Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=46454
bylaska@archive.emsl.pnl.gov:chemdb2/67/72/nwchemarrows.out-746929-2018-4-25-22:38:5
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 85432 ########################
#
# NWChemJobId: 5ae0e25549db985b7fd92d46
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Apr 25 13:17:06 2018
# - adding tag osmiles:ClCCl:osmiles to input deck.
#
# - pubchem_synonyms = ['DICHLOROMETHANE', 'Methylene chloride', 'Methylene dichloride', 'Methane, dichloro-', '75-09-2', 'Methylene bichloride', 'Methane dichloride', 'Solaesthin', 'Solmethine', 'Freon 30', 'Narkotil', 'Aerothene MM', 'Metylenu chlorek'
#
# - queue_number = 85432
# - mformula = C1Cl2H2
# - name = C(Cl)Cl
# - smiles = ClCCl
# - csmiles = ClCCl
# - InChI = InChI=1S/CH2Cl2/c2-1-3/h1H2
# - InChIKey = YMWUJEATGCHHMB-UHFFFAOYSA-N
# - pubchem_cid = 6344
# - pubchem_smiles = C(Cl)Cl
# - pubchem_iupac = dichloromethane
# - pubchem_synonym0 = DICHLOROMETHANE
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
# H
#
#
#
#
#
#
#
#
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# Cl _________________________|_
# / \__
# / \_
# | \__
# / \__
# / \__
# / \_
# / \__
# / \_
# /
# /
# |
# / Cl
# /
# /
# /
#
#
#
#
#
#
# H
#
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#
#
title "swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky "
#vtag= osmiles:ClCCl:osmiles
echo
start dft-pbe0-C1Cl2H2-85432
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -0.442012 0.546656 -0.303181
Cl -1.081383 -0.897134 0.497653
Cl 1.327708 0.592494 -0.328697
H -0.792922 0.545513 -1.328260
H -0.792841 1.415669 0.240567
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; default; 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 1.750000 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-C1Cl2H2-85432.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
21
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe0-C1Cl2H2-85432.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
22
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 85432 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
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 = we29676
program = /home/bylaska/bin/nwchem
date = Wed Apr 25 22:19:03 2018
compiled = Sun_Jan_21_10:57:39_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision =
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-pbe0-C1Cl2H2-85432.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-C1Cl2H2-85432.db
status = startup
nproc = 6
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
-------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Looking for out-of-plane bends
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
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 -0.44081414 0.54517414 -0.30235893
2 Cl 17.0000 -1.08018514 -0.89861586 0.49847507
3 Cl 17.0000 1.32890586 0.59101214 -0.32787493
4 H 1.0000 -0.79172414 0.54403114 -1.32743793
5 H 1.0000 -0.79164314 1.41418714 0.24138907
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 134.3068148872
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 1.77050
2 Stretch 1 3 1.77050
3 Stretch 1 4 1.08348
4 Stretch 1 5 1.08348
5 Bend 2 1 3 112.86728
6 Bend 2 1 4 108.06660
7 Bend 2 1 5 108.06673
8 Bend 3 1 4 108.06668
9 Bend 3 1 5 108.06670
10 Bend 4 1 5 111.76374
XYZ format geometry
-------------------
5
geometry
C -0.44081414 0.54517414 -0.30235893
Cl -1.08018514 -0.89861586 0.49847507
Cl 1.32890586 0.59101214 -0.32787493
H -0.79172414 0.54403114 -1.32743793
H -0.79164314 1.41418714 0.24138907
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 C | 3.34575 | 1.77050
3 Cl | 1 C | 3.34575 | 1.77050
4 H | 1 C | 2.04748 | 1.08348
5 H | 1 C | 2.04748 | 1.08348
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 Cl | 1 C | 3 Cl | 112.87
2 Cl | 1 C | 4 H | 108.07
2 Cl | 1 C | 5 H | 108.07
3 Cl | 1 C | 4 H | 108.07
3 Cl | 1 C | 5 H | 108.07
4 H | 1 C | 5 H | 111.76
------------------------------------------------------------------------------
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=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
no constraints, skipping 0.0000000000000000
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 -0.44081414 0.54517414 -0.30235893
2 Cl 17.0000 -1.08018514 -0.89861586 0.49847507
3 Cl 17.0000 1.32890586 0.59101214 -0.32787493
4 H 1.0000 -0.79172414 0.54403114 -1.32743793
5 H 1.0000 -0.79164314 1.41418714 0.24138907
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 134.3068148872
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
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 : 42
Alpha electrons : 21
Beta electrons : 21
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: 123
number of shells: 53
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
Cl 1.00 88 12.0 590
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 315
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: -957.62484969
Non-variational initial energy
------------------------------
Total energy = -958.545765
1-e energy = -1588.791659
2-e energy = 495.939079
HOMO = -0.356716
LUMO = 0.016010
Time after variat. SCF: 0.8
Time prior to 1st pass: 0.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254748
Stack Space remaining (MW): 62.26 62258396
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -959.3245552752 -1.09D+03 7.37D-03 1.24D+00 2.3
d= 0,ls=0.0,diis 2 -959.2596184662 6.49D-02 5.72D-03 1.13D+00 3.7
d= 0,ls=0.0,diis 3 -959.3773050669 -1.18D-01 1.68D-03 1.32D-01 4.9
d= 0,ls=0.0,diis 4 -959.3939351812 -1.66D-02 1.76D-04 5.01D-04 6.2
d= 0,ls=0.0,diis 5 -959.3939934498 -5.83D-05 5.63D-05 5.55D-05 7.4
Resetting Diis
d= 0,ls=0.0,diis 6 -959.3939992171 -5.77D-06 2.00D-05 3.80D-07 8.7
d= 0,ls=0.0,diis 7 -959.3939992546 -3.74D-08 5.85D-06 4.63D-08 10.3
Total DFT energy = -959.393999254557
One electron energy = -1590.260415867101
Coulomb energy = 558.844004899872
Exchange-Corr. energy = -62.284403174514
Nuclear repulsion energy = 134.306814887186
Numeric. integr. density = 41.999997958193
Total iterative time = 9.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017426D+02
MO Center= 4.6D-02, -2.0D-01, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.477069 2 Cl s 68 -0.447111 3 Cl s
30 0.300469 2 Cl s 67 -0.281600 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.017426D+02
MO Center= 2.0D-01, -1.1D-01, 5.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.477070 3 Cl s 31 0.447111 2 Cl s
67 0.300469 3 Cl s 30 0.281600 2 Cl s
Vector 3 Occ=2.000000D+00 E=-1.035248D+01
MO Center= -4.4D-01, 5.5D-01, -3.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565192 1 C s 2 0.455690 1 C s
10 0.051833 1 C s
Vector 4 Occ=2.000000D+00 E=-9.551872D+00
MO Center= 1.2D-01, -1.6D-01, 8.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.432572 2 Cl s 70 -0.430043 3 Cl s
32 0.356933 2 Cl s 69 -0.354846 3 Cl s
31 -0.232670 2 Cl s 68 0.231310 3 Cl s
30 -0.086375 2 Cl s 67 0.085870 3 Cl s
Vector 5 Occ=2.000000D+00 E=-9.551870D+00
MO Center= 1.3D-01, -1.5D-01, 8.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.432532 3 Cl s 33 0.430004 2 Cl s
69 0.356940 3 Cl s 32 0.354854 2 Cl s
68 -0.232671 3 Cl s 31 -0.231311 2 Cl s
67 -0.086375 3 Cl s 30 -0.085870 2 Cl s
Vector 6 Occ=2.000000D+00 E=-7.288953D+00
MO Center= 9.4D-02, -1.7D-01, 9.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.858452 3 Cl px 37 0.714356 2 Cl py
38 -0.396236 2 Cl pz 36 0.330622 2 Cl px
76 0.230502 3 Cl px 40 0.191811 2 Cl py
41 -0.106393 2 Cl pz 39 0.088775 2 Cl px
79 0.037899 3 Cl px 74 0.033590 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.288953D+00
MO Center= 1.6D-01, -1.4D-01, 7.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.880365 3 Cl px 37 -0.696544 2 Cl py
38 0.386356 2 Cl pz 36 -0.322417 2 Cl px
76 0.236381 3 Cl px 40 -0.187024 2 Cl py
41 0.103738 2 Cl pz 39 -0.086570 2 Cl px
79 0.038909 3 Cl px 74 0.034480 3 Cl py
Vector 8 Occ=2.000000D+00 E=-7.279062D+00
MO Center= -5.5D-02, -2.6D-01, 1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.865267 2 Cl px 74 0.701799 3 Cl py
75 -0.389252 3 Cl pz 37 -0.306266 2 Cl py
39 0.232268 2 Cl px 77 0.188387 3 Cl py
38 0.169825 2 Cl pz 78 -0.104489 3 Cl pz
40 -0.082211 2 Cl py 41 0.045586 2 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.279062D+00
MO Center= 3.0D-01, -4.3D-02, 2.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -0.815470 3 Cl py 36 0.744625 2 Cl px
75 0.452301 3 Cl pz 37 -0.263602 2 Cl py
77 -0.218897 3 Cl py 39 0.199879 2 Cl px
38 0.146168 2 Cl pz 78 0.121411 3 Cl pz
40 -0.070760 2 Cl py 73 0.041786 3 Cl px
Vector 10 Occ=2.000000D+00 E=-7.278626D+00
MO Center= 7.0D-02, -1.9D-01, 1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.778595 2 Cl pz 75 -0.744089 3 Cl pz
37 0.431849 2 Cl py 74 -0.412711 3 Cl py
41 0.208997 2 Cl pz 78 -0.199735 3 Cl pz
40 0.115921 2 Cl py 77 -0.110784 3 Cl py
44 0.033543 2 Cl pz 81 -0.032056 3 Cl pz
Vector 11 Occ=2.000000D+00 E=-7.278626D+00
MO Center= 1.8D-01, -1.2D-01, 6.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.778593 3 Cl pz 38 0.744088 2 Cl pz
74 0.431849 3 Cl py 37 0.412710 2 Cl py
78 0.208996 3 Cl pz 41 0.199734 2 Cl pz
77 0.115921 3 Cl py 40 0.110783 2 Cl py
81 0.033545 3 Cl pz 44 0.032058 2 Cl pz
Vector 12 Occ=2.000000D+00 E=-9.358037D-01
MO Center= -9.4D-02, 1.2D-01, -6.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.395430 2 Cl s 71 0.395429 3 Cl s
6 0.302500 1 C s 33 -0.220939 2 Cl s
70 -0.220939 3 Cl s 35 0.141609 2 Cl s
72 0.141608 3 Cl s 32 -0.119973 2 Cl s
69 -0.119973 3 Cl s 2 -0.104835 1 C s
Vector 13 Occ=2.000000D+00 E=-8.555458D-01
MO Center= 4.6D-02, -5.7D-02, 3.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.511309 2 Cl s 71 -0.511310 3 Cl s
33 -0.282294 2 Cl s 70 0.282294 3 Cl s
35 0.188382 2 Cl s 72 -0.188381 3 Cl s
32 -0.152865 2 Cl s 69 0.152866 3 Cl s
7 -0.081419 1 C px 31 0.075063 2 Cl s
Vector 14 Occ=2.000000D+00 E=-6.900682D-01
MO Center= -2.9D-01, 3.6D-01, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.409556 1 C s 34 -0.317842 2 Cl s
71 -0.317841 3 Cl s 33 0.176170 2 Cl s
70 0.176170 3 Cl s 35 -0.162720 2 Cl s
72 -0.162721 3 Cl s 2 -0.129463 1 C s
105 0.113584 4 H s 115 0.113584 5 H s
Vector 15 Occ=2.000000D+00 E=-5.175203D-01
MO Center= -4.7D-01, 5.8D-01, -3.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.253552 1 C pz 105 -0.189910 4 H s
115 0.189910 5 H s 5 0.174412 1 C pz
13 0.143723 1 C pz 8 0.140634 1 C py
104 -0.126256 4 H s 114 0.126256 5 H s
47 0.125382 2 Cl pz 84 0.125381 3 Cl pz
Vector 16 Occ=2.000000D+00 E=-4.828146D-01
MO Center= -1.8D-01, 2.2D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.226617 3 Cl px 45 0.217540 2 Cl px
8 -0.186677 1 C py 7 0.150943 1 C px
73 0.144249 3 Cl px 46 0.142932 2 Cl py
36 -0.136549 2 Cl px 83 -0.131706 3 Cl py
35 -0.119641 2 Cl s 72 -0.119639 3 Cl s
Vector 17 Occ=2.000000D+00 E=-4.674354D-01
MO Center= 1.1D-02, -1.3D-02, 7.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.317359 3 Cl px 46 0.282147 2 Cl py
7 -0.208477 1 C px 73 -0.201625 3 Cl px
37 -0.178358 2 Cl py 47 -0.156495 2 Cl pz
35 -0.147032 2 Cl s 72 0.147033 3 Cl s
79 0.145563 3 Cl px 8 -0.128909 1 C py
Vector 18 Occ=2.000000D+00 E=-3.481502D-01
MO Center= 8.1D-02, -1.0D-01, 5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -0.316641 3 Cl py 45 0.289751 2 Cl px
46 -0.233240 2 Cl py 86 -0.196557 3 Cl py
74 0.191279 3 Cl py 48 0.183956 2 Cl px
84 0.175618 3 Cl pz 36 -0.174559 2 Cl px
14 0.165102 1 C s 82 0.154869 3 Cl px
Vector 19 Occ=2.000000D+00 E=-3.459466D-01
MO Center= 1.1D-01, -1.3D-01, 7.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.360939 2 Cl pz 84 -0.360939 3 Cl pz
50 0.224013 2 Cl pz 87 -0.224013 3 Cl pz
38 -0.217792 2 Cl pz 75 0.217792 3 Cl pz
46 0.200195 2 Cl py 83 -0.200196 3 Cl py
44 0.161269 2 Cl pz 81 -0.161269 3 Cl pz
Vector 20 Occ=2.000000D+00 E=-3.277960D-01
MO Center= 8.9D-02, -1.1D-01, 6.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.425283 2 Cl px 83 0.365950 3 Cl py
48 0.270430 2 Cl px 36 -0.253647 2 Cl px
86 0.236005 3 Cl py 74 -0.217385 3 Cl py
84 -0.202980 3 Cl pz 42 0.187815 2 Cl px
80 0.160805 3 Cl py 87 -0.130903 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.217568D-01
MO Center= -2.2D-03, 2.7D-03, -1.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.335824 2 Cl pz 84 0.335823 3 Cl pz
50 0.216783 2 Cl pz 87 0.216783 3 Cl pz
38 -0.200033 2 Cl pz 75 -0.200032 3 Cl pz
46 0.186265 2 Cl py 83 0.186265 3 Cl py
44 0.148549 2 Cl pz 81 0.148549 3 Cl pz
Vector 22 Occ=0.000000D+00 E=-1.859866D-02
MO Center= -4.6D-01, 5.7D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.333215 1 C s 51 -1.570711 2 Cl s
88 -1.570638 3 Cl s 10 0.986123 1 C s
107 -0.851196 4 H s 117 -0.851160 5 H s
89 0.588148 3 Cl px 16 -0.466880 1 C py
53 -0.448604 2 Cl py 15 0.377465 1 C px
Vector 23 Occ=0.000000D+00 E= 6.054453D-03
MO Center= -4.1D-01, 5.1D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.598445 4 H s 117 1.598465 5 H s
14 -1.421982 1 C s 16 -0.770480 1 C py
15 0.623006 1 C px 51 -0.541295 2 Cl s
88 -0.541332 3 Cl s 89 0.432214 3 Cl px
17 0.427308 1 C pz 106 0.333534 4 H s
Vector 24 Occ=0.000000D+00 E= 1.733982D-02
MO Center= -3.3D-02, 4.1D-02, -2.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.205579 2 Cl s 88 -2.205307 3 Cl s
15 1.660091 1 C px 89 1.056257 3 Cl px
16 1.026546 1 C py 53 0.903570 2 Cl py
17 -0.569466 1 C pz 54 -0.501178 2 Cl pz
11 0.331683 1 C px 52 0.246546 2 Cl px
Vector 25 Occ=0.000000D+00 E= 2.860393D-02
MO Center= -1.0D+00, 1.2D+00, -6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.649073 4 H s 117 -3.649013 5 H s
17 1.844629 1 C pz 16 1.023187 1 C py
106 0.354722 4 H s 116 -0.354669 5 H s
54 -0.347899 2 Cl pz 91 -0.347876 3 Cl pz
53 -0.192915 2 Cl py 90 -0.192957 3 Cl py
Vector 26 Occ=0.000000D+00 E= 5.566354D-02
MO Center= -6.4D-02, 7.9D-02, -4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.615809 1 C s 51 -3.365520 2 Cl s
88 -3.365412 3 Cl s 10 -1.607634 1 C s
16 -1.499164 1 C py 89 1.431416 3 Cl px
15 1.212110 1 C px 53 -1.187087 2 Cl py
107 -1.024094 4 H s 117 -1.024049 5 H s
Vector 27 Occ=0.000000D+00 E= 6.868663D-02
MO Center= -5.9D-01, 7.3D-01, -4.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.309315 2 Cl s 88 -1.309147 3 Cl s
15 1.213035 1 C px 16 0.750094 1 C py
52 0.723098 2 Cl px 89 0.678439 3 Cl px
11 -0.606514 1 C px 85 -0.554082 3 Cl px
90 0.460905 3 Cl py 35 -0.450120 2 Cl s
Vector 28 Occ=0.000000D+00 E= 8.033522D-02
MO Center= 5.7D-03, -7.1D-03, 3.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.042776 1 C s 51 -3.804315 2 Cl s
88 -3.804259 3 Cl s 16 -2.424187 1 C py
15 1.960076 1 C px 17 1.344417 1 C pz
52 -0.669055 2 Cl px 90 0.594613 3 Cl py
107 0.542891 4 H s 117 0.542969 5 H s
Vector 29 Occ=0.000000D+00 E= 9.311041D-02
MO Center= 7.4D-02, -9.2D-02, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -1.134935 3 Cl px 15 1.084733 1 C px
53 -0.902235 2 Cl py 16 0.670735 1 C py
85 0.652540 3 Cl px 51 0.646301 2 Cl s
88 -0.646059 3 Cl s 49 0.583779 2 Cl py
54 0.500451 2 Cl pz 52 -0.486320 2 Cl px
Vector 30 Occ=0.000000D+00 E= 9.851760D-02
MO Center= 2.0D-01, -2.4D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.784818 4 H s 117 -1.784853 5 H s
54 1.160795 2 Cl pz 91 1.160797 3 Cl pz
53 0.643835 2 Cl py 90 0.643844 3 Cl py
50 -0.486990 2 Cl pz 87 -0.486991 3 Cl pz
106 0.327949 4 H s 116 -0.327956 5 H s
Vector 31 Occ=0.000000D+00 E= 1.017096D-01
MO Center= 1.2D-01, -1.5D-01, 8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.212079 2 Cl pz 91 -1.212074 3 Cl pz
53 0.672284 2 Cl py 90 -0.672277 3 Cl py
50 -0.447267 2 Cl pz 87 0.447265 3 Cl pz
49 -0.248078 2 Cl py 86 0.248076 3 Cl py
44 -0.062881 2 Cl pz 81 0.062880 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.040607D-01
MO Center= -1.4D-01, 1.7D-01, -9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.036996 1 C s 10 -1.432275 1 C s
107 -1.382228 4 H s 117 -1.382180 5 H s
52 -1.270778 2 Cl px 90 1.021370 3 Cl py
48 0.628915 2 Cl px 91 -0.566530 3 Cl pz
89 0.508832 3 Cl px 86 -0.460801 3 Cl py
Vector 33 Occ=0.000000D+00 E= 1.282600D-01
MO Center= -1.2D+00, 1.5D+00, -8.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.628419 1 C s 107 -4.403825 4 H s
117 -4.403415 5 H s 51 -3.177958 2 Cl s
88 -3.177367 3 Cl s 10 -1.726165 1 C s
89 1.039449 3 Cl px 53 -0.931009 2 Cl py
16 0.761306 1 C py 35 -0.751018 2 Cl s
Vector 34 Occ=0.000000D+00 E= 1.362451D-01
MO Center= 4.4D-01, -5.4D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.678173 1 C px 52 -1.957873 2 Cl px
90 -1.892851 3 Cl py 16 1.656406 1 C py
51 1.318913 2 Cl s 88 -1.317555 3 Cl s
91 1.049861 3 Cl pz 17 -0.918868 1 C pz
53 0.835689 2 Cl py 54 -0.463415 2 Cl pz
Vector 35 Occ=0.000000D+00 E= 1.473550D-01
MO Center= -3.6D-01, 4.5D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.911728 4 H s 117 -6.911018 5 H s
17 6.805060 1 C pz 16 3.777215 1 C py
54 -1.310321 2 Cl pz 91 -1.308973 3 Cl pz
106 1.026121 4 H s 116 -1.025276 5 H s
53 -0.723903 2 Cl py 90 -0.726338 3 Cl py
Vector 36 Occ=0.000000D+00 E= 1.497887D-01
MO Center= 2.3D-01, -2.9D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.101416 1 C s 51 -11.661693 2 Cl s
88 -11.660504 3 Cl s 89 4.252102 3 Cl px
53 -3.387577 2 Cl py 16 -3.203806 1 C py
15 2.592139 1 C px 35 2.300064 2 Cl s
72 2.299696 3 Cl s 54 1.877973 2 Cl pz
Vector 37 Occ=0.000000D+00 E= 1.573977D-01
MO Center= -6.5D-01, 8.1D-01, -4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.567081 4 H s 116 -2.567081 5 H s
13 1.530905 1 C pz 17 1.482939 1 C pz
107 -1.128946 4 H s 117 1.128885 5 H s
12 0.849124 1 C py 16 0.822352 1 C py
54 -0.610897 2 Cl pz 91 -0.610983 3 Cl pz
Vector 38 Occ=0.000000D+00 E= 1.813943D-01
MO Center= -3.5D-01, 4.3D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.124392 2 Cl s 88 -12.124489 3 Cl s
15 6.500495 1 C px 89 4.083043 3 Cl px
16 4.019418 1 C py 53 3.571194 2 Cl py
35 -3.012442 2 Cl s 72 3.012722 3 Cl s
17 -2.229723 1 C pz 54 -1.980804 2 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.510911D-01
MO Center= -6.2D-01, 7.7D-01, -4.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.069044 1 C s 51 -12.922905 2 Cl s
88 -12.923885 3 Cl s 106 -5.196864 4 H s
116 -5.196843 5 H s 10 4.420418 1 C s
107 -3.800036 4 H s 117 -3.800203 5 H s
89 3.169596 3 Cl px 16 -2.610236 1 C py
Vector 40 Occ=0.000000D+00 E= 3.485698D-01
MO Center= 9.1D-02, -1.1D-01, 6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.879521 1 C s 51 -6.524905 2 Cl s
88 -6.525058 3 Cl s 89 2.385242 3 Cl px
