
center of mass
--------------
x = -0.06702367 y = 0.15301540 z = 0.02096207
moments of inertia (a.u.)
------------------
115.987222983764 44.940122937576 6.156707250919
44.940122937576 33.079125481636 -14.055117361865
6.156707250919 -14.055117361865 133.747264171925
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.309937 0.046709 0.046709 0.216519
1 0 1 0 -0.707552 -0.106726 -0.106726 -0.494099
1 0 0 1 -0.096933 -0.014612 -0.014612 -0.067709
2 2 0 0 -14.618538 -15.772382 -15.772382 16.926226
2 1 1 0 -0.508878 12.571715 12.571715 -25.652307
2 1 0 1 -0.069719 1.722300 1.722300 -3.514319
2 0 2 0 -13.679726 -38.965405 -38.965405 64.251085
2 0 1 1 0.159156 -3.931832 -3.931832 8.022820
2 0 0 2 -14.819643 -10.804126 -10.804126 6.788610
Line search:
step= 1.00 grad=-1.3D-05 hess= 3.2D-06 energy= -499.934147 mode=downhill
new step= 2.03 predicted energy= -499.934151
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.45262434 -1.03329406 -0.14156075
2 H 1.0000 1.53379288 -0.93357133 -0.16804852
3 Cl 17.0000 -0.25720671 0.58718991 0.08044564
4 H 1.0000 0.14852957 -1.65833916 0.69296272
5 H 1.0000 0.08533014 -1.44345005 -1.07775163
Atomic Mass
-----------
C 12.000000
H 1.007825
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 51.3548614012
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2095416019 -0.4779051387 -0.0654336810
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 96
number of shells: 44
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
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.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
H 0.35 45 11.0 434
Cl 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 272
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 *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 87.3
Time prior to 1st pass: 87.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255338
Stack Space remaining (MW): 62.26 62258524
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -499.9341478024 -5.51D+02 3.73D-05 1.43D-05 90.7
d= 0,ls=0.0,diis 2 -499.9341500495 -2.25D-06 5.61D-06 2.26D-07 94.0
d= 0,ls=0.0,diis 3 -499.9341500805 -3.09D-08 1.99D-06 6.11D-08 97.2
Total DFT energy = -499.934150080480
One electron energy = -790.323315680100
Coulomb energy = 273.602543389781
Exchange-Corr. energy = -34.568239191352
Nuclear repulsion energy = 51.354861401191
Numeric. integr. density = 25.999998785225
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017207D+02
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.653837 3 Cl s 40 0.411802 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028094D+01
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565115 1 C s 2 0.455473 1 C s
10 0.050897 1 C s 6 0.026397 1 C s
Vector 3 Occ=2.000000D+00 E=-9.529703D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.609950 3 Cl s 42 0.503315 3 Cl s
41 -0.328086 3 Cl s 40 -0.121797 3 Cl s
Vector 4 Occ=2.000000D+00 E=-7.266662D+00
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.118691 3 Cl py 46 -0.490024 3 Cl px
50 0.300375 3 Cl py 48 0.153262 3 Cl pz
49 -0.131574 3 Cl px 53 0.049369 3 Cl py
51 0.041152 3 Cl pz
Vector 5 Occ=2.000000D+00 E=-7.256808D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.134173 3 Cl pz 46 0.476944 3 Cl px
51 0.304447 3 Cl pz 49 0.128026 3 Cl px
47 0.053534 3 Cl py 54 0.048874 3 Cl pz
Vector 6 Occ=2.000000D+00 E=-7.256808D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.024127 3 Cl px 47 0.510908 3 Cl py
48 -0.454782 3 Cl pz 49 0.274907 3 Cl px
50 0.137143 3 Cl py 51 -0.122078 3 Cl pz
52 0.044132 3 Cl px
Vector 7 Occ=2.000000D+00 E=-8.781952D-01
MO Center= -1.9D-02, 4.3D-02, 5.9D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.599804 3 Cl s 43 -0.333708 3 Cl s
6 0.248257 1 C s 45 0.217144 3 Cl s
42 -0.181176 3 Cl s 2 -0.091405 1 C s
41 0.089090 3 Cl s 56 -0.079112 3 Cl py
74 0.078698 3 Cl dyy 61 0.065173 3 Cl s
Vector 8 Occ=2.000000D+00 E=-6.996039D-01
MO Center= 2.9D-01, -6.6D-01, -9.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.406141 1 C s 44 -0.400961 3 Cl s
43 0.222472 3 Cl s 45 -0.194256 3 Cl s
2 -0.137994 1 C s 42 0.121088 3 Cl s
10 0.119613 1 C s 31 0.100349 2 H s
78 0.100348 4 H s 88 0.100348 5 H s
Vector 9 Occ=2.000000D+00 E=-4.668428D-01
MO Center= 5.9D-01, -9.1D-01, -4.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.253538 1 C px 31 0.225228 2 H s
3 0.175283 1 C px 78 -0.156071 4 H s
55 0.154953 3 Cl px 11 0.150366 1 C px
30 0.149918 2 H s 8 0.118909 1 C py
77 -0.103884 4 H s 46 -0.095696 3 Cl px
Vector 10 Occ=2.000000D+00 E=-4.668418D-01
MO Center= 2.6D-01, -1.0D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.277767 1 C pz 88 -0.220145 5 H s
5 0.192033 1 C pz 57 0.169758 3 Cl pz
78 0.169964 4 H s 13 0.164736 1 C pz
87 -0.146533 5 H s 77 0.113132 4 H s
48 -0.104839 3 Cl pz 54 0.074080 3 Cl pz
Vector 11 Occ=2.000000D+00 E=-4.302451D-01
MO Center= -2.7D-03, 6.2D-03, 8.5D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.394596 3 Cl py 47 -0.249421 3 Cl py
8 -0.232024 1 C py 45 0.186743 3 Cl s
53 0.180133 3 Cl py 55 -0.172843 3 Cl px
59 0.169301 3 Cl py 12 -0.145012 1 C py
4 -0.142308 1 C py 44 0.112774 3 Cl s
Vector 12 Occ=2.000000D+00 E=-3.115533D-01
MO Center= -1.8D-01, 3.5D-01, 2.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.501563 3 Cl pz 60 0.326058 3 Cl pz
48 -0.300696 3 Cl pz 55 0.228673 3 Cl px
54 0.222787 3 Cl pz 58 0.148657 3 Cl px
46 -0.137094 3 Cl px 88 0.122992 5 H s
52 0.101573 3 Cl px 89 0.095170 5 H s
Vector 13 Occ=2.000000D+00 E=-3.115531D-01
MO Center= -1.3D-01, 3.6D-01, 7.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.451930 3 Cl px 58 0.293793 3 Cl px
46 -0.270940 3 Cl px 56 0.228148 3 Cl py
57 -0.220351 3 Cl pz 52 0.200740 3 Cl px
59 0.148316 3 Cl py 60 -0.143246 3 Cl pz
47 -0.136779 3 Cl py 48 0.132104 3 Cl pz
Vector 14 Occ=0.000000D+00 E=-4.836712D-03
MO Center= 7.5D-01, -1.7D+00, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.494703 1 C s 61 -1.566148 3 Cl s
33 -1.159075 2 H s 80 -1.159087 4 H s
90 -1.159087 5 H s 10 0.605744 1 C s
63 0.510304 3 Cl py 16 0.419010 1 C py
32 -0.326661 2 H s 79 -0.326664 4 H s
Vector 15 Occ=0.000000D+00 E= 1.920933D-02
MO Center= -1.6D-01, 3.6D-01, 4.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.306670 3 Cl s 16 -1.478180 1 C py
63 -1.108569 3 Cl py 33 -0.681427 2 H s
80 -0.681415 4 H s 90 -0.681386 5 H s
14 -0.663533 1 C s 15 0.647512 1 C px
62 0.485591 3 Cl px 44 0.291134 3 Cl s
Vector 16 Occ=0.000000D+00 E= 3.938803D-02
MO Center= -3.4D-01, -1.9D+00, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -3.361160 5 H s 80 3.249668 4 H s
17 -1.243492 1 C pz 64 0.226258 3 Cl pz
16 0.136212 1 C py 33 0.111498 2 H s
9 -0.092212 1 C pz 28 -0.087034 1 C dyz
60 -0.082036 3 Cl pz 15 -0.077907 1 C px
Vector 17 Occ=0.000000D+00 E= 3.938832D-02
MO Center= 1.6D+00, -1.0D+00, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.816794 2 H s 80 -2.004938 4 H s
90 -1.811830 5 H s 15 -1.147088 1 C px
16 -0.504771 1 C py 62 0.208714 3 Cl px
63 0.091825 3 Cl py 7 -0.085062 1 C px
58 -0.075674 3 Cl px 3 -0.069915 1 C px
Vector 18 Occ=0.000000D+00 E= 7.591347D-02
MO Center= 6.3D-01, -1.4D+00, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.938063 1 C s 61 -3.340636 3 Cl s
16 1.869426 1 C py 10 -1.778109 1 C s
33 -0.995580 2 H s 80 -0.995487 4 H s
90 -0.995515 5 H s 15 -0.818826 1 C px
63 0.789423 3 Cl py 12 -0.571946 1 C py
Vector 19 Occ=0.000000D+00 E= 9.538731D-02
MO Center= -5.2D-01, 1.2D+00, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.301086 1 C s 63 1.682181 3 Cl py
59 -0.962852 3 Cl py 33 -0.946757 2 H s
80 -0.946637 4 H s 90 -0.946445 5 H s
62 -0.736866 3 Cl px 10 -0.597360 1 C s
16 -0.565669 1 C py 12 -0.502180 1 C py
Vector 20 Occ=0.000000D+00 E= 1.005984D-01
MO Center= 8.5D-02, -1.1D+00, -7.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -4.047415 4 H s 33 4.006350 2 H s
15 -3.002914 1 C px 17 1.906635 1 C pz
16 -1.576603 1 C py 79 -1.365022 4 H s
32 1.351197 2 H s 58 0.311761 3 Cl px
11 -0.262531 1 C px 60 -0.197982 3 Cl pz
Vector 21 Occ=0.000000D+00 E= 1.005990D-01
MO Center= 8.0D-01, -9.4D-01, 5.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.649853 5 H s 17 3.356756 1 C pz
33 -2.360485 2 H s 80 -2.289276 4 H s
15 1.929167 1 C px 89 1.568192 5 H s
32 -0.796118 2 H s 79 -0.772081 4 H s
16 0.385322 1 C py 60 -0.348545 3 Cl pz
Vector 22 Occ=0.000000D+00 E= 1.091832D-01
MO Center= -2.2D-01, 6.3D-01, 3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.968839 3 Cl pz 17 -1.712988 1 C pz
62 -0.752817 3 Cl px 15 0.654838 1 C px
63 -0.599457 3 Cl py 79 0.594068 4 H s
60 -0.590961 3 Cl pz 16 0.521539 1 C py
80 0.396386 4 H s 89 -0.349298 5 H s
Vector 23 Occ=0.000000D+00 E= 1.091836D-01
MO Center= -3.1D-01, 5.8D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.863999 3 Cl px 15 -1.621496 1 C px
64 0.922856 3 Cl pz 17 -0.802933 1 C pz
63 0.690087 3 Cl py 16 -0.600283 1 C py
58 -0.559517 3 Cl px 32 0.544527 2 H s
89 -0.484284 5 H s 33 0.363109 2 H s
Vector 24 Occ=0.000000D+00 E= 1.335269D-01
MO Center= 7.3D-01, -1.7D+00, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.291367 1 C s 61 -3.232586 3 Cl s
33 -3.080540 2 H s 80 -3.080601 4 H s
90 -3.080551 5 H s 10 -1.960837 1 C s
63 0.938833 3 Cl py 45 -0.770126 3 Cl s
12 0.596390 1 C py 32 -0.563941 2 H s
Vector 25 Occ=0.000000D+00 E= 1.746112D-01
MO Center= 3.3D-02, -7.5D-02, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -15.360651 3 Cl s 14 14.124443 1 C s
63 4.984408 3 Cl py 16 4.938856 1 C py
45 3.946099 3 Cl s 62 -2.183167 3 Cl px
15 -2.165326 1 C px 44 -0.754818 3 Cl s
64 0.682903 3 Cl pz 17 0.676159 1 C pz
Vector 26 Occ=0.000000D+00 E= 1.754104D-01
MO Center= -1.4D-01, -1.8D+00, -4.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.452577 5 H s 80 -3.895539 4 H s
17 2.176464 1 C pz 89 -2.048778 5 H s
79 1.792332 4 H s 13 -1.715263 1 C pz
33 -0.557119 2 H s 88 -0.485971 5 H s
78 0.425212 4 H s 9 -0.324864 1 C pz
Vector 27 Occ=0.000000D+00 E= 1.754114D-01
MO Center= 1.4D+00, -1.1D+00, 9.1D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.819883 2 H s 80 -2.892256 4 H s
32 -2.217562 2 H s 15 -1.996412 1 C px
90 -1.927355 5 H s 11 1.574849 1 C px
79 1.330974 4 H s 16 -0.908756 1 C py
89 0.886997 5 H s 12 0.713302 1 C py
Vector 28 Occ=0.000000D+00 E= 2.628996D-01
MO Center= 6.0D-01, -1.4D+00, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.460021 1 C s 61 -11.243400 3 Cl s
10 6.504705 1 C s 32 -4.562496 2 H s
79 -4.562391 4 H s 89 -4.562361 5 H s
33 -2.832892 2 H s 80 -2.832870 4 H s
90 -2.832868 5 H s 16 2.591449 1 C py
Vector 29 Occ=0.000000D+00 E= 3.694170D-01
MO Center= 4.0D-02, -3.1D-01, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.794301 5 H s 17 1.162545 1 C pz
79 -1.101042 4 H s 75 0.749950 3 Cl dyz
88 -0.736531 5 H s 32 -0.693137 2 H s
64 -0.521010 3 Cl pz 15 0.483740 1 C px
78 0.452014 4 H s 60 0.290347 3 Cl pz
Vector 30 Occ=0.000000D+00 E= 3.694173D-01
MO Center= 2.1D-01, -2.6D-01, 5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.671558 2 H s 79 -1.436130 4 H s
15 -1.050012 1 C px 31 -0.686217 2 H s
78 0.589522 4 H s 16 -0.523029 1 C py
62 0.470587 3 Cl px 17 0.460586 1 C pz
72 -0.417693 3 Cl dxy 71 0.351699 3 Cl dxx
Vector 31 Occ=0.000000D+00 E= 4.141736D-01
MO Center= -2.2D-01, 5.0D-01, 6.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.298600 1 C s 61 -5.594943 3 Cl s
63 2.912399 3 Cl py 45 2.497445 3 Cl s
59 -1.978973 3 Cl py 32 -1.607019 2 H s
79 -1.607027 4 H s 89 -1.607057 5 H s
10 1.465727 1 C s 62 -1.275704 3 Cl px
Vector 32 Occ=0.000000D+00 E= 4.502508D-01
MO Center= 1.2D-01, -8.2D-01, -2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.937178 1 C px 33 -1.648635 2 H s
32 -1.427496 2 H s 80 1.225375 4 H s
79 1.061227 4 H s 16 0.925498 1 C py
31 0.774911 2 H s 11 -0.579815 1 C px
78 -0.576034 4 H s 17 -0.561724 1 C pz
Vector 33 Occ=0.000000D+00 E= 4.502522D-01
MO Center= 5.4D-01, -6.7D-01, 3.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.129029 1 C pz 90 1.659295 5 H s
89 1.437013 5 H s 80 -1.196197 4 H s
79 -1.035730 4 H s 88 -0.779974 5 H s
13 -0.637309 1 C pz 15 0.625757 1 C px
73 -0.601828 3 Cl dxz 75 -0.602783 3 Cl dyz
Vector 34 Occ=0.000000D+00 E= 4.596625D-01
MO Center= -1.3D-01, 3.0D-01, 4.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.924284 1 C s 14 8.112251 1 C s
61 -6.004985 3 Cl s 6 -3.693723 1 C s
59 2.700824 3 Cl py 12 2.522675 1 C py
29 -2.080801 1 C dzz 24 -2.015077 1 C dxx
32 -1.939778 2 H s 79 -1.939616 4 H s
Vector 35 Occ=0.000000D+00 E= 4.754878D-01
MO Center= -3.2D-01, 4.7D-01, 2.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.952233 3 Cl pz 64 -1.293183 3 Cl pz
57 -0.825351 3 Cl pz 13 -0.813763 1 C pz
89 -0.699000 5 H s 73 -0.641095 3 Cl dxz
79 0.566698 4 H s 58 0.394755 3 Cl px
62 -0.261526 3 Cl px 26 0.249856 1 C dxz
Vector 36 Occ=0.000000D+00 E= 4.754888D-01
MO Center= -1.2D-01, 5.4D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.785950 3 Cl px 62 -1.183075 3 Cl px
59 0.826382 3 Cl py 55 -0.755066 3 Cl px
11 -0.744488 1 C px 32 0.730677 2 H s
63 -0.547335 3 Cl py 79 -0.479947 4 H s
72 0.415570 3 Cl dxy 56 -0.349347 3 Cl py
Vector 37 Occ=0.000000D+00 E= 4.976005D-01
MO Center= -1.5D-01, 9.3D-02, -9.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.084013 3 Cl px 62 -0.800300 3 Cl px
31 0.631182 2 H s 11 -0.614432 1 C px
78 -0.558860 4 H s 59 0.545072 3 Cl py
15 0.522249 1 C px 72 -0.516347 3 Cl dxy
60 -0.512331 3 Cl pz 76 0.479802 3 Cl dzz
Vector 38 Occ=0.000000D+00 E= 4.976018D-01
MO Center= 4.5D-02, 1.5D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.202095 3 Cl pz 73 0.986514 3 Cl dxz
64 -0.887473 3 Cl pz 88 -0.687073 5 H s
13 -0.681326 1 C pz 17 0.579222 1 C pz
58 0.533486 3 Cl px 57 -0.503630 3 Cl pz
78 0.406164 4 H s 62 -0.393877 3 Cl px
Vector 39 Occ=0.000000D+00 E= 5.355598D-01
MO Center= 6.9D-01, -1.6D+00, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.530712 1 C s 6 -5.602594 1 C s
27 -3.116909 1 C dyy 32 -2.957789 2 H s
79 -2.957828 4 H s 89 -2.957881 5 H s
24 -2.910385 1 C dxx 29 -2.866105 1 C dzz
61 -1.919171 3 Cl s 45 -1.568079 3 Cl s
Vector 40 Occ=0.000000D+00 E= 5.722965D-01
MO Center= 2.3D-01, -1.4D+00, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.822339 1 C pz 90 -3.028802 5 H s
80 2.766809 4 H s 89 2.769936 5 H s
79 -2.530093 4 H s 17 -1.648749 1 C pz
28 -1.322909 1 C dyz 88 1.159975 5 H s
78 -1.059640 4 H s 26 -0.720084 1 C dxz
Vector 41 Occ=0.000000D+00 E= 5.722975D-01
MO Center= 8.5D-01, -1.1D+00, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.516742 1 C px 33 3.346469 2 H s
32 -3.059592 2 H s 80 -1.899721 4 H s
79 1.738034 4 H s 12 1.572845 1 C py
15 -1.517050 1 C px 90 -1.445660 5 H s
89 1.322794 5 H s 31 -1.281646 2 H s
Vector 42 Occ=0.000000D+00 E= 5.758526D-01
MO Center= 2.0D-01, -4.5D-01, -6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.918454 3 Cl s 14 -4.225689 1 C s
61 -4.203043 3 Cl s 44 -4.038974 3 Cl s
10 -3.224817 1 C s 74 -2.324839 3 Cl dyy
71 -2.190784 3 Cl dxx 76 -2.162027 3 Cl dzz
32 2.030256 2 H s 79 2.029217 4 H s
Vector 43 Occ=0.000000D+00 E= 6.813609D-01
MO Center= 2.5D-01, -5.6D-01, -7.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.221083 1 C s 61 -7.953617 3 Cl s
45 6.454095 3 Cl s 10 -4.081987 1 C s
6 2.342766 1 C s 32 -2.309940 2 H s
79 -2.309912 4 H s 89 -2.309919 5 H s
16 2.044963 1 C py 44 -2.052105 3 Cl s
Vector 44 Occ=0.000000D+00 E= 7.628890D-01
MO Center= -2.3D-02, -6.0D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.215721 1 C pz 75 1.008314 3 Cl dyz
60 -0.929974 3 Cl pz 88 0.646177 5 H s
17 -0.506828 1 C pz 78 -0.482547 4 H s
95 -0.479436 5 H py 64 0.450325 3 Cl pz
90 -0.435306 5 H s 94 0.430639 5 H px
Vector 45 Occ=0.000000D+00 E= 7.628934D-01
MO Center= 4.7D-01, -4.2D-01, 7.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.107913 1 C px 58 -0.847543 3 Cl px
38 0.674906 2 H py 31 -0.651632 2 H s
72 0.620178 3 Cl dxy 12 0.524371 1 C py
78 0.467512 4 H s 15 -0.461886 1 C px
71 -0.454800 3 Cl dxx 33 0.438971 2 H s
Vector 46 Occ=0.000000D+00 E= 8.447952D-01
MO Center= -5.5D-02, 1.3D-01, 1.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.292816 3 Cl s 14 8.148195 1 C s
61 -5.570401 3 Cl s 10 -4.032799 1 C s
44 -3.508127 3 Cl s 76 -2.280746 3 Cl dzz
63 2.256029 3 Cl py 59 -2.128525 3 Cl py
71 -2.112677 3 Cl dxx 74 -1.328158 3 Cl dyy
Vector 47 Occ=0.000000D+00 E= 8.493005D-01
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.747422 2 H pz 84 -0.611406 4 H px
94 0.584729 5 H px 86 -0.383989 4 H pz
96 -0.363436 5 H pz 95 0.305931 5 H py
85 -0.215225 4 H py 38 -0.090704 2 H py
36 -0.033216 2 H pz 81 0.027172 4 H px
Vector 48 Occ=0.000000D+00 E= 1.061148D+00
MO Center= 4.2D-01, -1.0D+00, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.787263 1 C dyz 88 -2.390284 5 H s
78 2.098949 4 H s 13 -1.943768 1 C pz
26 1.628906 1 C dxz 17 1.028368 1 C pz
90 0.686463 5 H s 89 0.665055 5 H s
80 -0.602782 4 H s 79 -0.583993 4 H s
Vector 49 Occ=0.000000D+00 E= 1.061150D+00
MO Center= 4.7D-01, -1.0D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.591772 2 H s 24 -1.836035 1 C dxx
11 -1.784675 1 C px 78 -1.548155 4 H s
29 1.259186 1 C dzz 88 -1.043598 5 H s
15 0.944272 1 C px 12 -0.807441 1 C py
33 -0.744248 2 H s 32 -0.721206 2 H s
Vector 50 Occ=0.000000D+00 E= 1.098774D+00
MO Center= 3.4D-01, -1.0D+00, -2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.567879 1 C px 12 1.279426 1 C py
13 -1.128573 1 C pz 31 -0.910440 2 H s
94 -0.906905 5 H px 84 -0.859010 4 H px
33 0.832180 2 H s 78 0.782687 4 H s
32 -0.729098 2 H s 38 -0.723545 2 H py
Vector 51 Occ=0.000000D+00 E= 1.098779D+00
MO Center= 5.4D-01, -9.7D-01, -3.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.842922 1 C pz 11 1.184996 1 C px
39 -1.050266 2 H pz 88 0.977197 5 H s
90 -0.893439 5 H s 75 0.796546 3 Cl dyz
89 0.782987 5 H s 17 -0.707777 1 C pz
60 -0.671141 3 Cl pz 28 0.653577 1 C dyz
Vector 52 Occ=0.000000D+00 E= 1.133998D+00
MO Center= 5.5D-01, -1.2D+00, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.114617 1 C s 25 -1.623461 1 C dxy
29 -1.322153 1 C dzz 45 -1.180345 3 Cl s
38 1.040837 2 H py 6 -0.997696 1 C s
24 -1.001341 1 C dxx 14 0.975250 1 C s
95 0.931858 5 H py 85 0.885919 4 H py
Vector 53 Occ=0.000000D+00 E= 1.211165D+00
MO Center= 3.9D-01, -9.0D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.751795 1 C s 45 -6.539415 3 Cl s
12 4.020726 1 C py 6 -2.866401 1 C s
14 2.678455 1 C s 29 -2.573825 1 C dzz
24 -2.207435 1 C dxx 59 1.954647 3 Cl py
25 -1.854341 1 C dxy 11 -1.761181 1 C px
Vector 54 Occ=0.000000D+00 E= 1.337736D+00
MO Center= 5.1D-01, -1.0D+00, -9.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.657547 1 C dxz 25 -1.534739 1 C dxy
39 -1.297393 2 H pz 84 -1.186175 4 H px
28 -1.063054 1 C dyz 95 -0.878576 5 H py
88 -0.695800 5 H s 75 -0.668107 3 Cl dyz
94 0.596881 5 H px 38 0.515284 2 H py
Vector 55 Occ=0.000000D+00 E= 1.337738D+00
MO Center= 4.2D-01, -1.1D+00, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.537113 1 C dxy 26 1.625506 1 C dxz
29 -1.610725 1 C dzz 27 1.115390 1 C dyy
94 1.048227 5 H px 85 1.025933 4 H py
38 -0.850701 2 H py 95 0.735567 5 H py
96 -0.670999 5 H pz 31 -0.657212 2 H s
Vector 56 Occ=0.000000D+00 E= 1.428134D+00
MO Center= 2.3D-01, -1.4D+00, -2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.810285 1 C pz 88 3.582344 5 H s
78 -3.407833 4 H s 28 -3.000722 1 C dyz
9 2.234935 1 C pz 89 2.203556 5 H s
79 -2.096151 4 H s 96 1.918750 5 H pz
86 1.621290 4 H pz 90 -1.567337 5 H s
Vector 57 Occ=0.000000D+00 E= 1.428137D+00
MO Center= 8.5D-01, -1.1D+00, -1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.035830 2 H s 11 -3.512224 1 C px
37 -2.547691 2 H px 32 2.482370 2 H s
78 -2.169072 4 H s 7 -2.060135 1 C px
24 -1.912670 1 C dxx 88 -1.866742 5 H s
33 -1.765726 2 H s 12 -1.552842 1 C py
Vector 58 Occ=0.000000D+00 E= 1.460356D+00
MO Center= 3.6D-01, -8.3D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.169662 1 C s 6 -8.026020 1 C s
29 -6.127265 1 C dzz 24 -6.040051 1 C dxx
27 -5.633120 1 C dyy 14 -3.712593 1 C s
31 2.715904 2 H s 78 2.715900 4 H s
88 2.715955 5 H s 37 -1.521219 2 H px
Vector 59 Occ=0.000000D+00 E= 1.537348D+00
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.461729 1 C s 14 5.312654 1 C s
32 -2.590445 2 H s 79 -2.590346 4 H s
89 -2.590321 5 H s 6 2.405530 1 C s
31 -2.139787 2 H s 78 -2.139625 4 H s
88 -2.139591 5 H s 61 -2.086863 3 Cl s
Vector 60 Occ=0.000000D+00 E= 1.794522D+00
MO Center= -2.3D-01, 5.2D-01, 7.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 15.586619 3 Cl s 61 -6.243639 3 Cl s
14 6.092336 1 C s 74 -4.991926 3 Cl dyy
71 -4.879749 3 Cl dxx 76 -4.855718 3 Cl dzz
10 -4.049097 1 C s 6 3.240759 1 C s
29 1.980894 1 C dzz 24 1.913269 1 C dxx
Vector 61 Occ=0.000000D+00 E= 2.326821D+00
MO Center= -2.8D-01, 5.5D-01, 8.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.111648 3 Cl pz 54 -1.910627 3 Cl pz
60 -1.200385 3 Cl pz 48 0.744155 3 Cl pz
64 0.558495 3 Cl pz 80 -0.547253 4 H s
26 0.458858 1 C dxz 90 0.458252 5 H s
28 -0.410620 1 C dyz 56 -0.387512 3 Cl py
Vector 62 Occ=0.000000D+00 E= 2.326823D+00
MO Center= -2.1D-01, 5.8D-01, 6.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.967417 3 Cl px 52 -1.780121 3 Cl px
58 -1.118385 3 Cl px 56 0.812733 3 Cl py
53 -0.735368 3 Cl py 46 0.693325 3 Cl px
33 -0.580571 2 H s 62 0.520338 3 Cl px
25 -0.494461 1 C dxy 59 -0.462007 3 Cl py
Vector 63 Occ=0.000000D+00 E= 2.393508D+00
MO Center= -1.6D-01, 3.3D-01, 1.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.024877 4 H s 31 0.995869 2 H s
67 -0.759188 3 Cl dxz 70 0.711947 3 Cl dzz
65 -0.697483 3 Cl dxx 69 -0.603053 3 Cl dyz
73 0.471190 3 Cl dxz 15 0.458321 1 C px
71 0.456226 3 Cl dxx 76 -0.450555 3 Cl dzz
Vector 64 Occ=0.000000D+00 E= 2.393509D+00
MO Center= -1.3D-01, 3.3D-01, 7.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.340147 3 Cl dxz 88 -1.166642 5 H s
73 -0.841688 3 Cl dxz 31 0.608469 2 H s
69 0.581631 3 Cl dyz 78 0.558165 4 H s
17 0.512968 1 C pz 70 0.486743 3 Cl dzz
13 -0.454231 1 C pz 89 0.448015 5 H s
Vector 65 Occ=0.000000D+00 E= 2.418667D+00
MO Center= -1.3D-01, 3.0D-01, 4.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.705263 1 C s 14 -2.455490 1 C s
45 -1.865604 3 Cl s 56 -1.852753 3 Cl py
53 1.512631 3 Cl py 59 1.157978 3 Cl py
6 -0.897605 1 C s 27 -0.868925 1 C dyy
55 0.811591 3 Cl px 76 0.768807 3 Cl dzz
Vector 66 Occ=0.000000D+00 E= 2.533874D+00
MO Center= -1.9D-01, 4.6D-01, 5.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.262802 3 Cl dxy 72 -1.077150 3 Cl dxy
69 0.702247 3 Cl dyz 65 -0.626203 3 Cl dxx
75 -0.599346 3 Cl dyz 68 0.570492 3 Cl dyy
71 0.535008 3 Cl dxx 74 -0.486740 3 Cl dyy
31 -0.452505 2 H s 11 -0.426669 1 C px
Vector 67 Occ=0.000000D+00 E= 2.533874D+00
MO Center= -2.1D-01, 4.5D-01, 6.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.489038 3 Cl dyz 75 -1.271410 3 Cl dyz
67 -0.812795 3 Cl dxz 73 0.692400 3 Cl dxz
28 -0.604956 1 C dyz 78 -0.477841 4 H s
13 -0.452265 1 C pz 68 -0.433076 3 Cl dyy
9 0.375561 1 C pz 74 0.369636 3 Cl dyy
Vector 68 Occ=0.000000D+00 E= 2.598269D+00
MO Center= 6.4D-01, -8.7D-01, -7.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.776780 2 H s 78 -1.956188 4 H s
11 -1.552097 1 C px 30 -1.161825 2 H s
37 -0.973318 2 H px 15 0.848807 1 C px
77 0.818496 4 H s 88 -0.820505 5 H s
33 -0.773332 2 H s 12 -0.731086 1 C py
Vector 69 Occ=0.000000D+00 E= 2.598277D+00
MO Center= 1.9D-01, -1.0D+00, -2.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.732544 5 H s 78 -2.076877 4 H s
13 1.701764 1 C pz 87 -1.143331 5 H s
17 -0.930648 1 C pz 77 0.868990 4 H s
96 0.780330 5 H pz 90 -0.761092 5 H s
9 0.743156 1 C pz 67 0.708000 3 Cl dxz
Vector 70 Occ=0.000000D+00 E= 2.704314D+00
MO Center= -4.8D-02, 1.1D-01, 1.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.583683 3 Cl s 14 -2.529182 1 C s
10 -2.411037 1 C s 76 -1.423930 3 Cl dzz
12 -1.371343 1 C py 71 -1.191337 3 Cl dxx
72 -1.177057 3 Cl dxy 44 -1.167914 3 Cl s
31 -1.107722 2 H s 78 -1.107696 4 H s
Vector 71 Occ=0.000000D+00 E= 3.004249D+00
MO Center= 4.4D-01, -1.0D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.173044 1 C s 31 -3.956660 2 H s
78 -3.956743 4 H s 88 -3.956796 5 H s
14 -3.425894 1 C s 45 -3.317255 3 Cl s
27 2.482852 1 C dyy 24 2.171072 1 C dxx
29 2.104356 1 C dzz 61 1.872395 3 Cl s
Vector 72 Occ=0.000000D+00 E= 3.155692D+00