106 -2.182156 4 H s 116 -2.182082 5 H s
53 -1.964035 2 Cl py 35 1.610260 2 Cl s
72 1.610260 3 Cl s 10 1.317464 1 C s
Vector 41 Occ=0.000000D+00 E= 3.555095D-01
MO Center= -9.5D-02, 1.2D-01, -6.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.627906 3 Cl dxz 65 0.412921 2 Cl dyz
99 0.348242 3 Cl dxy 64 0.330800 2 Cl dyy
66 -0.330783 2 Cl dzz 26 -0.297416 1 C dxz
111 0.179004 4 H px 121 -0.179001 5 H px
94 0.166931 3 Cl dxz 25 -0.164966 1 C dxy
Vector 42 Occ=0.000000D+00 E= 3.820348D-01
MO Center= 6.8D-03, -8.3D-03, 4.6D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.926878 2 Cl s 72 -1.926928 3 Cl s
89 -1.499143 3 Cl px 85 1.408251 3 Cl px
51 -1.332867 2 Cl s 88 1.332702 3 Cl s
52 -1.171515 2 Cl px 49 1.068713 2 Cl py
53 -1.028310 2 Cl py 48 0.767960 2 Cl px
Vector 43 Occ=0.000000D+00 E= 3.952988D-01
MO Center= -1.7D-01, 2.1D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.203990 1 C pz 106 2.650998 4 H s
116 -2.651041 5 H s 16 2.331680 1 C py
107 2.228485 4 H s 117 -2.228577 5 H s
54 -1.259182 2 Cl pz 91 -1.259215 3 Cl pz
105 -0.844126 4 H s 115 0.844099 5 H s
Vector 44 Occ=0.000000D+00 E= 4.082928D-01
MO Center= -2.9D-01, 3.5D-01, -2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.500669 1 C s 14 5.325827 1 C s
6 -3.095340 1 C s 106 -2.192488 4 H s
116 -2.192569 5 H s 35 -1.792650 2 Cl s
72 -1.792846 3 Cl s 29 -1.697435 1 C dzz
27 -1.683865 1 C dyy 24 -1.580397 1 C dxx
Vector 45 Occ=0.000000D+00 E= 4.243312D-01
MO Center= 2.0D-01, -2.4D-01, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.103404 1 C s 14 -4.164176 1 C s
85 2.113461 3 Cl px 6 -1.775484 1 C s
49 -1.762781 2 Cl py 35 -1.370397 2 Cl s
72 -1.370537 3 Cl s 89 -1.218364 3 Cl px
53 1.046963 2 Cl py 29 -0.999010 1 C dzz
Vector 46 Occ=0.000000D+00 E= 4.298792D-01
MO Center= 7.3D-02, -9.0D-02, 5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.877238 1 C px 85 1.681105 3 Cl px
49 1.323929 2 Cl py 12 1.160791 1 C py
35 0.798646 2 Cl s 72 -0.798577 3 Cl s
48 0.761442 2 Cl px 50 -0.734362 2 Cl pz
13 -0.643929 1 C pz 102 -0.555771 3 Cl dyz
Vector 47 Occ=0.000000D+00 E= 4.478606D-01
MO Center= 2.3D-02, -2.8D-02, 1.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.095221 1 C pz 107 1.930837 4 H s
117 -1.930851 5 H s 16 1.162127 1 C py
63 -0.809347 2 Cl dxz 106 0.773319 4 H s
116 -0.773308 5 H s 102 0.519390 3 Cl dyz
62 -0.448883 2 Cl dxy 101 0.416090 3 Cl dyy
Vector 48 Occ=0.000000D+00 E= 4.567034D-01
MO Center= 6.3D-02, -7.7D-02, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.059891 2 Cl pz 87 -1.059893 3 Cl pz
54 -0.814740 2 Cl pz 91 0.814739 3 Cl pz
63 -0.649737 2 Cl dxz 49 0.587880 2 Cl py
86 -0.587878 3 Cl py 53 -0.451900 2 Cl py
90 0.451903 3 Cl py 47 -0.444780 2 Cl pz
Vector 49 Occ=0.000000D+00 E= 4.590306D-01
MO Center= 4.2D-01, -5.2D-01, 2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.774272 1 C s 51 -4.203467 2 Cl s
88 -4.202255 3 Cl s 10 3.332645 1 C s
35 2.329084 2 Cl s 72 2.328150 3 Cl s
89 1.369310 3 Cl px 52 -1.287445 2 Cl px
48 1.255992 2 Cl px 6 -1.225377 1 C s
Vector 50 Occ=0.000000D+00 E= 4.593853D-01
MO Center= 2.5D-01, -3.1D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.343253 3 Cl py 90 -1.220362 3 Cl py
88 -1.180090 3 Cl s 48 1.173295 2 Cl px
51 1.175896 2 Cl s 15 1.128968 1 C px
49 -1.131208 2 Cl py 52 -1.058527 2 Cl px
53 1.045151 2 Cl py 85 -0.828360 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.623930D-01
MO Center= 6.3D-02, -7.8D-02, 4.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.468622 4 H s 116 -1.468696 5 H s
50 -1.455463 2 Cl pz 87 -1.455442 3 Cl pz
13 1.429648 1 C pz 107 1.105006 4 H s
117 -1.105057 5 H s 17 1.012740 1 C pz
49 -0.807289 2 Cl py 86 -0.807326 3 Cl py
Vector 52 Occ=0.000000D+00 E= 4.999514D-01
MO Center= -1.7D-01, 2.1D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.409673 1 C s 51 -4.386943 2 Cl s
88 -4.386450 3 Cl s 10 3.736645 1 C s
35 2.642933 2 Cl s 72 2.642546 3 Cl s
6 -1.578320 1 C s 89 1.220582 3 Cl px
34 -1.143653 2 Cl s 53 -1.140575 2 Cl py
Vector 53 Occ=0.000000D+00 E= 5.063545D-01
MO Center= 1.4D-01, -1.7D-01, 9.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.010714 2 Cl pz 87 -1.010708 3 Cl pz
63 0.688212 2 Cl dxz 54 -0.640777 2 Cl pz
91 0.640785 3 Cl pz 49 0.560583 2 Cl py
86 -0.560593 3 Cl py 47 -0.460316 2 Cl pz
84 0.460316 3 Cl pz 102 0.401100 3 Cl dyz
Vector 54 Occ=0.000000D+00 E= 5.073314D-01
MO Center= 2.5D-02, -3.1D-02, 1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.842159 2 Cl s 88 -4.842632 3 Cl s
35 -2.683002 2 Cl s 72 2.683517 3 Cl s
15 1.677414 1 C px 11 1.499797 1 C px
89 1.272985 3 Cl px 34 1.122316 2 Cl s
71 -1.122514 3 Cl s 53 1.055991 2 Cl py
Vector 55 Occ=0.000000D+00 E= 5.330451D-01
MO Center= -9.5D-01, 1.2D+00, -6.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.871586 1 C s 6 -3.990616 1 C s
24 -2.374361 1 C dxx 106 -2.203236 4 H s
116 -2.203265 5 H s 27 -2.120873 1 C dyy
29 -1.923850 1 C dzz 107 1.929315 4 H s
117 1.929296 5 H s 51 -1.652224 2 Cl s
Vector 56 Occ=0.000000D+00 E= 5.508004D-01
MO Center= -4.9D-01, 6.0D-01, -3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.323116 1 C s 10 10.362236 1 C s
35 -6.507151 2 Cl s 72 -6.507577 3 Cl s
106 -4.647123 4 H s 116 -4.647312 5 H s
51 -3.197243 2 Cl s 88 -3.197171 3 Cl s
6 -2.676292 1 C s 34 2.312611 2 Cl s
Vector 57 Occ=0.000000D+00 E= 5.549786D-01
MO Center= -6.8D-01, 8.4D-01, -4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.139350 1 C pz 106 3.076084 4 H s
116 -3.075809 5 H s 107 -2.288979 4 H s
117 2.289087 5 H s 12 1.741241 1 C py
105 0.938501 4 H s 115 -0.938526 5 H s
26 -0.803028 1 C dxz 28 0.687601 1 C dyz
Vector 58 Occ=0.000000D+00 E= 6.123079D-01
MO Center= -1.7D-02, 2.1D-02, -1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.813944 2 Cl s 72 -7.813836 3 Cl s
51 -5.774048 2 Cl s 88 5.774694 3 Cl s
34 -2.835949 2 Cl s 71 2.835916 3 Cl s
15 -2.699621 1 C px 89 -1.889228 3 Cl px
98 1.716945 3 Cl dxx 64 -1.694769 2 Cl dyy
Vector 59 Occ=0.000000D+00 E= 6.801683D-01
MO Center= -1.2D-01, 1.5D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.069368 3 Cl s 35 4.047231 2 Cl s
88 3.167572 3 Cl s 51 -3.135372 2 Cl s
15 -2.086676 1 C px 11 1.893550 1 C px
71 1.324299 3 Cl s 34 -1.317660 2 Cl s
16 -1.284744 1 C py 12 1.165796 1 C py
Vector 60 Occ=0.000000D+00 E= 6.803315D-01
MO Center= -1.4D-01, 1.7D-01, -9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.907239 1 C s 10 -7.768274 1 C s
51 -7.088499 2 Cl s 88 -7.074248 3 Cl s
35 4.906144 2 Cl s 72 4.887773 3 Cl s
6 3.511627 1 C s 106 -2.226344 4 H s
116 -2.226360 5 H s 29 2.067521 1 C dzz
Vector 61 Occ=0.000000D+00 E= 7.408574D-01
MO Center= -2.6D-01, 3.3D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.909666 1 C pz 17 -1.677387 1 C pz
107 -1.288504 4 H s 117 1.288531 5 H s
105 1.143310 4 H s 115 -1.143320 5 H s
12 1.059205 1 C py 16 -0.930359 1 C py
100 0.821110 3 Cl dxz 50 -0.689343 2 Cl pz
Vector 62 Occ=0.000000D+00 E= 7.588819D-01
MO Center= -4.6D-01, 5.7D-01, -3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.566358 3 Cl dxz 111 -0.542857 4 H px
121 0.542857 5 H px 50 0.535954 2 Cl pz
87 -0.535947 3 Cl pz 65 0.355977 2 Cl dyz
112 -0.335671 4 H py 122 0.335668 5 H py
99 0.314120 3 Cl dxy 49 0.297269 2 Cl py
Vector 63 Occ=0.000000D+00 E= 8.314859D-01
MO Center= 2.3D-02, -2.8D-02, 1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.131861 2 Cl s 72 -6.132337 3 Cl s
34 -2.468138 2 Cl s 51 -2.460054 2 Cl s
71 2.468305 3 Cl s 88 2.460322 3 Cl s
103 1.663820 3 Cl dzz 85 1.597505 3 Cl px
66 -1.532523 2 Cl dzz 101 1.531864 3 Cl dyy
Vector 64 Occ=0.000000D+00 E= 8.573356D-01
MO Center= -2.4D-03, 2.9D-03, -1.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.808252 1 C s 10 -9.102171 1 C s
35 7.842837 2 Cl s 72 7.842415 3 Cl s
51 -4.451850 2 Cl s 88 -4.451667 3 Cl s
34 -2.767982 2 Cl s 71 -2.767800 3 Cl s
85 -2.040604 3 Cl px 89 1.936341 3 Cl px
Vector 65 Occ=0.000000D+00 E= 1.017438D+00
MO Center= -4.9D-01, 6.1D-01, -3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.136811 1 C pz 12 1.739062 1 C py
105 1.220347 4 H s 115 -1.219900 5 H s
106 0.969343 4 H s 116 -0.969151 5 H s
112 -0.833958 4 H py 123 -0.744679 5 H pz
100 0.738977 3 Cl dxz 50 -0.638201 2 Cl pz
Vector 66 Occ=0.000000D+00 E= 1.018163D+00
MO Center= -2.5D-01, 3.1D-01, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.399065 1 C py 35 2.124643 2 Cl s
72 2.124650 3 Cl s 11 -1.939469 1 C px
14 1.815319 1 C s 10 -1.710427 1 C s
13 -1.329505 1 C pz 51 -1.295642 2 Cl s
88 -1.295647 3 Cl s 6 0.968197 1 C s
Vector 67 Occ=0.000000D+00 E= 1.077683D+00
MO Center= -4.3D-01, 5.3D-01, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.480908 4 H s 115 -2.480905 5 H s
13 1.989936 1 C pz 26 -1.726237 1 C dxz
17 -1.712848 1 C pz 28 1.478121 1 C dyz
27 1.184095 1 C dyy 29 -1.184009 1 C dzz
107 -1.141362 4 H s 117 1.141380 5 H s
Vector 68 Occ=0.000000D+00 E= 1.125434D+00
MO Center= -6.9D-01, 8.5D-01, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.406965 1 C px 111 -1.039764 4 H px
121 -1.039760 5 H px 24 -0.983558 1 C dxx
12 0.869957 1 C py 28 -0.834402 1 C dyz
27 0.752139 1 C dyy 51 -0.665687 2 Cl s
88 0.665711 3 Cl s 112 -0.642922 4 H py
Vector 69 Occ=0.000000D+00 E= 1.150193D+00
MO Center= -3.5D-01, 4.3D-01, -2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.521405 1 C s 35 -4.671458 2 Cl s
72 -4.671499 3 Cl s 14 4.066599 1 C s
29 -3.264884 1 C dzz 6 -3.182919 1 C s
28 -2.206498 1 C dyz 12 -2.075878 1 C py
105 1.922897 4 H s 115 1.922902 5 H s
Vector 70 Occ=0.000000D+00 E= 1.247390D+00
MO Center= -4.1D-01, 5.1D-01, -2.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.641394 2 Cl s 72 -4.641300 3 Cl s
11 4.342813 1 C px 12 2.685339 1 C py
85 1.642264 3 Cl px 24 1.623196 1 C dxx
13 -1.489648 1 C pz 49 1.456719 2 Cl py
28 1.377074 1 C dyz 51 -1.311925 2 Cl s
Vector 71 Occ=0.000000D+00 E= 1.264151D+00
MO Center= -4.5D-01, 5.5D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.531535 1 C dxz 25 1.404241 1 C dxy
28 1.083704 1 C dyz 111 0.911442 4 H px
121 -0.911430 5 H px 27 0.868253 1 C dyy
29 -0.868365 1 C dzz 100 0.827768 3 Cl dxz
112 0.563574 4 H py 122 -0.563572 5 H py
Vector 72 Occ=0.000000D+00 E= 1.303524D+00
MO Center= -5.2D-01, 6.5D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.270853 1 C dyz 25 2.059272 1 C dxy
10 1.555205 1 C s 112 1.324523 4 H py
26 -1.141984 1 C dxz 123 -1.131267 5 H pz
35 -1.076218 2 Cl s 72 -1.076209 3 Cl s
12 -1.024408 1 C py 11 0.828297 1 C px
Vector 73 Occ=0.000000D+00 E= 1.406826D+00
MO Center= -6.7D-01, 8.3D-01, -4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.584491 4 H s 115 -3.584564 5 H s
13 3.439864 1 C pz 106 2.370285 4 H s
116 -2.370308 5 H s 113 2.145486 4 H pz
9 1.988221 1 C pz 12 1.907955 1 C py
122 1.845030 5 H py 26 -1.813834 1 C dxz
Vector 74 Occ=0.000000D+00 E= 1.442298D+00
MO Center= -3.2D-01, 4.0D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.515645 1 C s 14 -8.037025 1 C s
6 -6.973259 1 C s 29 -5.554025 1 C dzz
27 -4.929582 1 C dyy 24 -4.387846 1 C dxx
105 3.476793 4 H s 115 3.476723 5 H s
113 2.103976 4 H pz 51 1.810621 2 Cl s
Vector 75 Occ=0.000000D+00 E= 1.501782D+00
MO Center= -7.8D-01, 9.6D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.888698 1 C s 14 6.203340 1 C s
106 -3.128394 4 H s 116 -3.128380 5 H s
51 -2.836126 2 Cl s 88 -2.836123 3 Cl s
24 -2.696130 1 C dxx 27 -2.011428 1 C dyy
12 1.689137 1 C py 105 -1.665788 4 H s
Vector 76 Occ=0.000000D+00 E= 1.754115D+00
MO Center= 1.4D-01, -1.7D-01, 9.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.207637 2 Cl s 72 -11.208132 3 Cl s
51 -4.534101 2 Cl s 88 4.534373 3 Cl s
64 -3.578331 2 Cl dyy 66 -3.567652 2 Cl dzz
98 3.571038 3 Cl dxx 103 3.554721 3 Cl dzz
101 3.535933 3 Cl dyy 61 -3.515212 2 Cl dxx
Vector 77 Occ=0.000000D+00 E= 1.797882D+00
MO Center= 1.2D-01, -1.4D-01, 7.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.497499 2 Cl s 72 11.496927 3 Cl s
10 -7.481480 1 C s 14 7.480826 1 C s
51 -4.382964 2 Cl s 88 -4.382738 3 Cl s
6 3.890415 1 C s 98 -3.706996 3 Cl dxx
64 -3.621395 2 Cl dyy 61 -3.510348 2 Cl dxx
Vector 78 Occ=0.000000D+00 E= 2.264779D+00
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.432288 2 Cl px 42 1.311775 2 Cl px
83 -1.286190 3 Cl py 80 1.196186 3 Cl py
48 0.894554 2 Cl px 86 0.843563 3 Cl py
84 0.713396 3 Cl pz 81 -0.663471 3 Cl pz
51 0.588706 2 Cl s 88 -0.588711 3 Cl s
Vector 79 Occ=0.000000D+00 E= 2.276240D+00
MO Center= 5.3D-02, -6.6D-02, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -1.226111 2 Cl pz 84 -1.226110 3 Cl pz
44 1.134915 2 Cl pz 81 1.134915 3 Cl pz
107 -0.952454 4 H s 117 0.952453 5 H s
17 -0.704821 1 C pz 46 -0.680064 2 Cl py
50 0.680493 2 Cl pz 83 -0.680063 3 Cl py
Vector 80 Occ=0.000000D+00 E= 2.321092D+00
MO Center= 1.2D-01, -1.5D-01, 8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.224934 2 Cl px 83 1.182338 3 Cl py
42 1.135454 2 Cl px 80 -1.082197 3 Cl py
14 0.984002 1 C s 48 0.697918 2 Cl px
86 -0.672238 3 Cl py 84 -0.655785 3 Cl pz
81 0.600243 3 Cl pz 46 0.517243 2 Cl py
Vector 81 Occ=0.000000D+00 E= 2.332413D+00
MO Center= 1.8D-01, -2.3D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.318367 2 Cl pz 84 -1.318365 3 Cl pz
44 -1.168468 2 Cl pz 81 1.168467 3 Cl pz
50 -0.764822 2 Cl pz 87 0.764821 3 Cl pz
46 0.731234 2 Cl py 83 -0.731243 3 Cl py
43 -0.648093 2 Cl py 80 0.648101 3 Cl py
Vector 82 Occ=0.000000D+00 E= 2.363834D+00
MO Center= 8.1D-02, -1.0D-01, 5.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.488955 3 Cl px 46 1.264216 2 Cl py
79 -1.182931 3 Cl px 43 -1.008641 2 Cl py
11 0.943325 1 C px 47 -0.701219 2 Cl pz
85 -0.628632 3 Cl px 12 0.583294 1 C py
44 0.559458 2 Cl pz 15 -0.548689 1 C px
Vector 83 Occ=0.000000D+00 E= 2.381869D+00
MO Center= 9.7D-02, -1.2D-01, 6.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.111065 4 H s 115 -1.110972 5 H s
17 -0.923393 1 C pz 57 -0.902905 2 Cl dxz
106 -0.625770 4 H s 116 0.625725 5 H s
96 0.612169 3 Cl dyz 63 0.585990 2 Cl dxz
13 0.574875 1 C pz 16 -0.512133 1 C py
Vector 84 Occ=0.000000D+00 E= 2.382550D+00
MO Center= 1.4D-01, -1.7D-01, 9.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.991727 3 Cl dyz 59 0.693835 2 Cl dyz
102 -0.657986 3 Cl dyz 46 -0.511792 2 Cl py
83 -0.503315 3 Cl py 60 0.496939 2 Cl dzz
55 -0.493869 2 Cl dxx 105 -0.449761 4 H s
115 -0.449991 5 H s 25 0.443371 1 C dxy
Vector 85 Occ=0.000000D+00 E= 2.396161D+00
MO Center= 6.5D-02, -8.1D-02, 4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.090675 2 Cl dxz 63 -0.698882 2 Cl dxz
96 0.681822 3 Cl dyz 56 0.604927 2 Cl dxy
95 0.546212 3 Cl dyy 97 -0.546217 3 Cl dzz
102 -0.444490 3 Cl dyz 47 0.418880 2 Cl pz
84 -0.418881 3 Cl pz 62 -0.387623 2 Cl dxy
Vector 86 Occ=0.000000D+00 E= 2.406865D+00
MO Center= 1.0D-01, -1.2D-01, 6.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.072763 3 Cl dyz 102 -0.717519 3 Cl dyz
56 -0.666550 2 Cl dxy 59 -0.658910 2 Cl dyz
51 -0.528812 2 Cl s 88 0.528815 3 Cl s
62 0.521959 2 Cl dxy 55 0.441585 2 Cl dxx
60 -0.431781 2 Cl dzz 65 0.391127 2 Cl dyz
Vector 87 Occ=0.000000D+00 E= 2.445164D+00
MO Center= -3.8D-02, 4.8D-02, -2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.355092 1 C s 35 -2.414520 2 Cl s
72 -2.414498 3 Cl s 14 -2.260476 1 C s
82 -1.217480 3 Cl px 6 -1.130513 1 C s
24 -1.057292 1 C dxx 85 1.017697 3 Cl px
46 0.999060 2 Cl py 79 0.982495 3 Cl px
Vector 88 Occ=0.000000D+00 E= 2.478982D+00
MO Center= 9.9D-02, -1.2D-01, 6.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.174229 3 Cl dxz 100 -0.998717 3 Cl dxz
59 0.675806 2 Cl dyz 93 0.651287 3 Cl dxy
26 -0.610783 1 C dxz 65 -0.576786 2 Cl dyz
99 -0.553939 3 Cl dxy 58 0.541396 2 Cl dyy
60 -0.541416 2 Cl dzz 64 -0.462066 2 Cl dyy
Vector 89 Occ=0.000000D+00 E= 2.550089D+00
MO Center= 6.1D-02, -7.5D-02, 4.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.838857 1 C s 35 -1.222452 2 Cl s
72 -1.222446 3 Cl s 93 -0.986227 3 Cl dxy
99 0.989029 3 Cl dxy 14 -0.753526 1 C s
61 0.738034 2 Cl dxx 65 0.717097 2 Cl dyz
59 -0.706442 2 Cl dyz 25 0.686331 1 C dxy
Vector 90 Occ=0.000000D+00 E= 2.571328D+00
MO Center= -5.1D-02, 6.3D-02, -3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.129367 4 H s 115 -1.129363 5 H s
94 1.086347 3 Cl dxz 100 -0.940506 3 Cl dxz
9 0.659084 1 C pz 106 -0.640574 4 H s
116 0.640578 5 H s 17 -0.635663 1 C pz
59 -0.624909 2 Cl dyz 93 0.602558 3 Cl dxy
Vector 91 Occ=0.000000D+00 E= 2.574677D+00
MO Center= 7.8D-02, -9.7D-02, 5.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.099318 3 Cl dxy 99 -0.943567 3 Cl dxy
11 -0.814248 1 C px 56 -0.785509 2 Cl dxy
62 0.699281 2 Cl dxy 94 -0.609770 3 Cl dxz
48 0.591886 2 Cl px 55 -0.564959 2 Cl dxx
100 0.523381 3 Cl dxz 12 -0.503477 1 C py
Vector 92 Occ=0.000000D+00 E= 2.670790D+00
MO Center= -4.2D-01, 5.2D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.470032 4 H s 115 -2.470004 5 H s
13 2.077388 1 C pz 17 -1.301554 1 C pz
12 1.152207 1 C py 107 -0.988791 4 H s
117 0.988788 5 H s 104 -0.946825 4 H s
114 0.946814 5 H s 113 0.741691 4 H pz
Vector 93 Occ=0.000000D+00 E= 2.685444D+00
MO Center= 2.0D-02, -2.4D-02, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.463490 2 Cl s 72 -4.463451 3 Cl s
11 1.753366 1 C px 103 1.338254 3 Cl dzz
101 1.274691 3 Cl dyy 61 -1.097162 2 Cl dxx
12 1.084186 1 C py 34 -1.081854 2 Cl s
66 -1.082358 2 Cl dzz 71 1.081848 3 Cl s
Vector 94 Occ=0.000000D+00 E= 2.728294D+00
MO Center= -2.9D-01, 3.6D-01, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.223843 1 C s 35 -2.376935 2 Cl s
72 -2.376919 3 Cl s 105 2.179638 4 H s
115 2.179669 5 H s 10 1.877371 1 C s
51 -1.370494 2 Cl s 88 -1.370503 3 Cl s
12 -1.113354 1 C py 6 -1.078668 1 C s
Vector 95 Occ=0.000000D+00 E= 2.924728D+00
MO Center= -3.5D-01, 4.4D-01, -2.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.235399 1 C s 14 -3.136157 1 C s
105 -2.974351 4 H s 115 -2.974357 5 H s
35 -2.741618 2 Cl s 72 -2.741594 3 Cl s
6 2.004886 1 C s 82 1.690683 3 Cl px
24 1.551080 1 C dxx 46 -1.350915 2 Cl py
Vector 96 Occ=0.000000D+00 E= 3.190411D+00
MO Center= -5.4D-01, 6.6D-01, -3.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.541964 4 H s 115 -2.541973 5 H s
13 1.839628 1 C pz 26 -1.123734 1 C dxz
12 1.020361 1 C py 17 -0.997614 1 C pz
28 0.962221 1 C dyz 27 0.770817 1 C dyy
29 -0.770751 1 C dzz 9 0.761623 1 C pz
Vector 97 Occ=0.000000D+00 E= 3.296379D+00
MO Center= -4.7D-01, 5.8D-01, -3.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.966196 4 H s 115 -3.966184 5 H s
6 3.608409 1 C s 29 2.806711 1 C dzz
10 -2.700480 1 C s 14 -2.246396 1 C s
28 1.778786 1 C dyz 8 1.735902 1 C py
27 1.696566 1 C dyy 12 1.545327 1 C py
Vector 98 Occ=0.000000D+00 E= 3.296479D+00
MO Center= -3.8D-01, 4.8D-01, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.175909 1 C px 82 1.934506 3 Cl px
35 1.831089 2 Cl s 72 -1.829652 3 Cl s
7 1.648631 1 C px 46 1.612120 2 Cl py
12 1.346594 1 C py 24 1.230766 1 C dxx
28 1.044675 1 C dyz 98 -1.026734 3 Cl dxx
Vector 99 Occ=0.000000D+00 E= 3.378396D+00
MO Center= -4.8D-01, 5.9D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.632421 1 C dxz 20 -1.275985 1 C dxz
25 0.905482 1 C dxy 19 -0.707762 1 C dxy
28 0.698800 1 C dyz 100 0.590143 3 Cl dxz
27 0.559877 1 C dyy 29 -0.559954 1 C dzz
22 -0.546221 1 C dyz 21 -0.437623 1 C dyy
Vector 100 Occ=0.000000D+00 E= 3.399855D+00
MO Center= -4.5D-01, 5.6D-01, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.628998 1 C s 25 1.477184 1 C dxy
19 -1.459991 1 C dxy 28 1.140927 1 C dyz
26 -0.819224 1 C dxz 20 0.809737 1 C dxz
22 -0.762745 1 C dyz 51 -0.692330 2 Cl s
88 -0.692333 3 Cl s 12 0.663446 1 C py
Vector 101 Occ=0.000000D+00 E= 3.446294D+00
MO Center= -3.9D-01, 4.8D-01, -2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.305064 1 C s 10 -1.587374 1 C s
8 1.432172 1 C py 82 -1.295023 3 Cl px
51 -1.277101 2 Cl s 88 -1.277107 3 Cl s
7 -1.158011 1 C px 106 -1.050674 4 H s
116 -1.050677 5 H s 46 1.025527 2 Cl py
Vector 102 Occ=0.000000D+00 E= 3.500755D+00
MO Center= -3.5D-01, 4.3D-01, -2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.770779 2 Cl s 72 -1.770764 3 Cl s
98 0.982391 3 Cl dxx 18 -0.910814 1 C dxx
64 -0.818197 2 Cl dyy 22 -0.772680 1 C dyz
51 -0.770493 2 Cl s 88 0.770483 3 Cl s
7 -0.716309 1 C px 21 0.696520 1 C dyy
Vector 103 Occ=0.000000D+00 E= 3.535968D+00
MO Center= -4.8D-01, 5.9D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.697258 4 H s 115 -3.697250 5 H s
9 3.300168 1 C pz 13 2.444815 1 C pz
8 1.830446 1 C py 113 1.637059 4 H pz
26 -1.545473 1 C dxz 122 1.489022 5 H py
12 1.356027 1 C py 28 1.323338 1 C dyz
Vector 104 Occ=0.000000D+00 E= 3.870187D+00
MO Center= -7.8D-01, 9.7D-01, -5.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.775395 4 H py 120 0.711333 5 H pz
13 0.691079 1 C pz 123 -0.635349 5 H pz
112 -0.621634 4 H py 108 -0.444745 4 H px
118 0.444787 5 H px 106 0.439841 4 H s
116 -0.439839 5 H s 9 -0.437291 1 C pz
Vector 105 Occ=0.000000D+00 E= 3.949081D+00
MO Center= -7.2D-01, 8.9D-01, -4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.806112 1 C dxz 20 0.775294 1 C dxz
108 0.643233 4 H px 118 -0.643235 5 H px
111 -0.575532 4 H px 121 0.575534 5 H px
25 -0.447144 1 C dxy 19 0.430052 1 C dxy
109 0.397734 4 H py 119 -0.397735 5 H py
Vector 106 Occ=0.000000D+00 E= 4.043128D+00
MO Center= -7.7D-01, 9.6D-01, -5.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.306627 1 C px 12 0.807933 1 C py
108 0.751881 4 H px 118 0.751880 5 H px
111 -0.715987 4 H px 121 -0.715985 5 H px
34 -0.666881 2 Cl s 71 0.666879 3 Cl s
35 0.596165 2 Cl s 72 -0.596173 3 Cl s
Vector 107 Occ=0.000000D+00 E= 4.081289D+00
MO Center= -7.2D-01, 8.9D-01, -4.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.536275 1 C s 12 0.937153 1 C py
11 -0.757761 1 C px 109 0.735095 4 H py
112 -0.738062 4 H py 120 -0.730172 5 H pz
123 0.717477 5 H pz 25 -0.613231 1 C dxy
19 0.560439 1 C dxy 51 -0.560343 2 Cl s
Vector 108 Occ=0.000000D+00 E= 4.488848D+00
MO Center= -2.7D-02, 3.3D-02, -1.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.513986 2 Cl s 72 7.513483 3 Cl s
14 4.865199 1 C s 34 4.368183 2 Cl s
71 4.367893 3 Cl s 98 -3.020806 3 Cl dxx
64 -2.949342 2 Cl dyy 61 -2.892532 2 Cl dxx
66 -2.870366 2 Cl dzz 101 -2.850919 3 Cl dyy
Vector 109 Occ=0.000000D+00 E= 4.563312D+00
MO Center= 1.1D-01, -1.3D-01, 7.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.109284 2 Cl s 72 -8.109678 3 Cl s
34 4.742994 2 Cl s 71 -4.743234 3 Cl s
101 3.085297 3 Cl dyy 103 3.096614 3 Cl dzz
61 -3.057610 2 Cl dxx 66 -3.064559 2 Cl dzz
64 -2.981453 2 Cl dyy 98 2.922185 3 Cl dxx
Vector 110 Occ=0.000000D+00 E= 4.621636D+00
MO Center= -5.3D-01, 6.5D-01, -3.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -3.051740 2 Cl s 72 -3.051860 3 Cl s
14 3.034391 1 C s 10 2.168270 1 C s
34 -2.144482 2 Cl s 71 -2.144557 3 Cl s
101 1.223518 3 Cl dyy 103 1.219174 3 Cl dzz
66 1.172033 2 Cl dzz 61 1.166040 2 Cl dxx
Vector 111 Occ=0.000000D+00 E= 5.019368D+00
MO Center= -6.6D-01, 8.2D-01, -4.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.301913 1 C pz 105 1.069506 4 H s
115 -1.069503 5 H s 110 0.887241 4 H pz
20 -0.788759 1 C dxz 119 0.742101 5 H py
8 0.722111 1 C py 22 0.675388 1 C dyz
106 -0.600805 4 H s 116 0.600805 5 H s
Vector 112 Occ=0.000000D+00 E= 8.718231D+00
MO Center= -4.4D-01, 5.5D-01, -3.0D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.748498 1 C s 6 6.322441 1 C s
18 -3.201530 1 C dxx 21 -3.201166 1 C dyy
23 -3.200943 1 C dzz 24 -2.703221 1 C dxx
27 -2.695230 1 C dyy 29 -2.686519 1 C dzz
2 -1.824846 1 C s 35 -1.204904 2 Cl s
Vector 113 Occ=0.000000D+00 E= 1.434958D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.454164 2 Cl s 35 3.450629 2 Cl s
71 3.453835 3 Cl s 72 3.450295 3 Cl s
32 -2.222077 2 Cl s 69 -2.221864 3 Cl s
55 -1.830250 2 Cl dxx 58 -1.832185 2 Cl dyy
60 -1.831028 2 Cl dzz 92 -1.833625 3 Cl dxx
Vector 114 Occ=0.000000D+00 E= 1.438037D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.507350 2 Cl s 72 -3.507681 3 Cl s
34 3.459801 2 Cl s 71 -3.460135 3 Cl s
32 -2.223112 2 Cl s 69 2.223325 3 Cl s
55 -1.842006 2 Cl dxx 58 -1.846263 2 Cl dyy
60 -1.842123 2 Cl dzz 92 1.849277 3 Cl dxx
Vector 115 Occ=0.000000D+00 E= 2.589139D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.314805 2 Cl px 36 2.292843 2 Cl px
77 2.128000 3 Cl py 74 2.107849 3 Cl py
42 -1.627741 2 Cl px 80 -1.496725 3 Cl py
78 -1.180307 3 Cl pz 75 -1.169131 3 Cl pz
45 0.856059 2 Cl px 81 0.830167 3 Cl pz
Vector 116 Occ=0.000000D+00 E= 2.595098D+01
MO Center= 1.3D-01, -1.5D-01, 8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.132048 2 Cl pz 78 2.132048 3 Cl pz
38 2.113072 2 Cl pz 75 2.113072 3 Cl pz
44 -1.506502 2 Cl pz 81 -1.506503 3 Cl pz
40 1.182545 2 Cl py 77 1.182547 3 Cl py
37 1.172019 2 Cl py 74 1.172022 3 Cl py
Vector 117 Occ=0.000000D+00 E= 2.602911D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.136787 2 Cl pz 78 -2.136793 3 Cl pz
38 2.119446 2 Cl pz 75 -2.119451 3 Cl pz
44 -1.521489 2 Cl pz 81 1.521492 3 Cl pz
40 1.185180 2 Cl py 77 -1.185167 3 Cl py
37 1.175562 2 Cl py 74 -1.175549 3 Cl py
Vector 118 Occ=0.000000D+00 E= 2.606209D+01
MO Center= 1.3D-01, -1.6D-01, 8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.165510 2 Cl px 36 2.148611 2 Cl px
77 -2.116659 3 Cl py 74 -2.100118 3 Cl py
42 -1.545360 2 Cl px 80 1.510236 3 Cl py
78 1.173979 3 Cl pz 75 1.164805 3 Cl pz
40 -0.993725 2 Cl py 37 -0.985900 2 Cl py
Vector 119 Occ=0.000000D+00 E= 2.688657D+01
MO Center= 1.1D-01, -1.3D-01, 7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.502344 3 Cl px 76 2.501616 3 Cl px
37 2.081659 2 Cl py 40 2.081051 2 Cl py
79 -1.924800 3 Cl px 43 -1.600934 2 Cl py
82 1.383227 3 Cl px 38 -1.154637 2 Cl pz
41 -1.154299 2 Cl pz 46 1.147064 2 Cl py
Vector 120 Occ=0.000000D+00 E= 2.731168D+01
MO Center= 1.2D-01, -1.4D-01, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.506873 3 Cl px 76 2.497905 3 Cl px
37 -1.961527 2 Cl py 79 -1.964556 3 Cl px
40 -1.954453 2 Cl py 43 1.538264 2 Cl py
82 1.444954 3 Cl px 36 -1.176244 2 Cl px
39 -1.172222 2 Cl px 46 -1.137796 2 Cl py
Vector 121 Occ=0.000000D+00 E= 3.467966D+01
MO Center= -4.5D-01, 5.6D-01, -3.1D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.127258 1 C s 6 5.234667 1 C s
2 -4.456757 1 C s 24 -3.065958 1 C dxx
27 -2.972034 1 C dyy 29 -2.871935 1 C dzz
18 -2.723921 1 C dxx 21 -2.705683 1 C dyy
23 -2.684605 1 C dzz 1 2.526321 1 C s
Vector 122 Occ=0.000000D+00 E= 2.213408D+02
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399142 2 Cl s 68 1.399131 3 Cl s
32 -1.247414 2 Cl s 69 -1.247404 3 Cl s
30 -1.099704 2 Cl s 67 -1.099695 3 Cl s
35 0.783302 2 Cl s 72 0.783296 3 Cl s
34 0.775368 2 Cl s 71 0.775362 3 Cl s
Vector 123 Occ=0.000000D+00 E= 2.213640D+02
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399317 2 Cl s 68 -1.399328 3 Cl s
32 -1.248453 2 Cl s 69 1.248462 3 Cl s
30 -1.099734 2 Cl s 67 1.099742 3 Cl s
35 0.788847 2 Cl s 72 -0.788853 3 Cl s
34 0.775245 2 Cl s 71 -0.775251 3 Cl s
center of mass
--------------
x = 0.04078563 y = -0.05044134 z = 0.02797530
moments of inertia (a.u.)
------------------
220.099827226908 -203.586083696293 112.938766895655
-203.586083696293 433.790743519548 88.450698696989
112.938766895655 88.450698696989 544.177149446599
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000
1 1 0 0 -0.380459 -0.190229 -0.190229 0.000000
1 0 1 0 0.470529 0.235265 0.235265 0.000000
1 0 0 1 -0.260961 -0.130480 -0.130480 -0.000000
2 2 0 0 -24.146178 -105.415123 -105.415123 186.684068
2 1 1 0 -1.229742 -48.576104 -48.576104 95.922465
2 1 0 1 0.682118 26.947541 26.947541 -53.212963
2 0 2 0 -23.210218 -54.002361 -54.002361 84.794504
2 0 1 1 -0.105387 21.871846 21.871846 -43.849078
2 0 0 2 -23.341925 -26.706098 -26.706098 30.070272
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
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: 123
number of shells: 53
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
Cl 1.00 88 12.0 590
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 315
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=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833018 1.030230 -0.571376 0.000000 -0.000000 0.000000
2 Cl -2.041254 -1.698138 0.941981 -0.000004 -0.000013 0.000007
3 Cl 2.511268 1.116851 -0.619594 0.000015 -0.000001 0.000000
4 H -1.496142 1.028070 -2.508494 -0.000006 0.000003 -0.000011
5 H -1.495989 2.672426 0.456159 -0.000006 0.000011 0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.67 |
----------------------------------------
| WALL | 0.00 | 4.08 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -959.39399925 0.0D+00 0.00002 0.00001 0.00000 0.00000 17.1
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 1.77050 0.00002
2 Stretch 1 3 1.77050 0.00002
3 Stretch 1 4 1.08348 0.00001
4 Stretch 1 5 1.08348 0.00001
5 Bend 2 1 3 112.86728 -0.00000
6 Bend 2 1 4 108.06660 0.00000
7 Bend 2 1 5 108.06673 0.00000
8 Bend 3 1 4 108.06668 0.00000
9 Bend 3 1 5 108.06670 0.00000
10 Bend 4 1 5 111.76374 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
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 : 42
Alpha electrons : 21
Beta electrons : 21
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: 123
number of shells: 53
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
Cl 1.00 88 12.0 590
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 315
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=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 17.2
Time prior to 1st pass: 17.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254748
Stack Space remaining (MW): 62.26 62258396
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -959.3939992549 -1.09D+03 1.85D-06 3.55D-08 18.5
d= 0,ls=0.0,diis 2 -959.3939992546 3.38D-10 1.08D-06 2.84D-08 19.9
Total DFT energy = -959.393999254565
One electron energy = -1590.263520931593
Coulomb energy = 558.845467982398
Exchange-Corr. energy = -62.284428328772
Nuclear repulsion energy = 134.308482023403
Numeric. integr. density = 41.999997952620
Total iterative time = 2.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017426D+02
MO Center= 1.0D-01, -1.7D-01, 9.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.466472 2 Cl s 68 -0.458156 3 Cl s
30 0.293794 2 Cl s 67 -0.288557 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.017426D+02
MO Center= 1.5D-01, -1.4D-01, 7.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.466472 3 Cl s 31 0.458157 2 Cl s
67 0.293794 3 Cl s 30 0.288557 2 Cl s
Vector 3 Occ=2.000000D+00 E=-1.035245D+01
MO Center= -4.4D-01, 5.5D-01, -3.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565192 1 C s 2 0.455689 1 C s
10 0.051835 1 C s
Vector 4 Occ=2.000000D+00 E=-9.551914D+00
MO Center= 1.2D-01, -1.6D-01, 8.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.431845 2 Cl s 70 -0.430773 3 Cl s
32 0.356333 2 Cl s 69 -0.355449 3 Cl s
31 -0.232279 2 Cl s 68 0.231702 3 Cl s
30 -0.086230 2 Cl s 67 0.086016 3 Cl s
Vector 5 Occ=2.000000D+00 E=-9.551911D+00
MO Center= 1.3D-01, -1.5D-01, 8.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.430733 2 Cl s 70 0.431806 3 Cl s
32 0.355456 2 Cl s 69 0.356341 3 Cl s
31 -0.231703 2 Cl s 68 -0.232280 3 Cl s
30 -0.086016 2 Cl s 67 -0.086230 3 Cl s
Vector 6 Occ=2.000000D+00 E=-7.288996D+00
MO Center= 1.1D-01, -1.6D-01, 9.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.864434 3 Cl px 37 0.709590 2 Cl py
38 -0.393592 2 Cl pz 36 0.328420 2 Cl px
76 0.232109 3 Cl px 40 0.190532 2 Cl py
41 -0.105683 2 Cl pz 39 0.088183 2 Cl px
79 0.038162 3 Cl px 74 0.033828 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.288995D+00
MO Center= 1.4D-01, -1.5D-01, 8.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.874492 3 Cl px 37 -0.701397 2 Cl py
38 0.389048 2 Cl pz 36 -0.324667 2 Cl px
76 0.234804 3 Cl px 40 -0.188328 2 Cl py
41 0.104461 2 Cl pz 39 -0.087175 2 Cl px
79 0.038649 3 Cl px 74 0.034254 3 Cl py
Vector 8 Occ=2.000000D+00 E=-7.279104D+00
MO Center= 4.7D-02, -2.0D-01, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.832669 2 Cl px 74 0.735991 3 Cl py
75 -0.408218 3 Cl pz 37 -0.294730 2 Cl py
39 0.223517 2 Cl px 77 0.197565 3 Cl py
38 0.163429 2 Cl pz 78 -0.109580 3 Cl pz
40 -0.079115 2 Cl py 41 0.043869 2 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.279104D+00
MO Center= 2.0D-01, -1.1D-01, 5.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.780904 2 Cl px 74 -0.784748 3 Cl py
75 0.435261 3 Cl pz 37 -0.276447 2 Cl py
39 0.209618 2 Cl px 77 -0.210650 3 Cl py
38 0.153291 2 Cl pz 78 0.116837 3 Cl pz
40 -0.074208 2 Cl py 41 0.041149 2 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.278669D+00
MO Center= 1.0D-01, -1.7D-01, 9.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.768522 2 Cl pz 75 -0.754489 3 Cl pz
37 0.426262 2 Cl py 74 -0.418480 3 Cl py
41 0.206293 2 Cl pz 78 -0.202527 3 Cl pz
40 0.114421 2 Cl py 77 -0.112332 3 Cl py
44 0.033108 2 Cl pz 81 -0.032504 3 Cl pz
Vector 11 Occ=2.000000D+00 E=-7.278668D+00
MO Center= 1.5D-01, -1.4D-01, 7.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.768520 3 Cl pz 38 0.754488 2 Cl pz
74 0.426262 3 Cl py 37 0.418478 2 Cl py
78 0.206292 3 Cl pz 41 0.202526 2 Cl pz
77 0.114421 3 Cl py 40 0.112331 2 Cl py
81 0.033110 3 Cl pz 44 0.032506 2 Cl pz
Vector 12 Occ=2.000000D+00 E=-9.358317D-01
MO Center= -9.4D-02, 1.2D-01, -6.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.395433 2 Cl s 71 0.395433 3 Cl s
6 0.302490 1 C s 33 -0.220940 2 Cl s
70 -0.220940 3 Cl s 35 0.141606 2 Cl s
72 0.141605 3 Cl s 32 -0.119974 2 Cl s
69 -0.119974 3 Cl s 2 -0.104834 1 C s
Vector 13 Occ=2.000000D+00 E=-8.555702D-01
MO Center= 4.6D-02, -5.7D-02, 3.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.511312 2 Cl s 71 -0.511312 3 Cl s
33 -0.282293 2 Cl s 70 0.282293 3 Cl s
35 0.188377 2 Cl s 72 -0.188376 3 Cl s
32 -0.152866 2 Cl s 69 0.152866 3 Cl s
7 -0.081422 1 C px 31 0.075063 2 Cl s
Vector 14 Occ=2.000000D+00 E=-6.900740D-01
MO Center= -2.9D-01, 3.6D-01, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.409555 1 C s 34 -0.317844 2 Cl s
71 -0.317844 3 Cl s 33 0.176170 2 Cl s
70 0.176170 3 Cl s 35 -0.162719 2 Cl s
72 -0.162720 3 Cl s 2 -0.129464 1 C s
105 0.113583 4 H s 115 0.113583 5 H s
Vector 15 Occ=2.000000D+00 E=-5.175351D-01
MO Center= -4.7D-01, 5.8D-01, -3.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.253548 1 C pz 105 -0.189905 4 H s
115 0.189905 5 H s 5 0.174409 1 C pz
13 0.143722 1 C pz 8 0.140632 1 C py
104 -0.126254 4 H s 114 0.126254 5 H s
47 0.125392 2 Cl pz 84 0.125392 3 Cl pz
Vector 16 Occ=2.000000D+00 E=-4.828292D-01
MO Center= -1.8D-01, 2.2D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.226610 3 Cl px 45 0.217551 2 Cl px
8 -0.186674 1 C py 7 0.150940 1 C px
73 0.144244 3 Cl px 46 0.142922 2 Cl py
36 -0.136557 2 Cl px 83 -0.131719 3 Cl py
35 -0.119638 2 Cl s 72 -0.119637 3 Cl s
Vector 17 Occ=2.000000D+00 E=-4.674518D-01
MO Center= 1.1D-02, -1.3D-02, 7.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.317360 3 Cl px 46 0.282148 2 Cl py
7 -0.208473 1 C px 73 -0.201627 3 Cl px
37 -0.178360 2 Cl py 47 -0.156495 2 Cl pz
35 -0.147034 2 Cl s 72 0.147035 3 Cl s
79 0.145566 3 Cl px 8 -0.128906 1 C py
Vector 18 Occ=2.000000D+00 E=-3.481658D-01
MO Center= 8.1D-02, -1.0D-01, 5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -0.316637 3 Cl py 45 0.289742 2 Cl px
46 -0.233248 2 Cl py 86 -0.196551 3 Cl py
74 0.191277 3 Cl py 48 0.183949 2 Cl px
84 0.175616 3 Cl pz 36 -0.174555 2 Cl px
14 0.165110 1 C s 82 0.154881 3 Cl px
Vector 19 Occ=2.000000D+00 E=-3.459650D-01
MO Center= 1.1D-01, -1.3D-01, 7.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.360941 2 Cl pz 84 -0.360941 3 Cl pz
50 0.224008 2 Cl pz 87 -0.224007 3 Cl pz
38 -0.217794 2 Cl pz 75 0.217794 3 Cl pz
46 0.200196 2 Cl py 83 -0.200197 3 Cl py
44 0.161272 2 Cl pz 81 -0.161272 3 Cl pz
Vector 20 Occ=2.000000D+00 E=-3.278139D-01
MO Center= 8.9D-02, -1.1D-01, 6.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.425286 2 Cl px 83 0.365953 3 Cl py
48 0.270424 2 Cl px 36 -0.253650 2 Cl px
86 0.235999 3 Cl py 74 -0.217387 3 Cl py
84 -0.202981 3 Cl pz 42 0.187818 2 Cl px
80 0.160809 3 Cl py 87 -0.130900 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.217701D-01
MO Center= -2.2D-03, 2.7D-03, -1.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.335822 2 Cl pz 84 0.335822 3 Cl pz
50 0.216779 2 Cl pz 87 0.216778 3 Cl pz
38 -0.200032 2 Cl pz 75 -0.200032 3 Cl pz
46 0.186264 2 Cl py 83 0.186264 3 Cl py
44 0.148550 2 Cl pz 81 0.148550 3 Cl pz
Vector 22 Occ=0.000000D+00 E=-1.859999D-02
MO Center= -4.6D-01, 5.7D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.333201 1 C s 51 -1.570741 2 Cl s
88 -1.570668 3 Cl s 10 0.986110 1 C s
107 -0.851170 4 H s 117 -0.851133 5 H s
89 0.588148 3 Cl px 16 -0.466894 1 C py
53 -0.448601 2 Cl py 15 0.377476 1 C px
Vector 23 Occ=0.000000D+00 E= 6.051876D-03
MO Center= -4.1D-01, 5.1D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.598465 4 H s 117 1.598484 5 H s
14 -1.422063 1 C s 16 -0.770475 1 C py
15 0.622999 1 C px 51 -0.541278 2 Cl s
88 -0.541310 3 Cl s 89 0.432178 3 Cl px
17 0.427305 1 C pz 106 0.333546 4 H s