MO Center= 3.6D-01, -1.2D+00, -1.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.421667 5 H s 78 -2.123015 4 H s
28 -1.847884 1 C dyz 13 1.623412 1 C pz
22 1.211805 1 C dyz 9 1.076475 1 C pz
26 -0.948570 1 C dxz 17 -0.629628 1 C pz
87 -0.499857 5 H s 20 0.474444 1 C dxz
Vector 73 Occ=0.000000D+00 E= 3.155697D+00
MO Center= 6.2D-01, -1.1D+00, -1.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.623970 2 H s 78 -1.570597 4 H s
11 -1.490677 1 C px 24 -1.184450 1 C dxx
88 -1.053216 5 H s 7 -0.988514 1 C px
29 0.773782 1 C dzz 18 0.739734 1 C dxx
12 -0.674750 1 C py 15 0.578143 1 C px
Vector 74 Occ=0.000000D+00 E= 3.314712D+00
MO Center= 4.6D-01, -1.0D+00, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.479320 1 C s 10 -3.122208 1 C s
31 -2.508266 2 H s 45 2.498094 3 Cl s
78 -2.507972 4 H s 88 -2.507770 5 H s
29 2.386117 1 C dzz 8 -2.117632 1 C py
12 -2.072454 1 C py 24 2.041548 1 C dxx
Vector 75 Occ=0.000000D+00 E= 3.339083D+00
MO Center= 4.2D-01, -1.0D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.976442 1 C dxz 20 -1.396753 1 C dxz
88 -0.854492 5 H s 13 -0.841838 1 C pz
25 -0.788110 1 C dxy 22 0.758434 1 C dyz
75 -0.750447 3 Cl dyz 28 -0.664420 1 C dyz
19 0.619495 1 C dxy 78 0.570945 4 H s
Vector 76 Occ=0.000000D+00 E= 3.339091D+00
MO Center= 4.8D-01, -1.0D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.429694 1 C dxy 19 -1.153433 1 C dxy
29 -0.848985 1 C dzz 31 -0.822546 2 H s
26 0.805188 1 C dxz 11 0.763113 1 C px
78 0.656750 4 H s 27 0.636432 1 C dyy
20 -0.604880 1 C dxz 23 0.558989 1 C dzz
Vector 77 Occ=0.000000D+00 E= 3.486407D+00
MO Center= 3.2D-01, -7.3D-01, -1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.550241 1 C s 56 -1.461229 3 Cl py
74 1.349101 3 Cl dyy 8 -1.175248 1 C py
44 -1.175417 3 Cl s 53 0.921551 3 Cl py
72 -0.909759 3 Cl dxy 19 0.781505 1 C dxy
32 -0.739500 2 H s 79 -0.739558 4 H s
Vector 78 Occ=0.000000D+00 E= 3.554476D+00
MO Center= 4.2D-01, -1.1D+00, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.564177 1 C pz 88 3.565970 5 H s
78 -3.058657 4 H s 13 2.452570 1 C pz
28 -2.142041 1 C dyz 96 1.468213 5 H pz
26 -1.434098 1 C dxz 5 -1.398949 1 C pz
85 -1.045454 4 H py 89 1.048903 5 H s
Vector 79 Occ=0.000000D+00 E= 3.554485D+00
MO Center= 5.4D-01, -1.1D+00, -1.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.824773 2 H s 7 -3.269416 1 C px
78 -2.351719 4 H s 11 -2.249723 1 C px
37 -1.944290 2 H px 8 -1.488996 1 C py
88 -1.473007 5 H s 24 -1.458462 1 C dxx
3 1.283249 1 C px 32 1.125044 2 H s
Vector 80 Occ=0.000000D+00 E= 3.791010D+00
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.728134 2 H pz 81 -0.595635 4 H px
91 0.569646 5 H px 39 -0.533572 2 H pz
84 0.436478 4 H px 94 -0.417434 5 H px
83 -0.374080 4 H pz 93 -0.354058 5 H pz
92 0.298027 5 H py 86 0.274116 4 H pz
Vector 81 Occ=0.000000D+00 E= 3.930889D+00
MO Center= 2.7D-01, -1.5D+00, -1.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.722862 1 C dyz 92 -0.722077 5 H py
82 0.691054 4 H py 9 -0.588892 1 C pz
95 0.525031 5 H py 13 0.514255 1 C pz
20 0.487555 1 C dxz 86 -0.469063 4 H pz
22 -0.463482 1 C dyz 85 -0.456134 4 H py
Vector 82 Occ=0.000000D+00 E= 3.930892D+00
MO Center= 8.9D-01, -1.2D+00, -2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.888443 2 H py 38 -0.775598 2 H py
25 0.579330 1 C dxy 7 -0.546271 1 C px
19 -0.532817 1 C dxy 91 0.505986 5 H px
11 0.477041 1 C px 81 0.473498 4 H px
94 -0.436604 5 H px 84 -0.387962 4 H px
Vector 83 Occ=0.000000D+00 E= 4.085601D+00
MO Center= 2.4D-01, -1.4D+00, -2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.773763 1 C px 25 -0.771539 1 C dxy
19 0.700907 1 C dxy 84 -0.570195 4 H px
81 0.565963 4 H px 94 -0.568116 5 H px
91 0.560372 5 H px 83 0.468841 4 H pz
29 0.461534 1 C dzz 95 -0.440796 5 H py
Vector 84 Occ=0.000000D+00 E= 4.085606D+00
MO Center= 8.8D-01, -1.1D+00, -1.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.099561 1 C dxz 36 0.912594 2 H pz
39 -0.876732 2 H pz 13 0.838861 1 C pz
20 -0.837673 1 C dxz 81 0.506431 4 H px
9 -0.473083 1 C pz 91 -0.466030 5 H px
84 -0.443750 4 H px 94 0.393101 5 H px
Vector 85 Occ=0.000000D+00 E= 4.093143D+00
MO Center= 5.6D-01, -1.3D+00, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.262189 1 C py 44 1.057119 3 Cl s
35 0.741231 2 H py 38 -0.679513 2 H py
95 -0.607297 5 H py 92 0.601369 5 H py
85 -0.576964 4 H py 14 -0.560693 1 C s
11 -0.553116 1 C px 82 0.542537 4 H py
Vector 86 Occ=0.000000D+00 E= 4.432101D+00
MO Center= 4.6D-01, -1.1D+00, -1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.450569 3 Cl s 14 4.323734 1 C s
61 -2.629190 3 Cl s 44 2.158810 3 Cl s
74 -1.876306 3 Cl dyy 71 -1.652237 3 Cl dxx
76 -1.604240 3 Cl dzz 6 1.580898 1 C s
29 1.316336 1 C dzz 43 -1.294461 3 Cl s
Vector 87 Occ=0.000000D+00 E= 4.571737D+00
MO Center= -1.6D-01, 3.6D-01, 4.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.469679 3 Cl s 44 6.449868 3 Cl s
76 -4.025555 3 Cl dzz 71 -3.997475 3 Cl dxx
74 -3.866387 3 Cl dyy 43 -3.505957 3 Cl s
68 -3.055144 3 Cl dyy 65 -3.020878 3 Cl dxx
70 -3.013539 3 Cl dzz 61 -2.736508 3 Cl s
Vector 88 Occ=0.000000D+00 E= 5.038833D+00
MO Center= 2.5D-01, -1.3D+00, -2.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.406754 1 C pz 22 -1.287278 1 C dyz
88 0.916679 5 H s 20 -0.863401 1 C dxz
93 0.840304 5 H pz 78 -0.823991 4 H s
83 0.679310 4 H pz 89 -0.515425 5 H s
82 -0.490267 4 H py 79 0.463306 4 H s
Vector 89 Occ=0.000000D+00 E= 5.038847D+00
MO Center= 8.2D-01, -1.1D+00, -1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.293276 1 C px 34 1.052708 2 H px
31 -1.005021 2 H s 18 0.874638 1 C dxx
23 -0.636156 1 C dzz 8 0.581211 1 C py
78 0.582778 4 H s 32 0.565075 2 H s
83 -0.455918 4 H pz 88 0.422206 5 H s
Vector 90 Occ=0.000000D+00 E= 8.774113D+00
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.411649 1 C s 6 6.533124 1 C s
18 -3.201646 1 C dxx 21 -3.200909 1 C dyy
23 -3.201800 1 C dzz 27 -2.592900 1 C dyy
24 -2.569150 1 C dxx 29 -2.564064 1 C dzz
2 -1.826720 1 C s 45 -0.885453 3 Cl s
Vector 91 Occ=0.000000D+00 E= 1.438376D+01
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.901658 3 Cl s 45 4.839878 3 Cl s
42 -3.143138 3 Cl s 65 -2.592476 3 Cl dxx
68 -2.597958 3 Cl dyy 70 -2.591301 3 Cl dzz
71 -1.957912 3 Cl dxx 76 -1.962862 3 Cl dzz
74 -1.934800 3 Cl dyy 61 -1.442784 3 Cl s
Vector 92 Occ=0.000000D+00 E= 2.599576D+01
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.386692 3 Cl pz 48 3.357380 3 Cl pz
54 -2.399238 3 Cl pz 57 1.282663 3 Cl pz
49 0.632628 3 Cl px 46 0.627153 3 Cl px
60 -0.583860 3 Cl pz 52 -0.448174 3 Cl px
64 0.287569 3 Cl pz 90 0.258217 5 H s
Vector 93 Occ=0.000000D+00 E= 2.599576D+01
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.101256 3 Cl px 46 3.074414 3 Cl px
52 -2.197027 3 Cl px 50 1.427045 3 Cl py
47 1.414693 3 Cl py 55 1.174560 3 Cl px
53 -1.010963 3 Cl py 56 0.540473 3 Cl py
58 -0.534652 3 Cl px 51 -0.500573 3 Cl pz
Vector 94 Occ=0.000000D+00 E= 2.704897D+01
MO Center= -2.5D-01, 5.6D-01, 7.7D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.228633 3 Cl py 50 3.224404 3 Cl py
53 -2.494379 3 Cl py 56 1.777771 3 Cl py
46 -1.414263 3 Cl px 49 -1.412410 3 Cl px
52 1.092632 3 Cl px 55 -0.778731 3 Cl px
12 0.609799 1 C py 27 0.601035 1 C dyy
Vector 95 Occ=0.000000D+00 E= 3.481929D+01
MO Center= 4.6D-01, -1.0D+00, -1.4D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.661602 1 C s 6 5.552406 1 C s
2 -4.463767 1 C s 27 -2.884072 1 C dyy
24 -2.741372 1 C dxx 21 -2.718638 1 C dyy
29 -2.710811 1 C dzz 18 -2.694147 1 C dxx
23 -2.688901 1 C dzz 1 2.529780 1 C s
Vector 96 Occ=0.000000D+00 E= 2.213710D+02
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.978773 3 Cl s 42 -1.764663 3 Cl s
40 -1.555230 3 Cl s 44 1.099755 3 Cl s
45 1.092068 3 Cl s 43 0.784552 3 Cl s
65 -0.615137 3 Cl dxx 68 -0.616152 3 Cl dyy
70 -0.614919 3 Cl dzz 71 -0.437324 3 Cl dxx
center of mass
--------------
x = -0.06733168 y = 0.15372974 z = 0.02106231
moments of inertia (a.u.)
------------------
115.816576450627 44.867650370838 6.146876270749
44.867650370838 33.041101768567 -14.032799412059
6.146876270749 -14.032799412059 133.547684171809
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.308822 0.049640 0.049640 0.209542
1 0 1 0 -0.705011 -0.113553 -0.113553 -0.477905
1 0 0 1 -0.096586 -0.015576 -0.015576 -0.065434
2 2 0 0 -14.620189 -15.765867 -15.765867 16.911545
2 1 1 0 -0.509702 12.556427 12.556427 -25.622556
2 1 0 1 -0.069834 1.720232 1.720232 -3.510298
2 0 2 0 -13.679836 -38.930994 -38.930994 64.182152
2 0 1 1 0.159422 -3.927146 -3.927146 8.013714
2 0 0 2 -14.821609 -10.803741 -10.803741 6.785874
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 96
number of shells: 44
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
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.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
H 0.35 45 11.0 434
Cl 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 272
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 *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855336 -1.952643 -0.267511 -0.000065 0.000157 0.000021
2 H 2.898448 -1.764194 -0.317566 0.000244 0.000068 -0.000001
3 Cl -0.486050 1.109628 0.152020 0.000023 -0.000054 -0.000007
4 H 0.280680 -3.133807 1.309510 -0.000093 -0.000112 0.000211
5 H 0.161251 -2.727725 -2.036655 -0.000109 -0.000060 -0.000225
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 9.33 |
----------------------------------------
| WALL | 0.01 | 9.34 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -499.93415008 -1.3D-05 0.00025 0.00014 0.00228 0.00697 109.4
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 1.08608 0.00025
2 Stretch 1 3 1.78301 -0.00006
3 Stretch 1 4 1.08609 0.00025
4 Stretch 1 5 1.08609 0.00025
5 Bend 2 1 3 108.41488 -0.00003
6 Bend 2 1 4 110.50605 0.00002
7 Bend 2 1 5 110.50591 0.00002
8 Bend 3 1 4 108.41545 -0.00003
9 Bend 3 1 5 108.41620 -0.00002
10 Bend 4 1 5 110.50599 0.00002
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 96
number of shells: 44
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
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.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
H 0.35 45 11.0 434
Cl 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 272
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 *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 109.1
Time prior to 1st pass: 109.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255338
Stack Space remaining (MW): 62.26 62258524
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -499.9341504477 -5.51D+02 7.55D-06 6.64D-07 112.4
d= 0,ls=0.0,diis 2 -499.9341505014 -5.37D-08 3.39D-06 1.16D-07 115.7
Total DFT energy = -499.934150501402
One electron energy = -790.326763105793
Coulomb energy = 273.604500811554
Exchange-Corr. energy = -34.568630184642
Nuclear repulsion energy = 51.356741977478
Numeric. integr. density = 25.999999222048
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017207D+02
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.653837 3 Cl s 40 0.411802 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028069D+01
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565115 1 C s 2 0.455471 1 C s
10 0.050909 1 C s 6 0.026429 1 C s
Vector 3 Occ=2.000000D+00 E=-9.529734D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.609950 3 Cl s 42 0.503315 3 Cl s
41 -0.328086 3 Cl s 40 -0.121797 3 Cl s
Vector 4 Occ=2.000000D+00 E=-7.266695D+00
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.118689 3 Cl py 46 -0.490030 3 Cl px
50 0.300374 3 Cl py 48 0.153260 3 Cl pz
49 -0.131576 3 Cl px 53 0.049369 3 Cl py
51 0.041151 3 Cl pz
Vector 5 Occ=2.000000D+00 E=-7.256839D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.917693 3 Cl pz 46 0.791063 3 Cl px
51 0.246337 3 Cl pz 47 0.220794 3 Cl py
49 0.212346 3 Cl px 50 0.059268 3 Cl py
54 0.039545 3 Cl pz 52 0.034088 3 Cl px
Vector 6 Occ=2.000000D+00 E=-7.256839D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.806552 3 Cl px 48 -0.806857 3 Cl pz
47 0.463840 3 Cl py 49 0.216503 3 Cl px
51 -0.216585 3 Cl pz 50 0.124509 3 Cl py
52 0.034756 3 Cl px 54 -0.034769 3 Cl pz
Vector 7 Occ=2.000000D+00 E=-8.781739D-01
MO Center= -1.9D-02, 4.3D-02, 5.9D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.599826 3 Cl s 43 -0.333718 3 Cl s
6 0.248227 1 C s 45 0.217158 3 Cl s
42 -0.181182 3 Cl s 2 -0.091405 1 C s
41 0.089093 3 Cl s 56 -0.079080 3 Cl py
74 0.078696 3 Cl dyy 61 0.065175 3 Cl s
Vector 8 Occ=2.000000D+00 E=-6.996770D-01
MO Center= 2.9D-01, -6.6D-01, -9.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.406104 1 C s 44 -0.400937 3 Cl s
43 0.222455 3 Cl s 45 -0.194202 3 Cl s
2 -0.137991 1 C s 42 0.121080 3 Cl s
10 0.119574 1 C s 31 0.100329 2 H s
78 0.100329 4 H s 88 0.100328 5 H s
Vector 9 Occ=2.000000D+00 E=-4.668373D-01
MO Center= 2.6D-01, -1.0D+00, -6.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.277938 1 C pz 78 0.217615 4 H s
5 0.192179 1 C pz 88 -0.175302 5 H s
57 0.169832 3 Cl pz 13 0.164813 1 C pz
77 0.144879 4 H s 87 -0.116708 5 H s
48 -0.104884 3 Cl pz 54 0.074113 3 Cl pz
Vector 10 Occ=2.000000D+00 E=-4.668369D-01
MO Center= 5.9D-01, -8.9D-01, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.259421 1 C px 31 0.226850 2 H s
3 0.179375 1 C px 55 0.158519 3 Cl px
11 0.153832 1 C px 30 0.151027 2 H s
88 -0.150070 5 H s 8 0.105908 1 C py
87 -0.099910 5 H s 46 -0.097898 3 Cl px
Vector 11 Occ=2.000000D+00 E=-4.302572D-01
MO Center= -2.9D-03, 6.5D-03, 9.0D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.394626 3 Cl py 47 -0.249437 3 Cl py
8 -0.231993 1 C py 45 0.186735 3 Cl s
53 0.180144 3 Cl py 55 -0.172861 3 Cl px
59 0.169322 3 Cl py 12 -0.144986 1 C py
4 -0.142290 1 C py 44 0.112791 3 Cl s
Vector 12 Occ=2.000000D+00 E=-3.115717D-01
MO Center= -1.8D-01, 3.4D-01, 2.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.528496 3 Cl pz 60 0.343551 3 Cl pz
48 -0.316844 3 Cl pz 54 0.234753 3 Cl pz
55 0.159841 3 Cl px 88 0.119896 5 H s
58 0.103905 3 Cl px 9 -0.097094 1 C pz
46 -0.095828 3 Cl px 89 0.092789 5 H s
Vector 13 Occ=2.000000D+00 E=-3.115716D-01
MO Center= -1.3D-01, 3.6D-01, 6.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.480619 3 Cl px 58 0.312429 3 Cl px
46 -0.288141 3 Cl px 56 0.230302 3 Cl py
52 0.213486 3 Cl px 59 0.149709 3 Cl py
57 -0.144321 3 Cl pz 47 -0.138071 3 Cl py
31 -0.118578 2 H s 53 0.102298 3 Cl py
Vector 14 Occ=0.000000D+00 E=-4.819880D-03
MO Center= 7.5D-01, -1.7D+00, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.497157 1 C s 61 -1.567053 3 Cl s
33 -1.159436 2 H s 80 -1.159438 4 H s
90 -1.159438 5 H s 10 0.606139 1 C s
63 0.510706 3 Cl py 16 0.419209 1 C py
32 -0.326788 2 H s 79 -0.326788 4 H s
Vector 15 Occ=0.000000D+00 E= 1.920975D-02
MO Center= -1.6D-01, 3.6D-01, 4.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.305136 3 Cl s 16 -1.477857 1 C py
63 -1.108232 3 Cl py 33 -0.682403 2 H s
80 -0.682407 4 H s 90 -0.682394 5 H s
14 -0.659142 1 C s 15 0.647364 1 C px
62 0.485448 3 Cl px 44 0.291141 3 Cl s
Vector 16 Occ=0.000000D+00 E= 3.940803D-02
MO Center= -3.3D-01, -1.9D+00, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -3.432112 5 H s 80 3.169979 4 H s
17 -1.242231 1 C pz 33 0.262131 2 H s
64 0.226143 3 Cl pz 15 -0.123135 1 C px
16 0.116234 1 C py 9 -0.091940 1 C pz
28 -0.086704 1 C dyz 60 -0.082057 3 Cl pz
Vector 17 Occ=0.000000D+00 E= 3.940815D-02
MO Center= 1.6D+00, -1.1D+00, -3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.811731 2 H s 80 -2.132871 4 H s
90 -1.678851 5 H s 15 -1.143467 1 C px
16 -0.509881 1 C py 62 0.208155 3 Cl px
63 0.092818 3 Cl py 7 -0.084631 1 C px
58 -0.075529 3 Cl px 3 -0.069617 1 C px
Vector 18 Occ=0.000000D+00 E= 7.592393D-02
MO Center= 6.3D-01, -1.4D+00, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.937618 1 C s 61 -3.339256 3 Cl s
16 1.868771 1 C py 10 -1.778369 1 C s
33 -0.995484 2 H s 80 -0.995466 4 H s
90 -0.995451 5 H s 15 -0.818574 1 C px
63 0.790238 3 Cl py 12 -0.572646 1 C py
Vector 19 Occ=0.000000D+00 E= 9.539197D-02
MO Center= -5.2D-01, 1.2D+00, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.300495 1 C s 63 1.681787 3 Cl py
59 -0.962375 3 Cl py 33 -0.947242 2 H s
80 -0.947262 4 H s 90 -0.947177 5 H s
62 -0.736679 3 Cl px 10 -0.596147 1 C s
16 -0.567718 1 C py 12 -0.501622 1 C py
Vector 20 Occ=0.000000D+00 E= 1.006366D-01
MO Center= -1.4D-01, -1.2D+00, -5.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.437712 2 H s 80 -3.436936 4 H s
15 -3.357835 1 C px 16 -1.622606 1 C py
32 1.494248 2 H s 79 -1.157270 4 H s
17 1.107683 1 C pz 90 -1.000791 5 H s
58 0.349395 3 Cl px 89 -0.336990 5 H s
Vector 21 Occ=0.000000D+00 E= 1.006369D-01
MO Center= 1.0D+00, -8.1D-01, 3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.546450 5 H s 17 3.697666 1 C pz
80 -3.139918 4 H s 89 1.530835 5 H s
33 -1.406498 2 H s 15 1.208743 1 C px
79 -1.057243 4 H s 32 -0.473591 2 H s
60 -0.384800 3 Cl pz 13 0.322907 1 C pz
Vector 22 Occ=0.000000D+00 E= 1.091866D-01
MO Center= -2.0D-01, 6.4D-01, 8.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.173149 3 Cl pz 17 -1.896465 1 C pz
60 -0.651674 3 Cl pz 79 0.524857 4 H s
89 -0.513168 5 H s 80 0.355627 4 H s
90 -0.347747 5 H s 63 -0.280903 3 Cl py
16 0.245124 1 C py 54 -0.087382 3 Cl pz
Vector 23 Occ=0.000000D+00 E= 1.091873D-01
MO Center= -3.3D-01, 5.8D-01, 8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.010031 3 Cl px 15 -1.753924 1 C px
63 0.869923 3 Cl py 16 -0.759081 1 C py
58 -0.602775 3 Cl px 32 0.599223 2 H s
33 0.405852 2 H s 89 -0.309747 5 H s
79 -0.289461 4 H s 59 -0.260878 3 Cl py
Vector 24 Occ=0.000000D+00 E= 1.335517D-01
MO Center= 7.3D-01, -1.7D+00, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.303400 1 C s 61 -3.235096 3 Cl s
33 -3.082582 2 H s 80 -3.082598 4 H s
90 -3.082587 5 H s 10 -1.956585 1 C s
63 0.938788 3 Cl py 45 -0.770812 3 Cl s
12 0.595909 1 C py 32 -0.566305 2 H s
Vector 25 Occ=0.000000D+00 E= 1.746152D-01
MO Center= 3.3D-02, -7.5D-02, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -15.360504 3 Cl s 14 14.126099 1 C s
63 4.984395 3 Cl py 16 4.939145 1 C py
45 3.945892 3 Cl s 62 -2.183279 3 Cl px
15 -2.164450 1 C px 44 -0.754800 3 Cl s
64 0.682876 3 Cl pz 17 0.676420 1 C pz
Vector 26 Occ=0.000000D+00 E= 1.754965D-01
MO Center= 1.0D+00, -1.2D+00, -9.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.263811 2 H s 90 -4.137215 5 H s
32 -1.964033 2 H s 89 1.905847 5 H s
15 -1.810560 1 C px 11 1.429721 1 C px
17 -1.073571 1 C pz 13 0.847158 1 C pz
16 -0.648370 1 C py 12 0.510250 1 C py
Vector 27 Occ=0.000000D+00 E= 1.754966D-01
MO Center= 2.3D-01, -1.7D+00, 5.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.850328 4 H s 90 -2.534754 5 H s
33 -2.315584 2 H s 79 -2.234284 4 H s
17 -1.903590 1 C pz 13 1.502537 1 C pz
89 1.167619 5 H s 32 1.066654 2 H s
15 0.894825 1 C px 11 -0.706407 1 C px
Vector 28 Occ=0.000000D+00 E= 2.630426D-01
MO Center= 6.0D-01, -1.4D+00, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.465454 1 C s 61 -11.239288 3 Cl s
10 6.517429 1 C s 32 -4.566921 2 H s
79 -4.566905 4 H s 89 -4.566891 5 H s
33 -2.834628 2 H s 80 -2.834595 4 H s
90 -2.834593 5 H s 16 2.587559 1 C py
Vector 29 Occ=0.000000D+00 E= 3.694186D-01
MO Center= 1.5D-01, -2.6D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.661102 5 H s 32 -1.451562 2 H s
15 0.954546 1 C px 17 0.763126 1 C pz
88 -0.682343 5 H s 31 0.596284 2 H s
75 0.499136 3 Cl dyz 62 -0.427556 3 Cl px
72 0.404860 3 Cl dxy 64 -0.341812 3 Cl pz
Vector 30 Occ=0.000000D+00 E= 3.694186D-01
MO Center= 9.6D-02, -3.2D-01, 8.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.797085 4 H s 32 -1.079996 2 H s
17 -0.992386 1 C pz 78 -0.738218 4 H s
89 -0.717104 5 H s 15 0.654504 1 C px
75 -0.627170 3 Cl dyz 31 0.443640 2 H s
64 0.444501 3 Cl pz 16 0.422658 1 C py
Vector 31 Occ=0.000000D+00 E= 4.141698D-01
MO Center= -2.2D-01, 5.0D-01, 6.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.294886 1 C s 61 -5.591333 3 Cl s
63 2.911530 3 Cl py 45 2.496590 3 Cl s
59 -1.978272 3 Cl py 32 -1.606784 2 H s
79 -1.606771 4 H s 89 -1.606781 5 H s
10 1.470341 1 C s 62 -1.275361 3 Cl px
Vector 32 Occ=0.000000D+00 E= 4.503036D-01
MO Center= 1.2D-01, -8.2D-01, -2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.932895 1 C px 33 -1.647108 2 H s
32 -1.423890 2 H s 80 1.234821 4 H s
79 1.067470 4 H s 16 0.925658 1 C py
31 0.773035 2 H s 11 -0.578841 1 C px
78 -0.579538 4 H s 17 -0.576352 1 C pz
Vector 33 Occ=0.000000D+00 E= 4.503041D-01
MO Center= 5.3D-01, -6.7D-01, 4.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.125237 1 C pz 90 1.663901 5 H s
89 1.438431 5 H s 80 -1.189010 4 H s
79 -1.027817 4 H s 88 -0.780916 5 H s
13 -0.636450 1 C pz 15 0.639064 1 C px
73 -0.602194 3 Cl dxz 75 -0.601036 3 Cl dyz
Vector 34 Occ=0.000000D+00 E= 4.596242D-01
MO Center= -1.3D-01, 3.0D-01, 4.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.921980 1 C s 14 8.106321 1 C s
61 -5.998503 3 Cl s 6 -3.694348 1 C s
59 2.700978 3 Cl py 12 2.522904 1 C py
29 -2.081050 1 C dzz 24 -2.015345 1 C dxx
32 -1.938653 2 H s 79 -1.938640 4 H s
Vector 35 Occ=0.000000D+00 E= 4.755071D-01
MO Center= -3.3D-01, 4.6D-01, 5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978638 3 Cl pz 64 -1.310346 3 Cl pz
57 -0.836708 3 Cl pz 13 -0.822803 1 C pz
73 -0.653635 3 Cl dxz 89 -0.656307 5 H s
79 0.628499 4 H s 26 0.254311 1 C dxz
59 -0.210172 3 Cl py 85 0.186667 4 H py
Vector 36 Occ=0.000000D+00 E= 4.755077D-01
MO Center= -1.2D-01, 5.5D-01, 8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.824366 3 Cl px 62 -1.208197 3 Cl px
59 0.805040 3 Cl py 55 -0.771478 3 Cl px
11 -0.758680 1 C px 32 0.741765 2 H s
63 -0.533106 3 Cl py 72 0.433453 3 Cl dxy
79 -0.394995 4 H s 89 -0.346885 5 H s
Vector 37 Occ=0.000000D+00 E= 4.976138D-01
MO Center= -1.2D-01, 1.1D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.001077 3 Cl px 62 -0.739338 3 Cl px
60 -0.669953 3 Cl pz 78 -0.609436 4 H s
31 0.588000 2 H s 73 -0.586038 3 Cl dxz
11 -0.568286 1 C px 59 0.530321 3 Cl py
64 0.494789 3 Cl pz 15 0.483960 1 C px
Vector 38 Occ=0.000000D+00 E= 4.976141D-01
MO Center= 1.5D-02, 1.3D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.120867 3 Cl pz 73 0.915421 3 Cl dxz
64 -0.827806 3 Cl pz 88 -0.691338 5 H s
58 0.674944 3 Cl px 13 -0.636270 1 C pz
17 0.541906 1 C pz 62 -0.498483 3 Cl px
57 -0.469515 3 Cl pz 72 -0.437075 3 Cl dxy
Vector 39 Occ=0.000000D+00 E= 5.356750D-01
MO Center= 6.9D-01, -1.6D+00, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.541053 1 C s 6 -5.606013 1 C s
27 -3.118648 1 C dyy 32 -2.956944 2 H s
79 -2.956948 4 H s 89 -2.956958 5 H s
24 -2.912330 1 C dxx 29 -2.868130 1 C dzz
61 -1.926579 3 Cl s 45 -1.554396 3 Cl s
Vector 40 Occ=0.000000D+00 E= 5.723915D-01
MO Center= 7.9D-01, -1.1D+00, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.437781 1 C px 33 3.224890 2 H s
32 -2.950113 2 H s 90 -2.421594 5 H s
89 2.215512 5 H s 15 -1.482080 1 C px
12 1.351761 1 C py 31 -1.236099 2 H s
13 1.124595 1 C pz 88 0.928191 5 H s
Vector 41 Occ=0.000000D+00 E= 5.723916D-01
MO Center= 2.8D-01, -1.4D+00, 8.4D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.662579 1 C pz 80 3.260018 4 H s
79 -2.982356 4 H s 90 -2.325535 5 H s
89 2.127541 5 H s 17 -1.578967 1 C pz
28 -1.307033 1 C dyz 78 -1.249562 4 H s
33 -0.934417 2 H s 88 0.891377 5 H s
Vector 42 Occ=0.000000D+00 E= 5.759189D-01
MO Center= 2.0D-01, -4.5D-01, -6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.928552 3 Cl s 14 -4.209836 1 C s
61 -4.211885 3 Cl s 44 -4.042105 3 Cl s
10 -3.259605 1 C s 74 -2.327268 3 Cl dyy
71 -2.192590 3 Cl dxx 76 -2.163729 3 Cl dzz
32 2.032000 2 H s 79 2.031881 4 H s
Vector 43 Occ=0.000000D+00 E= 6.814848D-01
MO Center= 2.5D-01, -5.7D-01, -7.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.224629 1 C s 61 -7.946943 3 Cl s
45 6.438107 3 Cl s 10 -4.061071 1 C s
6 2.338785 1 C s 32 -2.314691 2 H s
79 -2.314696 4 H s 89 -2.314696 5 H s
63 2.052069 3 Cl py 16 2.041752 1 C py
Vector 44 Occ=0.000000D+00 E= 7.628929D-01
MO Center= 1.2D-02, -5.7D-01, -2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.174759 1 C pz 75 0.976603 3 Cl dyz
60 -0.897444 3 Cl pz 88 0.664758 5 H s
95 -0.497059 5 H py 17 -0.489576 1 C pz
11 0.454608 1 C px 90 -0.447894 5 H s
64 0.434622 3 Cl pz 94 0.432788 5 H px
Vector 45 Occ=0.000000D+00 E= 7.628941D-01