Vector 24 Occ=0.000000D+00 E= 1.734001D-02
MO Center= -3.3D-02, 4.1D-02, -2.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.205660 2 Cl s 88 -2.205393 3 Cl s
15 1.660147 1 C px 89 1.056274 3 Cl px
16 1.026578 1 C py 53 0.903582 2 Cl py
17 -0.569484 1 C pz 54 -0.501185 2 Cl pz
11 0.331679 1 C px 52 0.246551 2 Cl px
Vector 25 Occ=0.000000D+00 E= 2.860214D-02
MO Center= -1.0D+00, 1.2D+00, -6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.649133 4 H s 117 -3.649072 5 H s
17 1.844664 1 C pz 16 1.023206 1 C py
106 0.354736 4 H s 116 -0.354683 5 H s
54 -0.347908 2 Cl pz 91 -0.347885 3 Cl pz
53 -0.192920 2 Cl py 90 -0.192962 3 Cl py
Vector 26 Occ=0.000000D+00 E= 5.566056D-02
MO Center= -6.4D-02, 7.9D-02, -4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.616383 1 C s 51 -3.365825 2 Cl s
88 -3.365717 3 Cl s 10 -1.607539 1 C s
16 -1.499284 1 C py 89 1.431429 3 Cl px
15 1.212206 1 C px 53 -1.187091 2 Cl py
107 -1.024123 4 H s 117 -1.024079 5 H s
Vector 27 Occ=0.000000D+00 E= 6.868481D-02
MO Center= -5.9D-01, 7.3D-01, -4.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.309268 2 Cl s 88 -1.309106 3 Cl s
15 1.213022 1 C px 16 0.750084 1 C py
52 0.723072 2 Cl px 89 0.678360 3 Cl px
11 -0.606521 1 C px 85 -0.554074 3 Cl px
90 0.460905 3 Cl py 35 -0.450138 2 Cl s
Vector 28 Occ=0.000000D+00 E= 8.033213D-02
MO Center= 5.8D-03, -7.2D-03, 4.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.043000 1 C s 51 -3.804354 2 Cl s
88 -3.804297 3 Cl s 16 -2.424108 1 C py
15 1.960012 1 C px 17 1.344374 1 C pz
52 -0.669045 2 Cl px 90 0.594615 3 Cl py
107 0.542809 4 H s 117 0.542885 5 H s
Vector 29 Occ=0.000000D+00 E= 9.310990D-02
MO Center= 7.4D-02, -9.2D-02, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -1.134978 3 Cl px 15 1.084709 1 C px
53 -0.902257 2 Cl py 16 0.670720 1 C py
85 0.652567 3 Cl px 51 0.646242 2 Cl s
88 -0.646000 3 Cl s 49 0.583798 2 Cl py
54 0.500463 2 Cl pz 52 -0.486376 2 Cl px
Vector 30 Occ=0.000000D+00 E= 9.851534D-02
MO Center= 2.0D-01, -2.4D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.785110 4 H s 117 -1.785145 5 H s
54 1.160764 2 Cl pz 91 1.160763 3 Cl pz
53 0.643818 2 Cl py 90 0.643825 3 Cl py
50 -0.486987 2 Cl pz 87 -0.486987 3 Cl pz
106 0.328016 4 H s 116 -0.328022 5 H s
Vector 31 Occ=0.000000D+00 E= 1.017070D-01
MO Center= 1.2D-01, -1.5D-01, 8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.212075 2 Cl pz 91 -1.212073 3 Cl pz
53 0.672282 2 Cl py 90 -0.672278 3 Cl py
50 -0.447254 2 Cl pz 87 0.447254 3 Cl pz
49 -0.248071 2 Cl py 86 0.248070 3 Cl py
44 -0.062880 2 Cl pz 81 0.062880 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.040590D-01
MO Center= -1.4D-01, 1.7D-01, -9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.037756 1 C s 10 -1.432361 1 C s
107 -1.382377 4 H s 117 -1.382328 5 H s
52 -1.270804 2 Cl px 90 1.021373 3 Cl py
48 0.628905 2 Cl px 91 -0.566533 3 Cl pz
89 0.508899 3 Cl px 86 -0.460789 3 Cl py
Vector 33 Occ=0.000000D+00 E= 1.282592D-01
MO Center= -1.2D+00, 1.5D+00, -8.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.627279 1 C s 107 -4.403884 4 H s
117 -4.403474 5 H s 51 -3.177241 2 Cl s
88 -3.176653 3 Cl s 10 -1.725977 1 C s
89 1.039163 3 Cl px 53 -0.930788 2 Cl py
16 0.761533 1 C py 35 -0.751226 2 Cl s
Vector 34 Occ=0.000000D+00 E= 1.362436D-01
MO Center= 4.4D-01, -5.4D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.678027 1 C px 52 -1.957894 2 Cl px
90 -1.892842 3 Cl py 16 1.656317 1 C py
51 1.318632 2 Cl s 88 -1.317268 3 Cl s
91 1.049857 3 Cl pz 17 -0.918818 1 C pz
53 0.835610 2 Cl py 54 -0.463372 2 Cl pz
Vector 35 Occ=0.000000D+00 E= 1.473521D-01
MO Center= -3.6D-01, 4.5D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.911883 4 H s 117 -6.911172 5 H s
17 6.805340 1 C pz 16 3.777369 1 C py
54 -1.310411 2 Cl pz 91 -1.309063 3 Cl pz
106 1.026338 4 H s 116 -1.025491 5 H s
53 -0.723953 2 Cl py 90 -0.726387 3 Cl py
Vector 36 Occ=0.000000D+00 E= 1.497863D-01
MO Center= 2.3D-01, -2.9D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.104170 1 C s 51 -11.662490 2 Cl s
88 -11.661301 3 Cl s 89 4.252287 3 Cl px
53 -3.387723 2 Cl py 16 -3.203840 1 C py
15 2.592168 1 C px 35 2.299933 2 Cl s
72 2.299563 3 Cl s 54 1.878054 2 Cl pz
Vector 37 Occ=0.000000D+00 E= 1.573975D-01
MO Center= -6.5D-01, 8.1D-01, -4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.567107 4 H s 116 -2.567106 5 H s
13 1.531006 1 C pz 17 1.482567 1 C pz
107 -1.129350 4 H s 117 1.129287 5 H s
12 0.849179 1 C py 16 0.822146 1 C py
54 -0.610823 2 Cl pz 91 -0.610907 3 Cl pz
Vector 38 Occ=0.000000D+00 E= 1.813919D-01
MO Center= -3.5D-01, 4.3D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.124822 2 Cl s 88 -12.124929 3 Cl s
15 6.500784 1 C px 89 4.083102 3 Cl px
16 4.019596 1 C py 53 3.571264 2 Cl py
35 -3.012376 2 Cl s 72 3.012657 3 Cl s
17 -2.229821 1 C pz 54 -1.980844 2 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.510898D-01
MO Center= -6.2D-01, 7.7D-01, -4.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.069722 1 C s 51 -12.923208 2 Cl s
88 -12.924190 3 Cl s 106 -5.196968 4 H s
116 -5.196949 5 H s 10 4.420900 1 C s
107 -3.800078 4 H s 117 -3.800250 5 H s
89 3.169563 3 Cl px 16 -2.610417 1 C py
Vector 40 Occ=0.000000D+00 E= 3.485579D-01
MO Center= 9.1D-02, -1.1D-01, 6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.880118 1 C s 51 -6.525345 2 Cl s
88 -6.525500 3 Cl s 89 2.385325 3 Cl px
106 -2.182193 4 H s 116 -2.182117 5 H s
53 -1.964096 2 Cl py 35 1.610346 2 Cl s
72 1.610346 3 Cl s 10 1.317845 1 C s
Vector 41 Occ=0.000000D+00 E= 3.554957D-01
MO Center= -9.5D-02, 1.2D-01, -6.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.627909 3 Cl dxz 65 0.412923 2 Cl dyz
99 0.348242 3 Cl dxy 64 0.330803 2 Cl dyy
66 -0.330784 2 Cl dzz 26 -0.297405 1 C dxz
111 0.178999 4 H px 121 -0.178997 5 H px
94 0.166936 3 Cl dxz 25 -0.164959 1 C dxy
Vector 42 Occ=0.000000D+00 E= 3.820243D-01
MO Center= 6.7D-03, -8.3D-03, 4.6D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.926921 2 Cl s 72 -1.926970 3 Cl s
89 -1.499157 3 Cl px 85 1.408087 3 Cl px
51 -1.333056 2 Cl s 88 1.332896 3 Cl s
52 -1.171598 2 Cl px 49 1.068565 2 Cl py
53 -1.028298 2 Cl py 48 0.767951 2 Cl px
Vector 43 Occ=0.000000D+00 E= 3.952915D-01
MO Center= -1.7D-01, 2.1D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.204018 1 C pz 106 2.650940 4 H s
116 -2.650981 5 H s 16 2.331694 1 C py
107 2.228535 4 H s 117 -2.228626 5 H s
54 -1.259231 2 Cl pz 91 -1.259265 3 Cl pz
105 -0.844116 4 H s 115 0.844088 5 H s
Vector 44 Occ=0.000000D+00 E= 4.082838D-01
MO Center= -2.9D-01, 3.5D-01, -2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.499712 1 C s 14 5.327026 1 C s
6 -3.095008 1 C s 106 -2.192627 4 H s
116 -2.192710 5 H s 35 -1.792527 2 Cl s
72 -1.792723 3 Cl s 29 -1.697232 1 C dzz
27 -1.683702 1 C dyy 24 -1.580267 1 C dxx
Vector 45 Occ=0.000000D+00 E= 4.243278D-01
MO Center= 2.0D-01, -2.4D-01, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.105195 1 C s 14 -4.164545 1 C s
85 2.113744 3 Cl px 6 -1.776070 1 C s
49 -1.762963 2 Cl py 35 -1.370925 2 Cl s
72 -1.371068 3 Cl s 89 -1.218500 3 Cl px
53 1.047030 2 Cl py 29 -0.999331 1 C dzz
Vector 46 Occ=0.000000D+00 E= 4.298695D-01
MO Center= 7.3D-02, -9.0D-02, 5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.877134 1 C px 85 1.681105 3 Cl px
49 1.323900 2 Cl py 12 1.160727 1 C py
35 0.799009 2 Cl s 72 -0.798938 3 Cl s
48 0.761546 2 Cl px 50 -0.734346 2 Cl pz
13 -0.643893 1 C pz 102 -0.555819 3 Cl dyz
Vector 47 Occ=0.000000D+00 E= 4.478459D-01
MO Center= 2.3D-02, -2.8D-02, 1.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.095595 1 C pz 107 1.931099 4 H s
117 -1.931113 5 H s 16 1.162334 1 C py
63 -0.809334 2 Cl dxz 106 0.773628 4 H s
116 -0.773616 5 H s 102 0.519382 3 Cl dyz
62 -0.448876 2 Cl dxy 101 0.416084 3 Cl dyy
Vector 48 Occ=0.000000D+00 E= 4.566897D-01
MO Center= 6.3D-02, -7.7D-02, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.059819 2 Cl pz 87 -1.059820 3 Cl pz
54 -0.814703 2 Cl pz 91 0.814702 3 Cl pz
63 -0.649785 2 Cl dxz 49 0.587839 2 Cl py
86 -0.587838 3 Cl py 53 -0.451880 2 Cl py
90 0.451883 3 Cl py 47 -0.444739 2 Cl pz
Vector 49 Occ=0.000000D+00 E= 4.590207D-01
MO Center= 4.2D-01, -5.2D-01, 2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.775028 1 C s 51 -4.203841 2 Cl s
88 -4.202568 3 Cl s 10 3.332910 1 C s
35 2.329026 2 Cl s 72 2.328048 3 Cl s
89 1.369342 3 Cl px 52 -1.287459 2 Cl px
48 1.255924 2 Cl px 6 -1.225457 1 C s
Vector 50 Occ=0.000000D+00 E= 4.593757D-01
MO Center= 2.5D-01, -3.1D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.343192 3 Cl py 90 -1.220329 3 Cl py
88 -1.180295 3 Cl s 48 1.173238 2 Cl px
51 1.175881 2 Cl s 15 1.129029 1 C px
49 -1.131351 2 Cl py 52 -1.058510 2 Cl px
53 1.045213 2 Cl py 85 -0.828530 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.623886D-01
MO Center= 6.3D-02, -7.8D-02, 4.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.468600 4 H s 116 -1.468671 5 H s
50 -1.455461 2 Cl pz 87 -1.455440 3 Cl pz
13 1.429527 1 C pz 107 1.105313 4 H s
117 -1.105361 5 H s 17 1.012990 1 C pz
49 -0.807288 2 Cl py 86 -0.807324 3 Cl py
Vector 52 Occ=0.000000D+00 E= 4.999439D-01
MO Center= -1.7D-01, 2.1D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.410890 1 C s 51 -4.387362 2 Cl s
88 -4.386867 3 Cl s 10 3.737430 1 C s
35 2.642697 2 Cl s 72 2.642308 3 Cl s
6 -1.578563 1 C s 89 1.220670 3 Cl px
34 -1.143598 2 Cl s 53 -1.140654 2 Cl py
Vector 53 Occ=0.000000D+00 E= 5.063445D-01
MO Center= 1.4D-01, -1.7D-01, 9.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.010795 2 Cl pz 87 -1.010789 3 Cl pz
63 0.688163 2 Cl dxz 54 -0.640839 2 Cl pz
91 0.640848 3 Cl pz 49 0.560627 2 Cl py
86 -0.560638 3 Cl py 47 -0.460345 2 Cl pz
84 0.460345 3 Cl pz 102 0.401069 3 Cl dyz
Vector 54 Occ=0.000000D+00 E= 5.073208D-01
MO Center= 2.5D-02, -3.1D-02, 1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.842427 2 Cl s 88 -4.842908 3 Cl s
35 -2.682811 2 Cl s 72 2.683330 3 Cl s
15 1.677508 1 C px 11 1.500016 1 C px
89 1.272995 3 Cl px 34 1.122284 2 Cl s
71 -1.122484 3 Cl s 53 1.056000 2 Cl py
Vector 55 Occ=0.000000D+00 E= 5.330439D-01
MO Center= -9.5D-01, 1.2D+00, -6.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.869374 1 C s 6 -3.990022 1 C s
24 -2.374061 1 C dxx 106 -2.202081 4 H s
116 -2.202109 5 H s 27 -2.120582 1 C dyy
29 -1.923572 1 C dzz 107 1.929872 4 H s
117 1.929852 5 H s 51 -1.651339 2 Cl s
Vector 56 Occ=0.000000D+00 E= 5.508009D-01
MO Center= -4.9D-01, 6.0D-01, -3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.323003 1 C s 10 10.366203 1 C s
35 -6.507152 2 Cl s 72 -6.507573 3 Cl s
106 -4.647755 4 H s 116 -4.647950 5 H s
51 -3.197723 2 Cl s 88 -3.197658 3 Cl s
6 -2.677491 1 C s 34 2.312555 2 Cl s
Vector 57 Occ=0.000000D+00 E= 5.549780D-01
MO Center= -6.8D-01, 8.4D-01, -4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.139608 1 C pz 106 3.076291 4 H s
116 -3.076011 5 H s 107 -2.288964 4 H s
117 2.289074 5 H s 12 1.741384 1 C py
105 0.938641 4 H s 115 -0.938667 5 H s
26 -0.803074 1 C dxz 28 0.687641 1 C dyz
Vector 58 Occ=0.000000D+00 E= 6.123053D-01
MO Center= -1.7D-02, 2.1D-02, -1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.813974 2 Cl s 72 -7.813871 3 Cl s
51 -5.774165 2 Cl s 88 5.774806 3 Cl s
34 -2.835958 2 Cl s 71 2.835927 3 Cl s
15 -2.699655 1 C px 89 -1.889244 3 Cl px
98 1.716937 3 Cl dxx 64 -1.694769 2 Cl dyy
Vector 59 Occ=0.000000D+00 E= 6.801652D-01
MO Center= -1.2D-01, 1.5D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.068905 3 Cl s 35 4.048279 2 Cl s
88 3.166750 3 Cl s 51 -3.136738 2 Cl s
15 -2.086628 1 C px 11 1.893521 1 C px
34 -1.317966 2 Cl s 71 1.324151 3 Cl s
16 -1.285090 1 C py 12 1.166122 1 C py
Vector 60 Occ=0.000000D+00 E= 6.803330D-01
MO Center= -1.4D-01, 1.7D-01, -9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.907315 1 C s 10 -7.768260 1 C s
51 -7.088077 2 Cl s 88 -7.074804 3 Cl s
35 4.905509 2 Cl s 72 4.888396 3 Cl s
6 3.511683 1 C s 106 -2.226323 4 H s
116 -2.226340 5 H s 29 2.067557 1 C dzz
Vector 61 Occ=0.000000D+00 E= 7.408563D-01
MO Center= -2.6D-01, 3.3D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.909671 1 C pz 17 -1.677430 1 C pz
107 -1.288510 4 H s 117 1.288537 5 H s
105 1.143341 4 H s 115 -1.143350 5 H s
12 1.059207 1 C py 16 -0.930382 1 C py
100 0.821121 3 Cl dxz 50 -0.689377 2 Cl pz
Vector 62 Occ=0.000000D+00 E= 7.588866D-01
MO Center= -4.6D-01, 5.7D-01, -3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.566362 3 Cl dxz 111 -0.542867 4 H px
121 0.542867 5 H px 50 0.535962 2 Cl pz
87 -0.535958 3 Cl pz 65 0.355977 2 Cl dyz
112 -0.335676 4 H py 122 0.335674 5 H py
99 0.314123 3 Cl dxy 49 0.297273 2 Cl py
Vector 63 Occ=0.000000D+00 E= 8.314828D-01
MO Center= 2.3D-02, -2.8D-02, 1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.131876 2 Cl s 72 -6.132341 3 Cl s
34 -2.468145 2 Cl s 51 -2.460105 2 Cl s
71 2.468309 3 Cl s 88 2.460368 3 Cl s
103 1.663821 3 Cl dzz 85 1.597502 3 Cl px
66 -1.532525 2 Cl dzz 101 1.531865 3 Cl dyy
Vector 64 Occ=0.000000D+00 E= 8.573319D-01
MO Center= -2.4D-03, 2.9D-03, -1.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.808986 1 C s 10 -9.102120 1 C s
35 7.843048 2 Cl s 72 7.842636 3 Cl s
51 -4.452175 2 Cl s 88 -4.451997 3 Cl s
34 -2.768032 2 Cl s 71 -2.767853 3 Cl s
85 -2.040637 3 Cl px 89 1.936426 3 Cl px
Vector 65 Occ=0.000000D+00 E= 1.017435D+00
MO Center= -4.9D-01, 6.1D-01, -3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.136887 1 C pz 12 1.739227 1 C py
105 1.220409 4 H s 115 -1.220031 5 H s
106 0.969355 4 H s 116 -0.969191 5 H s
112 -0.833990 4 H py 123 -0.744668 5 H pz
100 0.738953 3 Cl dxz 50 -0.638221 2 Cl pz
Vector 66 Occ=0.000000D+00 E= 1.018167D+00
MO Center= -2.5D-01, 3.1D-01, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.399049 1 C py 35 2.124764 2 Cl s
72 2.124767 3 Cl s 11 -1.939512 1 C px
14 1.814683 1 C s 10 -1.710754 1 C s
13 -1.329659 1 C pz 51 -1.295458 2 Cl s
88 -1.295462 3 Cl s 6 0.968268 1 C s
Vector 67 Occ=0.000000D+00 E= 1.077683D+00
MO Center= -4.3D-01, 5.3D-01, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.481023 4 H s 115 -2.481020 5 H s
13 1.989989 1 C pz 26 -1.726299 1 C dxz
17 -1.712928 1 C pz 28 1.478175 1 C dyz
27 1.184137 1 C dyy 29 -1.184051 1 C dzz
107 -1.141460 4 H s 117 1.141478 5 H s
Vector 68 Occ=0.000000D+00 E= 1.125431D+00
MO Center= -6.9D-01, 8.5D-01, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.406892 1 C px 111 -1.039776 4 H px
121 -1.039772 5 H px 24 -0.983583 1 C dxx
12 0.869917 1 C py 28 -0.834420 1 C dyz
27 0.752161 1 C dyy 51 -0.665629 2 Cl s
88 0.665652 3 Cl s 112 -0.642929 4 H py
Vector 69 Occ=0.000000D+00 E= 1.150188D+00
MO Center= -3.5D-01, 4.3D-01, -2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.521732 1 C s 35 -4.671471 2 Cl s
72 -4.671512 3 Cl s 14 4.067129 1 C s
29 -3.264979 1 C dzz 6 -3.183049 1 C s
28 -2.206533 1 C dyz 12 -2.075814 1 C py
105 1.922991 4 H s 115 1.922996 5 H s
Vector 70 Occ=0.000000D+00 E= 1.247384D+00
MO Center= -4.1D-01, 5.1D-01, -2.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.641405 2 Cl s 72 -4.641312 3 Cl s
11 4.342923 1 C px 12 2.685407 1 C py
85 1.642263 3 Cl px 24 1.623218 1 C dxx
13 -1.489685 1 C pz 49 1.456717 2 Cl py
28 1.377089 1 C dyz 51 -1.311908 2 Cl s
Vector 71 Occ=0.000000D+00 E= 1.264157D+00
MO Center= -4.5D-01, 5.5D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.531659 1 C dxz 25 1.404306 1 C dxy
28 1.083759 1 C dyz 111 0.911486 4 H px
121 -0.911475 5 H px 27 0.868292 1 C dyy
29 -0.868409 1 C dzz 100 0.827800 3 Cl dxz
112 0.563601 4 H py 122 -0.563600 5 H py
Vector 72 Occ=0.000000D+00 E= 1.303529D+00
MO Center= -5.2D-01, 6.5D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.271014 1 C dyz 25 2.059275 1 C dxy
10 1.555253 1 C s 112 1.324580 4 H py
26 -1.141984 1 C dxz 123 -1.131306 5 H pz
35 -1.076197 2 Cl s 72 -1.076187 3 Cl s
12 -1.024401 1 C py 11 0.828294 1 C px
Vector 73 Occ=0.000000D+00 E= 1.406832D+00
MO Center= -6.7D-01, 8.3D-01, -4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.584603 4 H s 115 -3.584678 5 H s
13 3.439869 1 C pz 106 2.370336 4 H s
116 -2.370361 5 H s 113 2.145524 4 H pz
9 1.988333 1 C pz 12 1.907959 1 C py
122 1.845046 5 H py 26 -1.813781 1 C dxz
Vector 74 Occ=0.000000D+00 E= 1.442290D+00
MO Center= -3.2D-01, 4.0D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.518258 1 C s 14 -8.035705 1 C s
6 -6.973876 1 C s 29 -5.554508 1 C dzz
27 -4.930135 1 C dyy 24 -4.388551 1 C dxx
105 3.476690 4 H s 115 3.476617 5 H s
113 2.103775 4 H pz 51 1.809985 2 Cl s
Vector 75 Occ=0.000000D+00 E= 1.501792D+00
MO Center= -7.8D-01, 9.6D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.887046 1 C s 14 6.205035 1 C s
106 -3.128665 4 H s 116 -3.128650 5 H s
51 -2.836520 2 Cl s 88 -2.836518 3 Cl s
24 -2.695349 1 C dxx 27 -2.010549 1 C dyy
12 1.689344 1 C py 105 -1.666507 4 H s
Vector 76 Occ=0.000000D+00 E= 1.754107D+00
MO Center= 1.4D-01, -1.7D-01, 9.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.207767 2 Cl s 72 -11.208259 3 Cl s
51 -4.534273 2 Cl s 88 4.534545 3 Cl s
64 -3.578365 2 Cl dyy 66 -3.567678 2 Cl dzz
98 3.571074 3 Cl dxx 103 3.554743 3 Cl dzz
101 3.535953 3 Cl dyy 61 -3.515234 2 Cl dxx
Vector 77 Occ=0.000000D+00 E= 1.797878D+00
MO Center= 1.2D-01, -1.4D-01, 7.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.497699 2 Cl s 72 11.497133 3 Cl s
10 -7.481834 1 C s 14 7.481054 1 C s
51 -4.383092 2 Cl s 88 -4.382869 3 Cl s
6 3.890791 1 C s 98 -3.707057 3 Cl dxx
64 -3.621445 2 Cl dyy 61 -3.510386 2 Cl dxx
Vector 78 Occ=0.000000D+00 E= 2.264757D+00
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.432284 2 Cl px 42 1.311768 2 Cl px
83 -1.286192 3 Cl py 80 1.196184 3 Cl py
48 0.894547 2 Cl px 86 0.843563 3 Cl py
84 0.713396 3 Cl pz 81 -0.663470 3 Cl pz
51 0.588768 2 Cl s 88 -0.588774 3 Cl s
Vector 79 Occ=0.000000D+00 E= 2.276219D+00
MO Center= 5.3D-02, -6.6D-02, 3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -1.226093 2 Cl pz 84 -1.226093 3 Cl pz
44 1.134893 2 Cl pz 81 1.134893 3 Cl pz
107 -0.952566 4 H s 117 0.952565 5 H s
17 -0.704955 1 C pz 46 -0.680055 2 Cl py
50 0.680463 2 Cl pz 83 -0.680053 3 Cl py
Vector 80 Occ=0.000000D+00 E= 2.321078D+00
MO Center= 1.2D-01, -1.5D-01, 8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.224926 2 Cl px 83 1.182333 3 Cl py
42 1.135442 2 Cl px 80 -1.082187 3 Cl py
14 0.983940 1 C s 48 0.697907 2 Cl px
86 -0.672229 3 Cl py 84 -0.655783 3 Cl pz
81 0.600239 3 Cl pz 46 0.517250 2 Cl py
Vector 81 Occ=0.000000D+00 E= 2.332397D+00
MO Center= 1.8D-01, -2.3D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.318373 2 Cl pz 84 -1.318369 3 Cl pz
44 -1.168461 2 Cl pz 81 1.168458 3 Cl pz
50 -0.764816 2 Cl pz 87 0.764814 3 Cl pz
46 0.731237 2 Cl py 83 -0.731246 3 Cl py
43 -0.648089 2 Cl py 80 0.648096 3 Cl py
Vector 82 Occ=0.000000D+00 E= 2.363827D+00
MO Center= 8.1D-02, -1.0D-01, 5.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.488960 3 Cl px 46 1.264221 2 Cl py
79 -1.182927 3 Cl px 43 -1.008637 2 Cl py
11 0.943324 1 C px 47 -0.701221 2 Cl pz
85 -0.628644 3 Cl px 12 0.583294 1 C py
44 0.559456 2 Cl pz 15 -0.548700 1 C px
Vector 83 Occ=0.000000D+00 E= 2.381846D+00
MO Center= 9.7D-02, -1.2D-01, 6.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.111103 4 H s 115 -1.111022 5 H s
17 -0.923424 1 C pz 57 -0.902869 2 Cl dxz
106 -0.625825 4 H s 116 0.625786 5 H s
96 0.612164 3 Cl dyz 63 0.585975 2 Cl dxz
13 0.574862 1 C pz 16 -0.512153 1 C py
Vector 84 Occ=0.000000D+00 E= 2.382524D+00
MO Center= 1.4D-01, -1.7D-01, 9.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.991726 3 Cl dyz 59 0.693805 2 Cl dyz
102 -0.657994 3 Cl dyz 46 -0.511722 2 Cl py
83 -0.503375 3 Cl py 60 0.496949 2 Cl dzz
55 -0.493867 2 Cl dxx 105 -0.449935 4 H s
115 -0.450134 5 H s 25 0.443397 1 C dxy
Vector 85 Occ=0.000000D+00 E= 2.396139D+00
MO Center= 6.5D-02, -8.1D-02, 4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.090651 2 Cl dxz 63 -0.698869 2 Cl dxz
96 0.681812 3 Cl dyz 56 0.604914 2 Cl dxy
95 0.546204 3 Cl dyy 97 -0.546209 3 Cl dzz
102 -0.444488 3 Cl dyz 47 0.418950 2 Cl pz
84 -0.418952 3 Cl pz 62 -0.387616 2 Cl dxy
Vector 86 Occ=0.000000D+00 E= 2.406842D+00
MO Center= 1.0D-01, -1.2D-01, 6.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.072758 3 Cl dyz 102 -0.717522 3 Cl dyz
56 -0.666549 2 Cl dxy 59 -0.658921 2 Cl dyz
51 -0.528853 2 Cl s 88 0.528857 3 Cl s
62 0.521970 2 Cl dxy 55 0.441574 2 Cl dxx
60 -0.431783 2 Cl dzz 65 0.391132 2 Cl dyz
Vector 87 Occ=0.000000D+00 E= 2.445155D+00
MO Center= -3.8D-02, 4.8D-02, -2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.355264 1 C s 35 -2.414660 2 Cl s
72 -2.414641 3 Cl s 14 -2.260424 1 C s
82 -1.217504 3 Cl px 6 -1.130610 1 C s
24 -1.057332 1 C dxx 85 1.017740 3 Cl px
46 0.999092 2 Cl py 79 0.982505 3 Cl px
Vector 88 Occ=0.000000D+00 E= 2.478958D+00
MO Center= 9.9D-02, -1.2D-01, 6.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.174238 3 Cl dxz 100 -0.998734 3 Cl dxz
59 0.675808 2 Cl dyz 93 0.651292 3 Cl dxy
26 -0.610781 1 C dxz 65 -0.576794 2 Cl dyz
99 -0.553949 3 Cl dxy 58 0.541398 2 Cl dyy
60 -0.541417 2 Cl dzz 64 -0.462073 2 Cl dyy
Vector 89 Occ=0.000000D+00 E= 2.550065D+00
MO Center= 6.1D-02, -7.5D-02, 4.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.838731 1 C s 35 -1.222401 2 Cl s
72 -1.222396 3 Cl s 93 -0.986226 3 Cl dxy
99 0.989050 3 Cl dxy 14 -0.754025 1 C s
61 0.738009 2 Cl dxx 65 0.717138 2 Cl dyz
59 -0.706466 2 Cl dyz 25 0.686349 1 C dxy
Vector 90 Occ=0.000000D+00 E= 2.571322D+00
MO Center= -5.1D-02, 6.3D-02, -3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.129156 4 H s 115 -1.129150 5 H s
94 1.086383 3 Cl dxz 100 -0.940582 3 Cl dxz
9 0.659051 1 C pz 106 -0.640572 4 H s
116 0.640575 5 H s 17 -0.635571 1 C pz
59 -0.624922 2 Cl dyz 93 0.602577 3 Cl dxy
Vector 91 Occ=0.000000D+00 E= 2.574662D+00
MO Center= 7.8D-02, -9.7D-02, 5.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.099316 3 Cl dxy 99 -0.943579 3 Cl dxy
11 -0.814256 1 C px 56 -0.785510 2 Cl dxy
62 0.699287 2 Cl dxy 94 -0.609768 3 Cl dxz
48 0.591918 2 Cl px 55 -0.564963 2 Cl dxx
100 0.523386 3 Cl dxz 12 -0.503483 1 C py
Vector 92 Occ=0.000000D+00 E= 2.670762D+00
MO Center= -4.2D-01, 5.2D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.470117 4 H s 115 -2.470088 5 H s
13 2.077376 1 C pz 17 -1.301581 1 C pz
12 1.152201 1 C py 107 -0.988818 4 H s
117 0.988814 5 H s 104 -0.946846 4 H s
114 0.946835 5 H s 113 0.741716 4 H pz
Vector 93 Occ=0.000000D+00 E= 2.685433D+00
MO Center= 2.0D-02, -2.4D-02, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.463622 2 Cl s 72 -4.463577 3 Cl s
11 1.753470 1 C px 103 1.338261 3 Cl dzz
101 1.274699 3 Cl dyy 61 -1.097166 2 Cl dxx
12 1.084252 1 C py 34 -1.081892 2 Cl s
66 -1.082351 2 Cl dzz 71 1.081884 3 Cl s
Vector 94 Occ=0.000000D+00 E= 2.728291D+00
MO Center= -2.9D-01, 3.6D-01, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.224118 1 C s 35 -2.376866 2 Cl s
72 -2.376862 3 Cl s 105 2.179732 4 H s
115 2.179765 5 H s 10 1.877428 1 C s
51 -1.370638 2 Cl s 88 -1.370646 3 Cl s
12 -1.113325 1 C py 6 -1.078771 1 C s
Vector 95 Occ=0.000000D+00 E= 2.924711D+00
MO Center= -3.5D-01, 4.4D-01, -2.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.235297 1 C s 14 -3.136061 1 C s
105 -2.974295 4 H s 115 -2.974300 5 H s
35 -2.741724 2 Cl s 72 -2.741701 3 Cl s
6 2.005090 1 C s 82 1.690821 3 Cl px
24 1.551207 1 C dxx 46 -1.351013 2 Cl py
Vector 96 Occ=0.000000D+00 E= 3.190435D+00
MO Center= -5.4D-01, 6.6D-01, -3.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.542332 4 H s 115 -2.542341 5 H s
13 1.839909 1 C pz 26 -1.123848 1 C dxz
12 1.020516 1 C py 17 -0.997673 1 C pz
28 0.962319 1 C dyz 27 0.770896 1 C dyy
29 -0.770829 1 C dzz 9 0.761918 1 C pz
Vector 97 Occ=0.000000D+00 E= 3.296377D+00
MO Center= -4.7D-01, 5.8D-01, -3.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.966514 4 H s 115 -3.966500 5 H s
6 3.608826 1 C s 29 2.806964 1 C dzz
10 -2.700730 1 C s 14 -2.246684 1 C s
28 1.778700 1 C dyz 8 1.735876 1 C py
27 1.696873 1 C dyy 12 1.545139 1 C py
Vector 98 Occ=0.000000D+00 E= 3.296492D+00
MO Center= -3.8D-01, 4.8D-01, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.175813 1 C px 82 1.934490 3 Cl px
35 1.831257 2 Cl s 72 -1.829419 3 Cl s
7 1.648502 1 C px 46 1.612155 2 Cl py
12 1.346856 1 C py 24 1.230884 1 C dxx
28 1.044931 1 C dyz 98 -1.026753 3 Cl dxx
Vector 99 Occ=0.000000D+00 E= 3.378389D+00
MO Center= -4.8D-01, 5.9D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.632504 1 C dxz 20 -1.275973 1 C dxz
25 0.905524 1 C dxy 19 -0.707753 1 C dxy
28 0.698834 1 C dyz 100 0.590168 3 Cl dxz
27 0.559904 1 C dyy 29 -0.559983 1 C dzz
22 -0.546215 1 C dyz 21 -0.437619 1 C dyy
Vector 100 Occ=0.000000D+00 E= 3.399844D+00
MO Center= -4.5D-01, 5.6D-01, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.628595 1 C s 25 1.477278 1 C dxy
19 -1.459972 1 C dxy 28 1.140914 1 C dyz
26 -0.819273 1 C dxz 20 0.809724 1 C dxz
22 -0.762781 1 C dyz 51 -0.692218 2 Cl s
88 -0.692221 3 Cl s 12 0.663397 1 C py
Vector 101 Occ=0.000000D+00 E= 3.446316D+00
MO Center= -3.9D-01, 4.8D-01, -2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.305372 1 C s 10 -1.587260 1 C s
8 1.432155 1 C py 82 -1.295063 3 Cl px
51 -1.277200 2 Cl s 88 -1.277206 3 Cl s
7 -1.157997 1 C px 106 -1.050727 4 H s
116 -1.050732 5 H s 46 1.025549 2 Cl py
Vector 102 Occ=0.000000D+00 E= 3.500738D+00
MO Center= -3.5D-01, 4.3D-01, -2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.770908 2 Cl s 72 -1.770894 3 Cl s
98 0.982465 3 Cl dxx 18 -0.910814 1 C dxx
64 -0.818262 2 Cl dyy 22 -0.772681 1 C dyz
51 -0.770551 2 Cl s 88 0.770543 3 Cl s
7 -0.716357 1 C px 21 0.696521 1 C dyy
Vector 103 Occ=0.000000D+00 E= 3.536007D+00
MO Center= -4.8D-01, 5.9D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.697212 4 H s 115 -3.697202 5 H s
9 3.300223 1 C pz 13 2.444778 1 C pz
8 1.830475 1 C py 113 1.637075 4 H pz
26 -1.545391 1 C dxz 122 1.489019 5 H py
12 1.356006 1 C py 28 1.323270 1 C dyz
Vector 104 Occ=0.000000D+00 E= 3.870182D+00
MO Center= -7.8D-01, 9.7D-01, -5.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.775392 4 H py 120 0.711315 5 H pz
13 0.691016 1 C pz 123 -0.635359 5 H pz
112 -0.621633 4 H py 108 -0.444752 4 H px
118 0.444795 5 H px 106 0.439870 4 H s
116 -0.439868 5 H s 9 -0.437381 1 C pz
Vector 105 Occ=0.000000D+00 E= 3.949103D+00
MO Center= -7.2D-01, 8.9D-01, -4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.806151 1 C dxz 20 0.775328 1 C dxz
108 0.643229 4 H px 118 -0.643231 5 H px
111 -0.575542 4 H px 121 0.575545 5 H px
25 -0.447166 1 C dxy 19 0.430070 1 C dxy
109 0.397731 4 H py 119 -0.397733 5 H py
Vector 106 Occ=0.000000D+00 E= 4.043133D+00
MO Center= -7.7D-01, 9.6D-01, -5.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.306531 1 C px 12 0.807874 1 C py
108 0.751880 4 H px 118 0.751878 5 H px
111 -0.715980 4 H px 121 -0.715978 5 H px
34 -0.666777 2 Cl s 71 0.666774 3 Cl s
35 0.596129 2 Cl s 72 -0.596137 3 Cl s
Vector 107 Occ=0.000000D+00 E= 4.081314D+00
MO Center= -7.2D-01, 8.9D-01, -4.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.536462 1 C s 12 0.937136 1 C py
11 -0.757746 1 C px 109 0.735095 4 H py
112 -0.738072 4 H py 120 -0.730177 5 H pz
123 0.717482 5 H pz 25 -0.613221 1 C dxy
19 0.560471 1 C dxy 51 -0.560413 2 Cl s
Vector 108 Occ=0.000000D+00 E= 4.488838D+00
MO Center= -2.7D-02, 3.3D-02, -1.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.514612 2 Cl s 72 7.514113 3 Cl s
14 4.864883 1 C s 34 4.368500 2 Cl s
71 4.368212 3 Cl s 98 -3.020997 3 Cl dxx
64 -2.949548 2 Cl dyy 61 -2.892754 2 Cl dxx
66 -2.870589 2 Cl dzz 101 -2.851152 3 Cl dyy
Vector 109 Occ=0.000000D+00 E= 4.563298D+00
MO Center= 1.1D-01, -1.3D-01, 7.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.109340 2 Cl s 72 -8.109728 3 Cl s
34 4.742985 2 Cl s 71 -4.743221 3 Cl s
101 3.085308 3 Cl dyy 103 3.096625 3 Cl dzz
61 -3.057622 2 Cl dxx 66 -3.064572 2 Cl dzz
64 -2.981461 2 Cl dyy 98 2.922188 3 Cl dxx
Vector 110 Occ=0.000000D+00 E= 4.621675D+00
MO Center= -5.3D-01, 6.5D-01, -3.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -3.050498 2 Cl s 72 -3.050628 3 Cl s
14 3.035223 1 C s 10 2.167703 1 C s
34 -2.143738 2 Cl s 71 -2.143819 3 Cl s
101 1.223043 3 Cl dyy 103 1.218701 3 Cl dzz
66 1.171554 2 Cl dzz 61 1.165551 2 Cl dxx
Vector 111 Occ=0.000000D+00 E= 5.019429D+00
MO Center= -6.6D-01, 8.2D-01, -4.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.302057 1 C pz 105 1.069683 4 H s
115 -1.069680 5 H s 110 0.887263 4 H pz
20 -0.788787 1 C dxz 119 0.742108 5 H py
8 0.722191 1 C py 22 0.675412 1 C dyz
106 -0.600772 4 H s 116 0.600772 5 H s
Vector 112 Occ=0.000000D+00 E= 8.718243D+00
MO Center= -4.4D-01, 5.5D-01, -3.0D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.748640 1 C s 6 6.322441 1 C s
18 -3.201531 1 C dxx 21 -3.201170 1 C dyy
23 -3.200950 1 C dzz 24 -2.703234 1 C dxx
27 -2.695241 1 C dyy 29 -2.686527 1 C dzz
2 -1.824848 1 C s 35 -1.204916 2 Cl s
Vector 113 Occ=0.000000D+00 E= 1.434955D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.454156 2 Cl s 35 3.450671 2 Cl s
71 3.453827 3 Cl s 72 3.450337 3 Cl s
32 -2.222077 2 Cl s 69 -2.221863 3 Cl s
55 -1.830252 2 Cl dxx 58 -1.832187 2 Cl dyy
60 -1.831030 2 Cl dzz 92 -1.833627 3 Cl dxx
Vector 114 Occ=0.000000D+00 E= 1.438034D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.507393 2 Cl s 72 -3.507725 3 Cl s
34 3.459802 2 Cl s 71 -3.460136 3 Cl s
32 -2.223112 2 Cl s 69 2.223325 3 Cl s
55 -1.842010 2 Cl dxx 58 -1.846267 2 Cl dyy
60 -1.842127 2 Cl dzz 92 1.849282 3 Cl dxx
Vector 115 Occ=0.000000D+00 E= 2.589136D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.314795 2 Cl px 36 2.292833 2 Cl px
77 2.128001 3 Cl py 74 2.107850 3 Cl py
42 -1.627735 2 Cl px 80 -1.496726 3 Cl py
78 -1.180308 3 Cl pz 75 -1.169131 3 Cl pz
45 0.856054 2 Cl px 81 0.830167 3 Cl pz
Vector 116 Occ=0.000000D+00 E= 2.595096D+01
MO Center= 1.3D-01, -1.5D-01, 8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.132050 2 Cl pz 78 2.132048 3 Cl pz
38 2.113074 2 Cl pz 75 2.113072 3 Cl pz
44 -1.506505 2 Cl pz 81 -1.506504 3 Cl pz
40 1.182546 2 Cl py 77 1.182547 3 Cl py
37 1.172021 2 Cl py 74 1.172022 3 Cl py
Vector 117 Occ=0.000000D+00 E= 2.602909D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.136787 2 Cl pz 78 -2.136795 3 Cl pz
38 2.119445 2 Cl pz 75 -2.119454 3 Cl pz
44 -1.521490 2 Cl pz 81 1.521497 3 Cl pz
40 1.185181 2 Cl py 77 -1.185167 3 Cl py
37 1.175563 2 Cl py 74 -1.175549 3 Cl py
Vector 118 Occ=0.000000D+00 E= 2.606207D+01
MO Center= 1.3D-01, -1.6D-01, 8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.165512 2 Cl px 36 2.148613 2 Cl px
77 -2.116661 3 Cl py 74 -2.100120 3 Cl py
42 -1.545364 2 Cl px 80 1.510239 3 Cl py
78 1.173979 3 Cl pz 75 1.164805 3 Cl pz
40 -0.993722 2 Cl py 37 -0.985897 2 Cl py
Vector 119 Occ=0.000000D+00 E= 2.688654D+01
MO Center= 1.1D-01, -1.3D-01, 7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.502345 3 Cl px 76 2.501617 3 Cl px
37 2.081651 2 Cl py 40 2.081043 2 Cl py
79 -1.924804 3 Cl px 43 -1.600930 2 Cl py
82 1.383246 3 Cl px 38 -1.154632 2 Cl pz
41 -1.154295 2 Cl pz 46 1.147075 2 Cl py
Vector 120 Occ=0.000000D+00 E= 2.731171D+01
MO Center= 1.2D-01, -1.4D-01, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.506880 3 Cl px 76 2.497911 3 Cl px
37 -1.961532 2 Cl py 79 -1.964572 3 Cl px
40 -1.954457 2 Cl py 43 1.538276 2 Cl py
82 1.444998 3 Cl px 36 -1.176243 2 Cl px
39 -1.172221 2 Cl px 46 -1.137831 2 Cl py
Vector 121 Occ=0.000000D+00 E= 3.467971D+01
MO Center= -4.5D-01, 5.6D-01, -3.1D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.127367 1 C s 6 5.234722 1 C s
2 -4.456759 1 C s 24 -3.065948 1 C dxx
27 -2.972018 1 C dyy 29 -2.871906 1 C dzz
18 -2.723924 1 C dxx 21 -2.705684 1 C dyy
23 -2.684604 1 C dzz 1 2.526321 1 C s
Vector 122 Occ=0.000000D+00 E= 2.213407D+02
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399142 2 Cl s 68 1.399131 3 Cl s
32 -1.247414 2 Cl s 69 -1.247404 3 Cl s
30 -1.099704 2 Cl s 67 -1.099695 3 Cl s
35 0.783310 2 Cl s 72 0.783304 3 Cl s
34 0.775365 2 Cl s 71 0.775359 3 Cl s
Vector 123 Occ=0.000000D+00 E= 2.213639D+02
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399317 2 Cl s 68 -1.399328 3 Cl s
32 -1.248453 2 Cl s 69 1.248462 3 Cl s
30 -1.099734 2 Cl s 67 1.099742 3 Cl s
35 0.788855 2 Cl s 72 -0.788861 3 Cl s
34 0.775244 2 Cl s 71 -0.775251 3 Cl s
center of mass
--------------
x = 0.04076752 y = -0.05041912 z = 0.02796304
moments of inertia (a.u.)
------------------
220.094713556544 -203.582457560851 112.936739233233
-203.582457560851 433.781447653690 88.448607767911
112.936739233233 88.448607767911 544.165251305683
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000
1 1 0 0 -0.380443 -0.189864 -0.189864 -0.000716
1 0 1 0 0.470511 0.234816 0.234816 0.000878
1 0 0 1 -0.260950 -0.130233 -0.130233 -0.000485
2 2 0 0 -24.145345 -105.412687 -105.412687 186.680029
2 1 1 0 -1.229475 -48.575169 -48.575169 95.920863
2 1 0 1 0.681970 26.947018 26.947018 -53.212066
2 0 2 0 -23.209678 -54.001049 -54.001049 84.792421
2 0 1 1 -0.105526 21.871223 21.871223 -43.847973
2 0 0 2 -23.341559 -26.705562 -26.705562 30.069564
Line search:
step= 1.00 grad=-2.4D-09 hess= 2.4D-09 energy= -959.393999 mode=accept
new step= 1.00 predicted energy= -959.393999
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 -0.44081504 0.54517518 -0.30235961
2 Cl 17.0000 -1.08018465 -0.89859408 0.49846301
3 Cl 17.0000 1.32888197 0.59101909 -0.32787869
4 H 1.0000 -0.79171207 0.54401980 -1.32742331
5 H 1.0000 -0.79163092 1.41416872 0.24139095
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 134.3084820234
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0007158616 0.0008782481 -0.0004848551
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
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 : 42
Alpha electrons : 21
Beta electrons : 21
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: 123
number of shells: 53
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
Cl 1.00 88 12.0 590
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 315
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=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 20.3
Time prior to 1st pass: 20.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254748
Stack Space remaining (MW): 62.26 62258396
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -959.3939992599 -1.09D+03 3.80D-07 1.32D-09 21.8
d= 0,ls=0.0,diis 2 -959.3939992588 1.10D-09 2.37D-07 3.14D-09 23.1
Total DFT energy = -959.393999258773
One electron energy = -1590.262611122509
Coulomb energy = 558.844503970039
Exchange-Corr. energy = -62.284374129707
Nuclear repulsion energy = 134.308482023403
Numeric. integr. density = 41.999997955753
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017426D+02
MO Center= 9.2D-02, -1.7D-01, 9.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.468411 2 Cl s 68 -0.456173 3 Cl s
30 0.295016 2 Cl s 67 -0.287308 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.017426D+02
MO Center= 1.6D-01, -1.3D-01, 7.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.468411 3 Cl s 31 0.456174 2 Cl s
67 0.295016 3 Cl s 30 0.287308 2 Cl s
Vector 3 Occ=2.000000D+00 E=-1.035246D+01
MO Center= -4.4D-01, 5.5D-01, -3.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565192 1 C s 2 0.455689 1 C s
10 0.051835 1 C s
Vector 4 Occ=2.000000D+00 E=-9.551912D+00
MO Center= 1.2D-01, -1.6D-01, 8.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.431898 2 Cl s 70 -0.430720 3 Cl s
32 0.356377 2 Cl s 69 -0.355405 3 Cl s
31 -0.232307 2 Cl s 68 0.231674 3 Cl s
30 -0.086240 2 Cl s 67 0.086005 3 Cl s
Vector 5 Occ=2.000000D+00 E=-9.551909D+00
MO Center= 1.3D-01, -1.5D-01, 8.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.430680 2 Cl s 70 0.431858 3 Cl s
32 0.355412 2 Cl s 69 0.356384 3 Cl s
31 -0.231675 2 Cl s 68 -0.232308 3 Cl s
30 -0.086005 2 Cl s 67 -0.086241 3 Cl s
Vector 6 Occ=2.000000D+00 E=-7.288993D+00
MO Center= 1.1D-01, -1.6D-01, 9.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.863617 3 Cl px 37 0.710244 2 Cl py
38 -0.393955 2 Cl pz 36 0.328725 2 Cl px
76 0.231889 3 Cl px 40 0.190707 2 Cl py
41 -0.105781 2 Cl pz 39 0.088265 2 Cl px
79 0.038126 3 Cl px 74 0.033797 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.288993D+00
MO Center= 1.4D-01, -1.4D-01, 8.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.875299 3 Cl px 37 -0.700733 2 Cl py
38 0.388680 2 Cl pz 36 -0.324362 2 Cl px
76 0.235021 3 Cl px 40 -0.188149 2 Cl py
41 0.104362 2 Cl pz 39 -0.087093 2 Cl px
79 0.038685 3 Cl px 74 0.034287 3 Cl py
Vector 8 Occ=2.000000D+00 E=-7.279102D+00
MO Center= 4.4D-02, -2.0D-01, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.833699 2 Cl px 74 0.734954 3 Cl py
75 -0.407642 3 Cl pz 37 -0.295097 2 Cl py
39 0.223794 2 Cl px 77 0.197287 3 Cl py
38 0.163632 2 Cl pz 78 -0.109425 3 Cl pz
40 -0.079213 2 Cl py 41 0.043924 2 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.279102D+00
MO Center= 2.0D-01, -1.0D-01, 5.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -0.785720 3 Cl py 36 0.779803 2 Cl px
75 0.435800 3 Cl pz 37 -0.276059 2 Cl py