MO Center= 4.3D-01, -4.4D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.062903 1 C px 58 -0.812004 3 Cl px
38 0.648279 2 H py 31 -0.628655 2 H s
72 0.588913 3 Cl dxy 12 0.524289 1 C py
78 0.522710 4 H s 15 -0.442958 1 C px
71 -0.436810 3 Cl dxx 13 -0.428377 1 C pz
Vector 46 Occ=0.000000D+00 E= 8.448239D-01
MO Center= -5.5D-02, 1.3D-01, 1.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.292884 3 Cl s 14 8.150774 1 C s
61 -5.569728 3 Cl s 10 -4.032252 1 C s
44 -3.508146 3 Cl s 76 -2.280777 3 Cl dzz
63 2.256072 3 Cl py 59 -2.128748 3 Cl py
71 -2.112718 3 Cl dxx 74 -1.328208 3 Cl dyy
Vector 47 Occ=0.000000D+00 E= 8.495694D-01
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.747708 2 H pz 84 -0.611638 4 H px
94 0.584950 5 H px 86 -0.384134 4 H pz
96 -0.363574 5 H pz 95 0.306041 5 H py
85 -0.215300 4 H py 38 -0.090742 2 H py
36 -0.033238 2 H pz 81 0.027189 4 H px
Vector 48 Occ=0.000000D+00 E= 1.061260D+00
MO Center= 4.3D-01, -1.0D+00, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.764346 1 C dyz 88 -2.432566 5 H s
78 2.027545 4 H s 13 -1.924998 1 C pz
26 1.632589 1 C dxz 17 1.021271 1 C pz
90 0.697393 5 H s 89 0.679449 5 H s
80 -0.581273 4 H s 79 -0.566323 4 H s
Vector 49 Occ=0.000000D+00 E= 1.061260D+00
MO Center= 4.7D-01, -1.0D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.574991 2 H s 24 -1.829275 1 C dxx
11 -1.763279 1 C px 78 -1.638241 4 H s
29 1.239883 1 C dzz 15 0.935504 1 C px
88 -0.936768 5 H s 12 -0.809597 1 C py
33 -0.738191 2 H s 32 -0.719282 2 H s
Vector 50 Occ=0.000000D+00 E= 1.098928D+00
MO Center= 5.0D-01, -9.6D-01, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.626702 1 C pz 11 -1.325099 1 C px
78 -0.993621 4 H s 12 -0.940298 1 C py
39 -0.907977 2 H pz 80 0.903926 4 H s
79 -0.787495 4 H s 95 0.681507 5 H py
75 0.677645 3 Cl dyz 17 -0.655639 1 C pz
Vector 51 Occ=0.000000D+00 E= 1.098929D+00
MO Center= 3.8D-01, -1.0D+00, -9.9D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.504373 1 C px 13 1.578579 1 C pz
84 -0.899715 4 H px 12 0.880756 1 C py
31 -0.859705 2 H s 88 0.861273 5 H s
33 0.782077 2 H s 90 -0.783561 5 H s
94 -0.785528 5 H px 32 -0.681322 2 H s
Vector 52 Occ=0.000000D+00 E= 1.134253D+00
MO Center= 5.5D-01, -1.2D+00, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.125422 1 C s 25 -1.626635 1 C dxy
29 -1.325933 1 C dzz 45 -1.180292 3 Cl s
38 1.041227 2 H py 6 -1.002185 1 C s
24 -1.004499 1 C dxx 14 0.979644 1 C s
95 0.932224 5 H py 85 0.886283 4 H py
Vector 53 Occ=0.000000D+00 E= 1.211104D+00
MO Center= 3.9D-01, -9.0D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.748804 1 C s 45 -6.539080 3 Cl s
12 4.021633 1 C py 6 -2.868761 1 C s
14 2.674135 1 C s 29 -2.574247 1 C dzz
24 -2.208188 1 C dxx 59 1.954036 3 Cl py
25 -1.852573 1 C dxy 11 -1.761632 1 C px
Vector 54 Occ=0.000000D+00 E= 1.337872D+00
MO Center= 5.0D-01, -1.1D+00, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.397074 1 C dxz 25 -1.873178 1 C dxy
84 -1.232370 4 H px 39 -1.196275 2 H pz
28 -1.084349 1 C dyz 95 -0.972601 5 H py
88 -0.701371 5 H s 38 0.628819 2 H py
75 -0.628609 3 Cl dyz 86 -0.569090 4 H pz
Vector 55 Occ=0.000000D+00 E= 1.337873D+00
MO Center= 4.3D-01, -1.1D+00, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.301029 1 C dxy 26 2.118194 1 C dxz
29 -1.547372 1 C dzz 94 1.121707 5 H px
27 1.063167 1 C dyy 85 1.057355 4 H py
39 -0.818219 2 H pz 38 -0.771463 2 H py
96 -0.699288 5 H pz 31 -0.613222 2 H s
Vector 56 Occ=0.000000D+00 E= 1.428401D+00
MO Center= 2.8D-01, -1.3D+00, -3.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.970496 5 H s 13 3.621216 1 C pz
28 -2.785980 1 C dyz 78 -2.647292 4 H s
89 2.440376 5 H s 96 2.162708 5 H pz
9 2.126102 1 C pz 90 -1.736185 5 H s
79 -1.627087 4 H s 26 -1.520139 1 C dxz
Vector 57 Occ=0.000000D+00 E= 1.428401D+00
MO Center= 7.9D-01, -1.1D+00, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.820796 2 H s 11 -3.283034 1 C px
78 -3.056317 4 H s 37 -2.413111 2 H px
32 2.348348 2 H s 7 -1.927548 1 C px
79 -1.878494 4 H s 24 -1.824634 1 C dxx
33 -1.670720 2 H s 12 -1.601136 1 C py
Vector 58 Occ=0.000000D+00 E= 1.460308D+00
MO Center= 3.6D-01, -8.3D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.179117 1 C s 6 -8.031415 1 C s
29 -6.128558 1 C dzz 24 -6.041751 1 C dxx
27 -5.636628 1 C dyy 14 -3.704240 1 C s
31 2.717393 2 H s 78 2.717415 4 H s
88 2.717416 5 H s 37 -1.520663 2 H px
Vector 59 Occ=0.000000D+00 E= 1.537776D+00
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.459604 1 C s 14 5.316694 1 C s
32 -2.591376 2 H s 79 -2.591378 4 H s
89 -2.591368 5 H s 6 2.413965 1 C s
31 -2.143432 2 H s 78 -2.143442 4 H s
88 -2.143430 5 H s 61 -2.083475 3 Cl s
Vector 60 Occ=0.000000D+00 E= 1.794528D+00
MO Center= -2.3D-01, 5.2D-01, 7.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 15.584421 3 Cl s 61 -6.242556 3 Cl s
14 6.092072 1 C s 74 -4.991389 3 Cl dyy
71 -4.879152 3 Cl dxx 76 -4.855110 3 Cl dzz
10 -4.047016 1 C s 6 3.244801 1 C s
29 1.981818 1 C dzz 24 1.914165 1 C dxx
Vector 61 Occ=0.000000D+00 E= 2.326833D+00
MO Center= -2.8D-01, 5.5D-01, 7.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.139276 3 Cl pz 54 -1.935603 3 Cl pz
60 -1.216170 3 Cl pz 48 0.753877 3 Cl pz
64 0.565839 3 Cl pz 80 -0.518005 4 H s
90 0.498441 5 H s 26 0.457477 1 C dxz
28 -0.423909 1 C dyz 56 -0.288481 3 Cl py
Vector 62 Occ=0.000000D+00 E= 2.326835D+00
MO Center= -2.1D-01, 5.8D-01, 7.5D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.980198 3 Cl px 52 -1.791668 3 Cl px
58 -1.125731 3 Cl px 56 0.852965 3 Cl py
53 -0.771759 3 Cl py 46 0.697817 3 Cl px
33 -0.586857 2 H s 62 0.523763 3 Cl px
25 -0.492000 1 C dxy 59 -0.484906 3 Cl py
Vector 63 Occ=0.000000D+00 E= 2.393450D+00
MO Center= -1.2D-01, 3.4D-01, 3.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.523592 3 Cl dxz 78 1.071312 4 H s
73 -0.953320 3 Cl dxz 88 -0.940031 5 H s
69 0.829195 3 Cl dyz 17 0.591223 1 C pz
75 -0.563271 3 Cl dyz 13 -0.523348 1 C pz
79 -0.411134 4 H s 77 -0.382618 4 H s
Vector 64 Occ=0.000000D+00 E= 2.393451D+00
MO Center= -1.7D-01, 3.2D-01, 5.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.161242 2 H s 70 0.860629 3 Cl dzz
65 -0.772545 3 Cl dxx 88 -0.694328 5 H s
66 -0.570476 3 Cl dxy 15 0.549629 1 C px
76 -0.548329 3 Cl dzz 71 0.506489 3 Cl dxx
11 -0.486527 1 C px 78 -0.466956 4 H s
Vector 65 Occ=0.000000D+00 E= 2.418640D+00
MO Center= -1.3D-01, 3.0D-01, 4.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.709735 1 C s 14 -2.456420 1 C s
45 -1.867148 3 Cl s 56 -1.852517 3 Cl py
53 1.512553 3 Cl py 59 1.158315 3 Cl py
6 -0.898955 1 C s 27 -0.869372 1 C dyy
55 0.811482 3 Cl px 76 0.769027 3 Cl dzz
Vector 66 Occ=0.000000D+00 E= 2.533853D+00
MO Center= -1.9D-01, 4.6D-01, 6.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.299478 3 Cl dxy 72 -1.108408 3 Cl dxy
68 0.667718 3 Cl dyy 65 -0.659091 3 Cl dxx
74 -0.569715 3 Cl dyy 71 0.563078 3 Cl dxx
31 -0.483813 2 H s 11 -0.449048 1 C px
25 -0.415951 1 C dxy 7 0.373769 1 C px
Vector 67 Occ=0.000000D+00 E= 2.533854D+00
MO Center= -2.1D-01, 4.5D-01, 6.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.624974 3 Cl dyz 75 -1.387335 3 Cl dyz
67 -0.806593 3 Cl dxz 73 0.687005 3 Cl dxz
28 -0.652963 1 C dyz 13 -0.483762 1 C pz
78 -0.439211 4 H s 9 0.402718 1 C pz
88 0.398904 5 H s 68 -0.258997 3 Cl dyy
Vector 68 Occ=0.000000D+00 E= 2.597865D+00
MO Center= 5.0D-01, -9.5D-01, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.614994 4 H s 31 -2.292121 2 H s
11 1.255222 1 C px 77 -1.094170 4 H s
13 -1.012717 1 C pz 30 0.959072 2 H s
37 0.807354 2 H px 86 -0.733588 4 H pz
80 -0.728823 4 H s 12 0.688580 1 C py
Vector 69 Occ=0.000000D+00 E= 2.597866D+00
MO Center= 3.4D-01, -9.5D-01, -3.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.833113 5 H s 31 -1.696180 2 H s
13 1.414972 1 C pz 87 -1.185436 5 H s
78 -1.136935 4 H s 11 1.006132 1 C px
96 0.859091 5 H pz 90 -0.789634 5 H s
17 -0.774448 1 C pz 30 0.709719 2 H s
Vector 70 Occ=0.000000D+00 E= 2.704194D+00
MO Center= -4.8D-02, 1.1D-01, 1.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.580546 3 Cl s 14 -2.532143 1 C s
10 -2.409813 1 C s 76 -1.423389 3 Cl dzz
12 -1.370739 1 C py 71 -1.190931 3 Cl dxx
72 -1.176409 3 Cl dxy 44 -1.167332 3 Cl s
31 -1.110901 2 H s 78 -1.110897 4 H s
Vector 71 Occ=0.000000D+00 E= 3.003953D+00
MO Center= 4.4D-01, -1.0D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.178644 1 C s 31 -3.957438 2 H s
78 -3.957446 4 H s 88 -3.957466 5 H s
14 -3.424090 1 C s 45 -3.321797 3 Cl s
27 2.486262 1 C dyy 24 2.172593 1 C dxx
29 2.105411 1 C dzz 61 1.871897 3 Cl s
Vector 72 Occ=0.000000D+00 E= 3.156126D+00
MO Center= 6.0D-01, -1.1D+00, -2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.550789 2 H s 88 -1.888839 5 H s
11 -1.471316 1 C px 24 -1.137463 1 C dxx
7 -0.977481 1 C px 29 0.825450 1 C dzz
18 0.710642 1 C dxx 78 -0.661958 4 H s
12 -0.581144 1 C py 15 0.570333 1 C px
Vector 73 Occ=0.000000D+00 E= 3.156127D+00
MO Center= 3.8D-01, -1.2D+00, -8.0D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.563234 4 H s 88 -1.854877 5 H s
28 1.837952 1 C dyz 13 -1.568574 1 C pz
22 -1.194757 1 C dyz 9 -1.042089 1 C pz
26 0.850715 1 C dxz 31 -0.708326 2 H s
17 0.608031 1 C pz 77 -0.528324 4 H s
Vector 74 Occ=0.000000D+00 E= 3.315060D+00
MO Center= 4.6D-01, -1.0D+00, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.488196 1 C s 10 -3.125626 1 C s
31 -2.513217 2 H s 78 -2.513171 4 H s
88 -2.513080 5 H s 45 2.496620 3 Cl s
29 2.390122 1 C dzz 8 -2.119401 1 C py
12 -2.073637 1 C py 24 2.045566 1 C dxx
Vector 75 Occ=0.000000D+00 E= 3.338699D+00
MO Center= 4.3D-01, -1.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.769403 1 C dxz 20 -1.241263 1 C dxz
25 -1.066671 1 C dxy 88 -0.874905 5 H s
19 0.844049 1 C dxy 13 -0.769154 1 C pz
22 0.736934 1 C dyz 75 -0.686649 3 Cl dyz
28 -0.668618 1 C dyz 11 -0.447871 1 C px
Vector 76 Occ=0.000000D+00 E= 3.338702D+00
MO Center= 4.7D-01, -1.0D+00, -1.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.236471 1 C dxy 26 1.196607 1 C dxz
19 -1.000529 1 C dxy 20 -0.879797 1 C dxz
29 -0.804098 1 C dzz 78 0.764218 4 H s
31 -0.750817 2 H s 11 0.687680 1 C px
27 0.593546 1 C dyy 23 0.538544 1 C dzz
Vector 77 Occ=0.000000D+00 E= 3.486947D+00
MO Center= 3.2D-01, -7.3D-01, -1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.548704 1 C s 56 -1.460619 3 Cl py
74 1.349281 3 Cl dyy 8 -1.175860 1 C py
44 -1.175373 3 Cl s 53 0.921306 3 Cl py
72 -0.909660 3 Cl dxy 19 0.781748 1 C dxy
32 -0.739023 2 H s 79 -0.739022 4 H s
Vector 78 Occ=0.000000D+00 E= 3.555250D+00
MO Center= 5.2D-01, -1.1D+00, -1.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.623269 2 H s 7 -3.158062 1 C px
88 -2.958638 5 H s 11 -2.171725 1 C px
37 -1.836065 2 H px 96 -1.391637 5 H pz
24 -1.357393 1 C dxx 9 -1.285533 1 C pz
3 1.239163 1 C px 8 -1.207253 1 C py
Vector 79 Occ=0.000000D+00 E= 3.555251D+00
MO Center= 4.3D-01, -1.1D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.800061 4 H s 9 -3.350821 1 C pz
88 -2.475596 5 H s 13 -2.304283 1 C pz
28 2.114504 1 C dyz 86 -1.391888 4 H pz
31 -1.324470 2 H s 5 1.314798 1 C pz
26 1.257416 1 C dxz 85 1.236993 4 H py
Vector 80 Occ=0.000000D+00 E= 3.790764D+00
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.728138 2 H pz 81 -0.595629 4 H px
91 0.569640 5 H px 39 -0.533733 2 H pz
84 0.436604 4 H px 94 -0.417554 5 H px
83 -0.374078 4 H pz 93 -0.354055 5 H pz
92 0.298032 5 H py 86 0.274200 4 H pz
Vector 81 Occ=0.000000D+00 E= 3.931085D+00
MO Center= 8.8D-01, -1.2D+00, -8.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.891578 2 H py 38 -0.777062 2 H py
25 0.561059 1 C dxy 7 -0.541418 1 C px
81 0.521063 4 H px 19 -0.513076 1 C dxy
11 0.469111 1 C px 91 0.448685 5 H px
84 -0.445522 4 H px 94 -0.369019 5 H px
Vector 82 Occ=0.000000D+00 E= 3.931086D+00
MO Center= 2.8D-01, -1.4D+00, -2.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -0.769353 5 H py 28 0.732223 1 C dyz
82 0.631149 4 H py 9 -0.590396 1 C pz
95 0.560168 5 H py 13 0.511553 1 C pz
22 -0.475498 1 C dyz 20 0.470488 1 C dxz
86 -0.443815 4 H pz 85 -0.416629 4 H py
Vector 83 Occ=0.000000D+00 E= 4.086321D+00
MO Center= 2.5D-01, -1.4D+00, -2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.757812 1 C px 25 -0.743741 1 C dxy
19 0.677555 1 C dxy 91 0.617371 5 H px
94 -0.615462 5 H px 84 -0.505444 4 H px
81 0.492619 4 H px 29 0.465244 1 C dzz
83 0.446590 4 H pz 93 -0.444316 5 H pz
Vector 84 Occ=0.000000D+00 E= 4.086322D+00
MO Center= 8.7D-01, -1.2D+00, -6.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.080979 1 C dxz 36 0.896870 2 H pz
39 -0.860741 2 H pz 13 0.827519 1 C pz
20 -0.820036 1 C dxz 81 0.577737 4 H px
84 -0.516002 4 H px 9 -0.469378 1 C pz
22 0.394652 1 C dyz 91 -0.387030 5 H px
Vector 85 Occ=0.000000D+00 E= 4.093510D+00
MO Center= 5.6D-01, -1.3D+00, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.262100 1 C py 44 1.058597 3 Cl s
35 0.741166 2 H py 38 -0.679457 2 H py
95 -0.607609 5 H py 92 0.601209 5 H py
85 -0.577330 4 H py 14 -0.564694 1 C s
11 -0.552855 1 C px 82 0.542227 4 H py
Vector 86 Occ=0.000000D+00 E= 4.432766D+00
MO Center= 4.6D-01, -1.1D+00, -1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.464528 3 Cl s 14 4.327396 1 C s
61 -2.632340 3 Cl s 44 2.168019 3 Cl s
74 -1.881460 3 Cl dyy 71 -1.657706 3 Cl dxx
76 -1.609775 3 Cl dzz 6 1.583199 1 C s
29 1.316890 1 C dzz 43 -1.299366 3 Cl s
Vector 87 Occ=0.000000D+00 E= 4.571831D+00
MO Center= -1.5D-01, 3.5D-01, 4.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.463586 3 Cl s 44 6.446550 3 Cl s
76 -4.023261 3 Cl dzz 71 -3.995125 3 Cl dxx
74 -3.863779 3 Cl dyy 43 -3.504060 3 Cl s
68 -3.053562 3 Cl dyy 65 -3.019234 3 Cl dxx
70 -3.011882 3 Cl dzz 61 -2.732243 3 Cl s
Vector 88 Occ=0.000000D+00 E= 5.040001D+00
MO Center= 7.0D-01, -1.1D+00, -4.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.183286 1 C px 34 0.940836 2 H px
31 -0.898694 2 H s 88 0.850319 5 H s
18 0.765111 1 C dxx 93 0.760836 5 H pz
9 0.666872 1 C pz 23 -0.638411 1 C dzz
32 0.504156 2 H s 20 -0.501160 1 C dxz
Vector 89 Occ=0.000000D+00 E= 5.040002D+00
MO Center= 3.8D-01, -1.3D+00, 8.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.245419 1 C pz 22 -1.209479 1 C dyz
78 -1.009802 4 H s 83 0.818036 4 H pz
20 -0.704956 1 C dxz 82 -0.607615 4 H py
79 0.566482 4 H s 7 -0.552923 1 C px
88 0.546789 5 H s 93 0.511624 5 H pz
Vector 90 Occ=0.000000D+00 E= 8.774395D+00
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.413483 1 C s 6 6.534338 1 C s
18 -3.201732 1 C dxx 21 -3.200910 1 C dyy
23 -3.201908 1 C dzz 27 -2.592576 1 C dyy
24 -2.568640 1 C dxx 29 -2.563513 1 C dzz
2 -1.826748 1 C s 45 -0.885077 3 Cl s
Vector 91 Occ=0.000000D+00 E= 1.438374D+01
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.901703 3 Cl s 45 4.839817 3 Cl s
42 -3.143137 3 Cl s 65 -2.592484 3 Cl dxx
68 -2.597964 3 Cl dyy 70 -2.591311 3 Cl dzz
71 -1.957907 3 Cl dxx 76 -1.962853 3 Cl dzz
74 -1.934815 3 Cl dyy 61 -1.442450 3 Cl s
Vector 92 Occ=0.000000D+00 E= 2.599571D+01
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.391345 3 Cl pz 48 3.361991 3 Cl pz
54 -2.402529 3 Cl pz 57 1.284412 3 Cl pz
49 0.602791 3 Cl px 46 0.597573 3 Cl px
60 -0.584679 3 Cl pz 52 -0.427035 3 Cl px
64 0.287972 3 Cl pz 90 0.257239 5 H s
Vector 93 Occ=0.000000D+00 E= 2.599571D+01
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.107188 3 Cl px 46 3.080294 3 Cl px
52 -2.201224 3 Cl px 50 1.425188 3 Cl py
47 1.412853 3 Cl py 55 1.176793 3 Cl px
53 -1.009646 3 Cl py 56 0.539765 3 Cl py
58 -0.535690 3 Cl px 51 -0.468000 3 Cl pz
Vector 94 Occ=0.000000D+00 E= 2.704890D+01
MO Center= -2.5D-01, 5.6D-01, 7.7D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.228626 3 Cl py 50 3.224400 3 Cl py
53 -2.494348 3 Cl py 56 1.777645 3 Cl py
46 -1.414269 3 Cl px 49 -1.412417 3 Cl px
52 1.092625 3 Cl px 55 -0.778681 3 Cl px
12 0.609468 1 C py 27 0.601693 1 C dyy
Vector 95 Occ=0.000000D+00 E= 3.482050D+01
MO Center= 4.6D-01, -1.0D+00, -1.4D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.662797 1 C s 6 5.555171 1 C s
2 -4.463860 1 C s 27 -2.883143 1 C dyy
24 -2.740127 1 C dxx 21 -2.718634 1 C dyy
29 -2.709490 1 C dzz 18 -2.694143 1 C dxx
23 -2.688897 1 C dzz 1 2.529808 1 C s
Vector 96 Occ=0.000000D+00 E= 2.213709D+02
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.978773 3 Cl s 42 -1.764663 3 Cl s
40 -1.555230 3 Cl s 44 1.099764 3 Cl s
45 1.092044 3 Cl s 43 0.784551 3 Cl s
65 -0.615137 3 Cl dxx 68 -0.616152 3 Cl dyy
70 -0.614920 3 Cl dzz 71 -0.437321 3 Cl dxx
center of mass
--------------
x = -0.06742642 y = 0.15393010 z = 0.02108746
moments of inertia (a.u.)
------------------
115.824085846148 44.875463417729 6.147862553448
44.875463417729 33.035423474108 -14.034918464426
6.147862553448 -14.034918464426 133.558574402836
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.309030 0.050855 0.050855 0.207319
1 0 1 0 -0.705486 -0.116139 -0.116139 -0.473208
1 0 0 1 -0.096650 -0.015903 -0.015903 -0.064845
2 2 0 0 -14.620463 -15.764964 -15.764964 16.909465
2 1 1 0 -0.510476 12.558928 12.558928 -25.628332
2 1 0 1 -0.069936 1.720551 1.720551 -3.511039
2 0 2 0 -13.678708 -38.934340 -38.934340 64.189971
2 0 1 1 0.159656 -3.927836 -3.927836 8.015327
2 0 0 2 -14.822193 -10.801758 -10.801758 6.781323
Line search:
step= 1.00 grad=-5.9D-07 hess= 1.7D-07 energy= -499.934151 mode=accept
new step= 1.00 predicted energy= -499.934151
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.45259646 -1.03322899 -0.14155103
2 H 1.0000 1.53343363 -0.93381565 -0.16806460
3 Cl 17.0000 -0.25727148 0.58732491 0.08046209
4 H 1.0000 0.14874352 -1.65827429 0.69258708
5 H 1.0000 0.08556811 -1.44347068 -1.07738607
Atomic Mass
-----------
C 12.000000
H 1.007825
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 51.3567419775
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2073194725 -0.4732081375 -0.0648446240
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 96
number of shells: 44
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
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.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
H 0.35 45 11.0 434
Cl 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 272
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 *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 115.8
Time prior to 1st pass: 115.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255338
Stack Space remaining (MW): 62.26 62258524
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -499.9341504942 -5.51D+02 4.63D-06 1.73D-07 119.2
d= 0,ls=0.0,diis 2 -499.9341504773 1.69D-08 6.56D-06 3.09D-07 122.4
Total DFT energy = -499.934150477312
One electron energy = -790.326512106423
Coulomb energy = 273.604229134440
Exchange-Corr. energy = -34.568609482807
Nuclear repulsion energy = 51.356741977478
Numeric. integr. density = 25.999999221979
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017208D+02
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.653837 3 Cl s 40 0.411802 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028060D+01
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565114 1 C s 2 0.455471 1 C s
10 0.050912 1 C s 6 0.026429 1 C s
Vector 3 Occ=2.000000D+00 E=-9.529784D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.609949 3 Cl s 42 0.503316 3 Cl s
41 -0.328086 3 Cl s 40 -0.121797 3 Cl s
Vector 4 Occ=2.000000D+00 E=-7.266747D+00
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.118690 3 Cl py 46 -0.490031 3 Cl px
50 0.300374 3 Cl py 48 0.153259 3 Cl pz
49 -0.131576 3 Cl px 53 0.049367 3 Cl py
51 0.041151 3 Cl pz
Vector 5 Occ=2.000000D+00 E=-7.256891D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.859317 3 Cl pz 46 0.845276 3 Cl px
47 0.252539 3 Cl py 51 0.230667 3 Cl pz
49 0.226898 3 Cl px 50 0.067789 3 Cl py
54 0.037029 3 Cl pz 52 0.036424 3 Cl px
Vector 6 Occ=2.000000D+00 E=-7.256891D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.868765 3 Cl pz 46 -0.749544 3 Cl px
47 -0.447351 3 Cl py 51 0.233204 3 Cl pz
49 -0.201201 3 Cl px 50 -0.120083 3 Cl py
54 0.037436 3 Cl pz 52 -0.032299 3 Cl px
Vector 7 Occ=2.000000D+00 E=-8.781672D-01
MO Center= -1.9D-02, 4.4D-02, 6.0D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.599892 3 Cl s 43 -0.333752 3 Cl s
6 0.248162 1 C s 45 0.217185 3 Cl s
42 -0.181202 3 Cl s 2 -0.091385 1 C s
41 0.089102 3 Cl s 56 -0.079051 3 Cl py
74 0.078697 3 Cl dyy 61 0.065183 3 Cl s
Vector 8 Occ=2.000000D+00 E=-6.996626D-01
MO Center= 2.9D-01, -6.6D-01, -9.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.406120 1 C s 44 -0.400868 3 Cl s
43 0.222415 3 Cl s 45 -0.194177 3 Cl s
2 -0.138000 1 C s 42 0.121059 3 Cl s
10 0.119574 1 C s 31 0.100334 2 H s
78 0.100334 4 H s 88 0.100334 5 H s
Vector 9 Occ=2.000000D+00 E=-4.668100D-01
MO Center= 2.6D-01, -1.0D+00, -7.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.279769 1 C pz 78 0.214705 4 H s
5 0.193445 1 C pz 88 -0.180588 5 H s
57 0.171009 3 Cl pz 13 0.165906 1 C pz
77 0.142941 4 H s 87 -0.120227 5 H s
48 -0.105611 3 Cl pz 54 0.074629 3 Cl pz
Vector 10 Occ=2.000000D+00 E=-4.668096D-01
MO Center= 5.9D-01, -8.9D-01, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.260606 1 C px 31 0.228222 2 H s
3 0.180194 1 C px 55 0.159297 3 Cl px
11 0.154542 1 C px 30 0.151940 2 H s
88 -0.143659 5 H s 8 0.107804 1 C py
46 -0.098378 3 Cl px 87 -0.095641 5 H s
Vector 11 Occ=2.000000D+00 E=-4.302542D-01
MO Center= -2.8D-03, 6.5D-03, 8.9D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.394645 3 Cl py 47 -0.249448 3 Cl py
8 -0.231978 1 C py 45 0.186692 3 Cl s
53 0.180156 3 Cl py 55 -0.172869 3 Cl px
59 0.169335 3 Cl py 12 -0.144979 1 C py
4 -0.142281 1 C py 44 0.112736 3 Cl s
Vector 12 Occ=2.000000D+00 E=-3.115828D-01
MO Center= -1.8D-01, 3.4D-01, 3.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.531438 3 Cl pz 60 0.345459 3 Cl pz
48 -0.318609 3 Cl pz 54 0.236064 3 Cl pz
55 0.149570 3 Cl px 88 0.119256 5 H s
9 -0.097655 1 C pz 58 0.097227 3 Cl px
89 0.092285 5 H s 46 -0.089671 3 Cl px
Vector 13 Occ=2.000000D+00 E=-3.115827D-01
MO Center= -1.3D-01, 3.6D-01, 6.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.483904 3 Cl px 58 0.314560 3 Cl px
46 -0.290111 3 Cl px 56 0.230195 3 Cl py
52 0.214950 3 Cl px 59 0.149637 3 Cl py
47 -0.138007 3 Cl py 57 -0.133035 3 Cl pz
31 -0.119298 2 H s 53 0.102252 3 Cl py
Vector 14 Occ=0.000000D+00 E=-4.814595D-03
MO Center= 7.5D-01, -1.7D+00, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.497586 1 C s 61 -1.567210 3 Cl s
33 -1.159528 2 H s 80 -1.159532 4 H s
90 -1.159533 5 H s 10 0.606167 1 C s
63 0.510746 3 Cl py 16 0.419214 1 C py
32 -0.326803 2 H s 79 -0.326804 4 H s
Vector 15 Occ=0.000000D+00 E= 1.921272D-02
MO Center= -1.6D-01, 3.6D-01, 4.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.305359 3 Cl s 16 -1.477930 1 C py
63 -1.108434 3 Cl py 33 -0.682307 2 H s
80 -0.682314 4 H s 90 -0.682302 5 H s
14 -0.659726 1 C s 15 0.647395 1 C px
62 0.485538 3 Cl px 44 0.291156 3 Cl s
Vector 16 Occ=0.000000D+00 E= 3.941226D-02
MO Center= -3.3D-01, -1.9D+00, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -3.434041 5 H s 80 3.167775 4 H s
17 -1.242242 1 C pz 33 0.266264 2 H s
64 0.226194 3 Cl pz 15 -0.124380 1 C px
16 0.115690 1 C py 9 -0.091918 1 C pz
28 -0.086688 1 C dyz 60 -0.082075 3 Cl pz
Vector 17 Occ=0.000000D+00 E= 3.941240D-02
MO Center= 1.6D+00, -1.1D+00, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.811572 2 H s 80 -2.136370 4 H s
90 -1.675191 5 H s 15 -1.143408 1 C px
16 -0.510040 1 C py 62 0.208189 3 Cl px
63 0.092867 3 Cl py 7 -0.084606 1 C px
58 -0.075540 3 Cl px 3 -0.069601 1 C px
Vector 18 Occ=0.000000D+00 E= 7.592870D-02
MO Center= 6.3D-01, -1.4D+00, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.937434 1 C s 61 -3.338827 3 Cl s
16 1.868597 1 C py 10 -1.778581 1 C s
33 -0.995540 2 H s 80 -0.995524 4 H s
90 -0.995510 5 H s 15 -0.818499 1 C px
63 0.790092 3 Cl py 12 -0.572702 1 C py
Vector 19 Occ=0.000000D+00 E= 9.538928D-02
MO Center= -5.2D-01, 1.2D+00, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.300763 1 C s 63 1.681651 3 Cl py
59 -0.962335 3 Cl py 33 -0.947434 2 H s
80 -0.947450 4 H s 90 -0.947364 5 H s
62 -0.736623 3 Cl px 10 -0.596266 1 C s
16 -0.567950 1 C py 12 -0.501587 1 C py
Vector 20 Occ=0.000000D+00 E= 1.006412D-01
MO Center= -1.5D-01, -1.2D+00, -5.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.465221 2 H s 15 -3.381174 1 C px
80 -3.373117 4 H s 16 -1.622591 1 C py
32 1.503295 2 H s 79 -1.135619 4 H s