77 -0.210911 3 Cl py 39 0.209322 2 Cl px
38 0.153075 2 Cl pz 78 0.116982 3 Cl pz
40 -0.074104 2 Cl py 41 0.041091 2 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.278667D+00
MO Center= 1.0D-01, -1.7D-01, 9.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.769038 2 Cl pz 75 -0.753963 3 Cl pz
37 0.426548 2 Cl py 74 -0.418188 3 Cl py
41 0.206432 2 Cl pz 78 -0.202385 3 Cl pz
40 0.114498 2 Cl py 77 -0.112254 3 Cl py
44 0.033130 2 Cl pz 81 -0.032481 3 Cl pz
Vector 11 Occ=2.000000D+00 E=-7.278666D+00
MO Center= 1.5D-01, -1.4D-01, 7.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.769037 3 Cl pz 38 0.753962 2 Cl pz
74 0.426549 3 Cl py 37 0.418186 2 Cl py
78 0.206431 3 Cl pz 41 0.202385 2 Cl pz
77 0.114498 3 Cl py 40 0.112253 2 Cl py
81 0.033132 3 Cl pz 44 0.032483 2 Cl pz
Vector 12 Occ=2.000000D+00 E=-9.358332D-01
MO Center= -9.4D-02, 1.2D-01, -6.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.395431 2 Cl s 71 0.395430 3 Cl s
6 0.302494 1 C s 33 -0.220939 2 Cl s
70 -0.220938 3 Cl s 35 0.141605 2 Cl s
72 0.141604 3 Cl s 32 -0.119973 2 Cl s
69 -0.119973 3 Cl s 2 -0.104835 1 C s
Vector 13 Occ=2.000000D+00 E=-8.555702D-01
MO Center= 4.6D-02, -5.7D-02, 3.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.511311 2 Cl s 71 -0.511311 3 Cl s
33 -0.282293 2 Cl s 70 0.282293 3 Cl s
35 0.188377 2 Cl s 72 -0.188376 3 Cl s
32 -0.152865 2 Cl s 69 0.152865 3 Cl s
7 -0.081423 1 C px 31 0.075063 2 Cl s
Vector 14 Occ=2.000000D+00 E=-6.900758D-01
MO Center= -2.9D-01, 3.6D-01, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.409555 1 C s 34 -0.317846 2 Cl s
71 -0.317846 3 Cl s 33 0.176171 2 Cl s
70 0.176171 3 Cl s 35 -0.162720 2 Cl s
72 -0.162721 3 Cl s 2 -0.129463 1 C s
105 0.113583 4 H s 115 0.113583 5 H s
Vector 15 Occ=2.000000D+00 E=-5.175379D-01
MO Center= -4.7D-01, 5.8D-01, -3.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.253550 1 C pz 105 -0.189905 4 H s
115 0.189905 5 H s 5 0.174411 1 C pz
13 0.143722 1 C pz 8 0.140633 1 C py
104 -0.126254 4 H s 114 0.126255 5 H s
47 0.125390 2 Cl pz 84 0.125390 3 Cl pz
Vector 16 Occ=2.000000D+00 E=-4.828308D-01
MO Center= -1.8D-01, 2.2D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.226610 3 Cl px 45 0.217549 2 Cl px
8 -0.186676 1 C py 7 0.150941 1 C px
73 0.144244 3 Cl px 46 0.142923 2 Cl py
36 -0.136555 2 Cl px 83 -0.131717 3 Cl py
35 -0.119640 2 Cl s 72 -0.119639 3 Cl s
Vector 17 Occ=2.000000D+00 E=-4.674529D-01
MO Center= 1.1D-02, -1.3D-02, 7.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.317359 3 Cl px 46 0.282147 2 Cl py
7 -0.208475 1 C px 73 -0.201626 3 Cl px
37 -0.178359 2 Cl py 47 -0.156495 2 Cl pz
35 -0.147035 2 Cl s 72 0.147036 3 Cl s
79 0.145566 3 Cl px 8 -0.128907 1 C py
Vector 18 Occ=2.000000D+00 E=-3.481658D-01
MO Center= 8.1D-02, -1.0D-01, 5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -0.316638 3 Cl py 45 0.289744 2 Cl px
46 -0.233247 2 Cl py 86 -0.196551 3 Cl py
74 0.191277 3 Cl py 48 0.183950 2 Cl px
84 0.175617 3 Cl pz 36 -0.174555 2 Cl px
14 0.165109 1 C s 82 0.154880 3 Cl px
Vector 19 Occ=2.000000D+00 E=-3.459647D-01
MO Center= 1.1D-01, -1.3D-01, 7.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.360941 2 Cl pz 84 -0.360941 3 Cl pz
50 0.224008 2 Cl pz 87 -0.224008 3 Cl pz
38 -0.217794 2 Cl pz 75 0.217794 3 Cl pz
46 0.200196 2 Cl py 83 -0.200197 3 Cl py
44 0.161272 2 Cl pz 81 -0.161272 3 Cl pz
Vector 20 Occ=2.000000D+00 E=-3.278135D-01
MO Center= 8.9D-02, -1.1D-01, 6.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.425286 2 Cl px 83 0.365953 3 Cl py
48 0.270424 2 Cl px 36 -0.253650 2 Cl px
86 0.236000 3 Cl py 74 -0.217387 3 Cl py
84 -0.202981 3 Cl pz 42 0.187818 2 Cl px
80 0.160808 3 Cl py 87 -0.130900 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.217703D-01
MO Center= -2.2D-03, 2.7D-03, -1.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.335823 2 Cl pz 84 0.335822 3 Cl pz
50 0.216779 2 Cl pz 87 0.216779 3 Cl pz
38 -0.200032 2 Cl pz 75 -0.200032 3 Cl pz
46 0.186264 2 Cl py 83 0.186265 3 Cl py
44 0.148550 2 Cl pz 81 0.148550 3 Cl pz
Vector 22 Occ=0.000000D+00 E=-1.860094D-02
MO Center= -4.6D-01, 5.7D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.333113 1 C s 51 -1.570723 2 Cl s
88 -1.570649 3 Cl s 10 0.986105 1 C s
107 -0.851139 4 H s 117 -0.851103 5 H s
89 0.588143 3 Cl px 16 -0.466895 1 C py
53 -0.448597 2 Cl py 15 0.377477 1 C px
Vector 23 Occ=0.000000D+00 E= 6.051289D-03
MO Center= -4.1D-01, 5.1D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.598474 4 H s 117 1.598495 5 H s
14 -1.422145 1 C s 16 -0.770461 1 C py
15 0.622987 1 C px 51 -0.541246 2 Cl s
88 -0.541278 3 Cl s 89 0.432160 3 Cl px
17 0.427297 1 C pz 106 0.333553 4 H s
Vector 24 Occ=0.000000D+00 E= 1.733905D-02
MO Center= -3.3D-02, 4.1D-02, -2.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.205628 2 Cl s 88 -2.205363 3 Cl s
15 1.660123 1 C px 89 1.056253 3 Cl px
16 1.026562 1 C py 53 0.903566 2 Cl py
17 -0.569475 1 C pz 54 -0.501176 2 Cl pz
11 0.331688 1 C px 52 0.246540 2 Cl px
Vector 25 Occ=0.000000D+00 E= 2.860176D-02
MO Center= -1.0D+00, 1.2D+00, -6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.649117 4 H s 117 -3.649056 5 H s
17 1.844654 1 C pz 16 1.023199 1 C py
106 0.354741 4 H s 116 -0.354688 5 H s
54 -0.347905 2 Cl pz 91 -0.347882 3 Cl pz
53 -0.192919 2 Cl py 90 -0.192960 3 Cl py
Vector 26 Occ=0.000000D+00 E= 5.566020D-02
MO Center= -6.4D-02, 7.9D-02, -4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.616376 1 C s 51 -3.365842 2 Cl s
88 -3.365733 3 Cl s 10 -1.607525 1 C s
16 -1.499302 1 C py 89 1.431431 3 Cl px
15 1.212221 1 C px 53 -1.187091 2 Cl py
107 -1.024106 4 H s 117 -1.024061 5 H s
Vector 27 Occ=0.000000D+00 E= 6.868413D-02
MO Center= -5.9D-01, 7.3D-01, -4.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.309326 2 Cl s 88 -1.309164 3 Cl s
15 1.213065 1 C px 16 0.750111 1 C py
52 0.723070 2 Cl px 89 0.678392 3 Cl px
11 -0.606515 1 C px 85 -0.554075 3 Cl px
90 0.460894 3 Cl py 35 -0.450136 2 Cl s
Vector 28 Occ=0.000000D+00 E= 8.033183D-02
MO Center= 5.8D-03, -7.2D-03, 4.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.043017 1 C s 51 -3.804345 2 Cl s
88 -3.804289 3 Cl s 16 -2.424094 1 C py
15 1.960001 1 C px 17 1.344366 1 C pz
52 -0.669043 2 Cl px 90 0.594614 3 Cl py
107 0.542790 4 H s 117 0.542867 5 H s
Vector 29 Occ=0.000000D+00 E= 9.310978D-02
MO Center= 7.4D-02, -9.2D-02, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -1.134982 3 Cl px 15 1.084699 1 C px
53 -0.902263 2 Cl py 16 0.670714 1 C py
85 0.652563 3 Cl px 51 0.646229 2 Cl s
88 -0.645987 3 Cl s 49 0.583795 2 Cl py
54 0.500467 2 Cl pz 52 -0.486369 2 Cl px
Vector 30 Occ=0.000000D+00 E= 9.851520D-02
MO Center= 2.0D-01, -2.4D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.785103 4 H s 117 -1.785138 5 H s
54 1.160761 2 Cl pz 91 1.160761 3 Cl pz
53 0.643817 2 Cl py 90 0.643824 3 Cl py
50 -0.486988 2 Cl pz 87 -0.486988 3 Cl pz
106 0.328025 4 H s 116 -0.328031 5 H s
Vector 31 Occ=0.000000D+00 E= 1.017070D-01
MO Center= 1.2D-01, -1.5D-01, 8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.212076 2 Cl pz 91 -1.212073 3 Cl pz
53 0.672282 2 Cl py 90 -0.672277 3 Cl py
50 -0.447254 2 Cl pz 87 0.447254 3 Cl pz
49 -0.248071 2 Cl py 86 0.248069 3 Cl py
44 -0.062880 2 Cl pz 81 0.062880 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.040589D-01
MO Center= -1.4D-01, 1.7D-01, -9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.037739 1 C s 10 -1.432344 1 C s
107 -1.382357 4 H s 117 -1.382309 5 H s
52 -1.270809 2 Cl px 90 1.021375 3 Cl py
48 0.628906 2 Cl px 91 -0.566533 3 Cl pz
89 0.508907 3 Cl px 86 -0.460789 3 Cl py
Vector 33 Occ=0.000000D+00 E= 1.282584D-01
MO Center= -1.2D+00, 1.5D+00, -8.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.627224 1 C s 107 -4.403889 4 H s
117 -4.403480 5 H s 51 -3.177207 2 Cl s
88 -3.176619 3 Cl s 10 -1.725988 1 C s
89 1.039162 3 Cl px 53 -0.930786 2 Cl py
16 0.761544 1 C py 35 -0.751222 2 Cl s
Vector 34 Occ=0.000000D+00 E= 1.362435D-01
MO Center= 4.4D-01, -5.4D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.678024 1 C px 52 -1.957898 2 Cl px
90 -1.892844 3 Cl py 16 1.656315 1 C py
51 1.318629 2 Cl s 88 -1.317266 3 Cl s
91 1.049858 3 Cl pz 17 -0.918816 1 C pz
53 0.835608 2 Cl py 54 -0.463370 2 Cl pz
Vector 35 Occ=0.000000D+00 E= 1.473517D-01
MO Center= -3.6D-01, 4.5D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.911921 4 H s 117 -6.911209 5 H s
17 6.805294 1 C pz 16 3.777345 1 C py
54 -1.310393 2 Cl pz 91 -1.309044 3 Cl pz
106 1.026263 4 H s 116 -1.025416 5 H s
53 -0.723942 2 Cl py 90 -0.726377 3 Cl py
Vector 36 Occ=0.000000D+00 E= 1.497861D-01
MO Center= 2.3D-01, -2.9D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.104137 1 C s 51 -11.662482 2 Cl s
88 -11.661293 3 Cl s 89 4.252284 3 Cl px
53 -3.387721 2 Cl py 16 -3.203839 1 C py
15 2.592167 1 C px 35 2.299931 2 Cl s
72 2.299562 3 Cl s 54 1.878053 2 Cl pz
Vector 37 Occ=0.000000D+00 E= 1.573964D-01
MO Center= -6.5D-01, 8.1D-01, -4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.567128 4 H s 116 -2.567126 5 H s
13 1.530990 1 C pz 17 1.482768 1 C pz
107 -1.129159 4 H s 117 1.129094 5 H s
12 0.849170 1 C py 16 0.822253 1 C py
54 -0.610863 2 Cl pz 91 -0.610950 3 Cl pz
Vector 38 Occ=0.000000D+00 E= 1.813918D-01
MO Center= -3.5D-01, 4.3D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.124822 2 Cl s 88 -12.124929 3 Cl s
15 6.500785 1 C px 89 4.083099 3 Cl px
16 4.019597 1 C py 53 3.571263 2 Cl py
35 -3.012372 2 Cl s 72 3.012653 3 Cl s
17 -2.229821 1 C pz 54 -1.980843 2 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.510891D-01
MO Center= -6.2D-01, 7.7D-01, -4.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.069764 1 C s 51 -12.923220 2 Cl s
88 -12.924204 3 Cl s 106 -5.196962 4 H s
116 -5.196940 5 H s 10 4.420866 1 C s
107 -3.800086 4 H s 117 -3.800259 5 H s
89 3.169568 3 Cl px 16 -2.610420 1 C py
Vector 40 Occ=0.000000D+00 E= 3.485575D-01
MO Center= 9.1D-02, -1.1D-01, 6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.880083 1 C s 51 -6.525336 2 Cl s
88 -6.525492 3 Cl s 89 2.385318 3 Cl px
106 -2.182193 4 H s 116 -2.182115 5 H s
53 -1.964091 2 Cl py 35 1.610337 2 Cl s
72 1.610338 3 Cl s 10 1.317896 1 C s
Vector 41 Occ=0.000000D+00 E= 3.554951D-01
MO Center= -9.5D-02, 1.2D-01, -6.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.627907 3 Cl dxz 65 0.412922 2 Cl dyz
99 0.348242 3 Cl dxy 64 0.330801 2 Cl dyy
66 -0.330784 2 Cl dzz 26 -0.297407 1 C dxz
111 0.178999 4 H px 121 -0.178997 5 H px
94 0.166936 3 Cl dxz 25 -0.164961 1 C dxy
Vector 42 Occ=0.000000D+00 E= 3.820239D-01
MO Center= 6.7D-03, -8.3D-03, 4.6D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.926927 2 Cl s 72 -1.926977 3 Cl s
89 -1.499162 3 Cl px 85 1.408077 3 Cl px
51 -1.333079 2 Cl s 88 1.332917 3 Cl s
52 -1.171599 2 Cl px 49 1.068557 2 Cl py
53 -1.028301 2 Cl py 48 0.767945 2 Cl px
Vector 43 Occ=0.000000D+00 E= 3.952910D-01
MO Center= -1.7D-01, 2.1D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.204038 1 C pz 106 2.650944 4 H s
116 -2.650985 5 H s 16 2.331704 1 C py
107 2.228554 4 H s 117 -2.228645 5 H s
54 -1.259234 2 Cl pz 91 -1.259268 3 Cl pz
105 -0.844115 4 H s 115 0.844088 5 H s
Vector 44 Occ=0.000000D+00 E= 4.082833D-01
MO Center= -2.9D-01, 3.5D-01, -2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.499676 1 C s 14 5.327116 1 C s
6 -3.094998 1 C s 106 -2.192634 4 H s
116 -2.192716 5 H s 35 -1.792528 2 Cl s
72 -1.792723 3 Cl s 29 -1.697225 1 C dzz
27 -1.683698 1 C dyy 24 -1.580262 1 C dxx
Vector 45 Occ=0.000000D+00 E= 4.243274D-01
MO Center= 2.0D-01, -2.4D-01, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.105244 1 C s 14 -4.164698 1 C s
85 2.113757 3 Cl px 6 -1.776087 1 C s
49 -1.762969 2 Cl py 35 -1.370975 2 Cl s
72 -1.371119 3 Cl s 89 -1.218528 3 Cl px
53 1.047049 2 Cl py 29 -0.999340 1 C dzz
Vector 46 Occ=0.000000D+00 E= 4.298694D-01
MO Center= 7.3D-02, -9.0D-02, 5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.877147 1 C px 85 1.681119 3 Cl px
49 1.323913 2 Cl py 12 1.160735 1 C py
35 0.799040 2 Cl s 72 -0.798968 3 Cl s
48 0.761551 2 Cl px 50 -0.734353 2 Cl pz
13 -0.643898 1 C pz 102 -0.555816 3 Cl dyz
Vector 47 Occ=0.000000D+00 E= 4.478459D-01
MO Center= 2.3D-02, -2.8D-02, 1.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.095566 1 C pz 107 1.931088 4 H s
117 -1.931101 5 H s 16 1.162318 1 C py
63 -0.809334 2 Cl dxz 106 0.773588 4 H s
116 -0.773576 5 H s 102 0.519383 3 Cl dyz
62 -0.448876 2 Cl dxy 101 0.416084 3 Cl dyy
Vector 48 Occ=0.000000D+00 E= 4.566897D-01
MO Center= 6.3D-02, -7.7D-02, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.059821 2 Cl pz 87 -1.059823 3 Cl pz
54 -0.814705 2 Cl pz 91 0.814704 3 Cl pz
63 -0.649784 2 Cl dxz 49 0.587841 2 Cl py
86 -0.587839 3 Cl py 53 -0.451880 2 Cl py
90 0.451883 3 Cl py 47 -0.444740 2 Cl pz
Vector 49 Occ=0.000000D+00 E= 4.590203D-01
MO Center= 4.2D-01, -5.2D-01, 2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.775014 1 C s 51 -4.203849 2 Cl s
88 -4.202594 3 Cl s 10 3.332920 1 C s
35 2.329038 2 Cl s 72 2.328072 3 Cl s
89 1.369347 3 Cl px 52 -1.287468 2 Cl px
48 1.255930 2 Cl px 6 -1.225460 1 C s
Vector 50 Occ=0.000000D+00 E= 4.593757D-01
MO Center= 2.5D-01, -3.1D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.343200 3 Cl py 90 -1.220335 3 Cl py
88 -1.180254 3 Cl s 48 1.173229 2 Cl px
51 1.175901 2 Cl s 15 1.129021 1 C px
49 -1.131347 2 Cl py 52 -1.058503 2 Cl px
53 1.045216 2 Cl py 85 -0.828528 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.623884D-01
MO Center= 6.3D-02, -7.8D-02, 4.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.468623 4 H s 116 -1.468701 5 H s
50 -1.455461 2 Cl pz 87 -1.455439 3 Cl pz
13 1.429545 1 C pz 107 1.105310 4 H s
117 -1.105363 5 H s 17 1.013005 1 C pz
49 -0.807289 2 Cl py 86 -0.807327 3 Cl py
Vector 52 Occ=0.000000D+00 E= 4.999438D-01
MO Center= -1.7D-01, 2.1D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.410837 1 C s 51 -4.387323 2 Cl s
88 -4.386831 3 Cl s 10 3.737354 1 C s
35 2.642666 2 Cl s 72 2.642278 3 Cl s
6 -1.578538 1 C s 89 1.220656 3 Cl px
34 -1.143586 2 Cl s 53 -1.140643 2 Cl py
Vector 53 Occ=0.000000D+00 E= 5.063447D-01
MO Center= 1.4D-01, -1.7D-01, 9.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.010792 2 Cl pz 87 -1.010786 3 Cl pz
63 0.688165 2 Cl dxz 54 -0.640837 2 Cl pz
91 0.640846 3 Cl pz 49 0.560626 2 Cl py
86 -0.560636 3 Cl py 47 -0.460344 2 Cl pz
84 0.460345 3 Cl pz 102 0.401070 3 Cl dyz
Vector 54 Occ=0.000000D+00 E= 5.073207D-01
MO Center= 2.5D-02, -3.1D-02, 1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.842397 2 Cl s 88 -4.842875 3 Cl s
35 -2.682781 2 Cl s 72 2.683299 3 Cl s
15 1.677496 1 C px 11 1.500016 1 C px
89 1.272985 3 Cl px 34 1.122274 2 Cl s
71 -1.122473 3 Cl s 53 1.055993 2 Cl py
Vector 55 Occ=0.000000D+00 E= 5.330427D-01
MO Center= -9.5D-01, 1.2D+00, -6.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.869594 1 C s 6 -3.990080 1 C s
24 -2.374089 1 C dxx 106 -2.202186 4 H s
116 -2.202216 5 H s 27 -2.120610 1 C dyy
29 -1.923600 1 C dzz 107 1.929829 4 H s
117 1.929811 5 H s 51 -1.651452 2 Cl s
Vector 56 Occ=0.000000D+00 E= 5.508003D-01
MO Center= -4.9D-01, 6.0D-01, -3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.323104 1 C s 10 10.365905 1 C s
35 -6.507145 2 Cl s 72 -6.507567 3 Cl s
106 -4.647743 4 H s 116 -4.647894 5 H s
51 -3.197721 2 Cl s 88 -3.197656 3 Cl s
6 -2.677394 1 C s 34 2.312558 2 Cl s
Vector 57 Occ=0.000000D+00 E= 5.549762D-01
MO Center= -6.8D-01, 8.4D-01, -4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.139598 1 C pz 106 3.076255 4 H s
116 -3.076043 5 H s 107 -2.288984 4 H s
117 2.289063 5 H s 12 1.741379 1 C py
105 0.938639 4 H s 115 -0.938658 5 H s
26 -0.803071 1 C dxz 28 0.687640 1 C dyz
Vector 58 Occ=0.000000D+00 E= 6.123046D-01
MO Center= -1.7D-02, 2.1D-02, -1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.813985 2 Cl s 72 -7.813883 3 Cl s
51 -5.774195 2 Cl s 88 5.774836 3 Cl s
34 -2.835962 2 Cl s 71 2.835931 3 Cl s
15 -2.699669 1 C px 89 -1.889250 3 Cl px
98 1.716944 3 Cl dxx 64 -1.694773 2 Cl dyy
Vector 59 Occ=0.000000D+00 E= 6.801653D-01
MO Center= -1.2D-01, 1.5D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.068842 3 Cl s 35 4.048273 2 Cl s
88 3.166693 3 Cl s 51 -3.136761 2 Cl s
15 -2.086610 1 C px 11 1.893498 1 C px
34 -1.317962 2 Cl s 71 1.324131 3 Cl s
16 -1.285092 1 C py 12 1.166120 1 C py
Vector 60 Occ=0.000000D+00 E= 6.803319D-01
MO Center= -1.4D-01, 1.7D-01, -9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.907303 1 C s 10 -7.768272 1 C s
51 -7.088059 2 Cl s 88 -7.074822 3 Cl s
35 4.905498 2 Cl s 72 4.888432 3 Cl s
6 3.511680 1 C s 106 -2.226310 4 H s
116 -2.226328 5 H s 29 2.067553 1 C dzz
Vector 61 Occ=0.000000D+00 E= 7.408558D-01
MO Center= -2.6D-01, 3.3D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.909663 1 C pz 17 -1.677423 1 C pz
107 -1.288505 4 H s 117 1.288531 5 H s
105 1.143336 4 H s 115 -1.143344 5 H s
12 1.059203 1 C py 16 -0.930379 1 C py
100 0.821121 3 Cl dxz 50 -0.689376 2 Cl pz
Vector 62 Occ=0.000000D+00 E= 7.588859D-01
MO Center= -4.6D-01, 5.7D-01, -3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.566364 3 Cl dxz 111 -0.542867 4 H px
121 0.542867 5 H px 50 0.535962 2 Cl pz
87 -0.535959 3 Cl pz 65 0.355978 2 Cl dyz
112 -0.335676 4 H py 122 0.335674 5 H py
99 0.314124 3 Cl dxy 49 0.297274 2 Cl py
Vector 63 Occ=0.000000D+00 E= 8.314820D-01
MO Center= 2.3D-02, -2.8D-02, 1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.131887 2 Cl s 72 -6.132355 3 Cl s
34 -2.468150 2 Cl s 51 -2.460112 2 Cl s
71 2.468315 3 Cl s 88 2.460375 3 Cl s
103 1.663824 3 Cl dzz 85 1.597506 3 Cl px
66 -1.532528 2 Cl dzz 101 1.531867 3 Cl dyy
Vector 64 Occ=0.000000D+00 E= 8.573315D-01
MO Center= -2.4D-03, 2.9D-03, -1.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.808984 1 C s 10 -9.102123 1 C s
35 7.843049 2 Cl s 72 7.842634 3 Cl s
51 -4.452175 2 Cl s 88 -4.451996 3 Cl s
34 -2.768033 2 Cl s 71 -2.767853 3 Cl s
85 -2.040636 3 Cl px 89 1.936425 3 Cl px
Vector 65 Occ=0.000000D+00 E= 1.017435D+00
MO Center= -4.9D-01, 6.1D-01, -3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.136889 1 C pz 12 1.739218 1 C py
105 1.220406 4 H s 115 -1.220023 5 H s
106 0.969360 4 H s 116 -0.969195 5 H s
112 -0.833988 4 H py 123 -0.744669 5 H pz
100 0.738957 3 Cl dxz 50 -0.638221 2 Cl pz
Vector 66 Occ=0.000000D+00 E= 1.018167D+00
MO Center= -2.5D-01, 3.1D-01, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.399053 1 C py 35 2.124767 2 Cl s
72 2.124771 3 Cl s 11 -1.939511 1 C px
14 1.814679 1 C s 10 -1.710748 1 C s