90 -1.092122 5 H s 17 1.032940 1 C pz
89 -0.367689 5 H s 58 0.351980 3 Cl px
Vector 21 Occ=0.000000D+00 E= 1.006415D-01
MO Center= 1.0D+00, -8.0D-01, 2.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.525485 5 H s 17 3.718869 1 C pz
80 -3.208528 4 H s 89 1.523558 5 H s
33 -1.316922 2 H s 15 1.140809 1 C px
79 -1.080190 4 H s 32 -0.443366 2 H s
60 -0.387179 3 Cl pz 13 0.324720 1 C pz
Vector 22 Occ=0.000000D+00 E= 1.091842D-01
MO Center= -2.0D-01, 6.4D-01, 8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.173344 3 Cl pz 17 -1.897545 1 C pz
60 -0.651621 3 Cl pz 79 0.524464 4 H s
89 -0.514273 5 H s 80 0.356047 4 H s
90 -0.349168 5 H s 63 -0.278720 3 Cl py
16 0.243336 1 C py 54 -0.087378 3 Cl pz
Vector 23 Occ=0.000000D+00 E= 1.091850D-01
MO Center= -3.3D-01, 5.8D-01, 8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.009935 3 Cl px 15 -1.754679 1 C px
63 0.870633 3 Cl py 16 -0.760059 1 C py
58 -0.602643 3 Cl px 32 0.599632 2 H s
33 0.406907 2 H s 89 -0.308656 5 H s
79 -0.290964 4 H s 59 -0.261045 3 Cl py
Vector 24 Occ=0.000000D+00 E= 1.335594D-01
MO Center= 7.3D-01, -1.7D+00, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.303886 1 C s 61 -3.235579 3 Cl s
33 -3.082559 2 H s 80 -3.082578 4 H s
90 -3.082568 5 H s 10 -1.956482 1 C s
63 0.938833 3 Cl py 45 -0.770806 3 Cl s
12 0.595968 1 C py 32 -0.566367 2 H s
Vector 25 Occ=0.000000D+00 E= 1.746146D-01
MO Center= 3.3D-02, -7.5D-02, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -15.360655 3 Cl s 14 14.126409 1 C s
63 4.984469 3 Cl py 16 4.939201 1 C py
45 3.945907 3 Cl s 62 -2.183312 3 Cl px
15 -2.164475 1 C px 44 -0.754795 3 Cl s
64 0.682886 3 Cl pz 17 0.676429 1 C pz
Vector 26 Occ=0.000000D+00 E= 1.755092D-01
MO Center= 7.9D-01, -1.3D+00, -1.0D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.505028 5 H s 33 -3.812387 2 H s
89 -2.075503 5 H s 32 1.756277 2 H s
15 1.633744 1 C px 17 1.378949 1 C pz
11 -1.290291 1 C px 13 -1.088338 1 C pz
80 -0.692716 4 H s 16 0.528970 1 C py
Vector 27 Occ=0.000000D+00 E= 1.755093D-01
MO Center= 4.8D-01, -1.6D+00, 6.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.802052 4 H s 33 -3.000936 2 H s
79 -2.212295 4 H s 90 -1.801141 5 H s
17 -1.695313 1 C pz 32 1.382494 2 H s
13 1.338346 1 C pz 15 1.187093 1 C px
11 -0.937320 1 C px 89 0.829762 5 H s
Vector 28 Occ=0.000000D+00 E= 2.630498D-01
MO Center= 6.0D-01, -1.4D+00, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.465201 1 C s 61 -11.239137 3 Cl s
10 6.517789 1 C s 32 -4.567006 2 H s
79 -4.566989 4 H s 89 -4.566974 5 H s
33 -2.834576 2 H s 80 -2.834544 4 H s
90 -2.834541 5 H s 16 2.587511 1 C py
Vector 29 Occ=0.000000D+00 E= 3.694202D-01
MO Center= 1.1D-01, -2.8D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.770608 5 H s 32 -1.207095 2 H s
17 0.945535 1 C pz 15 0.804857 1 C px
88 -0.727333 5 H s 75 0.614188 3 Cl dyz
79 -0.563480 4 H s 31 0.495867 2 H s
64 -0.423526 3 Cl pz 62 -0.360518 3 Cl px
Vector 30 Occ=0.000000D+00 E= 3.694203D-01
MO Center= 1.4D-01, -3.0D-01, 8.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.719168 4 H s 32 -1.347584 2 H s
15 0.831560 1 C px 17 -0.820286 1 C pz
78 -0.706216 4 H s 31 0.553568 2 H s
75 -0.515144 3 Cl dyz 16 0.476638 1 C py
62 -0.372481 3 Cl px 89 -0.371592 5 H s
Vector 31 Occ=0.000000D+00 E= 4.141694D-01
MO Center= -2.2D-01, 5.0D-01, 6.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.292774 1 C s 61 -5.589628 3 Cl s
63 2.911226 3 Cl py 45 2.496393 3 Cl s
59 -1.978828 3 Cl py 32 -1.606356 2 H s
79 -1.606344 4 H s 89 -1.606354 5 H s
10 1.468062 1 C s 62 -1.275227 3 Cl px
Vector 32 Occ=0.000000D+00 E= 4.503101D-01
MO Center= 1.2D-01, -8.2D-01, -2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.935092 1 C px 33 -1.648714 2 H s
32 -1.425252 2 H s 80 1.230512 4 H s
79 1.063727 4 H s 16 0.925578 1 C py
31 0.773756 2 H s 11 -0.579530 1 C px
78 -0.577493 4 H s 17 -0.568743 1 C pz
Vector 33 Occ=0.000000D+00 E= 4.503106D-01
MO Center= 5.4D-01, -6.7D-01, 3.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.127202 1 C pz 90 1.662340 5 H s
89 1.437057 5 H s 80 -1.193353 4 H s
79 -1.031553 4 H s 88 -0.780151 5 H s
13 -0.637073 1 C pz 15 0.632139 1 C px
73 -0.602942 3 Cl dxz 75 -0.601935 3 Cl dyz
Vector 34 Occ=0.000000D+00 E= 4.596236D-01
MO Center= -1.3D-01, 3.0D-01, 4.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.921909 1 C s 14 8.108637 1 C s
61 -6.000283 3 Cl s 6 -3.694367 1 C s
59 2.700468 3 Cl py 12 2.522771 1 C py
29 -2.081076 1 C dzz 24 -2.015378 1 C dxx
32 -1.938915 2 H s 79 -1.938900 4 H s
Vector 35 Occ=0.000000D+00 E= 4.755031D-01
MO Center= -3.3D-01, 4.6D-01, 5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978667 3 Cl pz 64 -1.310281 3 Cl pz
57 -0.836744 3 Cl pz 13 -0.822448 1 C pz
73 -0.653520 3 Cl dxz 89 -0.656310 5 H s
79 0.628614 4 H s 26 0.254330 1 C dxz
59 -0.210299 3 Cl py 85 0.186626 4 H py
Vector 36 Occ=0.000000D+00 E= 4.755037D-01
MO Center= -1.2D-01, 5.5D-01, 8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.824406 3 Cl px 62 -1.208147 3 Cl px
59 0.805018 3 Cl py 55 -0.771517 3 Cl px
11 -0.758360 1 C px 32 0.741830 2 H s
63 -0.533056 3 Cl py 72 0.433443 3 Cl dxy
79 -0.394934 4 H s 89 -0.347019 5 H s
Vector 37 Occ=0.000000D+00 E= 4.976077D-01
MO Center= -1.2D-01, 1.1D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.003950 3 Cl px 62 -0.741528 3 Cl px
60 -0.665197 3 Cl pz 78 -0.608194 4 H s
31 0.589690 2 H s 73 -0.582101 3 Cl dxz
11 -0.570049 1 C px 59 0.530929 3 Cl py
64 0.491322 3 Cl pz 15 0.485688 1 C px
Vector 38 Occ=0.000000D+00 E= 4.976080D-01
MO Center= 1.6D-02, 1.3D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.123718 3 Cl pz 73 0.917797 3 Cl dxz
64 -0.829987 3 Cl pz 88 -0.691597 5 H s
58 0.670697 3 Cl px 13 -0.638035 1 C pz
17 0.543665 1 C pz 62 -0.495392 3 Cl px
57 -0.470679 3 Cl pz 72 -0.435112 3 Cl dxy
Vector 39 Occ=0.000000D+00 E= 5.356872D-01
MO Center= 6.9D-01, -1.6D+00, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.541327 1 C s 6 -5.606149 1 C s
27 -3.118726 1 C dyy 32 -2.956881 2 H s
79 -2.956888 4 H s 89 -2.956900 5 H s
24 -2.912420 1 C dxx 29 -2.868221 1 C dzz
61 -1.926142 3 Cl s 45 -1.554820 3 Cl s
Vector 40 Occ=0.000000D+00 E= 5.724106D-01
MO Center= 7.8D-01, -1.1D+00, -3.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.401257 1 C px 33 3.185233 2 H s
32 -2.913884 2 H s 90 -2.511888 5 H s
89 2.298175 5 H s 15 -1.466310 1 C px
12 1.315971 1 C py 13 1.269017 1 C pz
31 -1.220957 2 H s 88 0.962848 5 H s
Vector 41 Occ=0.000000D+00 E= 5.724107D-01
MO Center= 2.9D-01, -1.4D+00, 3.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.615136 1 C pz 80 3.289251 4 H s
79 -3.009168 4 H s 90 -2.227606 5 H s
89 2.037985 5 H s 17 -1.558486 1 C pz
28 -1.294669 1 C dyz 78 -1.260828 4 H s
33 -1.061590 2 H s 11 -0.989486 1 C px
Vector 42 Occ=0.000000D+00 E= 5.759222D-01
MO Center= 2.0D-01, -4.5D-01, -6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.929017 3 Cl s 14 -4.209235 1 C s
61 -4.212162 3 Cl s 44 -4.042236 3 Cl s
10 -3.260176 1 C s 74 -2.327281 3 Cl dyy
71 -2.192641 3 Cl dxx 76 -2.163788 3 Cl dzz
32 2.031892 2 H s 79 2.031760 4 H s
Vector 43 Occ=0.000000D+00 E= 6.814919D-01
MO Center= 2.5D-01, -5.7D-01, -7.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.224444 1 C s 61 -7.946508 3 Cl s
45 6.437417 3 Cl s 10 -4.060856 1 C s
6 2.338809 1 C s 32 -2.314794 2 H s
79 -2.314799 4 H s 89 -2.314799 5 H s
63 2.051959 3 Cl py 16 2.041652 1 C py
Vector 44 Occ=0.000000D+00 E= 7.628947D-01
MO Center= 8.6D-03, -5.8D-01, -2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.179371 1 C pz 75 0.980012 3 Cl dyz
60 -0.900879 3 Cl pz 88 0.663617 5 H s
95 -0.495739 5 H py 17 -0.491481 1 C pz
90 -0.447141 5 H s 11 0.443197 1 C px
64 0.436282 3 Cl pz 94 0.432864 5 H px
Vector 45 Occ=0.000000D+00 E= 7.628960D-01
MO Center= 4.4D-01, -4.4D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.067795 1 C px 58 -0.815662 3 Cl px
38 0.651043 2 H py 31 -0.631235 2 H s
72 0.592073 3 Cl dxy 12 0.524705 1 C py
78 0.518153 4 H s 15 -0.444981 1 C px
71 -0.438672 3 Cl dxx 33 0.425324 2 H s
Vector 46 Occ=0.000000D+00 E= 8.448232D-01
MO Center= -5.5D-02, 1.3D-01, 1.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.292963 3 Cl s 14 8.150948 1 C s
61 -5.569793 3 Cl s 10 -4.032362 1 C s
44 -3.508160 3 Cl s 76 -2.280785 3 Cl dzz
63 2.256096 3 Cl py 59 -2.128761 3 Cl py
71 -2.112722 3 Cl dxx 74 -1.328199 3 Cl dyy
Vector 47 Occ=0.000000D+00 E= 8.495838D-01
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.747708 2 H pz 84 -0.611638 4 H px
94 0.584950 5 H px 86 -0.384135 4 H pz
96 -0.363574 5 H pz 95 0.306042 5 H py
85 -0.215300 4 H py 38 -0.090742 2 H py
36 -0.033239 2 H pz 81 0.027190 4 H px
Vector 48 Occ=0.000000D+00 E= 1.061278D+00
MO Center= 4.3D-01, -1.0D+00, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.765517 1 C dyz 88 -2.430775 5 H s
78 2.030570 4 H s 13 -1.925487 1 C pz
26 1.632521 1 C dxz 17 1.021516 1 C pz
90 0.696870 5 H s 89 0.678958 5 H s
80 -0.582131 4 H s 79 -0.567176 4 H s
Vector 49 Occ=0.000000D+00 E= 1.061279D+00
MO Center= 4.7D-01, -1.0D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.575704 2 H s 24 -1.829685 1 C dxx
11 -1.763911 1 C px 78 -1.634427 4 H s
29 1.240777 1 C dzz 88 -0.941294 5 H s
15 0.935827 1 C px 12 -0.809381 1 C py
33 -0.738384 2 H s 32 -0.719491 2 H s
Vector 50 Occ=0.000000D+00 E= 1.098937D+00
MO Center= 5.0D-01, -9.6D-01, -2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.615256 1 C pz 11 -1.342991 1 C px
78 -0.993525 4 H s 12 -0.946567 1 C py
39 -0.903452 2 H pz 80 0.903856 4 H s
79 -0.787446 4 H s 95 0.679474 5 H py
75 0.674133 3 Cl dyz 17 -0.652771 1 C pz
Vector 51 Occ=0.000000D+00 E= 1.098938D+00
MO Center= 3.8D-01, -1.0D+00, -8.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.494751 1 C px 13 1.597335 1 C pz
84 -0.896868 4 H px 12 0.873971 1 C py
88 0.864751 5 H s 31 -0.856060 2 H s
90 -0.786740 5 H s 33 0.778776 2 H s
94 -0.781635 5 H px 89 0.685450 5 H s
Vector 52 Occ=0.000000D+00 E= 1.134265D+00
MO Center= 5.5D-01, -1.2D+00, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.125053 1 C s 25 -1.626621 1 C dxy
29 -1.325845 1 C dzz 45 -1.179937 3 Cl s
38 1.041242 2 H py 6 -1.002062 1 C s
24 -1.004414 1 C dxx 14 0.979753 1 C s
95 0.932229 5 H py 85 0.886285 4 H py
Vector 53 Occ=0.000000D+00 E= 1.211119D+00
MO Center= 3.9D-01, -9.0D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.748408 1 C s 45 -6.538676 3 Cl s
12 4.021555 1 C py 6 -2.868579 1 C s
14 2.674358 1 C s 29 -2.574135 1 C dzz
24 -2.208071 1 C dxx 59 1.954002 3 Cl py
25 -1.852603 1 C dxy 11 -1.761598 1 C px
Vector 54 Occ=0.000000D+00 E= 1.337890D+00
MO Center= 5.0D-01, -1.1D+00, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.388883 1 C dxz 25 -1.882048 1 C dxy
84 -1.233290 4 H px 39 -1.193109 2 H pz
28 -1.084589 1 C dyz 95 -0.974925 5 H py
88 -0.701385 5 H s 38 0.631791 2 H py
75 -0.627325 3 Cl dyz 29 0.569805 1 C dzz
Vector 55 Occ=0.000000D+00 E= 1.337890D+00
MO Center= 4.3D-01, -1.1D+00, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.293801 1 C dxy 26 2.131286 1 C dxz
29 -1.545185 1 C dzz 94 1.123417 5 H px
27 1.061401 1 C dyy 85 1.057910 4 H py
39 -0.822825 2 H pz 38 -0.769035 2 H py
96 -0.699864 5 H pz 31 -0.611881 2 H s
Vector 56 Occ=0.000000D+00 E= 1.428425D+00
MO Center= 2.7D-01, -1.3D+00, -3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.926901 5 H s 13 3.676655 1 C pz
28 -2.841048 1 C dyz 78 -2.798193 4 H s
89 2.413521 5 H s 9 2.158690 1 C pz
96 2.132999 5 H pz 79 -1.719790 4 H s
90 -1.717087 5 H s 26 -1.529058 1 C dxz
Vector 57 Occ=0.000000D+00 E= 1.428425D+00
MO Center= 8.1D-01, -1.1D+00, 1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.882750 2 H s 11 -3.343490 1 C px
78 -2.918855 4 H s 37 -2.451761 2 H px
32 2.386365 2 H s 7 -1.963079 1 C px
24 -1.851371 1 C dxx 79 -1.793963 4 H s
33 -1.697775 2 H s 12 -1.602375 1 C py
Vector 58 Occ=0.000000D+00 E= 1.460330D+00
MO Center= 3.6D-01, -8.3D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.178666 1 C s 6 -8.031539 1 C s
29 -6.128602 1 C dzz 24 -6.041773 1 C dxx
27 -5.636556 1 C dyy 14 -3.704471 1 C s
31 2.717533 2 H s 78 2.717558 4 H s
88 2.717560 5 H s 37 -1.520762 2 H px
Vector 59 Occ=0.000000D+00 E= 1.537796D+00
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.460459 1 C s 14 5.316264 1 C s
32 -2.591359 2 H s 79 -2.591359 4 H s
89 -2.591349 5 H s 6 2.413439 1 C s
31 -2.143248 2 H s 78 -2.143255 4 H s
88 -2.143243 5 H s 61 -2.083284 3 Cl s
Vector 60 Occ=0.000000D+00 E= 1.794516D+00
MO Center= -2.3D-01, 5.2D-01, 7.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 15.584472 3 Cl s 61 -6.242625 3 Cl s
14 6.092160 1 C s 74 -4.991347 3 Cl dyy
71 -4.879128 3 Cl dxx 76 -4.855089 3 Cl dzz
10 -4.046930 1 C s 6 3.244894 1 C s
29 1.981871 1 C dzz 24 1.914204 1 C dxx
Vector 61 Occ=0.000000D+00 E= 2.326811D+00
MO Center= -2.8D-01, 5.5D-01, 7.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.139356 3 Cl pz 54 -1.935669 3 Cl pz
60 -1.216250 3 Cl pz 48 0.753900 3 Cl pz
64 0.565881 3 Cl pz 80 -0.517773 4 H s
90 0.498630 5 H s 26 0.457462 1 C dxz
28 -0.423929 1 C dyz 56 -0.287870 3 Cl py
Vector 62 Occ=0.000000D+00 E= 2.326813D+00
MO Center= -2.1D-01, 5.8D-01, 7.5D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.980195 3 Cl px 52 -1.791660 3 Cl px
58 -1.125761 3 Cl px 56 0.853174 3 Cl py
53 -0.771945 3 Cl py 46 0.697811 3 Cl px
33 -0.586832 2 H s 62 0.523781 3 Cl px
25 -0.491951 1 C dxy 59 -0.485038 3 Cl py
Vector 63 Occ=0.000000D+00 E= 2.393431D+00
MO Center= -1.2D-01, 3.4D-01, 3.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.523629 3 Cl dxz 78 1.071169 4 H s
73 -0.953363 3 Cl dxz 88 -0.939840 5 H s
69 0.829242 3 Cl dyz 17 0.591166 1 C pz
75 -0.563306 3 Cl dyz 13 -0.523244 1 C pz
79 -0.411124 4 H s 77 -0.382550 4 H s
Vector 64 Occ=0.000000D+00 E= 2.393432D+00
MO Center= -1.7D-01, 3.2D-01, 5.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.161048 2 H s 70 0.860657 3 Cl dzz
65 -0.772568 3 Cl dxx 88 -0.694273 5 H s
66 -0.570494 3 Cl dxy 15 0.549578 1 C px
76 -0.548357 3 Cl dzz 71 0.506512 3 Cl dxx
11 -0.486432 1 C px 78 -0.466818 4 H s
Vector 65 Occ=0.000000D+00 E= 2.418623D+00
MO Center= -1.3D-01, 3.0D-01, 4.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.709965 1 C s 14 -2.456333 1 C s
45 -1.867809 3 Cl s 56 -1.852528 3 Cl py
53 1.512532 3 Cl py 59 1.158393 3 Cl py
6 -0.899048 1 C s 27 -0.869439 1 C dyy
55 0.811487 3 Cl px 76 0.769258 3 Cl dzz
Vector 66 Occ=0.000000D+00 E= 2.533833D+00
MO Center= -1.9D-01, 4.6D-01, 6.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.299515 3 Cl dxy 72 -1.108466 3 Cl dxy
68 0.667639 3 Cl dyy 65 -0.659060 3 Cl dxx
74 -0.569662 3 Cl dyy 71 0.563070 3 Cl dxx
31 -0.483579 2 H s 11 -0.449186 1 C px
25 -0.415996 1 C dxy 7 0.373702 1 C px
Vector 67 Occ=0.000000D+00 E= 2.533833D+00
MO Center= -2.1D-01, 4.5D-01, 6.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.624867 3 Cl dyz 75 -1.387285 3 Cl dyz
67 -0.806687 3 Cl dxz 73 0.687096 3 Cl dxz
28 -0.652948 1 C dyz 13 -0.483901 1 C pz
78 -0.439077 4 H s 9 0.402639 1 C pz
88 0.398634 5 H s 68 -0.259209 3 Cl dyy
Vector 68 Occ=0.000000D+00 E= 2.597878D+00
MO Center= 4.8D-01, -9.6D-01, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.651316 4 H s 31 -2.234904 2 H s
11 1.221291 1 C px 77 -1.109354 4 H s
13 -1.058981 1 C pz 30 0.935119 2 H s
37 0.787556 2 H px 80 -0.738939 4 H s
86 -0.739171 4 H pz 12 0.680055 1 C py
Vector 69 Occ=0.000000D+00 E= 2.597880D+00
MO Center= 3.5D-01, -9.5D-01, -3.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.821050 5 H s 31 -1.771154 2 H s
13 1.380739 1 C pz 87 -1.180373 5 H s
11 1.047116 1 C px 78 -1.049896 4 H s
96 0.859442 5 H pz 90 -0.786263 5 H s
17 -0.755733 1 C pz 30 0.741081 2 H s
Vector 70 Occ=0.000000D+00 E= 2.704186D+00
MO Center= -4.8D-02, 1.1D-01, 1.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.580403 3 Cl s 14 -2.532274 1 C s
10 -2.409685 1 C s 76 -1.423322 3 Cl dzz
12 -1.370797 1 C py 71 -1.190862 3 Cl dxx
72 -1.176418 3 Cl dxy 44 -1.167327 3 Cl s
31 -1.110913 2 H s 78 -1.110908 4 H s
Vector 71 Occ=0.000000D+00 E= 3.003974D+00
MO Center= 4.4D-01, -1.0D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.178690 1 C s 31 -3.957482 2 H s
78 -3.957490 4 H s 88 -3.957510 5 H s
14 -3.424136 1 C s 45 -3.321642 3 Cl s
27 2.486276 1 C dyy 24 2.172623 1 C dxx
29 2.105446 1 C dzz 61 1.871869 3 Cl s
Vector 72 Occ=0.000000D+00 E= 3.156161D+00
MO Center= 6.0D-01, -1.1D+00, -2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.531660 2 H s 88 -1.935938 5 H s
11 -1.461843 1 C px 24 -1.128060 1 C dxx
7 -0.971188 1 C px 29 0.824556 1 C dzz
18 0.704887 1 C dxx 78 -0.595727 4 H s
12 -0.571483 1 C py 15 0.566654 1 C px
Vector 73 Occ=0.000000D+00 E= 3.156161D+00
MO Center= 3.8D-01, -1.2D+00, -7.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.579382 4 H s 28 1.827249 1 C dyz
88 -1.805594 5 H s 13 -1.556118 1 C pz
22 -1.187253 1 C dyz 9 -1.033815 1 C pz
26 0.839465 1 C dxz 31 -0.773757 2 H s
17 0.603196 1 C pz 77 -0.531644 4 H s
Vector 74 Occ=0.000000D+00 E= 3.315103D+00
MO Center= 4.6D-01, -1.0D+00, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.488128 1 C s 10 -3.125599 1 C s
31 -2.513162 2 H s 78 -2.513116 4 H s
88 -2.513025 5 H s 45 2.496502 3 Cl s
29 2.390080 1 C dzz 8 -2.119387 1 C py
12 -2.073605 1 C py 24 2.045529 1 C dxx
Vector 75 Occ=0.000000D+00 E= 3.338736D+00
MO Center= 4.3D-01, -1.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.771762 1 C dxz 20 -1.243007 1 C dxz
25 -1.064161 1 C dxy 88 -0.874897 5 H s
19 0.842028 1 C dxy 13 -0.770023 1 C pz
22 0.737301 1 C dyz 75 -0.687397 3 Cl dyz
28 -0.668686 1 C dyz 11 -0.446478 1 C px
Vector 76 Occ=0.000000D+00 E= 3.338738D+00
MO Center= 4.7D-01, -1.0D+00, -1.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.238586 1 C dxy 26 1.193021 1 C dxz
19 -1.002214 1 C dxy 20 -0.877288 1 C dxz
29 -0.804689 1 C dzz 78 0.763333 4 H s
31 -0.751691 2 H s 11 0.688561 1 C px
27 0.594072 1 C dyy 23 0.538841 1 C dzz
Vector 77 Occ=0.000000D+00 E= 3.486978D+00
MO Center= 3.2D-01, -7.3D-01, -1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.548634 1 C s 56 -1.460543 3 Cl py
74 1.349313 3 Cl dyy 8 -1.175878 1 C py
44 -1.175406 3 Cl s 53 0.921260 3 Cl py
72 -0.909616 3 Cl dxy 19 0.781762 1 C dxy
32 -0.739018 2 H s 79 -0.739017 4 H s
Vector 78 Occ=0.000000D+00 E= 3.555298D+00
MO Center= 5.2D-01, -1.1D+00, -1.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.617546 2 H s 7 -3.153657 1 C px
88 -2.969165 5 H s 11 -2.168704 1 C px
37 -1.833101 2 H px 96 -1.395580 5 H pz
24 -1.355022 1 C dxx 9 -1.299828 1 C pz
3 1.237443 1 C px 8 -1.203365 1 C py
Vector 79 Occ=0.000000D+00 E= 3.555299D+00
MO Center= 4.3D-01, -1.1D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.802835 4 H s 9 -3.345270 1 C pz
88 -2.462911 5 H s 13 -2.300474 1 C pz
28 2.111990 1 C dyz 86 -1.393726 4 H pz
31 -1.339929 2 H s 5 1.312629 1 C pz
26 1.254485 1 C dxz 85 1.237435 4 H py
Vector 80 Occ=0.000000D+00 E= 3.790782D+00
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.728138 2 H pz 81 -0.595629 4 H px
91 0.569640 5 H px 39 -0.533732 2 H pz
84 0.436604 4 H px 94 -0.417553 5 H px
83 -0.374078 4 H pz 93 -0.354055 5 H pz
92 0.298032 5 H py 86 0.274200 4 H pz
Vector 81 Occ=0.000000D+00 E= 3.931108D+00
MO Center= 8.8D-01, -1.2D+00, -7.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.890519 2 H py 38 -0.776041 2 H py
25 0.559144 1 C dxy 7 -0.540215 1 C px
81 0.523212 4 H px 19 -0.511169 1 C dxy
11 0.468012 1 C px 84 -0.448385 4 H px
91 0.444533 5 H px 94 -0.364334 5 H px
Vector 82 Occ=0.000000D+00 E= 3.931108D+00
MO Center= 2.8D-01, -1.4D+00, -2.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -0.771161 5 H py 28 0.731660 1 C dyz
82 0.626610 4 H py 9 -0.589502 1 C pz
95 0.561548 5 H py 13 0.510715 1 C pz
22 -0.475576 1 C dyz 20 0.468808 1 C dxz
86 -0.441567 4 H pz 85 -0.413677 4 H py
Vector 83 Occ=0.000000D+00 E= 4.086346D+00
MO Center= 2.5D-01, -1.4D+00, -2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.760288 1 C px 25 -0.748184 1 C dxy
19 0.681392 1 C dxy 91 0.610645 5 H px
94 -0.610000 5 H px 84 -0.514185 4 H px
81 0.502413 4 H px 29 0.465385 1 C dzz
83 0.449858 4 H pz 93 -0.442868 5 H pz
Vector 84 Occ=0.000000D+00 E= 4.086346D+00
MO Center= 8.7D-01, -1.2D+00, -7.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.084729 1 C dxz 36 0.899705 2 H pz
39 -0.863590 2 H pz 13 0.829430 1 C pz
20 -0.823330 1 C dxz 81 0.569224 4 H px
84 -0.507281 4 H px 9 -0.470506 1 C pz
91 -0.397537 5 H px 22 0.393581 1 C dyz
Vector 85 Occ=0.000000D+00 E= 4.093528D+00
MO Center= 5.6D-01, -1.3D+00, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.262075 1 C py 44 1.058643 3 Cl s
35 0.741165 2 H py 38 -0.679452 2 H py
95 -0.607604 5 H py 92 0.601204 5 H py
85 -0.577327 4 H py 14 -0.564682 1 C s
11 -0.552847 1 C px 82 0.542222 4 H py
Vector 86 Occ=0.000000D+00 E= 4.432787D+00
MO Center= 4.6D-01, -1.1D+00, -1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.465782 3 Cl s 14 4.327531 1 C s
61 -2.632657 3 Cl s 44 2.168757 3 Cl s
74 -1.881907 3 Cl dyy 71 -1.658176 3 Cl dxx
76 -1.610251 3 Cl dzz 6 1.583306 1 C s
29 1.316942 1 C dzz 43 -1.299773 3 Cl s
Vector 87 Occ=0.000000D+00 E= 4.571818D+00
MO Center= -1.5D-01, 3.5D-01, 4.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.463115 3 Cl s 44 6.446270 3 Cl s
76 -4.023081 3 Cl dzz 71 -3.994938 3 Cl dxx
74 -3.863556 3 Cl dyy 43 -3.503907 3 Cl s
68 -3.053434 3 Cl dyy 65 -3.019097 3 Cl dxx
70 -3.011743 3 Cl dzz 61 -2.731961 3 Cl s
Vector 88 Occ=0.000000D+00 E= 5.040034D+00
MO Center= 6.7D-01, -1.1D+00, -4.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.158580 1 C px 34 0.919323 2 H px
31 -0.878085 2 H s 88 0.872910 5 H s
93 0.782002 5 H pz 18 0.746110 1 C dxx
9 0.719491 1 C pz 23 -0.630016 1 C dzz
22 -0.551290 1 C dyz 20 -0.530834 1 C dxz
Vector 89 Occ=0.000000D+00 E= 5.040035D+00
MO Center= 4.0D-01, -1.3D+00, 1.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.215786 1 C pz 22 -1.187011 1 C dyz
78 -1.010946 4 H s 83 0.818108 4 H pz
20 -0.682900 1 C dxz 82 -0.608779 4 H py
7 -0.602990 1 C px 79 0.567118 4 H s
34 -0.522935 2 H px 88 0.509950 5 H s
Vector 90 Occ=0.000000D+00 E= 8.774453D+00
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.413493 1 C s 6 6.534345 1 C s
18 -3.201733 1 C dxx 21 -3.200912 1 C dyy
23 -3.201909 1 C dzz 27 -2.592579 1 C dyy
24 -2.568641 1 C dxx 29 -2.563514 1 C dzz
2 -1.826751 1 C s 45 -0.885072 3 Cl s
Vector 91 Occ=0.000000D+00 E= 1.438370D+01
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.901710 3 Cl s 45 4.839826 3 Cl s
42 -3.143136 3 Cl s 65 -2.592488 3 Cl dxx
68 -2.597968 3 Cl dyy 70 -2.591314 3 Cl dzz
71 -1.957910 3 Cl dxx 76 -1.962857 3 Cl dzz
74 -1.934819 3 Cl dyy 61 -1.442453 3 Cl s
Vector 92 Occ=0.000000D+00 E= 2.599567D+01
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.391449 3 Cl pz 48 3.362094 3 Cl pz
54 -2.402603 3 Cl pz 57 1.284452 3 Cl pz
49 0.602102 3 Cl px 46 0.596890 3 Cl px
60 -0.584697 3 Cl pz 52 -0.426547 3 Cl px
64 0.287981 3 Cl pz 90 0.257217 5 H s
Vector 93 Occ=0.000000D+00 E= 2.599567D+01
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.107321 3 Cl px 46 3.080426 3 Cl px
52 -2.201319 3 Cl px 50 1.425144 3 Cl py
47 1.412809 3 Cl py 55 1.176844 3 Cl px
53 -1.009614 3 Cl py 56 0.539748 3 Cl py
58 -0.535713 3 Cl px 51 -0.467247 3 Cl pz
Vector 94 Occ=0.000000D+00 E= 2.704886D+01
MO Center= -2.5D-01, 5.6D-01, 7.7D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.228627 3 Cl py 50 3.224400 3 Cl py
53 -2.494349 3 Cl py 56 1.777646 3 Cl py
46 -1.414269 3 Cl px 49 -1.412417 3 Cl px
52 1.092625 3 Cl px 55 -0.778681 3 Cl px
12 0.609469 1 C py 27 0.601695 1 C dyy
Vector 95 Occ=0.000000D+00 E= 3.482057D+01
MO Center= 4.6D-01, -1.0D+00, -1.4D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.662790 1 C s 6 5.555168 1 C s
2 -4.463859 1 C s 27 -2.883141 1 C dyy
24 -2.740125 1 C dxx 21 -2.718632 1 C dyy
29 -2.709488 1 C dzz 18 -2.694141 1 C dxx
23 -2.688895 1 C dzz 1 2.529809 1 C s
Vector 96 Occ=0.000000D+00 E= 2.213709D+02
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.978773 3 Cl s 42 -1.764663 3 Cl s
40 -1.555230 3 Cl s 44 1.099764 3 Cl s
45 1.092044 3 Cl s 43 0.784551 3 Cl s
65 -0.615138 3 Cl dxx 68 -0.616152 3 Cl dyy
70 -0.614920 3 Cl dzz 71 -0.437321 3 Cl dxx
center of mass
--------------
x = -0.06742642 y = 0.15393010 z = 0.02108746
moments of inertia (a.u.)