13 -1.329649 1 C pz 51 -1.295459 2 Cl s
88 -1.295463 3 Cl s 6 0.968265 1 C s
Vector 67 Occ=0.000000D+00 E= 1.077681D+00
MO Center= -4.3D-01, 5.3D-01, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.481033 4 H s 115 -2.481031 5 H s
13 1.990006 1 C pz 26 -1.726301 1 C dxz
17 -1.712935 1 C pz 28 1.478177 1 C dyz
27 1.184139 1 C dyy 29 -1.184053 1 C dzz
107 -1.141466 4 H s 117 1.141484 5 H s
Vector 68 Occ=0.000000D+00 E= 1.125430D+00
MO Center= -6.9D-01, 8.5D-01, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.406874 1 C px 111 -1.039774 4 H px
121 -1.039771 5 H px 24 -0.983587 1 C dxx
12 0.869909 1 C py 28 -0.834423 1 C dyz
27 0.752166 1 C dyy 51 -0.665627 2 Cl s
88 0.665638 3 Cl s 112 -0.642928 4 H py
Vector 69 Occ=0.000000D+00 E= 1.150186D+00
MO Center= -3.5D-01, 4.3D-01, -2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.521775 1 C s 35 -4.671494 2 Cl s
72 -4.671534 3 Cl s 14 4.067100 1 C s
29 -3.264992 1 C dzz 6 -3.183068 1 C s
28 -2.206536 1 C dyz 12 -2.075818 1 C py
105 1.922996 4 H s 115 1.923001 5 H s
Vector 70 Occ=0.000000D+00 E= 1.247383D+00
MO Center= -4.1D-01, 5.1D-01, -2.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.641424 2 Cl s 72 -4.641332 3 Cl s
11 4.342933 1 C px 12 2.685413 1 C py
85 1.642264 3 Cl px 24 1.623214 1 C dxx
13 -1.489688 1 C pz 49 1.456719 2 Cl py
28 1.377085 1 C dyz 51 -1.311922 2 Cl s
Vector 71 Occ=0.000000D+00 E= 1.264155D+00
MO Center= -4.5D-01, 5.5D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.531657 1 C dxz 25 1.404306 1 C dxy
28 1.083759 1 C dyz 111 0.911487 4 H px
121 -0.911475 5 H px 27 0.868292 1 C dyy
29 -0.868409 1 C dzz 100 0.827801 3 Cl dxz
112 0.563601 4 H py 122 -0.563600 5 H py
Vector 72 Occ=0.000000D+00 E= 1.303527D+00
MO Center= -5.2D-01, 6.5D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.271011 1 C dyz 25 2.059274 1 C dxy
10 1.555274 1 C s 112 1.324581 4 H py
26 -1.141984 1 C dxz 123 -1.131307 5 H pz
35 -1.076201 2 Cl s 72 -1.076191 3 Cl s
12 -1.024407 1 C py 11 0.828298 1 C px
Vector 73 Occ=0.000000D+00 E= 1.406829D+00
MO Center= -6.7D-01, 8.3D-01, -4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.584603 4 H s 115 -3.584667 5 H s
13 3.439870 1 C pz 106 2.370339 4 H s
116 -2.370365 5 H s 113 2.145528 4 H pz
9 1.988330 1 C pz 12 1.907956 1 C py
122 1.845044 5 H py 26 -1.813779 1 C dxz
Vector 74 Occ=0.000000D+00 E= 1.442288D+00
MO Center= -3.2D-01, 4.0D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.518315 1 C s 14 -8.035677 1 C s
6 -6.973884 1 C s 29 -5.554515 1 C dzz
27 -4.930148 1 C dyy 24 -4.388568 1 C dxx
105 3.476677 4 H s 115 3.476613 5 H s
113 2.103767 4 H pz 51 1.809973 2 Cl s
Vector 75 Occ=0.000000D+00 E= 1.501790D+00
MO Center= -7.8D-01, 9.6D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.887004 1 C s 14 6.205072 1 C s
106 -3.128672 4 H s 116 -3.128659 5 H s
51 -2.836531 2 Cl s 88 -2.836529 3 Cl s
24 -2.695330 1 C dxx 27 -2.010526 1 C dyy
12 1.689354 1 C py 105 -1.666522 4 H s
Vector 76 Occ=0.000000D+00 E= 1.754107D+00
MO Center= 1.4D-01, -1.7D-01, 9.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.207761 2 Cl s 72 -11.208253 3 Cl s
51 -4.534270 2 Cl s 88 4.534542 3 Cl s
64 -3.578365 2 Cl dyy 66 -3.567678 2 Cl dzz
98 3.571074 3 Cl dxx 103 3.554742 3 Cl dzz
101 3.535953 3 Cl dyy 61 -3.515233 2 Cl dxx
Vector 77 Occ=0.000000D+00 E= 1.797878D+00
MO Center= 1.2D-01, -1.4D-01, 7.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.497697 2 Cl s 72 11.497131 3 Cl s
10 -7.481826 1 C s 14 7.481032 1 C s
51 -4.383084 2 Cl s 88 -4.382860 3 Cl s
6 3.890781 1 C s 98 -3.707058 3 Cl dxx
64 -3.621446 2 Cl dyy 61 -3.510387 2 Cl dxx
Vector 78 Occ=0.000000D+00 E= 2.264758D+00
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.432283 2 Cl px 42 1.311767 2 Cl px
83 -1.286190 3 Cl py 80 1.196184 3 Cl py
48 0.894546 2 Cl px 86 0.843562 3 Cl py
84 0.713396 3 Cl pz 81 -0.663470 3 Cl pz
51 0.588771 2 Cl s 88 -0.588777 3 Cl s
Vector 79 Occ=0.000000D+00 E= 2.276220D+00
MO Center= 5.3D-02, -6.6D-02, 3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -1.226094 2 Cl pz 84 -1.226094 3 Cl pz
44 1.134894 2 Cl pz 81 1.134894 3 Cl pz
107 -0.952566 4 H s 117 0.952565 5 H s
17 -0.704955 1 C pz 46 -0.680055 2 Cl py
50 0.680462 2 Cl pz 83 -0.680054 3 Cl py
Vector 80 Occ=0.000000D+00 E= 2.321079D+00
MO Center= 1.2D-01, -1.5D-01, 8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.224929 2 Cl px 83 1.182336 3 Cl py
42 1.135444 2 Cl px 80 -1.082189 3 Cl py
14 0.983938 1 C s 48 0.697909 2 Cl px
86 -0.672230 3 Cl py 84 -0.655785 3 Cl pz
81 0.600240 3 Cl pz 46 0.517252 2 Cl py
Vector 81 Occ=0.000000D+00 E= 2.332398D+00
MO Center= 1.8D-01, -2.3D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.318371 2 Cl pz 84 -1.318368 3 Cl pz
44 -1.168460 2 Cl pz 81 1.168457 3 Cl pz
50 -0.764815 2 Cl pz 87 0.764813 3 Cl pz
46 0.731236 2 Cl py 83 -0.731245 3 Cl py
43 -0.648088 2 Cl py 80 0.648096 3 Cl py
Vector 82 Occ=0.000000D+00 E= 2.363827D+00
MO Center= 8.1D-02, -1.0D-01, 5.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.488961 3 Cl px 46 1.264221 2 Cl py
79 -1.182928 3 Cl px 43 -1.008639 2 Cl py
11 0.943327 1 C px 47 -0.701221 2 Cl pz
85 -0.628642 3 Cl px 12 0.583296 1 C py
44 0.559456 2 Cl pz 15 -0.548706 1 C px
Vector 83 Occ=0.000000D+00 E= 2.381846D+00
MO Center= 9.7D-02, -1.2D-01, 6.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.111109 4 H s 115 -1.111028 5 H s
17 -0.923428 1 C pz 57 -0.902868 2 Cl dxz
106 -0.625826 4 H s 116 0.625788 5 H s
96 0.612165 3 Cl dyz 63 0.585974 2 Cl dxz
13 0.574865 1 C pz 16 -0.512156 1 C py
Vector 84 Occ=0.000000D+00 E= 2.382525D+00
MO Center= 1.4D-01, -1.7D-01, 9.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.991728 3 Cl dyz 59 0.693803 2 Cl dyz
102 -0.657995 3 Cl dyz 46 -0.511717 2 Cl py
83 -0.503370 3 Cl py 60 0.496950 2 Cl dzz
55 -0.493869 2 Cl dxx 105 -0.449940 4 H s
115 -0.450138 5 H s 25 0.443395 1 C dxy
Vector 85 Occ=0.000000D+00 E= 2.396140D+00
MO Center= 6.5D-02, -8.1D-02, 4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.090650 2 Cl dxz 63 -0.698868 2 Cl dxz
96 0.681811 3 Cl dyz 56 0.604914 2 Cl dxy
95 0.546203 3 Cl dyy 97 -0.546208 3 Cl dzz
102 -0.444487 3 Cl dyz 47 0.418955 2 Cl pz
84 -0.418956 3 Cl pz 62 -0.387615 2 Cl dxy
Vector 86 Occ=0.000000D+00 E= 2.406843D+00
MO Center= 1.0D-01, -1.2D-01, 6.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.072759 3 Cl dyz 102 -0.717522 3 Cl dyz
56 -0.666550 2 Cl dxy 59 -0.658918 2 Cl dyz
51 -0.528851 2 Cl s 88 0.528856 3 Cl s
62 0.521971 2 Cl dxy 55 0.441576 2 Cl dxx
60 -0.431783 2 Cl dzz 65 0.391131 2 Cl dyz
Vector 87 Occ=0.000000D+00 E= 2.445155D+00
MO Center= -3.8D-02, 4.8D-02, -2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.355264 1 C s 35 -2.414652 2 Cl s
72 -2.414633 3 Cl s 14 -2.260441 1 C s
82 -1.217506 3 Cl px 6 -1.130611 1 C s
24 -1.057329 1 C dxx 85 1.017741 3 Cl px
46 0.999094 2 Cl py 79 0.982509 3 Cl px
Vector 88 Occ=0.000000D+00 E= 2.478959D+00
MO Center= 9.9D-02, -1.2D-01, 6.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.174238 3 Cl dxz 100 -0.998733 3 Cl dxz
59 0.675808 2 Cl dyz 93 0.651293 3 Cl dxy
26 -0.610778 1 C dxz 65 -0.576793 2 Cl dyz
99 -0.553948 3 Cl dxy 58 0.541398 2 Cl dyy
60 -0.541418 2 Cl dzz 64 -0.462072 2 Cl dyy
Vector 89 Occ=0.000000D+00 E= 2.550065D+00
MO Center= 6.1D-02, -7.5D-02, 4.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.838706 1 C s 35 -1.222383 2 Cl s
72 -1.222378 3 Cl s 93 -0.986228 3 Cl dxy
99 0.989051 3 Cl dxy 14 -0.754024 1 C s
61 0.738001 2 Cl dxx 65 0.717138 2 Cl dyz
59 -0.706466 2 Cl dyz 25 0.686350 1 C dxy
Vector 90 Occ=0.000000D+00 E= 2.571322D+00
MO Center= -5.1D-02, 6.3D-02, -3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.129171 4 H s 115 -1.129166 5 H s
94 1.086381 3 Cl dxz 100 -0.940578 3 Cl dxz
9 0.659056 1 C pz 106 -0.640571 4 H s
116 0.640573 5 H s 17 -0.635577 1 C pz
59 -0.624921 2 Cl dyz 93 0.602576 3 Cl dxy
Vector 91 Occ=0.000000D+00 E= 2.574663D+00
MO Center= 7.8D-02, -9.7D-02, 5.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.099316 3 Cl dxy 99 -0.943578 3 Cl dxy
11 -0.814253 1 C px 56 -0.785508 2 Cl dxy
62 0.699286 2 Cl dxy 94 -0.609768 3 Cl dxz
48 0.591918 2 Cl px 55 -0.564963 2 Cl dxx
100 0.523386 3 Cl dxz 12 -0.503482 1 C py
Vector 92 Occ=0.000000D+00 E= 2.670760D+00
MO Center= -4.2D-01, 5.2D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.470098 4 H s 115 -2.470071 5 H s
13 2.077369 1 C pz 17 -1.301572 1 C pz
12 1.152197 1 C py 107 -0.988812 4 H s
117 0.988807 5 H s 104 -0.946841 4 H s
114 0.946830 5 H s 113 0.741711 4 H pz
Vector 93 Occ=0.000000D+00 E= 2.685433D+00
MO Center= 2.0D-02, -2.4D-02, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.463624 2 Cl s 72 -4.463579 3 Cl s
11 1.753463 1 C px 103 1.338264 3 Cl dzz
101 1.274701 3 Cl dyy 61 -1.097168 2 Cl dxx
12 1.084247 1 C py 34 -1.081891 2 Cl s
66 -1.082355 2 Cl dzz 71 1.081883 3 Cl s
Vector 94 Occ=0.000000D+00 E= 2.728290D+00
MO Center= -2.9D-01, 3.6D-01, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.224121 1 C s 35 -2.376871 2 Cl s
72 -2.376867 3 Cl s 105 2.179728 4 H s
115 2.179760 5 H s 10 1.877435 1 C s
51 -1.370640 2 Cl s 88 -1.370648 3 Cl s
12 -1.113320 1 C py 6 -1.078772 1 C s
Vector 95 Occ=0.000000D+00 E= 2.924709D+00
MO Center= -3.5D-01, 4.4D-01, -2.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.235300 1 C s 14 -3.136049 1 C s
105 -2.974287 4 H s 115 -2.974292 5 H s
35 -2.741731 2 Cl s 72 -2.741708 3 Cl s
6 2.005085 1 C s 82 1.690817 3 Cl px
24 1.551205 1 C dxx 46 -1.351010 2 Cl py
Vector 96 Occ=0.000000D+00 E= 3.190432D+00
MO Center= -5.4D-01, 6.6D-01, -3.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.542339 4 H s 115 -2.542348 5 H s
13 1.839915 1 C pz 26 -1.123849 1 C dxz
12 1.020520 1 C py 17 -0.997677 1 C pz
28 0.962320 1 C dyz 27 0.770896 1 C dyy
29 -0.770829 1 C dzz 9 0.761919 1 C pz
Vector 97 Occ=0.000000D+00 E= 3.296372D+00
MO Center= -4.7D-01, 5.8D-01, -3.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.966527 4 H s 115 -3.966514 5 H s
6 3.608840 1 C s 29 2.806952 1 C dzz
10 -2.700739 1 C s 14 -2.246671 1 C s
28 1.778774 1 C dyz 8 1.735960 1 C py
27 1.696815 1 C dyy 12 1.545240 1 C py
Vector 98 Occ=0.000000D+00 E= 3.296488D+00
MO Center= -3.8D-01, 4.8D-01, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.175909 1 C px 82 1.934513 3 Cl px
35 1.831172 2 Cl s 72 -1.829536 3 Cl s
7 1.648598 1 C px 46 1.612147 2 Cl py
12 1.346752 1 C py 24 1.230834 1 C dxx
28 1.044809 1 C dyz 98 -1.026738 3 Cl dxx
Vector 99 Occ=0.000000D+00 E= 3.378385D+00
MO Center= -4.8D-01, 5.9D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.632509 1 C dxz 20 -1.275976 1 C dxz
25 0.905527 1 C dxy 19 -0.707754 1 C dxy
28 0.698836 1 C dyz 100 0.590169 3 Cl dxz
27 0.559905 1 C dyy 29 -0.559984 1 C dzz
22 -0.546216 1 C dyz 21 -0.437619 1 C dyy
Vector 100 Occ=0.000000D+00 E= 3.399839D+00
MO Center= -4.5D-01, 5.6D-01, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.628553 1 C s 25 1.477283 1 C dxy
19 -1.459971 1 C dxy 28 1.140919 1 C dyz
26 -0.819275 1 C dxz 20 0.809723 1 C dxz
22 -0.762788 1 C dyz 51 -0.692207 2 Cl s
88 -0.692209 3 Cl s 12 0.663395 1 C py
Vector 101 Occ=0.000000D+00 E= 3.446312D+00
MO Center= -3.9D-01, 4.8D-01, -2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.305402 1 C s 10 -1.587253 1 C s
8 1.432141 1 C py 82 -1.295069 3 Cl px
51 -1.277211 2 Cl s 88 -1.277216 3 Cl s
7 -1.157986 1 C px 106 -1.050733 4 H s
116 -1.050737 5 H s 46 1.025553 2 Cl py
Vector 102 Occ=0.000000D+00 E= 3.500733D+00
MO Center= -3.5D-01, 4.3D-01, -2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.770893 2 Cl s 72 -1.770879 3 Cl s
98 0.982467 3 Cl dxx 18 -0.910813 1 C dxx
64 -0.818262 2 Cl dyy 22 -0.772680 1 C dyz
51 -0.770548 2 Cl s 88 0.770540 3 Cl s
7 -0.716361 1 C px 21 0.696520 1 C dyy
Vector 103 Occ=0.000000D+00 E= 3.536002D+00
MO Center= -4.8D-01, 5.9D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.697216 4 H s 115 -3.697206 5 H s
9 3.300226 1 C pz 13 2.444780 1 C pz
8 1.830476 1 C py 113 1.637077 4 H pz
26 -1.545392 1 C dxz 122 1.489020 5 H py
12 1.356007 1 C py 28 1.323271 1 C dyz
Vector 104 Occ=0.000000D+00 E= 3.870180D+00
MO Center= -7.8D-01, 9.7D-01, -5.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.775392 4 H py 120 0.711315 5 H pz
13 0.691021 1 C pz 123 -0.635358 5 H pz
112 -0.621633 4 H py 108 -0.444752 4 H px
118 0.444795 5 H px 106 0.439872 4 H s
116 -0.439870 5 H s 9 -0.437375 1 C pz
Vector 105 Occ=0.000000D+00 E= 3.949101D+00
MO Center= -7.2D-01, 8.9D-01, -4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.806147 1 C dxz 20 0.775324 1 C dxz
108 0.643230 4 H px 118 -0.643232 5 H px
111 -0.575542 4 H px 121 0.575544 5 H px
25 -0.447164 1 C dxy 19 0.430068 1 C dxy
109 0.397732 4 H py 119 -0.397733 5 H py
Vector 106 Occ=0.000000D+00 E= 4.043132D+00
MO Center= -7.7D-01, 9.6D-01, -5.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.306533 1 C px 12 0.807875 1 C py
108 0.751880 4 H px 118 0.751878 5 H px
111 -0.715980 4 H px 121 -0.715978 5 H px
34 -0.666776 2 Cl s 71 0.666773 3 Cl s
35 0.596134 2 Cl s 72 -0.596141 3 Cl s
Vector 107 Occ=0.000000D+00 E= 4.081312D+00
MO Center= -7.2D-01, 8.9D-01, -4.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.536466 1 C s 12 0.937139 1 C py
11 -0.757748 1 C px 109 0.735095 4 H py
112 -0.738073 4 H py 120 -0.730178 5 H pz
123 0.717483 5 H pz 25 -0.613219 1 C dxy
19 0.560468 1 C dxy 51 -0.560415 2 Cl s
Vector 108 Occ=0.000000D+00 E= 4.488838D+00
MO Center= -2.7D-02, 3.3D-02, -1.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.514582 2 Cl s 72 7.514083 3 Cl s
14 4.864908 1 C s 34 4.368481 2 Cl s
71 4.368193 3 Cl s 98 -3.020988 3 Cl dxx
64 -2.949538 2 Cl dyy 61 -2.892743 2 Cl dxx
66 -2.870577 2 Cl dzz 101 -2.851141 3 Cl dyy
Vector 109 Occ=0.000000D+00 E= 4.563298D+00
MO Center= 1.1D-01, -1.3D-01, 7.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.109340 2 Cl s 72 -8.109727 3 Cl s
34 4.742986 2 Cl s 71 -4.743222 3 Cl s
101 3.085308 3 Cl dyy 103 3.096625 3 Cl dzz
61 -3.057622 2 Cl dxx 66 -3.064572 2 Cl dzz
64 -2.981461 2 Cl dyy 98 2.922189 3 Cl dxx
Vector 110 Occ=0.000000D+00 E= 4.621672D+00
MO Center= -5.3D-01, 6.5D-01, -3.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -3.050566 2 Cl s 72 -3.050697 3 Cl s
14 3.035183 1 C s 10 2.167729 1 C s
34 -2.143779 2 Cl s 71 -2.143859 3 Cl s
101 1.223069 3 Cl dyy 103 1.218727 3 Cl dzz
66 1.171580 2 Cl dzz 61 1.165578 2 Cl dxx
Vector 111 Occ=0.000000D+00 E= 5.019426D+00
MO Center= -6.6D-01, 8.2D-01, -4.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.302056 1 C pz 105 1.069683 4 H s
115 -1.069680 5 H s 110 0.887263 4 H pz
20 -0.788786 1 C dxz 119 0.742108 5 H py
8 0.722190 1 C py 22 0.675412 1 C dyz
106 -0.600773 4 H s 116 0.600772 5 H s
Vector 112 Occ=0.000000D+00 E= 8.718236D+00
MO Center= -4.4D-01, 5.5D-01, -3.0D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.748639 1 C s 6 6.322440 1 C s
18 -3.201531 1 C dxx 21 -3.201170 1 C dyy
23 -3.200950 1 C dzz 24 -2.703233 1 C dxx
27 -2.695240 1 C dyy 29 -2.686527 1 C dzz
2 -1.824848 1 C s 35 -1.204916 2 Cl s
Vector 113 Occ=0.000000D+00 E= 1.434955D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.454156 2 Cl s 35 3.450670 2 Cl s
71 3.453826 3 Cl s 72 3.450337 3 Cl s
32 -2.222077 2 Cl s 69 -2.221863 3 Cl s
55 -1.830252 2 Cl dxx 58 -1.832187 2 Cl dyy
60 -1.831030 2 Cl dzz 92 -1.833627 3 Cl dxx
Vector 114 Occ=0.000000D+00 E= 1.438034D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.507392 2 Cl s 72 -3.507724 3 Cl s
34 3.459802 2 Cl s 71 -3.460136 3 Cl s
32 -2.223112 2 Cl s 69 2.223325 3 Cl s
55 -1.842009 2 Cl dxx 58 -1.846267 2 Cl dyy
60 -1.842127 2 Cl dzz 92 1.849281 3 Cl dxx
Vector 115 Occ=0.000000D+00 E= 2.589136D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.314795 2 Cl px 36 2.292833 2 Cl px
77 2.128001 3 Cl py 74 2.107850 3 Cl py
42 -1.627735 2 Cl px 80 -1.496726 3 Cl py
78 -1.180308 3 Cl pz 75 -1.169131 3 Cl pz
45 0.856054 2 Cl px 81 0.830167 3 Cl pz
Vector 116 Occ=0.000000D+00 E= 2.595096D+01
MO Center= 1.3D-01, -1.5D-01, 8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.132050 2 Cl pz 78 2.132048 3 Cl pz
38 2.113074 2 Cl pz 75 2.113072 3 Cl pz
44 -1.506505 2 Cl pz 81 -1.506504 3 Cl pz
40 1.182546 2 Cl py 77 1.182547 3 Cl py
37 1.172021 2 Cl py 74 1.172022 3 Cl py
Vector 117 Occ=0.000000D+00 E= 2.602910D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.136787 2 Cl pz 78 -2.136795 3 Cl pz
38 2.119446 2 Cl pz 75 -2.119454 3 Cl pz
44 -1.521490 2 Cl pz 81 1.521496 3 Cl pz
40 1.185181 2 Cl py 77 -1.185167 3 Cl py
37 1.175562 2 Cl py 74 -1.175549 3 Cl py
Vector 118 Occ=0.000000D+00 E= 2.606207D+01
MO Center= 1.3D-01, -1.6D-01, 8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.165512 2 Cl px 36 2.148613 2 Cl px
77 -2.116661 3 Cl py 74 -2.100120 3 Cl py
42 -1.545364 2 Cl px 80 1.510239 3 Cl py
78 1.173979 3 Cl pz 75 1.164805 3 Cl pz
40 -0.993722 2 Cl py 37 -0.985897 2 Cl py
Vector 119 Occ=0.000000D+00 E= 2.688654D+01
MO Center= 1.1D-01, -1.3D-01, 7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.502345 3 Cl px 76 2.501617 3 Cl px
37 2.081651 2 Cl py 40 2.081043 2 Cl py
79 -1.924804 3 Cl px 43 -1.600930 2 Cl py
82 1.383246 3 Cl px 38 -1.154632 2 Cl pz
41 -1.154295 2 Cl pz 46 1.147075 2 Cl py
Vector 120 Occ=0.000000D+00 E= 2.731172D+01
MO Center= 1.2D-01, -1.4D-01, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.506880 3 Cl px 76 2.497911 3 Cl px
37 -1.961532 2 Cl py 79 -1.964572 3 Cl px
40 -1.954457 2 Cl py 43 1.538276 2 Cl py
82 1.444998 3 Cl px 36 -1.176243 2 Cl px
39 -1.172221 2 Cl px 46 -1.137831 2 Cl py
Vector 121 Occ=0.000000D+00 E= 3.467970D+01
MO Center= -4.5D-01, 5.6D-01, -3.1D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.127368 1 C s 6 5.234722 1 C s
2 -4.456760 1 C s 24 -3.065948 1 C dxx
27 -2.972018 1 C dyy 29 -2.871907 1 C dzz
18 -2.723924 1 C dxx 21 -2.705684 1 C dyy
23 -2.684605 1 C dzz 1 2.526321 1 C s
Vector 122 Occ=0.000000D+00 E= 2.213407D+02
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399142 2 Cl s 68 1.399131 3 Cl s
32 -1.247414 2 Cl s 69 -1.247404 3 Cl s
30 -1.099704 2 Cl s 67 -1.099695 3 Cl s
35 0.783310 2 Cl s 72 0.783304 3 Cl s
34 0.775365 2 Cl s 71 0.775359 3 Cl s
Vector 123 Occ=0.000000D+00 E= 2.213639D+02
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399317 2 Cl s 68 -1.399328 3 Cl s
32 -1.248453 2 Cl s 69 1.248462 3 Cl s
30 -1.099734 2 Cl s 67 1.099742 3 Cl s
35 0.788855 2 Cl s 72 -0.788861 3 Cl s
34 0.775244 2 Cl s 71 -0.775251 3 Cl s
center of mass
--------------
x = 0.04076752 y = -0.05041912 z = 0.02796304
moments of inertia (a.u.)