------------------
115.824085846148 44.875463417729 6.147862553448
44.875463417729 33.035423474108 -14.034918464426
6.147862553448 -14.034918464426 133.558574402836
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.309186 0.050933 0.050933 0.207319
1 0 1 0 -0.705842 -0.116317 -0.116317 -0.473208
1 0 0 1 -0.096699 -0.015927 -0.015927 -0.064845
2 2 0 0 -14.620745 -15.765105 -15.765105 16.909465
2 1 1 0 -0.510261 12.559035 12.559035 -25.628332
2 1 0 1 -0.069906 1.720566 1.720566 -3.511039
2 0 2 0 -13.679387 -38.934679 -38.934679 64.189971
2 0 1 1 0.159589 -3.927869 -3.927869 8.015327
2 0 0 2 -14.822389 -10.801856 -10.801856 6.781323
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 96
number of shells: 44
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
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.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
H 0.35 45 11.0 434
Cl 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 272
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 *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 -0.000011 0.000026 0.000003
2 H 2.897769 -1.764656 -0.317596 0.000032 -0.000003 -0.000002
3 Cl -0.486173 1.109883 0.152051 -0.000010 0.000020 0.000003
4 H 0.281084 -3.133684 1.308800 -0.000004 -0.000024 0.000021
5 H 0.161700 -2.727764 -2.035964 -0.000006 -0.000019 -0.000026
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 9.32 |
----------------------------------------
| WALL | 0.01 | 9.33 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -499.93415048 -4.0D-07 0.00003 0.00002 0.00038 0.00071 134.7
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 1.08572 0.00003
2 Stretch 1 3 1.78309 0.00002
3 Stretch 1 4 1.08572 0.00003
4 Stretch 1 5 1.08572 0.00003
5 Bend 2 1 3 108.42983 0.00000
6 Bend 2 1 4 110.49205 -0.00000
7 Bend 2 1 5 110.49202 -0.00000
8 Bend 3 1 4 108.42987 0.00000
9 Bend 3 1 5 108.43018 0.00000
10 Bend 4 1 5 110.49225 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -499.93415048 -4.0D-07 0.00003 0.00002 0.00038 0.00071 134.7
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 1.08572 0.00003
2 Stretch 1 3 1.78309 0.00002
3 Stretch 1 4 1.08572 0.00003
4 Stretch 1 5 1.08572 0.00003
5 Bend 2 1 3 108.42983 0.00000
6 Bend 2 1 4 110.49205 -0.00000
7 Bend 2 1 5 110.49202 -0.00000
8 Bend 3 1 4 108.42987 0.00000
9 Bend 3 1 5 108.43018 0.00000
10 Bend 4 1 5 110.49225 -0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.45259646 -1.03322899 -0.14155103
2 H 1.0000 1.53343363 -0.93381565 -0.16806460
3 Cl 17.0000 -0.25727148 0.58732491 0.08046209
4 H 1.0000 0.14874352 -1.65827429 0.69258708
5 H 1.0000 0.08556811 -1.44347068 -1.07738607
Atomic Mass
-----------
C 12.000000
H 1.007825
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 51.3567419775
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2073194725 -0.4732081375 -0.0648446240
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 1.08572 -0.00443
2 Stretch 1 3 1.78309 -0.02032
3 Stretch 1 4 1.08572 -0.00443
4 Stretch 1 5 1.08572 -0.00443
5 Bend 2 1 3 108.42983 -0.07995
6 Bend 2 1 4 110.49205 0.07664
7 Bend 2 1 5 110.49202 0.07672
8 Bend 3 1 4 108.42987 -0.07960
9 Bend 3 1 5 108.43018 -0.07977
10 Bend 4 1 5 110.49225 0.07688
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 C | 2.05172 | 1.08572
3 Cl | 1 C | 3.36954 | 1.78309
4 H | 1 C | 2.05172 | 1.08572
5 H | 1 C | 2.05172 | 1.08572
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 C | 3 Cl | 108.43
2 H | 1 C | 4 H | 110.49
2 H | 1 C | 5 H | 110.49
3 Cl | 1 C | 4 H | 108.43
3 Cl | 1 C | 5 H | 108.43
4 H | 1 C | 5 H | 110.49
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Task times cpu: 134.2s wall: 134.6s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 96
number of shells: 44
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
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.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
H 0.35 45 11.0 434
Cl 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 272
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 *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 134.3
Time prior to 1st pass: 134.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255338
Stack Space remaining (MW): 62.26 62258524
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -499.9341504443 -5.51D+02 9.20D-06 5.73D-07 137.6
d= 0,ls=0.0,diis 2 -499.9341503815 6.28D-08 1.28D-05 1.07D-06 140.8
d= 0,ls=0.0,diis 3 -499.9341502631 1.18D-07 7.44D-06 2.02D-06 144.2
Total DFT energy = -499.934150263088
One electron energy = -790.326507029787
Coulomb energy = 273.604135437240
Exchange-Corr. energy = -34.568520648019
Nuclear repulsion energy = 51.356741977478
Numeric. integr. density = 25.999999222558
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017207D+02
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.653837 3 Cl s 40 0.411802 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.028084D+01
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565115 1 C s 2 0.455472 1 C s
10 0.050905 1 C s 6 0.026427 1 C s
Vector 3 Occ=2.000000D+00 E=-9.529708D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.609950 3 Cl s 42 0.503315 3 Cl s
41 -0.328086 3 Cl s 40 -0.121797 3 Cl s
Vector 4 Occ=2.000000D+00 E=-7.266668D+00
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.118689 3 Cl py 46 -0.490031 3 Cl px
50 0.300374 3 Cl py 48 0.153259 3 Cl pz
49 -0.131576 3 Cl px 53 0.049369 3 Cl py
51 0.041151 3 Cl pz
Vector 5 Occ=2.000000D+00 E=-7.256813D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.859489 3 Cl pz 46 0.845126 3 Cl px
47 0.252450 3 Cl py 51 0.230713 3 Cl pz
49 0.226858 3 Cl px 50 0.067765 3 Cl py
54 0.037037 3 Cl pz 52 0.036418 3 Cl px
Vector 6 Occ=2.000000D+00 E=-7.256813D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.868594 3 Cl pz 46 -0.749712 3 Cl px
47 -0.447400 3 Cl py 51 0.233157 3 Cl pz
49 -0.201246 3 Cl px 50 -0.120096 3 Cl py
54 0.037430 3 Cl pz 52 -0.032307 3 Cl px
Vector 7 Occ=2.000000D+00 E=-8.781865D-01
MO Center= -1.9D-02, 4.3D-02, 5.9D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.599755 3 Cl s 43 -0.333680 3 Cl s
6 0.248307 1 C s 45 0.217128 3 Cl s
42 -0.181161 3 Cl s 2 -0.091430 1 C s
41 0.089083 3 Cl s 56 -0.079096 3 Cl py
74 0.078692 3 Cl dyy 61 0.065165 3 Cl s
Vector 8 Occ=2.000000D+00 E=-6.997146D-01
MO Center= 2.9D-01, -6.6D-01, -9.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.406090 1 C s 44 -0.401019 3 Cl s
43 0.222501 3 Cl s 45 -0.194224 3 Cl s
2 -0.137982 1 C s 42 0.121104 3 Cl s
10 0.119576 1 C s 31 0.100320 2 H s
78 0.100320 4 H s 88 0.100320 5 H s
Vector 9 Occ=2.000000D+00 E=-4.668817D-01
MO Center= 2.5D-01, -1.1D+00, -8.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.280629 1 C pz 78 0.213114 4 H s
5 0.194041 1 C pz 88 -0.183220 5 H s
57 0.171392 3 Cl pz 13 0.166394 1 C pz
77 0.141885 4 H s 87 -0.121982 5 H s
48 -0.105849 3 Cl pz 54 0.074793 3 Cl pz
Vector 10 Occ=2.000000D+00 E=-4.668812D-01
MO Center= 6.0D-01, -8.9D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.261139 1 C px 31 0.228823 2 H s
3 0.180565 1 C px 55 0.159490 3 Cl px
11 0.154838 1 C px 30 0.152344 2 H s
88 -0.140302 5 H s 8 0.108746 1 C py
46 -0.098499 3 Cl px 87 -0.093409 5 H s
Vector 11 Occ=2.000000D+00 E=-4.302757D-01
MO Center= -2.9D-03, 6.6D-03, 9.0D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.394608 3 Cl py 47 -0.249427 3 Cl py
8 -0.232014 1 C py 45 0.186769 3 Cl s
53 0.180135 3 Cl py 55 -0.172853 3 Cl px
59 0.169307 3 Cl py 12 -0.144993 1 C py
4 -0.142303 1 C py 44 0.112840 3 Cl s
Vector 12 Occ=2.000000D+00 E=-3.115691D-01
MO Center= -1.8D-01, 3.4D-01, 3.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.532109 3 Cl pz 60 0.345900 3 Cl pz
48 -0.319010 3 Cl pz 54 0.236355 3 Cl pz
55 0.147209 3 Cl px 88 0.119057 5 H s
9 -0.097728 1 C pz 58 0.095694 3 Cl px
89 0.092148 5 H s 46 -0.088255 3 Cl px
Vector 13 Occ=2.000000D+00 E=-3.115690D-01
MO Center= -1.3D-01, 3.6D-01, 6.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.484654 3 Cl px 58 0.315052 3 Cl px
46 -0.290559 3 Cl px 56 0.230168 3 Cl py
52 0.215276 3 Cl px 59 0.149622 3 Cl py
47 -0.137990 3 Cl py 57 -0.130441 3 Cl pz
31 -0.119412 2 H s 53 0.102237 3 Cl py
Vector 14 Occ=0.000000D+00 E=-4.829907D-03
MO Center= 7.5D-01, -1.7D+00, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.496506 1 C s 61 -1.567086 3 Cl s
33 -1.159200 2 H s 80 -1.159205 4 H s
90 -1.159206 5 H s 10 0.606195 1 C s
63 0.510741 3 Cl py 16 0.419354 1 C py
32 -0.326751 2 H s 79 -0.326751 4 H s
Vector 15 Occ=0.000000D+00 E= 1.919993D-02
MO Center= -1.6D-01, 3.6D-01, 4.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.304525 3 Cl s 16 -1.477598 1 C py
63 -1.107875 3 Cl py 33 -0.682655 2 H s
80 -0.682663 4 H s 90 -0.682651 5 H s
14 -0.657690 1 C s 15 0.647249 1 C px
62 0.485293 3 Cl px 44 0.291120 3 Cl s
Vector 16 Occ=0.000000D+00 E= 3.940198D-02
MO Center= -3.3D-01, -1.9D+00, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -3.449531 5 H s 80 3.147086 4 H s
17 -1.241369 1 C pz 33 0.302444 2 H s
64 0.225926 3 Cl pz 15 -0.135219 1 C px
16 0.110823 1 C py 9 -0.091908 1 C pz
28 -0.086582 1 C dyz 60 -0.081978 3 Cl pz
Vector 17 Occ=0.000000D+00 E= 3.940213D-02
MO Center= 1.6D+00, -1.1D+00, -1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.808570 2 H s 80 -2.166200 4 H s
90 -1.642357 5 H s 15 -1.142008 1 C px
16 -0.511041 1 C py 62 0.207834 3 Cl px
63 0.093004 3 Cl py 7 -0.084552 1 C px
17 0.078769 1 C pz 58 -0.075412 3 Cl px
Vector 18 Occ=0.000000D+00 E= 7.591351D-02
MO Center= 6.3D-01, -1.4D+00, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.937725 1 C s 61 -3.339792 3 Cl s
16 1.869021 1 C py 10 -1.778127 1 C s
33 -0.995340 2 H s 80 -0.995327 4 H s
90 -0.995314 5 H s 15 -0.818686 1 C px
63 0.790677 3 Cl py 12 -0.572649 1 C py
Vector 19 Occ=0.000000D+00 E= 9.538889D-02
MO Center= -5.2D-01, 1.2D+00, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.298717 1 C s 63 1.681801 3 Cl py
59 -0.962331 3 Cl py 33 -0.946768 2 H s
80 -0.946784 4 H s 90 -0.946697 5 H s
62 -0.736688 3 Cl px 10 -0.595575 1 C s
16 -0.567664 1 C py 12 -0.501581 1 C py
Vector 20 Occ=0.000000D+00 E= 1.006304D-01
MO Center= -1.6D-01, -1.2D+00, -5.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.480456 2 H s 15 -3.395317 1 C px
80 -3.333950 4 H s 16 -1.622659 1 C py
32 1.508949 2 H s 90 -1.146527 5 H s
79 -1.122824 4 H s 17 0.988209 1 C pz
89 -0.386140 5 H s 58 0.353114 3 Cl px
Vector 21 Occ=0.000000D+00 E= 1.006307D-01
MO Center= 1.0D+00, -8.0D-01, 2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.511668 5 H s 17 3.731749 1 C pz
80 -3.248734 4 H s 89 1.519435 5 H s
33 -1.262898 2 H s 15 1.100163 1 C px
79 -1.094107 4 H s 32 -0.425325 2 H s
60 -0.388147 3 Cl pz 13 0.325958 1 C pz
Vector 22 Occ=0.000000D+00 E= 1.091870D-01
MO Center= -2.0D-01, 6.4D-01, 8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.173237 3 Cl pz 17 -1.895483 1 C pz
60 -0.651828 3 Cl pz 79 0.524052 4 H s
89 -0.513170 5 H s 80 0.354327 4 H s
90 -0.347010 5 H s 63 -0.279742 3 Cl py
16 0.243976 1 C py 54 -0.087403 3 Cl pz
Vector 23 Occ=0.000000D+00 E= 1.091878D-01
MO Center= -3.3D-01, 5.8D-01, 8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.009965 3 Cl px 15 -1.752885 1 C px
63 0.870296 3 Cl py 16 -0.758975 1 C py
58 -0.602874 3 Cl px 32 0.598757 2 H s
33 0.404667 2 H s 89 -0.308817 5 H s
79 -0.289928 4 H s 59 -0.261040 3 Cl py
Vector 24 Occ=0.000000D+00 E= 1.335369D-01
MO Center= 7.3D-01, -1.7D+00, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.303244 1 C s 61 -3.234742 3 Cl s
33 -3.082675 2 H s 80 -3.082695 4 H s
90 -3.082685 5 H s 10 -1.956842 1 C s
63 0.938867 3 Cl py 45 -0.770697 3 Cl s
12 0.595748 1 C py 32 -0.566232 2 H s
Vector 25 Occ=0.000000D+00 E= 1.746144D-01
MO Center= 3.3D-02, -7.5D-02, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -15.360224 3 Cl s 14 14.125431 1 C s
63 4.984299 3 Cl py 16 4.939047 1 C py
45 3.945880 3 Cl s 62 -2.183234 3 Cl px
15 -2.164447 1 C px 44 -0.754805 3 Cl s
64 0.682864 3 Cl pz 17 0.676399 1 C pz
Vector 26 Occ=0.000000D+00 E= 1.754772D-01
MO Center= 6.9D-01, -1.3D+00, -1.0D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.608665 5 H s 33 -3.619234 2 H s
89 -2.122648 5 H s 32 1.666816 2 H s
15 1.557152 1 C px 17 1.481760 1 C pz
11 -1.229446 1 C px 13 -1.169117 1 C pz
80 -0.989511 4 H s 88 -0.503360 5 H s
Vector 27 Occ=0.000000D+00 E= 1.754773D-01
MO Center= 5.7D-01, -1.6D+00, 6.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.750368 4 H s 33 -3.232127 2 H s
79 -2.187869 4 H s 17 -1.606733 1 C pz
90 -1.518273 5 H s 32 1.488574 2 H s
15 1.286393 1 C px 13 1.268030 1 C pz
11 -1.015431 1 C px 16 0.784632 1 C py
Vector 28 Occ=0.000000D+00 E= 2.630310D-01
MO Center= 6.0D-01, -1.4D+00, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.465837 1 C s 61 -11.239507 3 Cl s
10 6.516838 1 C s 32 -4.566772 2 H s
79 -4.566754 4 H s 89 -4.566740 5 H s
33 -2.834713 2 H s 80 -2.834681 4 H s
90 -2.834679 5 H s 16 2.587629 1 C py
Vector 29 Occ=0.000000D+00 E= 3.694102D-01
MO Center= 8.7D-02, -2.9D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.797864 5 H s 32 -1.075377 2 H s
17 1.018540 1 C pz 88 -0.738493 5 H s
15 0.723368 1 C px 79 -0.722453 4 H s
75 0.659718 3 Cl dyz 64 -0.456181 3 Cl pz
31 0.441737 2 H s 62 -0.323984 3 Cl px
Vector 30 Occ=0.000000D+00 E= 3.694103D-01
MO Center= 1.6D-01, -2.9D-01, 8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.658857 4 H s 32 -1.455103 2 H s
15 0.903601 1 C px 17 -0.728030 1 C pz
78 -0.681406 4 H s 31 0.597706 2 H s
16 0.495555 1 C py 75 -0.455126 3 Cl dyz
62 -0.404709 3 Cl px 72 0.351869 3 Cl dxy
Vector 31 Occ=0.000000D+00 E= 4.141651D-01
MO Center= -2.2D-01, 5.0D-01, 6.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.296808 1 C s 61 -5.592597 3 Cl s
63 2.911754 3 Cl py 45 2.496546 3 Cl s
59 -1.977830 3 Cl py 32 -1.607135 2 H s
79 -1.607123 4 H s 89 -1.607133 5 H s
10 1.471859 1 C s 62 -1.275458 3 Cl px
Vector 32 Occ=0.000000D+00 E= 4.502896D-01
MO Center= 1.2D-01, -8.2D-01, -2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.936290 1 C px 33 -1.649631 2 H s
32 -1.426126 2 H s 80 1.228746 4 H s
79 1.062261 4 H s 16 0.925647 1 C py
31 0.774284 2 H s 11 -0.579838 1 C px
78 -0.576737 4 H s 17 -0.565422 1 C pz
Vector 33 Occ=0.000000D+00 E= 4.502901D-01
MO Center= 5.4D-01, -6.7D-01, 3.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.128318 1 C pz 90 1.661850 5 H s
89 1.436716 5 H s 80 -1.195431 4 H s
79 -1.033408 4 H s 88 -0.780019 5 H s
13 -0.637352 1 C pz 15 0.629130 1 C px
73 -0.602375 3 Cl dxz 75 -0.602355 3 Cl dyz
Vector 34 Occ=0.000000D+00 E= 4.596158D-01
MO Center= -1.3D-01, 3.0D-01, 4.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.921136 1 C s 14 8.104721 1 C s
61 -5.996947 3 Cl s 6 -3.694033 1 C s
59 2.701380 3 Cl py 12 2.523103 1 C py
29 -2.080871 1 C dzz 24 -2.015160 1 C dxx
32 -1.938343 2 H s 79 -1.938329 4 H s
Vector 35 Occ=0.000000D+00 E= 4.755072D-01
MO Center= -3.3D-01, 4.6D-01, 5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978570 3 Cl pz 64 -1.310387 3 Cl pz
57 -0.836642 3 Cl pz 13 -0.823295 1 C pz
73 -0.653884 3 Cl dxz 89 -0.655977 5 H s
79 0.628997 4 H s 26 0.254327 1 C dxz
59 -0.211062 3 Cl py 85 0.186807 4 H py
Vector 36 Occ=0.000000D+00 E= 4.755077D-01
MO Center= -1.2D-01, 5.5D-01, 7.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.824414 3 Cl px 62 -1.208308 3 Cl px
59 0.804759 3 Cl py 55 -0.771465 3 Cl px
11 -0.759180 1 C px 32 0.741859 2 H s
63 -0.532954 3 Cl py 72 0.433633 3 Cl dxy
79 -0.394328 4 H s 89 -0.347655 5 H s
Vector 37 Occ=0.000000D+00 E= 4.976129D-01
MO Center= -1.2D-01, 1.1D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.005821 3 Cl px 62 -0.742753 3 Cl px
60 -0.662225 3 Cl pz 78 -0.606967 4 H s
31 0.590329 2 H s 73 -0.579710 3 Cl dxz
11 -0.570803 1 C px 59 0.531342 3 Cl py
64 0.489023 3 Cl pz 15 0.485790 1 C px
Vector 38 Occ=0.000000D+00 E= 4.976132D-01
MO Center= 1.7D-02, 1.3D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.125582 3 Cl pz 73 0.919557 3 Cl dxz
64 -0.831189 3 Cl pz 88 -0.691258 5 H s
58 0.668047 3 Cl px 13 -0.638749 1 C pz
17 0.543668 1 C pz 62 -0.493330 3 Cl px
57 -0.471521 3 Cl pz 72 -0.433844 3 Cl dxy
Vector 39 Occ=0.000000D+00 E= 5.356518D-01
MO Center= 6.9D-01, -1.6D+00, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.541304 1 C s 6 -5.606035 1 C s
27 -3.118629 1 C dyy 32 -2.957229 2 H s
79 -2.957240 4 H s 89 -2.957252 5 H s
24 -2.912317 1 C dxx 29 -2.868115 1 C dzz
61 -1.927712 3 Cl s 45 -1.553767 3 Cl s
Vector 40 Occ=0.000000D+00 E= 5.723622D-01
MO Center= 7.7D-01, -1.1D+00, -3.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.387813 1 C px 33 3.171154 2 H s
32 -2.900861 2 H s 90 -2.541035 5 H s
89 2.324720 5 H s 15 -1.460585 1 C px
13 1.316321 1 C pz 12 1.303602 1 C py
31 -1.215385 2 H s 88 0.973881 5 H s
Vector 41 Occ=0.000000D+00 E= 5.723623D-01
MO Center= 3.0D-01, -1.4D+00, 3.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.597994 1 C pz 80 3.297949 4 H s
79 -3.016977 4 H s 90 -2.194522 5 H s
89 2.007614 5 H s 17 -1.551171 1 C pz
28 -1.290025 1 C dyz 78 -1.263981 4 H s
33 -1.103376 2 H s 11 -1.034020 1 C px
Vector 42 Occ=0.000000D+00 E= 5.759111D-01
MO Center= 2.0D-01, -4.5D-01, -6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.928118 3 Cl s 14 -4.210224 1 C s
61 -4.211760 3 Cl s 44 -4.041985 3 Cl s
10 -3.258919 1 C s 74 -2.327275 3 Cl dyy
71 -2.192543 3 Cl dxx 76 -2.163670 3 Cl dzz
32 2.032087 2 H s 79 2.031955 4 H s
Vector 43 Occ=0.000000D+00 E= 6.814677D-01
MO Center= 2.5D-01, -5.6D-01, -7.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.224756 1 C s 61 -7.947253 3 Cl s
45 6.438576 3 Cl s 10 -4.061656 1 C s
6 2.338885 1 C s 32 -2.314514 2 H s
79 -2.314518 4 H s 89 -2.314519 5 H s
63 2.052133 3 Cl py 16 2.041816 1 C py
Vector 44 Occ=0.000000D+00 E= 7.628817D-01
MO Center= 7.1D-03, -5.8D-01, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.181089 1 C pz 75 0.981468 3 Cl dyz
60 -0.902346 3 Cl pz 88 0.663030 5 H s
95 -0.495168 5 H py 17 -0.492238 1 C pz
90 -0.446746 5 H s 11 0.438344 1 C px
64 0.437001 3 Cl pz 78 -0.432015 4 H s
Vector 45 Occ=0.000000D+00 E= 7.628830D-01
MO Center= 4.4D-01, -4.4D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.069650 1 C px 58 -0.817219 3 Cl px
38 0.652172 2 H py 31 -0.632211 2 H s
72 0.593407 3 Cl dxy 12 0.524785 1 C py
78 0.516161 4 H s 15 -0.445791 1 C px
71 -0.439467 3 Cl dxx 33 0.425981 2 H s
Vector 46 Occ=0.000000D+00 E= 8.448156D-01
MO Center= -5.5D-02, 1.3D-01, 1.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.292940 3 Cl s 14 8.150891 1 C s
61 -5.569836 3 Cl s 10 -4.032242 1 C s
44 -3.508189 3 Cl s 76 -2.280786 3 Cl dzz
63 2.256100 3 Cl py 59 -2.128750 3 Cl py
71 -2.112731 3 Cl dxx 74 -1.328247 3 Cl dyy
Vector 47 Occ=0.000000D+00 E= 8.495478D-01
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.747706 2 H pz 84 -0.611637 4 H px
94 0.584949 5 H px 86 -0.384134 4 H pz
96 -0.363573 5 H pz 95 0.306041 5 H py
85 -0.215300 4 H py 38 -0.090741 2 H py
36 -0.033237 2 H pz 81 0.027188 4 H px
Vector 48 Occ=0.000000D+00 E= 1.061233D+00
MO Center= 4.3D-01, -1.0D+00, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.765678 1 C dyz 88 -2.430695 5 H s
78 2.030952 4 H s 13 -1.925614 1 C pz
26 1.632566 1 C dxz 17 1.021601 1 C pz
90 0.696879 5 H s 89 0.678898 5 H s
80 -0.582268 4 H s 79 -0.567251 4 H s
Vector 49 Occ=0.000000D+00 E= 1.061234D+00
MO Center= 4.7D-01, -1.0D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.575879 2 H s 24 -1.829762 1 C dxx
11 -1.764044 1 C px 78 -1.634114 4 H s
29 1.240897 1 C dzz 88 -0.941781 5 H s
15 0.935914 1 C px 12 -0.809392 1 C py
33 -0.738468 2 H s 32 -0.719499 2 H s
Vector 50 Occ=0.000000D+00 E= 1.098911D+00
MO Center= 5.0D-01, -9.6D-01, -2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.602938 1 C pz 11 -1.362326 1 C px
78 -0.993542 4 H s 12 -0.953348 1 C py
80 0.903855 4 H s 39 -0.898492 2 H pz
79 -0.787421 4 H s 95 0.677235 5 H py
75 0.670380 3 Cl dyz 17 -0.649722 1 C pz
Vector 51 Occ=0.000000D+00 E= 1.098913D+00
MO Center= 3.8D-01, -1.0D+00, -7.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.484400 1 C px 13 1.617606 1 C pz
84 -0.893719 4 H px 12 0.866659 1 C py
88 0.868612 5 H s 31 -0.852228 2 H s
90 -0.790238 5 H s 33 0.775276 2 H s
94 -0.777353 5 H px 89 0.688476 5 H s
Vector 52 Occ=0.000000D+00 E= 1.134233D+00
MO Center= 5.5D-01, -1.2D+00, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.126052 1 C s 25 -1.626712 1 C dxy
29 -1.326068 1 C dzz 45 -1.180932 3 Cl s
38 1.041194 2 H py 6 -1.002347 1 C s
24 -1.004618 1 C dxx 14 0.979680 1 C s
95 0.932195 5 H py 85 0.886256 4 H py
Vector 53 Occ=0.000000D+00 E= 1.211078D+00
MO Center= 3.9D-01, -9.0D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.748930 1 C s 45 -6.539408 3 Cl s
12 4.021774 1 C py 6 -2.868877 1 C s
14 2.673871 1 C s 29 -2.574272 1 C dzz
24 -2.208230 1 C dxx 59 1.954053 3 Cl py
25 -1.852488 1 C dxy 11 -1.761693 1 C px
Vector 54 Occ=0.000000D+00 E= 1.337847D+00
MO Center= 5.0D-01, -1.1D+00, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.395075 1 C dxz 25 -1.875323 1 C dxy
84 -1.232599 4 H px 39 -1.195516 2 H pz
28 -1.084373 1 C dyz 95 -0.973175 5 H py
88 -0.701400 5 H s 38 0.629541 2 H py
75 -0.628297 3 Cl dyz 86 -0.569565 4 H pz
Vector 55 Occ=0.000000D+00 E= 1.337848D+00
MO Center= 4.3D-01, -1.1D+00, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.299250 1 C dxy 26 2.121373 1 C dxz
29 -1.546841 1 C dzz 94 1.122134 5 H px
27 1.062723 1 C dyy 85 1.057504 4 H py
39 -0.819347 2 H pz 38 -0.770867 2 H py
96 -0.699434 5 H pz 31 -0.612918 2 H s
Vector 56 Occ=0.000000D+00 E= 1.428364D+00
MO Center= 2.6D-01, -1.3D+00, -3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.916898 5 H s 13 3.686607 1 C pz
28 -2.851127 1 C dyz 78 -2.827344 4 H s
89 2.407524 5 H s 9 2.164428 1 C pz
96 2.126423 5 H pz 79 -1.737815 4 H s
90 -1.712805 5 H s 26 -1.530265 1 C dxz
Vector 57 Occ=0.000000D+00 E= 1.428364D+00
MO Center= 8.1D-01, -1.1D+00, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.893806 2 H s 11 -3.354541 1 C px
78 -2.890473 4 H s 37 -2.458713 2 H px
32 2.393308 2 H s 7 -1.969472 1 C px
24 -1.856093 1 C dxx 79 -1.776631 4 H s
33 -1.702700 2 H s 12 -1.602142 1 C py
Vector 58 Occ=0.000000D+00 E= 1.460280D+00
MO Center= 3.6D-01, -8.3D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.180213 1 C s 6 -8.031178 1 C s
29 -6.128519 1 C dzz 24 -6.041739 1 C dxx
27 -5.636762 1 C dyy 14 -3.703681 1 C s
31 2.717107 2 H s 78 2.717135 4 H s
88 2.717138 5 H s 37 -1.520447 2 H px
Vector 59 Occ=0.000000D+00 E= 1.537738D+00
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.457969 1 C s 14 5.317461 1 C s
32 -2.591411 2 H s 79 -2.591411 4 H s
89 -2.591400 5 H s 6 2.414976 1 C s
31 -2.143784 2 H s 78 -2.143791 4 H s
88 -2.143778 5 H s 61 -2.083690 3 Cl s
Vector 60 Occ=0.000000D+00 E= 1.794532D+00
MO Center= -2.3D-01, 5.2D-01, 7.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 15.584400 3 Cl s 61 -6.242494 3 Cl s
14 6.091943 1 C s 74 -4.991423 3 Cl dyy
71 -4.879174 3 Cl dxx 76 -4.855129 3 Cl dzz
10 -4.047083 1 C s 6 3.244661 1 C s
29 1.981739 1 C dzz 24 1.914100 1 C dxx
Vector 61 Occ=0.000000D+00 E= 2.326844D+00
MO Center= -2.8D-01, 5.5D-01, 7.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.139540 3 Cl pz 54 -1.935846 3 Cl pz
60 -1.216306 3 Cl pz 48 0.753973 3 Cl pz
64 0.565897 3 Cl pz 80 -0.517276 4 H s
90 0.499303 5 H s 26 0.457319 1 C dxz
28 -0.424152 1 C dyz 56 -0.286163 3 Cl py
Vector 62 Occ=0.000000D+00 E= 2.326846D+00
MO Center= -2.1D-01, 5.8D-01, 7.5D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.980150 3 Cl px 52 -1.791629 3 Cl px
58 -1.125691 3 Cl px 56 0.853740 3 Cl py
53 -0.772462 3 Cl py 46 0.697803 3 Cl px
33 -0.586933 2 H s 62 0.523739 3 Cl px
25 -0.491834 1 C dxy 59 -0.485341 3 Cl py
Vector 63 Occ=0.000000D+00 E= 2.393458D+00
MO Center= -1.2D-01, 3.4D-01, 3.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.521921 3 Cl dxz 78 1.074736 4 H s
73 -0.952219 3 Cl dxz 88 -0.935292 5 H s
69 0.829988 3 Cl dyz 17 0.590734 1 C pz
75 -0.563728 3 Cl dyz 13 -0.522975 1 C pz
79 -0.412401 4 H s 77 -0.383860 4 H s
Vector 64 Occ=0.000000D+00 E= 2.393458D+00
MO Center= -1.7D-01, 3.2D-01, 5.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.160481 2 H s 70 0.860203 3 Cl dzz
65 -0.771501 3 Cl dxx 88 -0.701018 5 H s
66 -0.571089 3 Cl dxy 15 0.549387 1 C px
76 -0.548084 3 Cl dzz 71 0.505812 3 Cl dxx
11 -0.486368 1 C px 78 -0.459507 4 H s
Vector 65 Occ=0.000000D+00 E= 2.418639D+00
MO Center= -1.3D-01, 3.0D-01, 4.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.709599 1 C s 14 -2.456566 1 C s
45 -1.866831 3 Cl s 56 -1.852483 3 Cl py
53 1.512557 3 Cl py 59 1.158277 3 Cl py
6 -0.898927 1 C s 27 -0.869320 1 C dyy
55 0.811468 3 Cl px 76 0.768906 3 Cl dzz
Vector 66 Occ=0.000000D+00 E= 2.533863D+00
MO Center= -1.9D-01, 4.6D-01, 6.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.299493 3 Cl dxy 72 -1.108401 3 Cl dxy
68 0.667525 3 Cl dyy 65 -0.659082 3 Cl dxx
74 -0.569538 3 Cl dyy 71 0.563057 3 Cl dxx
31 -0.483992 2 H s 11 -0.448901 1 C px
25 -0.415926 1 C dxy 7 0.373826 1 C px
Vector 67 Occ=0.000000D+00 E= 2.533864D+00
MO Center= -2.1D-01, 4.5D-01, 6.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.624787 3 Cl dyz 75 -1.387146 3 Cl dyz
67 -0.806657 3 Cl dxz 73 0.687051 3 Cl dxz
28 -0.652919 1 C dyz 13 -0.483583 1 C pz
78 -0.439551 4 H s 9 0.402765 1 C pz
88 0.398877 5 H s 68 -0.259480 3 Cl dyy
Vector 68 Occ=0.000000D+00 E= 2.597838D+00
MO Center= 4.8D-01, -9.6D-01, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.668803 4 H s 31 -2.203541 2 H s
11 1.202857 1 C px 77 -1.116706 4 H s
13 -1.082724 1 C pz 30 0.922027 2 H s
37 0.776723 2 H px 80 -0.743829 4 H s
86 -0.741688 4 H pz 12 0.675233 1 C py
Vector 69 Occ=0.000000D+00 E= 2.597839D+00
MO Center= 3.6D-01, -9.4D-01, -3.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.813039 5 H s 31 -1.809453 2 H s
13 1.362067 1 C pz 87 -1.177059 5 H s
11 1.068094 1 C px 78 -1.003586 4 H s
96 0.859143 5 H pz 90 -0.784048 5 H s
30 0.757130 2 H s 17 -0.745473 1 C pz
Vector 70 Occ=0.000000D+00 E= 2.704192D+00
MO Center= -4.8D-02, 1.1D-01, 1.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.580631 3 Cl s 14 -2.532087 1 C s
10 -2.409913 1 C s 76 -1.423440 3 Cl dzz
12 -1.370670 1 C py 71 -1.190988 3 Cl dxx
72 -1.176379 3 Cl dxy 44 -1.167322 3 Cl s
31 -1.110909 2 H s 78 -1.110904 4 H s
Vector 71 Occ=0.000000D+00 E= 3.003919D+00
MO Center= 4.4D-01, -1.0D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.178572 1 C s 31 -3.957368 2 H s
78 -3.957375 4 H s 88 -3.957396 5 H s
14 -3.423975 1 C s 45 -3.321964 3 Cl s
27 2.486247 1 C dyy 24 2.172547 1 C dxx
29 2.105359 1 C dzz 61 1.871904 3 Cl s
Vector 72 Occ=0.000000D+00 E= 3.156070D+00
MO Center= 6.0D-01, -1.1D+00, -2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.522031 2 H s 88 -1.958200 5 H s
11 -1.457035 1 C px 24 -1.123309 1 C dxx
7 -0.967986 1 C px 29 0.823922 1 C dzz
18 0.701962 1 C dxx 12 -0.566745 1 C py
15 0.564805 1 C px 78 -0.563836 4 H s
Vector 73 Occ=0.000000D+00 E= 3.156070D+00
MO Center= 3.8D-01, -1.2D+00, -7.0D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.586676 4 H s 28 1.821759 1 C dyz
88 -1.781622 5 H s 13 -1.549861 1 C pz
22 -1.183406 1 C dyz 9 -1.029649 1 C pz
26 0.833799 1 C dxz 31 -0.805022 2 H s
17 0.600787 1 C pz 77 -0.533170 4 H s
Vector 74 Occ=0.000000D+00 E= 3.314989D+00
MO Center= 4.6D-01, -1.0D+00, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.488312 1 C s 10 -3.125639 1 C s
31 -2.513321 2 H s 78 -2.513275 4 H s
88 -2.513184 5 H s 45 2.496718 3 Cl s
29 2.390194 1 C dzz 8 -2.119442 1 C py
12 -2.073686 1 C py 24 2.045631 1 C dxx
Vector 75 Occ=0.000000D+00 E= 3.338639D+00
MO Center= 4.3D-01, -1.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.774194 1 C dxz 20 -1.244773 1 C dxz
25 -1.061798 1 C dxy 88 -0.874974 5 H s
19 0.840090 1 C dxy 13 -0.770922 1 C pz
22 0.737643 1 C dyz 75 -0.688192 3 Cl dyz
28 -0.668793 1 C dyz 11 -0.445152 1 C px
Vector 76 Occ=0.000000D+00 E= 3.338641D+00
MO Center= 4.7D-01, -1.0D+00, -1.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.240734 1 C dxy 26 1.189624 1 C dxz
19 -1.003882 1 C dxy 20 -0.874888 1 C dxz
29 -0.805328 1 C dzz 78 0.762545 4 H s
31 -0.752613 2 H s 11 0.689465 1 C px
27 0.594626 1 C dyy 23 0.539165 1 C dzz
Vector 77 Occ=0.000000D+00 E= 3.486892D+00
MO Center= 3.2D-01, -7.3D-01, -1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.548807 1 C s 56 -1.460721 3 Cl py
74 1.349272 3 Cl dyy 8 -1.175812 1 C py
44 -1.175364 3 Cl s 53 0.921370 3 Cl py
72 -0.909720 3 Cl dxy 19 0.781733 1 C dxy
32 -0.739036 2 H s 79 -0.739036 4 H s
Vector 78 Occ=0.000000D+00 E= 3.555171D+00
MO Center= 5.2D-01, -1.1D+00, -1.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.614885 2 H s 7 -3.151613 1 C px
88 -2.974263 5 H s 11 -2.167280 1 C px
37 -1.831732 2 H px 96 -1.397495 5 H pz
24 -1.353913 1 C dxx 9 -1.306692 1 C pz
3 1.236616 1 C px 8 -1.201530 1 C py
Vector 79 Occ=0.000000D+00 E= 3.555172D+00
MO Center= 4.3D-01, -1.1D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.804242 4 H s 9 -3.342682 1 C pz
88 -2.456895 5 H s 13 -2.298674 1 C pz
28 2.110814 1 C dyz 86 -1.394655 4 H pz
31 -1.347352 2 H s 5 1.311587 1 C pz
26 1.253140 1 C dxz 85 1.237661 4 H py
Vector 80 Occ=0.000000D+00 E= 3.790734D+00
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.728137 2 H pz 81 -0.595629 4 H px
91 0.569640 5 H px 39 -0.533734 2 H pz
84 0.436605 4 H px 94 -0.417555 5 H px
83 -0.374078 4 H pz 93 -0.354056 5 H pz
92 0.298032 5 H py 86 0.274201 4 H pz
Vector 81 Occ=0.000000D+00 E= 3.931048D+00
MO Center= 8.8D-01, -1.2D+00, -7.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.890428 2 H py 38 -0.775935 2 H py
25 0.558917 1 C dxy 7 -0.539928 1 C px
81 0.523416 4 H px 19 -0.510948 1 C dxy
11 0.467908 1 C px 84 -0.448667 4 H px
91 0.444038 5 H px 82 -0.362734 4 H py
Vector 82 Occ=0.000000D+00 E= 3.931049D+00
MO Center= 2.8D-01, -1.4D+00, -2.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -0.771369 5 H py 28 0.731493 1 C dyz
82 0.626116 4 H py 9 -0.589233 1 C pz
95 0.561731 5 H py 13 0.510640 1 C pz
22 -0.475563 1 C dyz 20 0.468622 1 C dxz
86 -0.441268 4 H pz 85 -0.413390 4 H py
Vector 83 Occ=0.000000D+00 E= 4.086279D+00
MO Center= 2.5D-01, -1.4D+00, -2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.760525 1 C px 25 -0.748347 1 C dxy
19 0.681513 1 C dxy 91 0.610308 5 H px
94 -0.609722 5 H px 84 -0.514685 4 H px
81 0.502981 4 H px 29 0.465338 1 C dzz
83 0.450039 4 H pz 93 -0.442801 5 H pz
Vector 84 Occ=0.000000D+00 E= 4.086280D+00
MO Center= 8.7D-01, -1.2D+00, -7.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.084811 1 C dxz 36 0.899892 2 H pz
39 -0.863766 2 H pz 13 0.829646 1 C pz
20 -0.823413 1 C dxz 81 0.568758 4 H px
84 -0.506800 4 H px 9 -0.470514 1 C pz
91 -0.398099 5 H px 22 0.393460 1 C dyz
Vector 85 Occ=0.000000D+00 E= 4.093478D+00
MO Center= 5.6D-01, -1.3D+00, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.262130 1 C py 44 1.058545 3 Cl s
35 0.741171 2 H py 38 -0.679468 2 H py
95 -0.607610 5 H py 92 0.601210 5 H py
85 -0.577330 4 H py 14 -0.564719 1 C s
11 -0.552872 1 C px 82 0.542229 4 H py
Vector 86 Occ=0.000000D+00 E= 4.432726D+00
MO Center= 4.6D-01, -1.1D+00, -1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.463107 3 Cl s 14 4.327259 1 C s
61 -2.631988 3 Cl s 44 2.167175 3 Cl s
74 -1.880951 3 Cl dyy 71 -1.657173 3 Cl dxx
76 -1.609237 3 Cl dzz 6 1.583068 1 C s
29 1.316828 1 C dzz 43 -1.298902 3 Cl s
Vector 87 Occ=0.000000D+00 E= 4.571833D+00
MO Center= -1.6D-01, 3.5D-01, 4.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.464156 3 Cl s 44 6.446860 3 Cl s
76 -4.023473 3 Cl dzz 71 -3.995345 3 Cl dxx
74 -3.864033 3 Cl dyy 43 -3.504235 3 Cl s
68 -3.053708 3 Cl dyy 65 -3.019389 3 Cl dxx
70 -3.012038 3 Cl dzz 61 -2.732573 3 Cl s
Vector 88 Occ=0.000000D+00 E= 5.039946D+00
MO Center= 6.6D-01, -1.1D+00, -4.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.144250 1 C px 34 0.906939 2 H px
88 0.884521 5 H s 31 -0.866214 2 H s
93 0.792917 5 H pz 9 0.747528 1 C pz
18 0.735195 1 C dxx 23 -0.624956 1 C dzz
22 -0.578702 1 C dyz 20 -0.546542 1 C dxz
Vector 89 Occ=0.000000D+00 E= 5.039947D+00
MO Center= 4.1D-01, -1.3D+00, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.198735 1 C pz 22 -1.173865 1 C dyz
78 -1.010795 4 H s 83 0.817531 4 H pz
20 -0.670374 1 C dxz 7 -0.629731 1 C px
82 -0.608953 4 H py 79 0.567049 4 H s
34 -0.544152 2 H px 31 0.521258 2 H s
Vector 90 Occ=0.000000D+00 E= 8.774300D+00
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.413458 1 C s 6 6.534331 1 C s
18 -3.201728 1 C dxx 21 -3.200906 1 C dyy
23 -3.201905 1 C dzz 27 -2.592568 1 C dyy
24 -2.568633 1 C dxx 29 -2.563506 1 C dzz
2 -1.826741 1 C s 45 -0.885079 3 Cl s
Vector 91 Occ=0.000000D+00 E= 1.438376D+01
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.901699 3 Cl s 45 4.839811 3 Cl s
42 -3.143138 3 Cl s 65 -2.592483 3 Cl dxx
68 -2.597963 3 Cl dyy 70 -2.591309 3 Cl dzz
71 -1.957905 3 Cl dxx 76 -1.962851 3 Cl dzz
74 -1.934813 3 Cl dyy 61 -1.442449 3 Cl s
Vector 92 Occ=0.000000D+00 E= 2.599573D+01
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.391434 3 Cl pz 48 3.362079 3 Cl pz
54 -2.402592 3 Cl pz 57 1.284445 3 Cl pz
49 0.602200 3 Cl px 46 0.596988 3 Cl px
60 -0.584694 3 Cl pz 52 -0.426616 3 Cl px
64 0.287980 3 Cl pz 90 0.257220 5 H s
Vector 93 Occ=0.000000D+00 E= 2.599573D+01
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.107302 3 Cl px 46 3.080407 3 Cl px
52 -2.201305 3 Cl px 50 1.425150 3 Cl py
47 1.412815 3 Cl py 55 1.176836 3 Cl px
53 -1.009619 3 Cl py 56 0.539750 3 Cl py
58 -0.535709 3 Cl px 51 -0.467355 3 Cl pz
Vector 94 Occ=0.000000D+00 E= 2.704892D+01
MO Center= -2.5D-01, 5.6D-01, 7.7D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.228626 3 Cl py 50 3.224399 3 Cl py
53 -2.494347 3 Cl py 56 1.777644 3 Cl py
46 -1.414268 3 Cl px 49 -1.412417 3 Cl px
52 1.092625 3 Cl px 55 -0.778680 3 Cl px
12 0.609468 1 C py 27 0.601690 1 C dyy
Vector 95 Occ=0.000000D+00 E= 3.482037D+01
MO Center= 4.6D-01, -1.0D+00, -1.4D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.662810 1 C s 6 5.555178 1 C s
2 -4.463862 1 C s 27 -2.883148 1 C dyy
24 -2.740131 1 C dxx 21 -2.718638 1 C dyy
29 -2.709495 1 C dzz 18 -2.694147 1 C dxx
23 -2.688900 1 C dzz 1 2.529808 1 C s
Vector 96 Occ=0.000000D+00 E= 2.213710D+02
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.978773 3 Cl s 42 -1.764663 3 Cl s
40 -1.555230 3 Cl s 44 1.099764 3 Cl s
45 1.092044 3 Cl s 43 0.784551 3 Cl s
65 -0.615137 3 Cl dxx 68 -0.616152 3 Cl dyy
70 -0.614920 3 Cl dzz 71 -0.437321 3 Cl dxx
center of mass
--------------
x = -0.06742642 y = 0.15393010 z = 0.02108746
moments of inertia (a.u.)
------------------
115.824085846148 44.875463417729 6.147862553448
44.875463417729 33.035423474108 -14.034918464426
6.147862553448 -14.034918464426 133.558574402836
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.308895 0.050788 0.050788 0.207319
1 0 1 0 -0.705174 -0.115983 -0.115983 -0.473208
1 0 0 1 -0.096607 -0.015881 -0.015881 -0.064845
2 2 0 0 -14.619958 -15.764711 -15.764711 16.909465
2 1 1 0 -0.510505 12.558913 12.558913 -25.628332
2 1 0 1 -0.069940 1.720549 1.720549 -3.511039
2 0 2 0 -13.678151 -38.934061 -38.934061 64.189971
2 0 1 1 0.159665 -3.927831 -3.927831 8.015327
2 0 0 2 -14.821699 -10.801511 -10.801511 6.781323
Saving state for dft with suffix hess
/home/bylaska/SNWC/tntjob_69080/dft-pbe0-C1Cl1H3-69080.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 144.8 date: Mon Mar 6 09:22:05 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 144.3
Time prior to 1st pass: 144.3
Resetting Diis
Total DFT energy = -499.934123238708
One electron energy = -790.267051574866
Coulomb energy = 273.575192634057
Exchange-Corr. energy = -34.568572917082
Nuclear repulsion energy = 51.326308619184
Numeric. integr. density = 25.999999012915
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.865283 -1.952520 -0.267493 0.005469 0.000811 0.000106
2 H 2.897769 -1.764656 -0.317596 0.000000 0.000000 0.000000
3 Cl -0.486173 1.109883 0.152051 0.000000 0.000000 0.000000
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 165.2 date: Mon Mar 6 09:22:25 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 164.8
Time prior to 1st pass: 164.8
Resetting Diis
Total DFT energy = -499.934123723208
One electron energy = -790.385480639678
Coulomb energy = 273.632856318173
Exchange-Corr. energy = -34.568573163037
Nuclear repulsion energy = 51.387073761334
Numeric. integr. density = 25.999999027946
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.845283 -1.952520 -0.267493 -0.005328 -0.000808 -0.000116
2 H 2.897769 -1.764656 -0.317596 0.000000 0.000000 0.000000
3 Cl -0.486173 1.109883 0.152051 0.000000 0.000000 0.000000
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 185.7 date: Mon Mar 6 09:22:45 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 185.2
Time prior to 1st pass: 185.2
Resetting Diis
Total DFT energy = -499.934131058981
One electron energy = -790.461848475837
Coulomb energy = 273.670042622796
Exchange-Corr. energy = -34.568573460041
Nuclear repulsion energy = 51.426248254102
Numeric. integr. density = 25.999999214640
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.942520 -0.267493 0.000789 0.003907 -0.000241
2 H 2.897769 -1.764656 -0.317596 0.000000 0.000000 0.000000
3 Cl -0.486173 1.109883 0.152051 0.000000 0.000000 0.000000
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 206.1 date: Mon Mar 6 09:23:06 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 205.6
Time prior to 1st pass: 205.6
Resetting Diis
Total DFT energy = -499.934131033590
One electron energy = -790.191479623757
Coulomb energy = 273.538399262165
Exchange-Corr. energy = -34.568572600137
Nuclear repulsion energy = 51.287521928139
Numeric. integr. density = 25.999999188968
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.962520 -0.267493 -0.000830 -0.003890 0.000266
2 H 2.897769 -1.764656 -0.317596 0.000000 0.000000 0.000000
3 Cl -0.486173 1.109883 0.152051 0.000000 0.000000 0.000000
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 226.6 date: Mon Mar 6 09:23:26 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 226.1
Time prior to 1st pass: 226.1
Resetting Diis
Total DFT energy = -499.934122000290
One electron energy = -790.344700486184
Coulomb energy = 273.612999687384
Exchange-Corr. energy = -34.568573204612
Nuclear repulsion energy = 51.366152003121
Numeric. integr. density = 25.999999194095
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.257493 0.000079 -0.000306 0.005706
2 H 2.897769 -1.764656 -0.317596 0.000000 0.000000 0.000000
3 Cl -0.486173 1.109883 0.152051 0.000000 0.000000 0.000000
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 247.1 date: Mon Mar 6 09:23:47 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 246.5
Time prior to 1st pass: 246.5
Resetting Diis
Total DFT energy = -499.934121888616
One electron energy = -790.307661125544
Coulomb energy = 273.594965024789
Exchange-Corr. energy = -34.568573092414
Nuclear repulsion energy = 51.347147304554
Numeric. integr. density = 25.999999184084
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.277493 -0.000143 0.000199 -0.005734
2 H 2.897769 -1.764656 -0.317596 0.000000 0.000000 0.000000
3 Cl -0.486173 1.109883 0.152051 0.000000 0.000000 0.000000
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 268.2 date: Mon Mar 6 09:24:08 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 267.0
Time prior to 1st pass: 267.0
Resetting Diis
Total DFT energy = -499.934133162440
One electron energy = -790.284793727023
Coulomb energy = 273.582527009469
Exchange-Corr. energy = -34.566636501775
Nuclear repulsion energy = 51.334770056889
Numeric. integr. density = 25.999999217548
Total iterative time = 13.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 -0.003258 -0.000352 0.000055
2 H 2.907769 -1.764656 -0.317596 0.003453 0.000326 -0.000067
3 Cl -0.486173 1.109883 0.152051 0.000000 0.000000 0.000000
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 292.8 date: Mon Mar 6 09:24:33 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 291.5
Time prior to 1st pass: 291.5
Resetting Diis
Total DFT energy = -499.934132776012
One electron energy = -790.368278075374
Coulomb energy = 273.625804594285
Exchange-Corr. energy = -34.570528732345
Nuclear repulsion energy = 51.378869437422
Numeric. integr. density = 25.999999104089
Total iterative time = 13.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 0.003372 0.000349 -0.000061
2 H 2.887769 -1.764656 -0.317596 -0.003557 -0.000334 0.000070
3 Cl -0.486173 1.109883 0.152051 0.000000 0.000000 0.000000
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 317.6 date: Mon Mar 6 09:24:57 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 316.3
Time prior to 1st pass: 316.3
Resetting Diis
Total DFT energy = -499.934147537914
One electron energy = -790.334642551806
Coulomb energy = 273.608693806369
Exchange-Corr. energy = -34.568484379810
Nuclear repulsion energy = 51.360285587334
Numeric. integr. density = 25.999997952137
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 -0.000353 -0.000436 0.000021
2 H 2.897769 -1.754656 -0.317596 0.000335 0.000553 -0.000001
3 Cl -0.486173 1.109883 0.152051 0.000000 0.000000 0.000000
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 339.0 date: Mon Mar 6 09:25:19 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 337.7
Time prior to 1st pass: 337.7
Resetting Diis
Total DFT energy = -499.934147538395
One electron energy = -790.318127001632
Coulomb energy = 273.599506931396
Exchange-Corr. energy = -34.568659475933
Nuclear repulsion energy = 51.353132007774
Numeric. integr. density = 25.999997775999
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 0.000343 0.000421 -0.000022
2 H 2.897769 -1.774656 -0.317596 -0.000320 -0.000550 -0.000000
3 Cl -0.486173 1.109883 0.152051 0.000000 0.000000 0.000000
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 360.4 date: Mon Mar 6 09:25:40 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 359.1
Time prior to 1st pass: 359.1
Resetting Diis
Total DFT energy = -499.934148358936
One electron energy = -790.328811816106
Coulomb energy = 273.605367995931
Exchange-Corr. energy = -34.568623012588
Nuclear repulsion energy = 51.357918473827
Numeric. integr. density = 25.999999769976
Total iterative time = 10.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 0.000055 0.000011 -0.000504
2 H 2.897769 -1.764656 -0.307596 -0.000064 0.000000 0.000461
3 Cl -0.486173 1.109883 0.152051 0.000000 0.000000 0.000000
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 381.9 date: Mon Mar 6 09:26:02 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 380.5
Time prior to 1st pass: 380.5
Resetting Diis
Total DFT energy = -499.934148355356
One electron energy = -790.323902801304
Coulomb energy = 273.602797733003
Exchange-Corr. energy = -34.568519594066
Nuclear repulsion energy = 51.355476307011
Numeric. integr. density = 25.999999757604
Total iterative time = 10.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 -0.000065 -0.000026 0.000504
2 H 2.897769 -1.764656 -0.327596 0.000080 0.000000 -0.000462
3 Cl -0.486173 1.109883 0.152051 0.000000 0.000000 0.000000
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 403.3 date: Mon Mar 6 09:26:23 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 401.9
Time prior to 1st pass: 401.9
Resetting Diis
Total DFT energy = -499.934147563044
One electron energy = -790.414156008728
Coulomb energy = 273.647733299964
Exchange-Corr. energy = -34.569317483363
Nuclear repulsion energy = 51.401592629084
Numeric. integr. density = 25.999999073305
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 -0.000527 0.000437 0.000060
2 H 2.897769 -1.764656 -0.317596 -0.000056 0.000308 0.000039
3 Cl -0.476173 1.109883 0.152051 0.000549 -0.000752 -0.000103
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 425.1 date: Mon Mar 6 09:26:45 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 423.6
Time prior to 1st pass: 423.6
Resetting Diis
Total DFT energy = -499.934147571636
One electron energy = -790.238373963681
Coulomb energy = 273.560327500556
Exchange-Corr. energy = -34.567831101651
Nuclear repulsion energy = 51.311729993140
Numeric. integr. density = 25.999999197746
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 0.000533 -0.000445 -0.000061
2 H 2.897769 -1.764656 -0.317596 0.000058 -0.000303 -0.000039
3 Cl -0.496173 1.109883 0.152051 -0.000558 0.000760 0.000105
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 446.7 date: Mon Mar 6 09:27:06 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 445.2
Time prior to 1st pass: 445.2
Resetting Diis
Total DFT energy = -499.934140689578
One electron energy = -790.124621732178
Coulomb energy = 273.502774143288
Exchange-Corr. energy = -34.566687701960
Nuclear repulsion energy = 51.254394601273
Numeric. integr. density = 25.999998736625
Total iterative time = 13.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 0.000449 -0.001354 -0.000141
2 H 2.897769 -1.764656 -0.317596 0.000052 -0.000120 -0.000017
3 Cl -0.486173 1.119883 0.152051 -0.000753 0.001938 0.000236
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 471.7 date: Mon Mar 6 09:27:31 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 470.2
Time prior to 1st pass: 470.2
Resetting Diis
Total DFT energy = -499.934140645459
One electron energy = -790.529127096354
Coulomb energy = 273.705922641230
Exchange-Corr. energy = -34.570480153053
Nuclear repulsion energy = 51.459543962718
Numeric. integr. density = 25.999998692803
Total iterative time = 13.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 -0.000461 0.001378 0.000144
2 H 2.897769 -1.764656 -0.317596 -0.000048 0.000122 0.000018
3 Cl -0.486173 1.099883 0.152051 0.000766 -0.001963 -0.000239
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 496.8 date: Mon Mar 6 09:27:57 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 495.2
Time prior to 1st pass: 495.2
Resetting Diis
Total DFT energy = -499.934149278026
One electron energy = -790.298663073187
Coulomb energy = 273.590311666826
Exchange-Corr. energy = -34.568340897776
Nuclear repulsion energy = 51.342543026110
Numeric. integr. density = 25.999999264150
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 0.000064 -0.000145 -0.000351
2 H 2.897769 -1.764656 -0.317596 0.000016 -0.000026 0.000005
3 Cl -0.486173 1.109883 0.162051 -0.000110 0.000249 0.000255
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 518.4 date: Mon Mar 6 09:28:18 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 516.8
Time prior to 1st pass: 516.8
Resetting Diis
Total DFT energy = -499.934149293107
One electron energy = -790.353639120397
Coulomb energy = 273.617647952512
Exchange-Corr. energy = -34.568805780086
Nuclear repulsion energy = 51.370647654864
Numeric. integr. density = 25.999999262220
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 -0.000056 0.000129 0.000348
2 H 2.897769 -1.764656 -0.317596 -0.000012 0.000029 -0.000004
3 Cl -0.486173 1.109883 0.142051 0.000100 -0.000232 -0.000251
4 H 0.281084 -3.133684 1.308800 0.000000 0.000000 0.000000
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 540.1 date: Mon Mar 6 09:28:40 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 538.5
Time prior to 1st pass: 538.5
Resetting Diis
Total DFT energy = -499.934146818850
One electron energy = -790.331337300807
Coulomb energy = 273.606332664961
Exchange-Corr. energy = -34.569023690502
Nuclear repulsion energy = 51.359881507499
Numeric. integr. density = 25.999999166756
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 -0.000714 -0.000518 0.000624
2 H 2.897769 -1.764656 -0.317596 -0.000061 -0.000175 0.000250
3 Cl -0.486173 1.109883 0.152051 0.000011 0.000141 -0.000080
4 H 0.291084 -3.133684 1.308800 0.000728 0.000479 -0.000700
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 562.0 date: Mon Mar 6 09:29:02 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 560.3
Time prior to 1st pass: 560.3
Resetting Diis
Total DFT energy = -499.934146804663
One electron energy = -790.321406738747
Coulomb energy = 273.601849150179
Exchange-Corr. energy = -34.568120615805
Nuclear repulsion energy = 51.353531399710
Numeric. integr. density = 25.999999179911
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 0.000728 0.000503 -0.000629
2 H 2.897769 -1.764656 -0.317596 0.000064 0.000174 -0.000250
3 Cl -0.486173 1.109883 0.152051 -0.000017 -0.000125 0.000085
4 H 0.271084 -3.133684 1.308800 -0.000735 -0.000480 0.000703
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 583.7 date: Mon Mar 6 09:29:24 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 582.1
Time prior to 1st pass: 582.1
Resetting Diis
Total DFT energy = -499.934142700525
One electron energy = -790.358598820574
Coulomb energy = 273.620563548296
Exchange-Corr. energy = -34.569637541663
Nuclear repulsion energy = 51.373530113416
Numeric. integr. density = 25.999997882913
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 -0.000508 -0.001320 0.001268
2 H 2.897769 -1.764656 -0.317596 -0.000018 0.000001 0.000020
3 Cl -0.486173 1.109883 0.152051 0.000006 -0.000246 0.000134
4 H 0.281084 -3.123684 1.308800 0.000481 0.001471 -0.001335
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 605.5 date: Mon Mar 6 09:29:45 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 603.8
Time prior to 1st pass: 603.8
Resetting Diis
Total DFT energy = -499.934142770297
One electron energy = -790.294310950194
Coulomb energy = 273.587698648718
Exchange-Corr. energy = -34.567512758760
Nuclear repulsion energy = 51.339982289939
Numeric. integr. density = 25.999998092241
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 0.000502 0.001301 -0.001241
2 H 2.897769 -1.764656 -0.317596 0.000021 -0.000001 -0.000021
3 Cl -0.486173 1.109883 0.152051 -0.000013 0.000260 -0.000130
4 H 0.281084 -3.143684 1.308800 -0.000471 -0.001463 0.001311
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 627.2 date: Mon Mar 6 09:30:07 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 625.4
Time prior to 1st pass: 625.4
Resetting Diis
Total DFT energy = -499.934138919596
One electron energy = -790.300531971599
Coulomb energy = 273.591350191739
Exchange-Corr. energy = -34.567263276253
Nuclear repulsion energy = 51.342306136517
Numeric. integr. density = 26.000000104663
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 0.000617 0.001232 -0.002189
2 H 2.897769 -1.764656 -0.317596 -0.000001 -0.000016 0.000009
3 Cl -0.486173 1.109883 0.152051 -0.000016 -0.000057 0.000068
4 H 0.281084 -3.133684 1.318800 -0.000691 -0.001305 0.002298
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 648.9 date: Mon Mar 6 09:30:29 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 647.2
Time prior to 1st pass: 647.2
Resetting Diis
Total DFT energy = -499.934138801232
One electron energy = -790.352376368731
Coulomb energy = 273.616909337097
Exchange-Corr. energy = -34.569892185658
Nuclear repulsion energy = 51.371220416060
Numeric. integr. density = 26.000000037093
Total iterative time = 10.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 -0.000632 -0.001287 0.002225
2 H 2.897769 -1.764656 -0.317596 0.000006 0.000018 -0.000011
3 Cl -0.486173 1.109883 0.152051 0.000010 0.000075 -0.000065
4 H 0.281084 -3.133684 1.298800 0.000708 0.001346 -0.002334
5 H 0.161700 -2.727764 -2.035964 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 670.7 date: Mon Mar 6 09:30:50 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 668.9
Time prior to 1st pass: 668.9
Resetting Diis
Total DFT energy = -499.934146224892
One electron energy = -790.333425716184
Coulomb energy = 273.607367795505
Exchange-Corr. energy = -34.569124371104
Nuclear repulsion energy = 51.361036066891
Numeric. integr. density = 25.999999137917
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 -0.000819 -0.000417 -0.000859
2 H 2.897769 -1.764656 -0.317596 -0.000080 -0.000109 -0.000279
3 Cl -0.486173 1.109883 0.152051 0.000019 0.000119 0.000115
4 H 0.281084 -3.133684 1.308800 0.000037 0.000043 0.000092
5 H 0.171700 -2.727764 -2.035964 0.000843 0.000364 0.000931
atom: 5 xyz: 1(-) wall time: 692.5 date: Mon Mar 6 09:31:12 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 690.6
Time prior to 1st pass: 690.6
Resetting Diis
Total DFT energy = -499.934146225581
One electron energy = -790.319329234278
Coulomb energy = 273.600819466097
Exchange-Corr. energy = -34.568020745341
Nuclear repulsion energy = 51.352384287942
Numeric. integr. density = 25.999999160067
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 0.000833 0.000400 0.000855
2 H 2.897769 -1.764656 -0.317596 0.000082 0.000109 0.000277
3 Cl -0.486173 1.109883 0.152051 -0.000025 -0.000103 -0.000114
4 H 0.281084 -3.133684 1.308800 -0.000039 -0.000041 -0.000088
5 H 0.151700 -2.727764 -2.035964 -0.000851 -0.000365 -0.000930
atom: 5 xyz: 2(+) wall time: 714.1 date: Mon Mar 6 09:31:34 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 712.2
Time prior to 1st pass: 712.2
Resetting Diis
Total DFT energy = -499.934145633952
One electron energy = -790.351479846399
Coulomb energy = 273.617036488988
Exchange-Corr. energy = -34.569294595630
Nuclear repulsion energy = 51.369592319090
Numeric. integr. density = 25.999997855106
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 -0.000402 -0.000788 -0.000888
2 H 2.897769 -1.764656 -0.317596 -0.000022 0.000002 -0.000024
3 Cl -0.486173 1.109883 0.152051 -0.000009 -0.000212 -0.000201
4 H 0.281084 -3.133684 1.308800 0.000071 0.000095 0.000152
5 H 0.161700 -2.717764 -2.035964 0.000363 0.000903 0.000961
atom: 5 xyz: 2(-) wall time: 735.8 date: Mon Mar 6 09:31:56 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 733.9
Time prior to 1st pass: 733.9
Resetting Diis
Total DFT energy = -499.934145612507
One electron energy = -790.301356896153
Coulomb energy = 273.591192324476
Exchange-Corr. energy = -34.567851727475
Nuclear repulsion energy = 51.343870686646
Numeric. integr. density = 25.999997848694
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 0.000405 0.000782 0.000879
2 H 2.897769 -1.764656 -0.317596 0.000024 -0.000000 0.000023
3 Cl -0.486173 1.109883 0.152051 0.000003 0.000226 0.000202
4 H 0.281084 -3.133684 1.308800 -0.000070 -0.000098 -0.000148
5 H 0.161700 -2.737764 -2.035964 -0.000361 -0.000910 -0.000957
atom: 5 xyz: 3(+) wall time: 757.5 date: Mon Mar 6 09:32:17 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 755.6
Time prior to 1st pass: 755.6
Resetting Diis
Total DFT energy = -499.934136743971
One electron energy = -790.359786850608
Coulomb energy = 273.621323908606
Exchange-Corr. energy = -34.570244075501
Nuclear repulsion energy = 51.374570273532
Numeric. integr. density = 25.999999749558
Total iterative time = 13.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 -0.000877 -0.000914 -0.002674
2 H 2.897769 -1.764656 -0.317596 0.000019 0.000022 0.000030
3 Cl -0.486173 1.109883 0.152051 0.000009 0.000008 0.000028
4 H 0.281084 -3.133684 1.308800 -0.000097 -0.000093 -0.000178
5 H 0.161700 -2.727764 -2.025964 0.000946 0.000977 0.002794
atom: 5 xyz: 3(-) wall time: 782.4 date: Mon Mar 6 09:32:42 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 780.5
Time prior to 1st pass: 780.5
Resetting Diis
Total DFT energy = -499.934136992846
One electron energy = -790.293177668532
Coulomb energy = 273.586958047138
Exchange-Corr. energy = -34.566915602070
Nuclear repulsion energy = 51.338998230619
Numeric. integr. density = 25.999999881774
Total iterative time = 13.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.855283 -1.952520 -0.267493 0.000849 0.000864 0.002609
2 H 2.897769 -1.764656 -0.317596 -0.000014 -0.000020 -0.000026
3 Cl -0.486173 1.109883 0.152051 -0.000015 0.000009 -0.000026
4 H 0.281084 -3.133684 1.308800 0.000096 0.000090 0.000179
5 H 0.161700 -2.727764 -2.045964 -0.000916 -0.000944 -0.002736
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.5398 0.0810 0.0111 -0.3315 -0.0348 0.0060 -0.0530 0.0455
2 0.0810 0.3898 -0.0253 -0.0350 -0.0428 0.0019 0.0441 -0.1366
3 0.0111 -0.0253 0.5720 0.0058 0.0022 -0.0504 0.0060 -0.0142
4 -0.3315 -0.0350 0.0058 0.3505 0.0329 -0.0071 -0.0057 0.0050
5 -0.0348 -0.0428 0.0022 0.0329 0.0552 -0.0000 0.0306 -0.0121
6 0.0060 0.0019 -0.0504 -0.0071 -0.0000 0.0461 0.0039 -0.0018
7 -0.0530 0.0441 0.0060 -0.0057 0.0306 0.0039 0.0553 -0.0758
8 0.0455 -0.1366 -0.0142 0.0050 -0.0121 -0.0018 -0.0758 0.1951
9 0.0060 -0.0137 -0.0349 0.0014 -0.0027 0.0005 -0.0104 0.0239
10 -0.0721 -0.0510 0.0626 -0.0063 -0.0175 0.0250 0.0014 0.0133
11 -0.0505 -0.1311 0.1255 -0.0020 0.0001 0.0021 0.0009 -0.0253
12 0.0625 0.1259 -0.2207 -0.0004 -0.0017 0.0010 -0.0013 -0.0066
13 -0.0826 -0.0408 -0.0857 -0.0081 -0.0109 -0.0278 0.0022 0.0111
14 -0.0404 -0.0785 -0.0883 -0.0023 0.0001 -0.0024 -0.0006 -0.0219
15 -0.0863 -0.0889 -0.2642 0.0016 0.0021 0.0028 0.0012 -0.0001
9 10 11 12 13 14 15
1 0.0060 -0.0721 -0.0505 0.0625 -0.0826 -0.0404 -0.0863
2 -0.0137 -0.0510 -0.1311 0.1259 -0.0408 -0.0785 -0.0889
3 -0.0349 0.0626 0.1255 -0.2207 -0.0857 -0.0883 -0.2642
4 0.0014 -0.0063 -0.0020 -0.0004 -0.0081 -0.0023 0.0016
5 -0.0027 -0.0175 0.0001 -0.0017 -0.0109 0.0001 0.0021
6 0.0005 0.0250 0.0021 0.0010 -0.0278 -0.0024 0.0028
7 -0.0104 0.0014 0.0009 -0.0013 0.0022 -0.0006 0.0012
8 0.0239 0.0133 -0.0253 -0.0066 0.0111 -0.0219 -0.0001
9 0.0253 -0.0083 0.0132 0.0066 0.0115 -0.0202 0.0027
10 -0.0083 0.0731 0.0478 -0.0701 0.0038 0.0071 -0.0096
11 0.0132 0.0478 0.1467 -0.1324 0.0042 0.0096 -0.0092
12 0.0066 -0.0701 -0.1324 0.2316 0.0090 0.0150 -0.0178
13 0.0115 0.0038 0.0042 0.0090 0.0847 0.0363 0.0931
14 -0.0202 0.0071 0.0096 0.0150 0.0363 0.0907 0.0960
15 0.0027 -0.0096 -0.0092 -0.0178 0.0931 0.0960 0.2765
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.1755 [ 0.8430]
d_dipole_x/ = -0.2015 [ -0.9679]
d_dipole_x/ = -0.0282 [ -0.1356]
d_dipole_x/ = -0.0678 [ -0.3259]
d_dipole_x/ = 0.0246 [ 0.1180]
d_dipole_x/ = 0.0048 [ 0.0231]
d_dipole_x/ = -0.2282 [ -1.0962]
d_dipole_x/ = 0.1099 [ 0.5279]
d_dipole_x/ = 0.0207 [ 0.0995]
d_dipole_x/ = 0.0598 [ 0.2871]
d_dipole_x/ = 0.0178 [ 0.0857]
d_dipole_x/ = 0.0424 [ 0.2038]
d_dipole_x/ = 0.0543 [ 0.2608]
d_dipole_x/ = 0.0236 [ 0.1132]
d_dipole_x/ = -0.0232 [ -0.1115]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.2051 [ -0.9851]
d_dipole_y/ = 0.5488 [ 2.6359]
d_dipole_y/ = 0.0645 [ 0.3096]
d_dipole_y/ = 0.0572 [ 0.2747]
d_dipole_y/ = -0.0095 [ -0.0458]
d_dipole_y/ = -0.0075 [ -0.0363]
d_dipole_y/ = 0.1270 [ 0.6100]
d_dipole_y/ = -0.4368 [ -2.0980]
d_dipole_y/ = -0.0473 [ -0.2271]
d_dipole_y/ = 0.0253 [ 0.1217]
d_dipole_y/ = -0.0513 [ -0.2463]
d_dipole_y/ = 0.0463 [ 0.2223]
d_dipole_y/ = 0.0305 [ 0.1464]
d_dipole_y/ = -0.0236 [ -0.1133]
d_dipole_y/ = -0.0782 [ -0.3754]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0281 [ -0.1349]
d_dipole_z/ = 0.0630 [ 0.3028]
d_dipole_z/ = 0.0936 [ 0.4497]
d_dipole_z/ = 0.0127 [ 0.0608]
d_dipole_z/ = -0.0130 [ -0.0625]
d_dipole_z/ = 0.0893 [ 0.4289]
d_dipole_z/ = 0.0174 [ 0.0836]
d_dipole_z/ = -0.0344 [ -0.1651]
d_dipole_z/ = -0.1907 [ -0.9160]
d_dipole_z/ = 0.0398 [ 0.1913]
d_dipole_z/ = 0.0531 [ 0.2550]
d_dipole_z/ = 0.0006 [ 0.0027]
d_dipole_z/ = -0.0379 [ -0.1821]
d_dipole_z/ = -0.0611 [ -0.2937]
d_dipole_z/ = -0.0106 [ -0.0511]
triangle hessian written to /home/bylaska/SNWC/tntjob_69080/dft-pbe0-C1Cl1H3-69080.hess
derivative dipole written to /home/bylaska/SNWC/tntjob_69080/dft-pbe0-C1Cl1H3-69080.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/SNWC/tntjob_69080/dft-pbe0-C1Cl1H3-69080.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
C 1 8.5528328D-01 -1.9525197D+00 -2.6749266D-01 1.2000000D+01
H 2 2.8977694D+00 -1.7646557D+00 -3.1759605D-01 1.0078250D+00
Cl 3 -4.8617261D-01 1.1098832D+00 1.5205130D-01 3.4968850D+01
H 4 2.8108450D-01 -3.1336840D+00 1.3087998D+00 1.0078250D+00
H 5 1.6170028D-01 -2.7277641D+00 -2.0359645D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.49865D+01
2 6.74649D+00 3.24856D+01
3 9.23104D-01 -2.10842D+00 4.76664D+01
4 -9.53284D+01 -1.00730D+01 1.66243D+00 3.47784D+02
5 -1.00036D+01 -1.23181D+01 6.20559D-01 3.26281D+01 5.47290D+01
6 1.72736D+00 5.33986D-01 -1.44896D+01 -7.00296D+00 -2.52915D-02 4.57821D+01
7 -2.58785D+00 2.15428D+00 2.95273D-01 -9.65843D-01 5.14801D+00 6.64535D-01 1.58165D+00
8 2.22228D+00 -6.66740D+00 -6.94328D-01 8.44091D-01 -2.03255D+00 -2.95243D-01 -2.16671D+00 5.57827D+00
9 2.92198D-01 -6.66919D-01 -1.70468D+00 2.35841D-01 -4.62537D-01 7.87534D-02 -2.98763D-01 6.83368D-01 7.24312D-01
10 -2.07237D+01 -1.46695D+01 1.80140D+01 -6.24048D+00 -1.73200D+01 2.48254D+01 2.30406D-01 2.24400D+00 -1.39505D+00 7.25736D+01
11 -1.45263D+01 -3.76853D+01 3.60799D+01 -1.96466D+00 7.32440D-02 2.06232D+00 1.56431D-01 -4.26879D+00 2.22547D+00 4.73931D+01
12 1.79600D+01 3.62088D+01 -6.34659D+01 -3.75634D-01 -1.68163D+00 9.87245D-01 -2.20152D-01 -1.10863D+00 1.11646D+00 -6.95096D+01
13 -2.37553D+01 -1.17364D+01 -2.46471D+01 -8.04879D+00 -1.08123D+01 -2.75964D+01 3.66777D-01 1.87212D+00 1.93398D+00 3.80037D+00
14 -1.16052D+01 -2.25739D+01 -2.54018D+01 -2.28156D+00 1.09891D-01 -2.34506D+00 -1.05165D-01 -3.68810D+00 -3.39462D+00 7.01774D+00
15 -2.48225D+01 -2.55650D+01 -7.59671D+01 1.60680D+00 2.11803D+00 2.75484D+00 2.00603D-01 -1.24997D-02 4.55780D-01 -9.55006D+00
11 12 13 14 15
----- ----- ----- ----- -----
11 1.45591D+02
12 -1.31400D+02 2.29792D+02
13 4.12810D+00 8.91696D+00 8.40585D+01
14 9.54149D+00 1.48405D+01 3.60415D+01 8.99674D+01
15 -9.11719D+00 -1.76890D+01 9.23751D+01 9.52202D+01 2.74384D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -33.15 17.88 26.94 42.60 62.67 83.08
1 -0.12950 0.05541 0.14375 -0.08549 0.07481 0.00828
2 -0.08881 -0.01943 -0.06201 -0.10506 0.05404 -0.02413
3 -0.02312 0.02412 0.02428 -0.08329 -0.18817 0.12216
4 -0.12834 0.05376 0.13272 -0.07161 0.07828 0.02722
5 -0.10704 -0.01145 0.03642 -0.24404 0.09518 -0.08646
6 -0.01693 -0.00733 -0.05211 -0.03493 0.04980 0.63576
7 -0.09830 0.05406 0.00661 0.11665 -0.02577 0.00240
8 -0.08258 -0.03732 -0.11120 -0.02405 -0.01442 -0.00890
9 0.03170 0.14958 -0.05807 -0.03455 0.00534 -0.00869
10 -0.14396 0.08808 0.25449 -0.20086 -0.07175 -0.41515
11 -0.11165 -0.07287 -0.02496 -0.10625 -0.13163 -0.10770
12 -0.04551 -0.00387 0.09241 -0.12593 -0.37905 -0.09411
13 -0.13485 0.02541 0.12255 -0.10046 0.27763 0.41748
14 -0.04877 0.03631 -0.16983 -0.01230 0.23686 0.11059
15 -0.03855 0.01148 0.07978 -0.11813 -0.34784 -0.09738
7 8 9 10 11 12
Frequency 753.51 1033.44 1034.79 1378.35 1481.20 1481.71
1 0.08963 0.09668 -0.01833 -0.04051 0.04088 0.03975
2 -0.20824 0.04294 0.00601 0.08845 0.01307 0.02405
3 -0.02697 -0.01476 -0.10603 0.01229 0.04597 -0.04195
4 0.08044 0.16588 -0.01628 0.03234 -0.01509 0.02081
5 -0.13541 -0.67602 0.07315 -0.53944 0.29340 0.18449
6 -0.02128 -0.04797 0.26663 -0.06707 -0.48496 0.51668
7 -0.03611 -0.01870 0.00355 -0.00414 0.00202 0.00194
8 0.08367 -0.00800 -0.00110 0.00919 0.00071 0.00140
9 0.01130 0.00294 0.02002 0.00133 0.00232 -0.00208
10 0.05784 -0.36695 -0.12344 0.28845 -0.60547 0.01971
11 -0.15358 0.31210 0.50896 -0.39930 -0.13005 -0.29697
12 -0.00125 0.01392 0.22845 -0.21267 -0.30635 -0.26176
13 0.05470 -0.30831 0.23767 0.29793 0.06457 -0.58088
14 -0.14985 0.12461 -0.61337 -0.43893 -0.33899 -0.22272
15 -0.03631 0.10991 0.06071 0.09116 0.16389 0.31575
13 14 15
Frequency 3099.79 3193.26 3198.94
1 -0.01525 -0.05894 -0.05949
2 0.03815 -0.03381 -0.01631
3 0.00584 0.06054 -0.06671
4 0.55326 0.56500 0.53103
5 0.06549 0.06022 0.05926
6 -0.01198 -0.00034 -0.02567
7 -0.00006 0.00013 0.00010
8 0.00010 -0.00000 0.00005
9 0.00003 -0.00009 0.00015
10 -0.16761 0.20721 -0.08184
11 -0.31752 0.41182 -0.13649
12 0.44477 -0.57098 0.17147
13 -0.20469 -0.07563 0.25382
14 -0.20707 -0.07202 0.26790
15 -0.49970 -0.14602 0.64564
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -33.150 || 0.021 0.037 0.067
2 17.882 || 0.007 0.018 -0.146
3 26.939 || 0.160 0.055 0.094
4 42.600 || 0.216 0.092 0.054
5 62.670 || -0.073 -0.123 0.214
6 83.077 || -0.014 0.017 0.125
7 753.513 || -0.328 0.733 0.102
8 1033.444 || -0.231 -0.123 0.046
9 1034.790 || 0.051 -0.025 0.288
10 1378.351 || -0.165 0.436 0.064
11 1481.196 || -0.245 -0.116 -0.281
12 1481.710 || -0.244 -0.173 0.279
13 3099.785 || -0.229 0.604 0.052
14 3193.261 || 0.236 0.011 -0.241
15 3198.941 || -0.168 -0.035 -0.217
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -33.150 || 0.000273 0.006 0.266 0.436
2 17.882 || 0.000935 0.022 0.911 1.491
3 26.939 || 0.001619 0.037 1.578 2.584
4 42.600 || 0.002517 0.058 2.454 4.016
5 62.670 || 0.002864 0.066 2.792 4.570
6 83.077 || 0.000701 0.016 0.683 1.118
7 753.513 || 0.028420 0.656 27.705 45.348
8 1033.444 || 0.003049 0.070 2.972 4.865
9 1034.790 || 0.003738 0.086 3.644 5.965
10 1378.351 || 0.009597 0.221 9.356 15.314
11 1481.196 || 0.006594 0.152 6.428 10.521
12 1481.710 || 0.007231 0.167 7.049 11.537
13 3099.785 || 0.018222 0.420 17.763 29.075
14 3193.261 || 0.004927 0.114 4.803 7.862
15 3198.941 || 0.003320 0.077 3.236 5.297
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.0345D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.49629D+01
2 6.75170D+00 3.24544D+01
3 9.36576D-01 -2.10098D+00 4.76158D+01
4 -9.53077D+01 -9.91479D+00 1.59030D+00 3.48240D+02
5 -1.00939D+01 -1.25195D+01 6.22749D-01 3.27080D+01 5.48473D+01
6 1.69913D+00 5.79091D-01 -1.46347D+01 -7.02664D+00 1.10300D-02 4.58618D+01
7 -2.59135D+00 2.20462D+00 3.08482D-01 -9.25985D-01 5.13968D+00 6.70464D-01 1.57322D+00
8 2.22132D+00 -6.65184D+00 -7.01577D-01 9.15433D-01 -1.99125D+00 -3.02432D-01 -2.17062D+00 5.57898D+00
9 3.01901D-01 -6.82555D-01 -1.71915D+00 1.60959D-01 -4.55046D-01 1.05435D-01 -2.97701D-01 6.76973D-01 7.16447D-01
10 -2.07231D+01 -1.46771D+01 1.80785D+01 -6.27317D+00 -1.72769D+01 2.48897D+01 2.42851D-01 2.27671D+00 -1.40704D+00 7.25174D+01
11 -1.46031D+01 -3.76715D+01 3.61774D+01 -1.82552D+00 -4.05677D-02 2.18215D+00 1.54295D-01 -4.26671D+00 2.22983D+00 4.74262D+01
12 1.80450D+01 3.62312D+01 -6.35414D+01 -6.60836D-01 -1.62534D+00 1.10973D+00 -2.07350D-01 -1.19291D+00 1.13829D+00 -6.94559D+01
13 -2.38551D+01 -1.16919D+01 -2.47176D+01 -7.64064D+00 -1.08759D+01 -2.76755D+01 3.57952D-01 1.92884D+00 1.95792D+00 3.83289D+00
14 -1.16853D+01 -2.26148D+01 -2.54179D+01 -2.06256D+00 1.22866D-01 -2.40995D+00 -1.15360D-01 -3.65170D+00 -3.40722D+00 7.08519D+00
15 -2.47542D+01 -2.55400D+01 -7.60019D+01 1.25182D+00 2.14586D+00 2.90650D+00 2.26020D-01 -7.14479D-02 4.68221D-01 -9.52778D+00
11 12 13 14 15
----- ----- ----- ----- -----
11 1.45759D+02
12 -1.31306D+02 2.29309D+02
13 3.88016D+00 9.07167D+00 8.40142D+01
14 9.40452D+00 1.49374D+01 3.59784D+01 9.00182D+01
15 -8.84604D+00 -1.78665D+01 9.23621D+01 9.52501D+01 2.74456D+02
center of mass
--------------
x = -0.06742642 y = 0.15393010 z = 0.02108746
moments of inertia (a.u.)
------------------
115.824085846148 44.875463417729 6.147862553448
44.875463417729 33.035423474108 -14.034918464426
6.147862553448 -14.034918464426 133.558574402836
Rotational Constants
--------------------
A= 5.255181 cm-1 ( 7.560865 K)
B= 0.444343 cm-1 ( 0.639296 K)
C= 0.444343 cm-1 ( 0.639296 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 23.807 kcal/mol ( 0.037939 au)
Thermal correction to Energy = 25.694 kcal/mol ( 0.040946 au)
Thermal correction to Enthalpy = 26.286 kcal/mol ( 0.041890 au)
Total Entropy = 58.062 cal/mol-K
- Translational = 37.635 cal/mol-K (mol. weight = 49.9923)
- Rotational = 19.972 cal/mol-K (symmetry # = 1)
- Vibrational = 0.456 cal/mol-K
Cv (constant volume heat capacity) = 7.642 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 1.683 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00
1 -0.00013 0.03149 0.00433 0.22418 0.01218 -0.04419
2 -0.14143 -0.03999 -0.01268 0.06880 0.02017 0.00065
3 -0.00047 0.00195 -0.01396 -0.01445 -0.17602 -0.16628
4 -0.00005 0.03854 0.00532 0.21464 -0.00404 -0.02825
5 -0.14178 -0.12462 -0.01558 0.20411 0.08388 -0.07461
6 0.00156 -0.02784 0.01555 0.10396 -0.59810 0.20133
7 0.00006 0.16374 -0.00217 0.00026 -0.00025 0.00771
8 -0.14143 0.01818 0.00550 -0.03116 -0.00940 0.00056
9 0.00021 0.00024 -0.16746 -0.00073 0.00011 0.00026
10 -0.00183 0.00477 -0.02501 0.21438 0.37108 -0.35655
11 -0.14231 -0.00576 0.05389 -0.01409 0.05183 -0.17825
12 -0.00175 0.01786 0.02524 -0.08013 -0.02156 -0.41411
13 0.00137 -0.02521 0.03644 0.37284 -0.32333 0.22227
14 -0.14018 -0.02317 -0.08686 0.07413 -0.05811 0.25485
15 -0.00161 0.01682 0.00596 -0.07508 -0.01012 -0.38221
7 8 9 10 11 12
P.Frequency 752.57 1035.28 1037.83 1379.06 1481.49 1482.16
1 0.09066 0.09145 -0.03622 -0.03963 0.05699 -0.00432
2 -0.20715 0.03380 -0.02922 0.08924 0.02474 -0.00907
3 -0.02855 0.04443 0.09638 0.01120 0.00785 0.06213
4 0.08220 0.14863 -0.07542 0.03347 0.00223 -0.02587
5 -0.13888 -0.60669 0.30130 -0.53906 0.34685 0.04012
6 -0.01935 -0.18256 -0.19756 -0.05640 -0.03610 -0.71003
7 -0.03668 -0.01745 0.00686 -0.00406 0.00283 -0.00028
8 0.08374 -0.00639 0.00571 0.00918 0.00137 -0.00042
9 0.01151 -0.00850 -0.01839 0.00127 0.00043 0.00306
10 0.05587 -0.24237 0.30388 0.28984 -0.45150 -0.40116
11 -0.15109 -0.01107 -0.59924 -0.40194 -0.28792 0.13519
12 -0.00283 -0.11166 -0.20175 -0.21593 -0.40095 -0.00210
13 0.05526 -0.38951 -0.03518 0.28957 -0.32744 0.48827
14 -0.14919 0.43690 0.44760 -0.44014 -0.40109 -0.05270
15 -0.03732 0.06025 -0.11006 0.09496 0.32860 -0.13388
13 14 15
P.Frequency 3099.84 3193.97 3199.13
1 -0.01464 -0.04504 -0.07064
2 0.03858 -0.02901 -0.02309
3 0.00472 0.07354 -0.05234
4 0.54808 0.44574 0.63908
5 0.06511 0.04689 0.07093
6 -0.01236 0.00479 -0.02500
7 -0.00005 0.00010 0.00014
8 0.00010 0.00003 0.00006
9 0.00001 -0.00015 0.00011
10 -0.17077 0.21764 -0.03564
11 -0.32353 0.42769 -0.04495
12 0.45205 -0.58819 0.04491
13 -0.20140 -0.13075 0.23276
14 -0.20449 -0.13028 0.24706
15 -0.49634 -0.28712 0.59937
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.017 0.019 0.006
2 -0.000 || -0.139 -0.058 0.003
3 -0.000 || 0.005 -0.013 0.177
4 0.000 || 0.222 0.154 -0.014
5 0.000 || 0.024 0.014 -0.175
6 0.000 || 0.091 -0.041 0.190
7 752.569 || -0.327 0.733 0.102
8 1035.283 || -0.223 -0.088 -0.116
9 1037.825 || 0.082 0.083 -0.267
10 1379.058 || -0.168 0.435 0.070
11 1481.486 || -0.343 -0.203 -0.034
12 1482.158 || 0.026 0.062 -0.394
13 3099.840 || -0.226 0.605 0.048
14 3193.972 || 0.197 -0.005 -0.283
15 3199.134 || -0.214 -0.037 -0.161
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000029 0.001 0.028 0.046
2 -0.000 || 0.000989 0.023 0.964 1.578
3 -0.000 || 0.001369 0.032 1.334 2.184
4 0.000 || 0.003170 0.073 3.091 5.059
5 0.000 || 0.001356 0.031 1.322 2.163
6 0.000 || 0.001990 0.046 1.940 3.176
7 752.569 || 0.028363 0.654 27.650 45.258
8 1035.283 || 0.003077 0.071 3.000 4.910
9 1037.825 || 0.003680 0.085 3.588 5.873
10 1379.058 || 0.009619 0.222 9.377 15.348
11 1481.486 || 0.006944 0.160 6.769 11.080
12 1482.158 || 0.006937 0.160 6.762 11.069
13 3099.840 || 0.018172 0.419 17.715 28.995
14 3193.972 || 0.005148 0.119 5.018 8.214
15 3199.134 || 0.003164 0.073 3.084 5.048
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 671.2s wall: 672.8s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 1.000 1.172
3 17.000 1.750
4 1.000 1.172
5 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.85528328 -1.95251967 -0.26749266 2.096
2 2.89776938 -1.76465570 -0.31759605 1.172
3 -0.48617261 1.10988316 0.15205130 1.750
4 0.28108450 -3.13368402 1.30879981 1.172
5 0.16170028 -2.72776406 -2.03596446 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 100, 0 ) 0
2 ( 30, 0 ) 0
3 ( 88, 0 ) 0
4 ( 30, 0 ) 0
5 ( 29, 0 ) 0
number of -cosmo- surface points = 277
molecular surface = 70.103 angstrom**2
molecular volume = 43.850 angstrom**3
G(cav/disp) = 1.211 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 96
number of shells: 44
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
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.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
H 0.35 45 11.0 434
Cl 1.00 88 12.0 590
Grid pruning is: on
Number of quadrature shells: 272
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 *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl1H3 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 805.4
Time prior to 1st pass: 805.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254194
Stack Space remaining (MW): 62.26 62258524
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -499.9341505158 -5.51D+02 8.76D-08 4.87D-11 808.8
d= 0,ls=0.0,diis 2 -499.9341505158 -4.55D-12 6.39D-08 2.38D-11 812.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252970
Stack Space remaining (MW): 62.26 62258524
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -499.9381378215 -3.99D-03 1.08D-03 1.83D-03 815.9
d= 0,ls=0.0,diis 2 -499.9387976633 -6.60D-04 3.00D-04 4.70D-04 819.7
d= 0,ls=0.0,diis 3 -499.9388535571 -5.59D-05 8.76D-05 1.48D-04 823.6
d= 0,ls=0.0,diis 4 -499.9388698668 -1.63D-05 2.13D-05 8.08D-06 827.4
d= 0,ls=0.0,diis 5 -499.9388707407 -8.74D-07 7.19D-06 1.40D-06 831.2
Total DFT energy = -499.938870740745
One electron energy = -790.725213516782
Coulomb energy = 273.727425582451
Exchange-Corr. energy = -34.572060548802
Nuclear repulsion energy = 51.356741977478
COSMO energy = 0.274235764910
Numeric. integr. density = 25.999999218609
Total iterative time = 25.8s
COSMO solvation results
-----------------------
gas phase energy = -499.934150515799
sol phase energy = -499.938870740745
(electrostatic) solvation energy = 0.004720224946 ( 2.96 kcal/mol)
COSMO solvation results
-----------------------
gas phase energy = -499.934150515799
sol phase energy = -499.938870740745
(electrostatic) solvation energy = 0.004720224946 ( 2.96 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017318D+02
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.653837 3 Cl s 40 0.411802 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.027532D+01
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565106 1 C s 2 0.455459 1 C s
10 0.050929 1 C s 6 0.026546 1 C s
Vector 3 Occ=2.000000D+00 E=-9.541147D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.609958 3 Cl s 42 0.503298 3 Cl s
41 -0.328082 3 Cl s 40 -0.121795 3 Cl s
Vector 4 Occ=2.000000D+00 E=-7.277683D+00
MO Center= -2.6D-01, 5.9D-01, 8.1D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.118540 3 Cl py 46 -0.490360 3 Cl px
50 0.300331 3 Cl py 48 0.153438 3 Cl pz
49 -0.131663 3 Cl px 53 0.049322 3 Cl py
51 0.041199 3 Cl pz
Vector 5 Occ=2.000000D+00 E=-7.268469D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.101386 3 Cl pz 46 0.544001 3 Cl px
51 0.295647 3 Cl pz 49 0.146027 3 Cl px
47 0.087401 3 Cl py 54 0.047503 3 Cl pz
Vector 6 Occ=2.000000D+00 E=-7.268463D+00
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.989949 3 Cl px 48 -0.529160 3 Cl pz
47 0.506575 3 Cl py 49 0.265734 3 Cl px
51 -0.142043 3 Cl pz 50 0.135981 3 Cl py
52 0.042696 3 Cl px
Vector 7 Occ=2.000000D+00 E=-8.864024D-01
MO Center= -4.3D-02, 9.8D-02, 1.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.611624 3 Cl s 43 -0.342096 3 Cl s
6 0.233068 1 C s 45 0.233508 3 Cl s
42 -0.185766 3 Cl s 41 0.091336 3 Cl s
2 -0.085843 1 C s 74 0.077386 3 Cl dyy
56 -0.076511 3 Cl py 61 0.069026 3 Cl s
Vector 8 Occ=2.000000D+00 E=-6.988340D-01
MO Center= 3.0D-01, -6.8D-01, -9.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.411009 1 C s 44 -0.376796 3 Cl s
43 0.211003 3 Cl s 45 -0.199396 3 Cl s
2 -0.141731 1 C s 10 0.138460 1 C s
42 0.114929 3 Cl s 31 0.099984 2 H s
78 0.099887 4 H s 88 0.099976 5 H s
Vector 9 Occ=2.000000D+00 E=-4.630814D-01
MO Center= 4.0D-01, -8.8D-01, -3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.212847 5 H s 7 0.195840 1 C px
9 0.192434 1 C pz 31 0.163519 2 H s
87 -0.142511 5 H s 55 0.140648 3 Cl px
57 0.137879 3 Cl pz 3 0.135716 1 C px
5 0.133336 1 C pz 11 0.118668 1 C px
Vector 10 Occ=2.000000D+00 E=-4.630279D-01
MO Center= 3.9D-01, -9.3D-01, 5.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.217331 4 H s 9 0.201765 1 C pz
7 -0.167388 1 C px 31 -0.151135 2 H s
77 0.145574 4 H s 57 0.144696 3 Cl pz
5 0.139798 1 C pz 13 0.122035 1 C pz
55 -0.120163 3 Cl px 3 -0.116005 1 C px
Vector 11 Occ=2.000000D+00 E=-4.356729D-01
MO Center= 3.3D-03, -6.8D-03, -8.6D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.399721 3 Cl py 47 -0.251245 3 Cl py
8 -0.228023 1 C py 45 0.180604 3 Cl s
53 0.181371 3 Cl py 55 -0.175013 3 Cl px
59 0.175622 3 Cl py 4 -0.140434 1 C py
12 -0.140550 1 C py 46 0.110007 3 Cl px
Vector 12 Occ=2.000000D+00 E=-3.233413D-01
MO Center= -1.6D-01, 3.0D-01, 7.8D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.488262 3 Cl pz 60 0.328322 3 Cl pz
48 -0.292509 3 Cl pz 55 0.231257 3 Cl px
54 0.216377 3 Cl pz 58 0.155495 3 Cl px
46 -0.138543 3 Cl px 88 0.128851 5 H s
9 -0.105693 1 C pz 52 0.102485 3 Cl px
Vector 13 Occ=2.000000D+00 E=-3.232653D-01
MO Center= -1.1D-01, 3.1D-01, 7.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.439433 3 Cl px 58 0.295343 3 Cl px
46 -0.263255 3 Cl px 56 0.223445 3 Cl py
57 -0.223854 3 Cl pz 52 0.194745 3 Cl px
59 0.150170 3 Cl py 60 -0.150466 3 Cl pz
47 -0.133864 3 Cl py 48 0.134106 3 Cl pz
Vector 14 Occ=0.000000D+00 E= 4.954042D-04
MO Center= 6.4D-01, -1.5D+00, -2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.453363 1 C s 61 -1.645175 3 Cl s
90 -1.140790 5 H s 33 -1.132872 2 H s
80 -1.135680 4 H s 10 0.565820 1 C s
63 0.567899 3 Cl py 16 0.382452 1 C py
59 0.332379 3 Cl py 32 -0.271079 2 H s
Vector 15 Occ=0.000000D+00 E= 1.458045D-02
MO Center= -2.6D-01, 5.8D-01, 8.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.857606 3 Cl s 16 -1.278742 1 C py
63 -1.072894 3 Cl py 80 -0.645816 4 H s
90 -0.645840 5 H s 33 -0.636417 2 H s
15 0.557712 1 C px 14 -0.510556 1 C s
62 0.473292 3 Cl px 45 0.300215 3 Cl s
Vector 16 Occ=0.000000D+00 E= 4.380345D-02
MO Center= -3.4D-01, -1.6D+00, -6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.598069 5 H s 80 -2.804649 4 H s
17 1.277434 1 C pz 33 -0.796837 2 H s
64 -0.397588 3 Cl pz 15 0.297303 1 C px
60 0.141566 3 Cl pz 89 -0.109433 5 H s
62 -0.092884 3 Cl px 28 0.091378 1 C dyz
Vector 17 Occ=0.000000D+00 E= 4.391028D-02
MO Center= 1.4D+00, -9.2D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.688248 2 H s 80 -2.531161 4 H s
15 -1.157120 1 C px 90 -1.145396 5 H s
16 -0.537980 1 C py 62 0.360327 3 Cl px
17 0.256277 1 C pz 63 0.171287 3 Cl py
58 -0.129704 3 Cl px 32 -0.117500 2 H s
Vector 18 Occ=0.000000D+00 E= 7.541776D-02
MO Center= 6.0D-01, -1.4D+00, -1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.273267 1 C s 61 -2.737575 3 Cl s
10 -1.880584 1 C s 16 1.547547 1 C py
80 -1.233297 4 H s 90 -1.225894 5 H s
33 -1.217958 2 H s 63 0.874486 3 Cl py
15 -0.679403 1 C px 12 -0.646142 1 C py
Vector 19 Occ=0.000000D+00 E= 9.218930D-02
MO Center= -3.8D-01, 8.5D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.506918 1 C s 63 1.455390 3 Cl py
16 -0.913022 1 C py 59 -0.881678 3 Cl py
33 -0.704009 2 H s 80 -0.693141 4 H s
90 -0.682991 5 H s 62 -0.652012 3 Cl px
61 0.605010 3 Cl s 15 0.421497 1 C px
Vector 20 Occ=0.000000D+00 E= 1.005355D-01
MO Center= 6.5D-02, -1.4D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.645403 5 H s 33 -2.634831 2 H s
17 1.391910 1 C pz 15 1.300064 1 C px
80 -1.010818 4 H s 64 0.941661 3 Cl pz
62 0.852434 3 Cl px 89 0.732933 5 H s
32 -0.529598 2 H s 60 -0.499743 3 Cl pz
Vector 21 Occ=0.000000D+00 E= 1.005998D-01
MO Center= 5.2D-02, -1.1D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.613186 4 H s 33 -2.713570 2 H s
17 -1.309421 1 C pz 15 1.234937 1 C px
90 -0.907400 5 H s 64 -0.881123 3 Cl pz
62 0.811753 3 Cl px 16 0.727862 1 C py
79 0.725799 4 H s 32 -0.544405 2 H s
Vector 22 Occ=0.000000D+00 E= 1.064388D-01
MO Center= -3.5D-01, -7.4D-01, -8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.578981 1 C px 33 -3.116110 2 H s
80 1.606563 4 H s 16 1.556975 1 C py
62 -1.564719 3 Cl px 90 1.556216 5 H s
32 -1.455590 2 H s 79 0.745238 4 H s
89 0.725379 5 H s 63 -0.710397 3 Cl py
Vector 23 Occ=0.000000D+00 E= 1.065426D-01
MO Center= 8.0D-01, -2.6D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.880098 1 C pz 90 2.733690 5 H s
80 -2.709682 4 H s 64 -1.694218 3 Cl pz
89 1.278001 5 H s 79 -1.267709 4 H s
16 -0.460599 1 C py 13 0.262809 1 C pz
60 0.228931 3 Cl pz 63 0.203766 3 Cl py
Vector 24 Occ=0.000000D+00 E= 1.395673D-01
MO Center= 7.3D-01, -1.7D+00, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.343701 1 C s 33 -3.126171 2 H s
80 -3.117043 4 H s 90 -3.125631 5 H s
61 -2.946219 3 Cl s 10 -1.753660 1 C s
45 -0.873150 3 Cl s 63 0.852695 3 Cl py
32 -0.673604 2 H s 79 -0.662980 4 H s
Vector 25 Occ=0.000000D+00 E= 1.700859D-01
MO Center= 7.4D-02, -1.7D-01, -2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -15.841844 3 Cl s 14 15.402516 1 C s
16 5.091711 1 C py 63 5.106555 3 Cl py
45 3.727630 3 Cl s 62 -2.242117 3 Cl px
15 -2.224610 1 C px 64 0.700900 3 Cl pz
17 0.697163 1 C pz 44 -0.698912 3 Cl s
Vector 26 Occ=0.000000D+00 E= 1.835840D-01
MO Center= -7.0D-02, -1.6D+00, -5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.491562 5 H s 80 -3.375294 4 H s
89 -2.150903 5 H s 17 2.079968 1 C pz
13 -1.705062 1 C pz 79 1.605580 4 H s
33 -1.130669 2 H s 15 0.546378 1 C px
32 0.535177 2 H s 88 -0.527983 5 H s
Vector 27 Occ=0.000000D+00 E= 1.837281D-01
MO Center= 1.3D+00, -1.1D+00, 2.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.537648 2 H s 80 -3.236690 4 H s
32 -2.167648 2 H s 15 -1.886953 1 C px
11 1.554573 1 C px 79 1.555207 4 H s
90 -1.284967 5 H s 16 -0.895337 1 C py
12 0.734244 1 C py 89 0.623393 5 H s
Vector 28 Occ=0.000000D+00 E= 2.703244D-01
MO Center= 6.0D-01, -1.4D+00, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.884864 1 C s 61 -10.770139 3 Cl s
10 6.378468 1 C s 32 -4.538800 2 H s
79 -4.538473 4 H s 89 -4.537147 5 H s
33 -2.794612 2 H s 80 -2.795133 4 H s
90 -2.798163 5 H s 16 2.454836 1 C py
Vector 29 Occ=0.000000D+00 E= 3.652602D-01
MO Center= 1.4D-01, -1.8D-01, -1.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -1.513018 5 H s 32 1.439835 2 H s
15 -0.913256 1 C px 17 -0.630521 1 C pz
88 0.626173 5 H s 31 -0.595255 2 H s
75 -0.478513 3 Cl dyz 62 0.459477 3 Cl px
72 -0.429912 3 Cl dxy 71 0.353344 3 Cl dxx
Vector 30 Occ=0.000000D+00 E= 3.653341D-01
MO Center= 4.7D-02, -2.5D-01, 8.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.705298 4 H s 17 -0.955735 1 C pz
32 -0.917537 2 H s 89 -0.789616 5 H s
75 -0.708211 3 Cl dyz 78 -0.705080 4 H s
15 0.534179 1 C px 64 0.479924 3 Cl pz
31 0.379262 2 H s 16 0.363735 1 C py
Vector 31 Occ=0.000000D+00 E= 4.088099D-01
MO Center= -3.0D-01, 6.9D-01, 9.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.347801 1 C s 61 -4.880735 3 Cl s
63 2.784785 3 Cl py 45 2.527196 3 Cl s
59 -2.230744 3 Cl py 32 -1.434310 2 H s
79 -1.437977 4 H s 89 -1.438818 5 H s
62 -1.221175 3 Cl px 58 0.979938 3 Cl px
Vector 32 Occ=0.000000D+00 E= 4.484877D-01
MO Center= 9.4D-04, -4.5D-01, -1.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.907247 1 C px 33 -1.582559 2 H s
32 -1.365284 2 H s 90 0.929183 5 H s
89 0.805122 5 H s 16 0.800540 1 C py
31 0.660347 2 H s 80 0.655374 4 H s
79 0.566528 4 H s 11 -0.551723 1 C px
Vector 33 Occ=0.000000D+00 E= 4.486007D-01
MO Center= 3.2D-01, -3.0D-01, -8.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.048667 1 C pz 80 -1.443681 4 H s
90 1.289277 5 H s 79 -1.243081 4 H s
89 1.121349 5 H s 73 -0.919876 3 Cl dxz
75 -0.616435 3 Cl dyz 78 0.602760 4 H s
13 -0.598620 1 C pz 64 -0.543151 3 Cl pz
Vector 34 Occ=0.000000D+00 E= 4.561197D-01
MO Center= -6.9D-02, 1.5D-01, 2.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.019205 1 C s 14 9.043232 1 C s
61 -6.823416 3 Cl s 6 -3.724006 1 C s
12 2.421406 1 C py 59 2.431905 3 Cl py
29 -2.104483 1 C dzz 32 -2.072504 2 H s
79 -2.062883 4 H s 89 -2.056544 5 H s
Vector 35 Occ=0.000000D+00 E= 4.634990D-01
MO Center= -2.5D-01, 4.5D-01, 4.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.061538 3 Cl pz 64 -1.311610 3 Cl pz
57 -0.895875 3 Cl pz 89 -0.777057 5 H s
13 -0.629143 1 C pz 79 0.624643 4 H s
90 -0.544752 5 H s 58 0.450580 3 Cl px
80 0.437126 4 H s 73 -0.410456 3 Cl dxz
Vector 36 Occ=0.000000D+00 E= 4.636312D-01
MO Center= -1.6D-01, 4.9D-01, 8.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.875001 3 Cl px 62 -1.200591 3 Cl px
59 0.899749 3 Cl py 55 -0.818354 3 Cl px
32 0.787879 2 H s 11 -0.583917 1 C px
33 0.559150 2 H s 63 -0.557676 3 Cl py
79 -0.556230 4 H s 56 -0.382054 3 Cl py
Vector 37 Occ=0.000000D+00 E= 4.903675D-01
MO Center= -4.7D-02, -3.3D-01, 3.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.043375 3 Cl px 15 0.959790 1 C px
62 -0.867665 3 Cl px 31 0.826525 2 H s
11 -0.732061 1 C px 32 -0.734695 2 H s
72 -0.649644 3 Cl dxy 88 -0.551583 5 H s
89 0.486336 5 H s 59 0.428769 3 Cl py
Vector 38 Occ=0.000000D+00 E= 4.904837D-01
MO Center= 2.6D-01, -1.7D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.120726 3 Cl pz 17 1.025589 1 C pz
73 0.969723 3 Cl dxz 64 -0.929979 3 Cl pz
78 0.794560 4 H s 13 -0.780161 1 C pz
79 -0.703477 4 H s 88 -0.634186 5 H s
89 0.566067 5 H s 57 -0.446732 3 Cl pz
Vector 39 Occ=0.000000D+00 E= 5.445050D-01
MO Center= 6.7D-01, -1.5D+00, -2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.759328 1 C s 6 -5.672623 1 C s
27 -3.144153 1 C dyy 89 -2.988417 5 H s
32 -2.973064 2 H s 79 -2.984771 4 H s
24 -2.948364 1 C dxx 29 -2.901916 1 C dzz
45 -2.297419 3 Cl s 61 -1.376107 3 Cl s
Vector 40 Occ=0.000000D+00 E= 5.716633D-01
MO Center= 2.2D-01, -4.9D-01, -6.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.325704 3 Cl s 61 -4.665956 3 Cl s
44 -4.160585 3 Cl s 14 -3.512924 1 C s
10 -3.188682 1 C s 74 -2.346781 3 Cl dyy
71 -2.244939 3 Cl dxx 76 -2.223296 3 Cl dzz
16 1.943748 1 C py 89 1.827854 5 H s
Vector 41 Occ=0.000000D+00 E= 5.782478D-01
MO Center= 4.2D-01, -1.3D+00, -4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -3.338521 5 H s 13 3.254902 1 C pz
89 3.095383 5 H s 11 2.096535 1 C px
33 1.851375 2 H s 32 -1.738345 2 H s
80 1.481250 4 H s 17 -1.389606 1 C pz
79 -1.390291 4 H s 88 1.287793 5 H s
Vector 42 Occ=0.000000D+00 E= 5.783083D-01
MO Center= 6.9D-01, -1.2D+00, 1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.994406 4 H s 11 2.899529 1 C px
33 2.782872 2 H s 79 2.785374 4 H s
32 -2.597924 2 H s 13 -2.095028 1 C pz
12 1.553738 1 C py 15 -1.235871 1 C px
78 1.154686 4 H s 31 -1.071899 2 H s
Vector 43 Occ=0.000000D+00 E= 6.813525D-01
MO Center= 2.8D-01, -6.4D-01, -8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.309492 1 C s 61 -7.664803 3 Cl s
45 5.590077 3 Cl s 10 -3.362018 1 C s
32 -2.482791 2 H s 79 -2.483317 4 H s
89 -2.481961 5 H s 6 2.140360 1 C s
16 1.948946 1 C py 63 1.949902 3 Cl py
Vector 44 Occ=0.000000D+00 E= 7.632839D-01
MO Center= 1.1D-01, -5.5D-01, -3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.107879 1 C pz 75 0.892744 3 Cl dyz
60 -0.793728 3 Cl pz 11 0.686716 1 C px
88 0.686747 5 H s 95 -0.502142 5 H py
58 -0.493378 3 Cl px 90 -0.469207 5 H s
17 -0.447995 1 C pz 72 0.416095 3 Cl dxy
Vector 45 Occ=0.000000D+00 E= 7.634509D-01
MO Center= 3.6D-01, -5.1D-01, 2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.987979 1 C px 58 -0.708297 3 Cl px
13 -0.684886 1 C pz 78 0.610859 4 H s
31 -0.578877 2 H s 38 0.568966 2 H py
12 0.527232 1 C py 72 0.520905 3 Cl dxy
75 -0.515932 3 Cl dyz 60 0.490687 3 Cl pz
Vector 46 Occ=0.000000D+00 E= 8.393170D-01
MO Center= -5.4D-02, 1.2D-01, 1.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.349502 3 Cl s 14 8.383481 1 C s
61 -5.640765 3 Cl s 10 -4.189303 1 C s
44 -3.509222 3 Cl s 63 2.281020 3 Cl py
76 -2.285598 3 Cl dzz 59 -2.149337 3 Cl py
71 -2.114927 3 Cl dxx 74 -1.318203 3 Cl dyy
Vector 47 Occ=0.000000D+00 E= 8.614172D-01
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.747179 2 H pz 84 -0.611518 4 H px
94 0.584710 5 H px 86 -0.384108 4 H pz
96 -0.363562 5 H pz 95 0.306154 5 H py
85 -0.215651 4 H py 38 -0.090704 2 H py
36 -0.032915 2 H pz 81 0.026955 4 H px
Vector 48 Occ=0.000000D+00 E= 1.067145D+00
MO Center= 4.3D-01, -1.0D+00, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.809348 1 C dyz 88 -2.485299 5 H s
78 1.997129 4 H s 13 -1.853986 1 C pz
26 1.661463 1 C dxz 17 0.995530 1 C pz
90 0.694767 5 H s 89 0.677007 5 H s
80 -0.558425 4 H s 79 -0.543933 4 H s
Vector 49 Occ=0.000000D+00 E= 1.067211D+00
MO Center= 4.5D-01, -1.0D+00, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.592668 2 H s 24 -1.863625 1 C dxx
78 -1.718257 4 H s 11 -1.702847 1 C px
29 1.248213 1 C dzz 15 0.912076 1 C px
88 -0.871725 5 H s 12 -0.789458 1 C py
28 -0.739798 1 C dyz 33 -0.726150 2 H s
Vector 50 Occ=0.000000D+00 E= 1.105399D+00
MO Center= 5.0D-01, -1.0D+00, -1.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.566979 1 C pz 11 1.740729 1 C px
88 1.088645 5 H s 39 -0.937741 2 H pz
90 -0.915679 5 H s 89 0.744217 5 H s
75 0.706237 3 Cl dyz 17 -0.658080 1 C pz
86 -0.647444 4 H pz 84 -0.637083 4 H px
Vector 51 Occ=0.000000D+00 E= 1.105469D+00
MO Center= 4.0D-01, -1.0D+00, -2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.278355 1 C px 13 -1.745598 1 C pz
12 1.236799 1 C py 78 0.987809 4 H s
31 -0.889907 2 H s 80 -0.833322 4 H s
94 -0.807067 5 H px 33 0.750444 2 H s
84 -0.737176 4 H px 38 -0.683527 2 H py
Vector 52 Occ=0.000000D+00 E= 1.143345D+00
MO Center= 5.5D-01, -1.2D+00, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.410369 1 C s 25 -1.703306 1 C dxy
29 -1.431597 1 C dzz 45 -1.294326 3 Cl s
14 1.139523 1 C s 6 -1.126424 1 C s
24 -1.093636 1 C dxx 38 1.021955 2 H py
95 0.919241 5 H py 85 0.878955 4 H py
Vector 53 Occ=0.000000D+00 E= 1.214215D+00
MO Center= 4.1D-01, -9.3D-01, -1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.568543 1 C s 45 -6.351917 3 Cl s
12 4.039720 1 C py 6 -2.864442 1 C s
14 2.635021 1 C s 29 -2.550313 1 C dzz
24 -2.194904 1 C dxx 59 1.909031 3 Cl py
25 -1.806750 1 C dxy 11 -1.769549 1 C px
Vector 54 Occ=0.000000D+00 E= 1.346272D+00
MO Center= 4.9D-01, -1.1D+00, -7.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.116222 1 C dxz 25 -2.114902 1 C dxy
84 -1.266243 4 H px 28 -1.112002 1 C dyz
39 -1.109992 2 H pz 95 -1.021668 5 H py
29 0.719990 1 C dzz 38 0.713679 2 H py
88 -0.631857 5 H s 86 -0.614947 4 H pz
Vector 55 Occ=0.000000D+00 E= 1.346406D+00
MO Center= 4.4D-01, -1.1D+00, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.469844 1 C dxz 25 2.078735 1 C dxy
29 -1.461365 1 C dzz 94 1.176131 5 H px
85 1.053235 4 H py 27 1.013234 1 C dyy
39 -0.953484 2 H pz 96 -0.715367 5 H pz
38 -0.697379 2 H py 78 0.579210 4 H s
Vector 56 Occ=0.000000D+00 E= 1.438724D+00
MO Center= 2.5D-01, -1.3D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.841450 5 H s 13 3.689477 1 C pz
78 -2.924999 4 H s 28 -2.838540 1 C dyz
89 2.377676 5 H s 9 2.182249 1 C pz
96 2.102933 5 H pz 79 -1.809101 4 H s
90 -1.681055 5 H s 26 -1.558214 1 C dxz
Vector 57 Occ=0.000000D+00 E= 1.438826D+00
MO Center= 8.3D-01, -1.1D+00, -9.3D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.904335 2 H s 11 -3.364561 1 C px
78 -2.745937 4 H s 37 -2.491890 2 H px
32 2.415640 2 H s 7 -1.990109 1 C px
24 -1.855184 1 C dxx 33 -1.709433 2 H s
79 -1.701511 4 H s 12 -1.586147 1 C py
Vector 58 Occ=0.000000D+00 E= 1.461628D+00
MO Center= 3.6D-01, -8.3D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.157245 1 C s 6 -7.985179 1 C s
29 -6.097929 1 C dzz 24 -6.012528 1 C dxx
27 -5.626762 1 C dyy 14 -3.650417 1 C s
31 2.687981 2 H s 78 2.691693 4 H s
88 2.691837 5 H s 45 1.524320 3 Cl s
Vector 59 Occ=0.000000D+00 E= 1.549803D+00
MO Center= 5.8D-01, -1.3D+00, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.505026 1 C s 14 5.167001 1 C s
32 -2.574990 2 H s 79 -2.572481 4 H s
89 -2.571485 5 H s 6 2.358531 1 C s
31 -2.118497 2 H s 78 -2.114053 4 H s
88 -2.112235 5 H s 61 -1.913036 3 Cl s
Vector 60 Occ=0.000000D+00 E= 1.782890D+00
MO Center= -2.2D-01, 5.0D-01, 6.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 15.563553 3 Cl s 61 -6.306897 3 Cl s
14 6.247711 1 C s 74 -4.972304 3 Cl dyy
71 -4.862159 3 Cl dxx 76 -4.838582 3 Cl dzz
10 -4.016572 1 C s 6 3.371958 1 C s
29 2.052391 1 C dzz 24 1.977943 1 C dxx
Vector 61 Occ=0.000000D+00 E= 2.313482D+00
MO Center= -2.8D-01, 5.6D-01, 5.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.048203 3 Cl pz 54 -1.853353 3 Cl pz
60 -1.168794 3 Cl pz 48 0.722007 3 Cl pz
55 0.690529 3 Cl px 52 -0.624852 3 Cl px
90 0.568504 5 H s 64 0.546186 3 Cl pz
26 0.425669 1 C dxz 28 -0.425466 1 C dyz
Vector 62 Occ=0.000000D+00 E= 2.313555D+00
MO Center= -2.2D-01, 5.8D-01, 1.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.859129 3 Cl px 52 -1.682205 3 Cl px
58 -1.060872 3 Cl px 56 0.901014 3 Cl py
53 -0.815399 3 Cl py 46 0.655322 3 Cl px
57 -0.636164 3 Cl pz 54 0.575617 3 Cl pz
33 -0.551688 2 H s 59 -0.514303 3 Cl py
Vector 63 Occ=0.000000D+00 E= 2.381920D+00
MO Center= -1.9D-01, 3.5D-01, 5.4D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.074245 2 H s 70 0.874735 3 Cl dzz
65 -0.787365 3 Cl dxx 88 -0.606802 5 H s
66 -0.577280 3 Cl dxy 76 -0.559026 3 Cl dzz
15 0.525677 1 C px 71 0.515049 3 Cl dxx
78 -0.467583 4 H s 32 -0.442950 2 H s
Vector 64 Occ=0.000000D+00 E= 2.382015D+00
MO Center= -1.3D-01, 3.8D-01, 4.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.554973 3 Cl dxz 73 -0.977999 3 Cl dxz
78 0.971099 4 H s 88 -0.891134 5 H s
69 0.832064 3 Cl dyz 17 0.566657 1 C pz
75 -0.562468 3 Cl dyz 13 -0.468495 1 C pz
79 -0.400202 4 H s 89 0.367105 5 H s
Vector 65 Occ=0.000000D+00 E= 2.411340D+00
MO Center= -1.4D-01, 3.2D-01, 4.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.764294 1 C s 14 -2.417023 1 C s
45 -1.931960 3 Cl s 56 -1.861525 3 Cl py
53 1.511631 3 Cl py 59 1.166742 3 Cl py
6 -0.951922 1 C s 27 -0.901636 1 C dyy
55 0.814965 3 Cl px 76 0.794096 3 Cl dzz
Vector 66 Occ=0.000000D+00 E= 2.523074D+00
MO Center= -2.0D-01, 4.6D-01, 5.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.338189 3 Cl dyz 75 -1.149010 3 Cl dyz
66 0.958942 3 Cl dxy 72 -0.821435 3 Cl dxy
28 -0.517993 1 C dyz 67 -0.491151 3 Cl dxz
65 -0.442465 3 Cl dxx 13 -0.424504 1 C pz
73 0.418549 3 Cl dxz 88 0.391313 5 H s
Vector 67 Occ=0.000000D+00 E= 2.523094D+00
MO Center= -2.0D-01, 4.6D-01, 6.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.953912 3 Cl dyz 66 0.893303 3 Cl dxy
75 0.819881 3 Cl dyz 72 -0.765538 3 Cl dxy
67 0.676377 3 Cl dxz 68 0.658333 3 Cl dyy
73 -0.578048 3 Cl dxz 74 -0.564717 3 Cl dyy
65 -0.480751 3 Cl dxx 71 0.413914 3 Cl dxx
Vector 68 Occ=0.000000D+00 E= 2.601444D+00
MO Center= 3.4D-01, -1.0D+00, -4.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.879734 5 H s 31 -1.647503 2 H s
13 1.440138 1 C pz 78 -1.230670 4 H s
87 -1.205517 5 H s 11 0.964654 1 C px
96 0.870002 5 H pz 17 -0.801960 1 C pz
90 -0.798725 5 H s 30 0.689886 2 H s
Vector 69 Occ=0.000000D+00 E= 2.601496D+00
MO Center= 5.4D-01, -1.0D+00, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.614024 4 H s 31 -2.373165 2 H s
11 1.280561 1 C px 77 -1.094401 4 H s
30 0.993617 2 H s 13 -0.966406 1 C pz
37 0.835189 2 H px 86 -0.737412 4 H pz
80 -0.725025 4 H s 15 -0.713274 1 C px
Vector 70 Occ=0.000000D+00 E= 2.696809D+00
MO Center= -4.6D-02, 1.1D-01, 1.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.567465 3 Cl s 14 -2.523513 1 C s
10 -2.380919 1 C s 76 -1.408273 3 Cl dzz
12 -1.387502 1 C py 72 -1.189803 3 Cl dxy
44 -1.173396 3 Cl s 71 -1.173199 3 Cl dxx
66 1.074454 3 Cl dxy 31 -1.054853 2 H s
Vector 71 Occ=0.000000D+00 E= 3.008010D+00
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.186682 1 C s 31 -3.966732 2 H s
78 -3.966694 4 H s 88 -3.966925 5 H s
14 -3.464893 1 C s 45 -3.242576 3 Cl s
27 2.489934 1 C dyy 24 2.177136 1 C dxx
29 2.110468 1 C dzz 61 1.870939 3 Cl s
Vector 72 Occ=0.000000D+00 E= 3.162577D+00
MO Center= 4.4D-01, -1.1D+00, -2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.652093 5 H s 31 -1.545220 2 H s
28 -1.469717 1 C dyz 13 1.354169 1 C pz
78 -1.107498 4 H s 22 0.967873 1 C dyz
11 0.928384 1 C px 9 0.907579 1 C pz
26 -0.867383 1 C dxz 24 0.665953 1 C dxx
Vector 73 Occ=0.000000D+00 E= 3.162609D+00
MO Center= 5.4D-01, -1.1D+00, -1.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.423483 4 H s 31 -2.171005 2 H s
11 1.203474 1 C px 28 1.186926 1 C dyz
24 0.992574 1 C dxx 13 -0.931759 1 C pz
7 0.806762 1 C px 22 -0.755114 1 C dyz
12 0.654778 1 C py 9 -0.624478 1 C pz
Vector 74 Occ=0.000000D+00 E= 3.319098D+00
MO Center= 4.6D-01, -1.0D+00, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.496918 1 C s 10 -3.129484 1 C s
31 -2.518770 2 H s 78 -2.518825 4 H s
88 -2.518632 5 H s 45 2.456642 3 Cl s
29 2.394906 1 C dzz 8 -2.136766 1 C py
12 -2.074542 1 C py 24 2.050702 1 C dxx
Vector 75 Occ=0.000000D+00 E= 3.342940D+00
MO Center= 4.7D-01, -1.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.510452 1 C dxy 19 -1.207430 1 C dxy
26 -1.039418 1 C dxz 88 0.787220 5 H s
31 -0.754065 2 H s 11 0.714357 1 C px
20 0.709765 1 C dxz 29 -0.639416 1 C dzz
22 -0.575874 1 C dyz 28 0.574150 1 C dyz
Vector 76 Occ=0.000000D+00 E= 3.342964D+00
MO Center= 4.4D-01, -1.0D+00, -1.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.871652 1 C dxz 20 -1.348534 1 C dxz
78 0.890078 4 H s 13 -0.746908 1 C pz
75 -0.648595 3 Cl dyz 25 0.618570 1 C dxy
29 -0.580659 1 C dzz 19 -0.510737 1 C dxy
22 0.495294 1 C dyz 31 -0.474572 2 H s
Vector 77 Occ=0.000000D+00 E= 3.488530D+00
MO Center= 3.3D-01, -7.5D-01, -1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.551660 1 C s 56 -1.430984 3 Cl py
74 1.350717 3 Cl dyy 44 -1.167924 3 Cl s
8 -1.154437 1 C py 53 0.906400 3 Cl py
72 -0.894021 3 Cl dxy 19 0.793759 1 C dxy
32 -0.740574 2 H s 79 -0.740787 4 H s
Vector 78 Occ=0.000000D+00 E= 3.561578D+00
MO Center= 4.3D-01, -1.1D+00, -2.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.820318 5 H s 9 3.323326 1 C pz
78 -2.310767 4 H s 13 2.276494 1 C pz
28 -1.937023 1 C dyz 96 1.631943 5 H pz
31 -1.509468 2 H s 7 1.418590 1 C px
26 -1.369696 1 C dxz 5 -1.303746 1 C pz
Vector 79 Occ=0.000000D+00 E= 3.561612D+00
MO Center= 5.2D-01, -1.1D+00, -1.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.539507 2 H s 78 -3.077005 4 H s
7 -2.999786 1 C px 11 -2.054580 1 C px
37 -1.810028 2 H px 8 -1.499479 1 C py
9 1.355438 1 C pz 24 -1.361262 1 C dxx
86 1.273682 4 H pz 3 1.176833 1 C px
Vector 80 Occ=0.000000D+00 E= 3.800191D+00
MO Center= 5.9D-01, -1.3D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.728007 2 H pz 81 -0.595614 4 H px
91 0.569700 5 H px 39 -0.533936 2 H pz
84 0.436771 4 H px 94 -0.417814 5 H px
83 -0.374131 4 H pz 93 -0.354148 5 H pz
92 0.298146 5 H py 86 0.274564 4 H pz
Vector 81 Occ=0.000000D+00 E= 3.939627D+00
MO Center= 3.9D-01, -1.4D+00, -4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.776359 5 H py 28 -0.673208 1 C dyz
95 -0.569086 5 H py 9 0.525708 1 C pz
82 -0.476922 4 H py 94 0.470636 5 H px
13 -0.462273 1 C pz 91 -0.458041 5 H px
22 0.450135 1 C dyz 20 -0.402025 1 C dxz
Vector 82 Occ=0.000000D+00 E= 3.939755D+00
MO Center= 7.7D-01, -1.3D+00, 9.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.816426 2 H py 38 -0.709133 2 H py
81 0.548256 4 H px 82 -0.545199 4 H py
84 -0.495317 4 H px 25 0.481182 1 C dxy
7 -0.472208 1 C px 19 -0.434699 1 C dxy
11 0.415547 1 C px 85 0.357764 4 H py
Vector 83 Occ=0.000000D+00 E= 4.094642D+00
MO Center= 2.7D-01, -1.4D+00, -3.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.740897 1 C px 25 -0.714603 1 C dxy
19 0.651268 1 C dxy 91 0.650128 5 H px
94 -0.641648 5 H px 29 0.462597 1 C dzz
84 -0.459591 4 H px 93 -0.450497 5 H pz
81 0.441330 4 H px 83 0.428257 4 H pz
Vector 84 Occ=0.000000D+00 E= 4.094662D+00
MO Center= 8.5D-01, -1.2D+00, -5.7D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.055390 1 C dxz 36 0.880297 2 H pz
39 -0.843703 2 H pz 13 0.814367 1 C pz
20 -0.795655 1 C dxz 81 0.617583 4 H px
84 -0.556755 4 H px 9 -0.463560 1 C pz
22 0.395884 1 C dyz 89 0.380307 5 H s
Vector 85 Occ=0.000000D+00 E= 4.101366D+00
MO Center= 5.6D-01, -1.3D+00, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.259762 1 C py 44 1.101461 3 Cl s
35 0.741774 2 H py 38 -0.680431 2 H py
95 -0.606556 5 H py 92 0.599622 5 H py
85 -0.577601 4 H py 11 -0.553203 1 C px
14 -0.549348 1 C s 82 0.541415 4 H py
Vector 86 Occ=0.000000D+00 E= 4.439263D+00
MO Center= 4.4D-01, -1.0D+00, -1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.009138 3 Cl s 14 4.399627 1 C s
61 -2.774886 3 Cl s 44 2.497116 3 Cl s
74 -2.076947 3 Cl dyy 71 -1.863550 3 Cl dxx
76 -1.817821 3 Cl dzz 6 1.627606 1 C s
43 -1.479162 3 Cl s 29 1.339060 1 C dzz
Vector 87 Occ=0.000000D+00 E= 4.561914D+00
MO Center= -1.3D-01, 2.9D-01, 3.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.223601 3 Cl s 44 6.314191 3 Cl s
76 -3.932162 3 Cl dzz 71 -3.901580 3 Cl dxx
74 -3.758895 3 Cl dyy 43 -3.428063 3 Cl s
68 -2.991209 3 Cl dyy 65 -2.954144 3 Cl dxx
70 -2.946201 3 Cl dzz 61 -2.597833 3 Cl s
Vector 88 Occ=0.000000D+00 E= 5.048012D+00
MO Center= 3.3D-01, -1.3D+00, -4.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.303391 1 C pz 22 -1.152671 1 C dyz
88 1.002694 5 H s 93 0.913350 5 H pz
20 -0.834078 1 C dxz 78 -0.602738 4 H s
7 0.562244 1 C px 89 -0.564116 5 H s
83 0.504893 4 H pz 34 0.420659 2 H px
Vector 89 Occ=0.000000D+00 E= 5.048069D+00
MO Center= 7.4D-01, -1.2D+00, 6.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.176110 1 C px 34 0.971402 2 H px
31 -0.926823 2 H s 18 0.815741 1 C dxx
78 0.809803 4 H s 83 -0.644818 4 H pz
22 0.616371 1 C dyz 8 0.588883 1 C py
23 -0.546063 1 C dzz 9 -0.537974 1 C pz
Vector 90 Occ=0.000000D+00 E= 8.778796D+00
MO Center= 4.5D-01, -1.0D+00, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.413732 1 C s 6 6.535513 1 C s
18 -3.201801 1 C dxx 21 -3.200825 1 C dyy
23 -3.202008 1 C dzz 27 -2.592247 1 C dyy
24 -2.568130 1 C dxx 29 -2.562974 1 C dzz
2 -1.826836 1 C s 45 -0.885346 3 Cl s
Vector 91 Occ=0.000000D+00 E= 1.437191D+01
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.900950 3 Cl s 45 4.840512 3 Cl s
42 -3.143172 3 Cl s 65 -2.592318 3 Cl dxx
68 -2.597815 3 Cl dyy 70 -2.591141 3 Cl dzz
71 -1.957943 3 Cl dxx 76 -1.962904 3 Cl dzz
74 -1.934789 3 Cl dyy 61 -1.443047 3 Cl s
Vector 92 Occ=0.000000D+00 E= 2.598315D+01
MO Center= -2.6D-01, 5.9D-01, 8.2D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.127710 3 Cl pz 48 3.100625 3 Cl pz
54 -2.215721 3 Cl pz 49 1.442504 3 Cl px
46 1.430012 3 Cl px 57 1.184539 3 Cl pz
52 -1.021893 3 Cl px 55 0.546311 3 Cl px
60 -0.539248 3 Cl pz 90 0.275022 5 H s
Vector 93 Occ=0.000000D+00 E= 2.598318D+01
MO Center= -2.6D-01, 5.9D-01, 7.9D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.817313 3 Cl px 46 2.792916 3 Cl px
52 -1.995833 3 Cl px 50 1.424731 3 Cl py
47 1.412393 3 Cl py 51 -1.391993 3 Cl pz
48 -1.379939 3 Cl pz 55 1.066990 3 Cl px
53 -1.009301 3 Cl py 54 0.986112 3 Cl pz
Vector 94 Occ=0.000000D+00 E= 2.703843D+01
MO Center= -2.5D-01, 5.6D-01, 7.7D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.228668 3 Cl py 50 3.224434 3 Cl py
53 -2.494415 3 Cl py 56 1.777816 3 Cl py
46 -1.414228 3 Cl px 49 -1.412373 3 Cl px
52 1.092611 3 Cl px 55 -0.778732 3 Cl px
12 0.609657 1 C py 27 0.602080 1 C dyy
Vector 95 Occ=0.000000D+00 E= 3.482569D+01
MO Center= 4.6D-01, -1.0D+00, -1.4D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.662412 1 C s 6 5.555523 1 C s
2 -4.463831 1 C s 27 -2.882928 1 C dyy
24 -2.739821 1 C dxx 21 -2.718566 1 C dyy
29 -2.709169 1 C dzz 18 -2.694081 1 C dxx
23 -2.688836 1 C dzz 1 2.529814 1 C s
Vector 96 Occ=0.000000D+00 E= 2.213597D+02
MO Center= -2.6D-01, 5.9D-01, 8.0D-02, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.978773 3 Cl s 42 -1.764661 3 Cl s
40 -1.555230 3 Cl s 44 1.099753 3 Cl s
45 1.092054 3 Cl s 43 0.784552 3 Cl s
65 -0.615135 3 Cl dxx 68 -0.616149 3 Cl dyy
70 -0.614917 3 Cl dzz 71 -0.437321 3 Cl dxx
center of mass
--------------
x = -0.06742642 y = 0.15393010 z = 0.02108746
moments of inertia (a.u.)
------------------
115.824085846148 44.875463417729 6.147862553448
44.875463417729 33.035423474108 -14.034918464426
6.147862553448 -14.034918464426 133.558574402836
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.401800 0.097240 0.097240 0.207319
1 0 1 0 -0.908762 -0.217777 -0.217777 -0.473208
1 0 0 1 -0.124920 -0.030038 -0.030038 -0.064845
2 2 0 0 -14.528471 -15.718968 -15.718968 16.909465
2 1 1 0 -0.601930 12.513201 12.513201 -25.628332
2 1 0 1 -0.082102 1.714468 1.714468 -3.511039
2 0 2 0 -13.420471 -38.805221 -38.805221 64.189971
2 0 1 1 0.185106 -3.915111 -3.915111 8.015327
2 0 0 2 -14.766980 -10.774151 -10.774151 6.781323
Task times cpu: 25.9s wall: 26.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-C1Cl1H3-69080.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 13 is plotted
max element 0.27697706963422936
Task times cpu: 1.2s wall: 1.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-C1Cl1H3-69080.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 14 is plotted
max element 0.14738667994013568
Task times cpu: 1.2s wall: 1.2s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 4516 4516 1.58e+07 6.71e+04 2.36e+05 0 0 6.87e+04
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 1.09e+10 1.77e+08 8.38e+08 0.00e+00 0.00e+00 5.50e+05
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2875392 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 24 55
current total bytes 0 0
maximum total bytes 80152 33049816
maximum total K-bytes 81 33050
maximum total M-bytes 1 34
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
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
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. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 833.8s wall: 835.9s
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (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, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.