------------------
220.094713556544 -203.582457560851 112.936739233233
-203.582457560851 433.781447653690 88.448607767911
112.936739233233 88.448607767911 544.165251305683
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000
1 1 0 0 -0.380436 -0.189860 -0.189860 -0.000716
1 0 1 0 0.470501 0.234811 0.234811 0.000878
1 0 0 1 -0.260945 -0.130230 -0.130230 -0.000485
2 2 0 0 -24.145197 -105.412613 -105.412613 186.680029
2 1 1 0 -1.229397 -48.575130 -48.575130 95.920863
2 1 0 1 0.681927 26.946996 26.946996 -53.212066
2 0 2 0 -23.209607 -54.001014 -54.001014 84.792421
2 0 1 1 -0.105552 21.871210 21.871210 -43.847973
2 0 0 2 -23.341520 -26.705542 -26.705542 30.069564
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
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: 123
number of shells: 53
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
Cl 1.00 88 12.0 590
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 315
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=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 0.000005 -0.000006 0.000003
2 Cl -2.041253 -1.698097 0.941958 0.000002 0.000007 -0.000004
3 Cl 2.511223 1.116864 -0.619601 -0.000008 0.000001 -0.000001
4 H -1.496119 1.028048 -2.508466 0.000001 0.000000 0.000003
5 H -1.495966 2.672391 0.456163 0.000001 -0.000002 -0.000002
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 3.64 |
----------------------------------------
| WALL | 0.01 | 4.19 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -959.39399926 -4.2D-09 0.00001 0.00000 0.00002 0.00005 30.2
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.77047 -0.00001
2 Stretch 1 3 1.77047 -0.00001
3 Stretch 1 4 1.08346 -0.00000
4 Stretch 1 5 1.08346 -0.00000
5 Bend 2 1 3 112.86775 0.00000
6 Bend 2 1 4 108.06612 -0.00000
7 Bend 2 1 5 108.06625 -0.00000
8 Bend 3 1 4 108.06620 -0.00000
9 Bend 3 1 5 108.06620 -0.00000
10 Bend 4 1 5 111.76527 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -959.39399926 -4.2D-09 0.00001 0.00000 0.00002 0.00005 30.2
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.77047 -0.00001
2 Stretch 1 3 1.77047 -0.00001
3 Stretch 1 4 1.08346 -0.00000
4 Stretch 1 5 1.08346 -0.00000
5 Bend 2 1 3 112.86775 0.00000
6 Bend 2 1 4 108.06612 -0.00000
7 Bend 2 1 5 108.06625 -0.00000
8 Bend 3 1 4 108.06620 -0.00000
9 Bend 3 1 5 108.06620 -0.00000
10 Bend 4 1 5 111.76527 -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 -0.44081504 0.54517518 -0.30235961
2 Cl 17.0000 -1.08018465 -0.89859408 0.49846301
3 Cl 17.0000 1.32888197 0.59101909 -0.32787869
4 H 1.0000 -0.79171207 0.54401980 -1.32742331
5 H 1.0000 -0.79163092 1.41416872 0.24139095
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 134.3084820234
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0007158616 0.0008782481 -0.0004848551
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 1.77047 -0.00002
2 Stretch 1 3 1.77047 -0.00002
3 Stretch 1 4 1.08346 -0.00002
4 Stretch 1 5 1.08346 -0.00002
5 Bend 2 1 3 112.86775 0.00047
6 Bend 2 1 4 108.06612 -0.00048
7 Bend 2 1 5 108.06625 -0.00048
8 Bend 3 1 4 108.06620 -0.00048
9 Bend 3 1 5 108.06620 -0.00050
10 Bend 4 1 5 111.76527 0.00153
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 C | 3.34571 | 1.77047
3 Cl | 1 C | 3.34571 | 1.77047
4 H | 1 C | 2.04744 | 1.08346
5 H | 1 C | 2.04744 | 1.08346
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 Cl | 1 C | 3 Cl | 112.87
2 Cl | 1 C | 4 H | 108.07
2 Cl | 1 C | 5 H | 108.07
3 Cl | 1 C | 4 H | 108.07
3 Cl | 1 C | 5 H | 108.07
4 H | 1 C | 5 H | 111.77
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Task times cpu: 27.8s wall: 30.1s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
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 : 42
Alpha electrons : 21
Beta electrons : 21
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: 123
number of shells: 53
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
Cl 1.00 88 12.0 590
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 315
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=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 30.2
Time prior to 1st pass: 30.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254748
Stack Space remaining (MW): 62.26 62258396
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -959.3939992579 -1.09D+03 2.98D-08 3.66D-12 31.4
d= 0,ls=0.0,diis 2 -959.3939992590 -1.10D-09 1.33D-08 3.25D-12 32.8
Total DFT energy = -959.393999258989
One electron energy = -1590.262591342683
Coulomb energy = 558.844484532345
Exchange-Corr. energy = -62.284374472054
Nuclear repulsion energy = 134.308482023403
Numeric. integr. density = 41.999997952782
Total iterative time = 2.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017426D+02
MO Center= 1.0D-01, -1.7D-01, 9.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.467059 2 Cl s 68 -0.457557 3 Cl s
30 0.294165 2 Cl s 67 -0.288180 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.017426D+02
MO Center= 1.5D-01, -1.4D-01, 7.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.467060 3 Cl s 31 0.457558 2 Cl s
67 0.294165 3 Cl s 30 0.288180 2 Cl s
Vector 3 Occ=2.000000D+00 E=-1.035246D+01
MO Center= -4.4D-01, 5.5D-01, -3.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565192 1 C s 2 0.455689 1 C s
10 0.051835 1 C s
Vector 4 Occ=2.000000D+00 E=-9.551912D+00
MO Center= 1.2D-01, -1.6D-01, 8.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.431857 2 Cl s 70 -0.430760 3 Cl s
32 0.356344 2 Cl s 69 -0.355438 3 Cl s
31 -0.232286 2 Cl s 68 0.231695 3 Cl s
30 -0.086232 2 Cl s 67 0.086013 3 Cl s
Vector 5 Occ=2.000000D+00 E=-9.551910D+00
MO Center= 1.3D-01, -1.5D-01, 8.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.430721 2 Cl s 70 0.431818 3 Cl s
32 0.355446 2 Cl s 69 0.356351 3 Cl s
31 -0.231697 2 Cl s 68 -0.232287 3 Cl s
30 -0.086013 2 Cl s 67 -0.086232 3 Cl s
Vector 6 Occ=2.000000D+00 E=-7.288994D+00
MO Center= 1.1D-01, -1.6D-01, 9.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.863983 3 Cl px 37 0.709951 2 Cl py
38 -0.393792 2 Cl pz 36 0.328589 2 Cl px
76 0.231988 3 Cl px 40 0.190628 2 Cl py
41 -0.105737 2 Cl pz 39 0.088229 2 Cl px
79 0.038143 3 Cl px 74 0.033812 3 Cl py
Vector 7 Occ=2.000000D+00 E=-7.288993D+00
MO Center= 1.4D-01, -1.4D-01, 8.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.874937 3 Cl px 37 -0.701030 2 Cl py
38 0.388844 2 Cl pz 36 -0.324500 2 Cl px
76 0.234924 3 Cl px 40 -0.188229 2 Cl py
41 0.104406 2 Cl pz 39 -0.087130 2 Cl px
79 0.038669 3 Cl px 74 0.034273 3 Cl py
Vector 8 Occ=2.000000D+00 E=-7.279102D+00
MO Center= 5.0D-02, -2.0D-01, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.831665 2 Cl px 74 0.736998 3 Cl py
75 -0.408776 3 Cl pz 37 -0.294376 2 Cl py
39 0.223248 2 Cl px 77 0.197836 3 Cl py
38 0.163232 2 Cl pz 78 -0.109730 3 Cl pz
40 -0.079020 2 Cl py 41 0.043817 2 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.279102D+00
MO Center= 2.0D-01, -1.1D-01, 6.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.781972 2 Cl px 74 -0.783803 3 Cl py
75 0.434737 3 Cl pz 37 -0.276826 2 Cl py
39 0.209904 2 Cl px 77 -0.210396 3 Cl py
38 0.153501 2 Cl pz 78 0.116697 3 Cl pz
40 -0.074310 2 Cl py 41 0.041205 2 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.278667D+00
MO Center= 1.0D-01, -1.7D-01, 9.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.768417 2 Cl pz 75 -0.754596 3 Cl pz
37 0.426203 2 Cl py 74 -0.418539 3 Cl py
41 0.206265 2 Cl pz 78 -0.202555 3 Cl pz
40 0.114405 2 Cl py 77 -0.112348 3 Cl py
44 0.033104 2 Cl pz 81 -0.032508 3 Cl pz
Vector 11 Occ=2.000000D+00 E=-7.278666D+00
MO Center= 1.5D-01, -1.4D-01, 7.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.768415 3 Cl pz 38 0.754595 2 Cl pz
74 0.426204 3 Cl py 37 0.418537 2 Cl py
78 0.206264 3 Cl pz 41 0.202555 2 Cl pz
77 0.114405 3 Cl py 40 0.112347 2 Cl py
81 0.033106 3 Cl pz 44 0.032510 2 Cl pz
Vector 12 Occ=2.000000D+00 E=-9.358333D-01
MO Center= -9.4D-02, 1.2D-01, -6.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.395431 2 Cl s 71 0.395430 3 Cl s
6 0.302494 1 C s 33 -0.220939 2 Cl s
70 -0.220938 3 Cl s 35 0.141605 2 Cl s
72 0.141604 3 Cl s 32 -0.119973 2 Cl s
69 -0.119973 3 Cl s 2 -0.104835 1 C s
Vector 13 Occ=2.000000D+00 E=-8.555703D-01
MO Center= 4.6D-02, -5.7D-02, 3.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.511311 2 Cl s 71 -0.511311 3 Cl s
33 -0.282293 2 Cl s 70 0.282293 3 Cl s
35 0.188377 2 Cl s 72 -0.188376 3 Cl s
32 -0.152865 2 Cl s 69 0.152865 3 Cl s
7 -0.081423 1 C px 31 0.075063 2 Cl s
Vector 14 Occ=2.000000D+00 E=-6.900758D-01
MO Center= -2.9D-01, 3.6D-01, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.409555 1 C s 34 -0.317846 2 Cl s
71 -0.317846 3 Cl s 33 0.176171 2 Cl s
70 0.176171 3 Cl s 35 -0.162720 2 Cl s
72 -0.162721 3 Cl s 2 -0.129463 1 C s
105 0.113583 4 H s 115 0.113583 5 H s
Vector 15 Occ=2.000000D+00 E=-5.175380D-01
MO Center= -4.7D-01, 5.8D-01, -3.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.253550 1 C pz 105 -0.189905 4 H s
115 0.189905 5 H s 5 0.174411 1 C pz
13 0.143722 1 C pz 8 0.140633 1 C py
104 -0.126254 4 H s 114 0.126255 5 H s
47 0.125390 2 Cl pz 84 0.125390 3 Cl pz
Vector 16 Occ=2.000000D+00 E=-4.828309D-01
MO Center= -1.8D-01, 2.2D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.226610 3 Cl px 45 0.217549 2 Cl px
8 -0.186676 1 C py 7 0.150941 1 C px
73 0.144244 3 Cl px 46 0.142923 2 Cl py
36 -0.136555 2 Cl px 83 -0.131717 3 Cl py
35 -0.119640 2 Cl s 72 -0.119639 3 Cl s
Vector 17 Occ=2.000000D+00 E=-4.674529D-01
MO Center= 1.1D-02, -1.3D-02, 7.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.317359 3 Cl px 46 0.282147 2 Cl py
7 -0.208475 1 C px 73 -0.201626 3 Cl px
37 -0.178359 2 Cl py 47 -0.156495 2 Cl pz
35 -0.147035 2 Cl s 72 0.147036 3 Cl s
79 0.145566 3 Cl px 8 -0.128907 1 C py
Vector 18 Occ=2.000000D+00 E=-3.481659D-01
MO Center= 8.1D-02, -1.0D-01, 5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -0.316638 3 Cl py 45 0.289744 2 Cl px
46 -0.233247 2 Cl py 86 -0.196551 3 Cl py
74 0.191277 3 Cl py 48 0.183950 2 Cl px
84 0.175616 3 Cl pz 36 -0.174555 2 Cl px
14 0.165109 1 C s 82 0.154880 3 Cl px
Vector 19 Occ=2.000000D+00 E=-3.459647D-01
MO Center= 1.1D-01, -1.3D-01, 7.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.360941 2 Cl pz 84 -0.360941 3 Cl pz
50 0.224008 2 Cl pz 87 -0.224008 3 Cl pz
38 -0.217794 2 Cl pz 75 0.217794 3 Cl pz
46 0.200196 2 Cl py 83 -0.200197 3 Cl py
44 0.161272 2 Cl pz 81 -0.161272 3 Cl pz
Vector 20 Occ=2.000000D+00 E=-3.278136D-01
MO Center= 8.9D-02, -1.1D-01, 6.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.425286 2 Cl px 83 0.365953 3 Cl py
48 0.270424 2 Cl px 36 -0.253650 2 Cl px
86 0.236000 3 Cl py 74 -0.217387 3 Cl py
84 -0.202981 3 Cl pz 42 0.187818 2 Cl px
80 0.160808 3 Cl py 87 -0.130900 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.217703D-01
MO Center= -2.2D-03, 2.7D-03, -1.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.335823 2 Cl pz 84 0.335822 3 Cl pz
50 0.216779 2 Cl pz 87 0.216779 3 Cl pz
38 -0.200032 2 Cl pz 75 -0.200032 3 Cl pz
46 0.186264 2 Cl py 83 0.186265 3 Cl py
44 0.148550 2 Cl pz 81 0.148550 3 Cl pz
Vector 22 Occ=0.000000D+00 E=-1.860096D-02
MO Center= -4.6D-01, 5.7D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.333111 1 C s 51 -1.570721 2 Cl s
88 -1.570648 3 Cl s 10 0.986104 1 C s
107 -0.851140 4 H s 117 -0.851104 5 H s
89 0.588142 3 Cl px 16 -0.466895 1 C py
53 -0.448597 2 Cl py 15 0.377476 1 C px
Vector 23 Occ=0.000000D+00 E= 6.051260D-03
MO Center= -4.1D-01, 5.1D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.598474 4 H s 117 1.598494 5 H s
14 -1.422145 1 C s 16 -0.770462 1 C py
15 0.622987 1 C px 51 -0.541246 2 Cl s
88 -0.541278 3 Cl s 89 0.432160 3 Cl px
17 0.427297 1 C pz 106 0.333553 4 H s
Vector 24 Occ=0.000000D+00 E= 1.733903D-02
MO Center= -3.3D-02, 4.1D-02, -2.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.205628 2 Cl s 88 -2.205362 3 Cl s
15 1.660123 1 C px 89 1.056252 3 Cl px
16 1.026562 1 C py 53 0.903565 2 Cl py
17 -0.569475 1 C pz 54 -0.501176 2 Cl pz
11 0.331688 1 C px 52 0.246540 2 Cl px
Vector 25 Occ=0.000000D+00 E= 2.860171D-02
MO Center= -1.0D+00, 1.2D+00, -6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.649116 4 H s 117 -3.649056 5 H s
17 1.844653 1 C pz 16 1.023199 1 C py
106 0.354741 4 H s 116 -0.354688 5 H s
54 -0.347905 2 Cl pz 91 -0.347882 3 Cl pz
53 -0.192919 2 Cl py 90 -0.192960 3 Cl py
Vector 26 Occ=0.000000D+00 E= 5.566020D-02
MO Center= -6.4D-02, 7.9D-02, -4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.616385 1 C s 51 -3.365849 2 Cl s
88 -3.365741 3 Cl s 10 -1.607526 1 C s
16 -1.499307 1 C py 89 1.431432 3 Cl px
15 1.212225 1 C px 53 -1.187091 2 Cl py
107 -1.024103 4 H s 117 -1.024059 5 H s
Vector 27 Occ=0.000000D+00 E= 6.868410D-02
MO Center= -5.9D-01, 7.3D-01, -4.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.309326 2 Cl s 88 -1.309165 3 Cl s
15 1.213067 1 C px 16 0.750112 1 C py
52 0.723069 2 Cl px 89 0.678391 3 Cl px
11 -0.606514 1 C px 85 -0.554074 3 Cl px
90 0.460894 3 Cl py 35 -0.450136 2 Cl s
Vector 28 Occ=0.000000D+00 E= 8.033181D-02
MO Center= 5.8D-03, -7.2D-03, 4.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.042997 1 C s 51 -3.804337 2 Cl s
88 -3.804281 3 Cl s 16 -2.424091 1 C py
15 1.959998 1 C px 17 1.344364 1 C pz
52 -0.669042 2 Cl px 90 0.594614 3 Cl py
107 0.542792 4 H s 117 0.542868 5 H s
Vector 29 Occ=0.000000D+00 E= 9.310976D-02
MO Center= 7.4D-02, -9.2D-02, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -1.134983 3 Cl px 15 1.084699 1 C px
53 -0.902263 2 Cl py 16 0.670713 1 C py
85 0.652563 3 Cl px 51 0.646227 2 Cl s
88 -0.645987 3 Cl s 49 0.583795 2 Cl py
54 0.500467 2 Cl pz 52 -0.486372 2 Cl px
Vector 30 Occ=0.000000D+00 E= 9.851519D-02
MO Center= 2.0D-01, -2.4D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.785103 4 H s 117 -1.785138 5 H s
54 1.160760 2 Cl pz 91 1.160761 3 Cl pz
53 0.643816 2 Cl py 90 0.643824 3 Cl py
50 -0.486988 2 Cl pz 87 -0.486988 3 Cl pz
106 0.328026 4 H s 116 -0.328032 5 H s
Vector 31 Occ=0.000000D+00 E= 1.017070D-01
MO Center= 1.2D-01, -1.5D-01, 8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.212076 2 Cl pz 91 -1.212073 3 Cl pz
53 0.672282 2 Cl py 90 -0.672277 3 Cl py
50 -0.447255 2 Cl pz 87 0.447253 3 Cl pz
49 -0.248071 2 Cl py 86 0.248069 3 Cl py
44 -0.062880 2 Cl pz 81 0.062880 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.040589D-01
MO Center= -1.4D-01, 1.7D-01, -9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.037727 1 C s 10 -1.432344 1 C s
107 -1.382357 4 H s 117 -1.382310 5 H s
52 -1.270808 2 Cl px 90 1.021375 3 Cl py
48 0.628906 2 Cl px 91 -0.566533 3 Cl pz
89 0.508904 3 Cl px 86 -0.460789 3 Cl py
Vector 33 Occ=0.000000D+00 E= 1.282584D-01
MO Center= -1.2D+00, 1.5D+00, -8.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.627223 1 C s 107 -4.403888 4 H s
117 -4.403481 5 H s 51 -3.177206 2 Cl s
88 -3.176618 3 Cl s 10 -1.725989 1 C s
89 1.039162 3 Cl px 53 -0.930786 2 Cl py
16 0.761544 1 C py 35 -0.751222 2 Cl s
Vector 34 Occ=0.000000D+00 E= 1.362435D-01
MO Center= 4.4D-01, -5.4D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.678024 1 C px 52 -1.957897 2 Cl px
90 -1.892844 3 Cl py 16 1.656315 1 C py
51 1.318631 2 Cl s 88 -1.317267 3 Cl s
91 1.049858 3 Cl pz 17 -0.918818 1 C pz
53 0.835609 2 Cl py 54 -0.463371 2 Cl pz
Vector 35 Occ=0.000000D+00 E= 1.473517D-01
MO Center= -3.6D-01, 4.5D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.911922 4 H s 117 -6.911211 5 H s
17 6.805292 1 C pz 16 3.777342 1 C py
54 -1.310392 2 Cl pz 91 -1.309043 3 Cl pz
106 1.026258 4 H s 116 -1.025412 5 H s
53 -0.723943 2 Cl py 90 -0.726377 3 Cl py
Vector 36 Occ=0.000000D+00 E= 1.497861D-01
MO Center= 2.3D-01, -2.9D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.104136 1 C s 51 -11.662481 2 Cl s
88 -11.661291 3 Cl s 89 4.252283 3 Cl px
53 -3.387720 2 Cl py 16 -3.203842 1 C py
15 2.592167 1 C px 35 2.299931 2 Cl s
72 2.299562 3 Cl s 54 1.878054 2 Cl pz
Vector 37 Occ=0.000000D+00 E= 1.573964D-01
MO Center= -6.5D-01, 8.1D-01, -4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.567129 4 H s 116 -2.567127 5 H s
13 1.530990 1 C pz 17 1.482780 1 C pz
107 -1.129149 4 H s 117 1.129082 5 H s
12 0.849169 1 C py 16 0.822256 1 C py
54 -0.610863 2 Cl pz 91 -0.610952 3 Cl pz
Vector 38 Occ=0.000000D+00 E= 1.813918D-01
MO Center= -3.5D-01, 4.3D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.124821 2 Cl s 88 -12.124929 3 Cl s
15 6.500785 1 C px 89 4.083099 3 Cl px
16 4.019596 1 C py 53 3.571263 2 Cl py
35 -3.012371 2 Cl s 72 3.012653 3 Cl s
17 -2.229821 1 C pz 54 -1.980843 2 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.510890D-01
MO Center= -6.2D-01, 7.7D-01, -4.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.069770 1 C s 51 -12.923223 2 Cl s
88 -12.924207 3 Cl s 106 -5.196964 4 H s
116 -5.196940 5 H s 10 4.420864 1 C s
107 -3.800086 4 H s 117 -3.800260 5 H s
89 3.169568 3 Cl px 16 -2.610421 1 C py
Vector 40 Occ=0.000000D+00 E= 3.485574D-01
MO Center= 9.1D-02, -1.1D-01, 6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.880081 1 C s 51 -6.525337 2 Cl s
88 -6.525492 3 Cl s 89 2.385318 3 Cl px
106 -2.182193 4 H s 116 -2.182114 5 H s
53 -1.964091 2 Cl py 35 1.610338 2 Cl s
72 1.610338 3 Cl s 10 1.317894 1 C s
Vector 41 Occ=0.000000D+00 E= 3.554950D-01
MO Center= -9.5D-02, 1.2D-01, -6.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.627907 3 Cl dxz 65 0.412922 2 Cl dyz
99 0.348242 3 Cl dxy 64 0.330801 2 Cl dyy
66 -0.330784 2 Cl dzz 26 -0.297408 1 C dxz
111 0.178999 4 H px 121 -0.178997 5 H px
94 0.166936 3 Cl dxz 25 -0.164961 1 C dxy
Vector 42 Occ=0.000000D+00 E= 3.820239D-01
MO Center= 6.7D-03, -8.3D-03, 4.6D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.926927 2 Cl s 72 -1.926977 3 Cl s
89 -1.499162 3 Cl px 85 1.408075 3 Cl px
51 -1.333081 2 Cl s 88 1.332920 3 Cl s
52 -1.171599 2 Cl px 49 1.068556 2 Cl py
53 -1.028301 2 Cl py 48 0.767945 2 Cl px
Vector 43 Occ=0.000000D+00 E= 3.952909D-01
MO Center= -1.7D-01, 2.1D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.204038 1 C pz 106 2.650944 4 H s
116 -2.650986 5 H s 16 2.331704 1 C py
107 2.228554 4 H s 117 -2.228645 5 H s
54 -1.259234 2 Cl pz 91 -1.259268 3 Cl pz
105 -0.844116 4 H s 115 0.844088 5 H s
Vector 44 Occ=0.000000D+00 E= 4.082832D-01
MO Center= -2.9D-01, 3.5D-01, -2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.499658 1 C s 14 5.327138 1 C s
6 -3.094992 1 C s 106 -2.192636 4 H s
116 -2.192718 5 H s 35 -1.792524 2 Cl s
72 -1.792719 3 Cl s 29 -1.697222 1 C dzz
27 -1.683695 1 C dyy 24 -1.580260 1 C dxx
Vector 45 Occ=0.000000D+00 E= 4.243275D-01
MO Center= 2.0D-01, -2.4D-01, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.105268 1 C s 14 -4.164697 1 C s
85 2.113761 3 Cl px 6 -1.776095 1 C s
49 -1.762972 2 Cl py 35 -1.370984 2 Cl s
72 -1.371128 3 Cl s 89 -1.218530 3 Cl px
53 1.047050 2 Cl py 29 -0.999345 1 C dzz
Vector 46 Occ=0.000000D+00 E= 4.298694D-01
MO Center= 7.3D-02, -9.0D-02, 5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.877147 1 C px 85 1.681120 3 Cl px
49 1.323913 2 Cl py 12 1.160735 1 C py
35 0.799043 2 Cl s 72 -0.798971 3 Cl s
48 0.761552 2 Cl px 50 -0.734353 2 Cl pz
13 -0.643897 1 C pz 102 -0.555816 3 Cl dyz
Vector 47 Occ=0.000000D+00 E= 4.478458D-01
MO Center= 2.3D-02, -2.8D-02, 1.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.095566 1 C pz 107 1.931088 4 H s
117 -1.931101 5 H s 16 1.162318 1 C py
63 -0.809334 2 Cl dxz 106 0.773589 4 H s
116 -0.773576 5 H s 102 0.519383 3 Cl dyz
62 -0.448876 2 Cl dxy 101 0.416084 3 Cl dyy
Vector 48 Occ=0.000000D+00 E= 4.566896D-01
MO Center= 6.3D-02, -7.7D-02, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.059820 2 Cl pz 87 -1.059823 3 Cl pz
54 -0.814705 2 Cl pz 91 0.814705 3 Cl pz
63 -0.649784 2 Cl dxz 49 0.587841 2 Cl py
86 -0.587838 3 Cl py 53 -0.451879 2 Cl py
90 0.451882 3 Cl py 47 -0.444739 2 Cl pz
Vector 49 Occ=0.000000D+00 E= 4.590203D-01
MO Center= 4.2D-01, -5.2D-01, 2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.775019 1 C s 51 -4.203853 2 Cl s
88 -4.202593 3 Cl s 10 3.332932 1 C s
35 2.329035 2 Cl s 72 2.328066 3 Cl s
89 1.369345 3 Cl px 52 -1.287465 2 Cl px
48 1.255927 2 Cl px 6 -1.225463 1 C s
Vector 50 Occ=0.000000D+00 E= 4.593756D-01
MO Center= 2.5D-01, -3.1D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.343197 3 Cl py 90 -1.220333 3 Cl py
88 -1.180270 3 Cl s 48 1.173232 2 Cl px
51 1.175898 2 Cl s 15 1.129025 1 C px
49 -1.131348 2 Cl py 52 -1.058505 2 Cl px
53 1.045216 2 Cl py 85 -0.828529 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.623883D-01
MO Center= 6.3D-02, -7.8D-02, 4.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.468621 4 H s 116 -1.468704 5 H s
50 -1.455460 2 Cl pz 87 -1.455437 3 Cl pz
13 1.429545 1 C pz 107 1.105308 4 H s
117 -1.105364 5 H s 17 1.013006 1 C pz
49 -0.807289 2 Cl py 86 -0.807330 3 Cl py
Vector 52 Occ=0.000000D+00 E= 4.999438D-01
MO Center= -1.7D-01, 2.1D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.410838 1 C s 51 -4.387325 2 Cl s
88 -4.386833 3 Cl s 10 3.737358 1 C s
35 2.642667 2 Cl s 72 2.642279 3 Cl s
6 -1.578539 1 C s 89 1.220657 3 Cl px
34 -1.143587 2 Cl s 53 -1.140643 2 Cl py
Vector 53 Occ=0.000000D+00 E= 5.063446D-01
MO Center= 1.4D-01, -1.7D-01, 9.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.010792 2 Cl pz 87 -1.010786 3 Cl pz
63 0.688165 2 Cl dxz 54 -0.640837 2 Cl pz
91 0.640846 3 Cl pz 49 0.560625 2 Cl py
86 -0.560636 3 Cl py 47 -0.460344 2 Cl pz
84 0.460345 3 Cl pz 102 0.401069 3 Cl dyz
Vector 54 Occ=0.000000D+00 E= 5.073206D-01
MO Center= 2.5D-02, -3.1D-02, 1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.842395 2 Cl s 88 -4.842873 3 Cl s
35 -2.682779 2 Cl s 72 2.683297 3 Cl s
15 1.677494 1 C px 11 1.500017 1 C px
89 1.272984 3 Cl px 34 1.122273 2 Cl s
71 -1.122473 3 Cl s 53 1.055992 2 Cl py
Vector 55 Occ=0.000000D+00 E= 5.330426D-01
MO Center= -9.5D-01, 1.2D+00, -6.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.869585 1 C s 6 -3.990077 1 C s
24 -2.374088 1 C dxx 106 -2.202182 4 H s
116 -2.202212 5 H s 27 -2.120609 1 C dyy
29 -1.923599 1 C dzz 107 1.929831 4 H s
117 1.929813 5 H s 51 -1.651448 2 Cl s
Vector 56 Occ=0.000000D+00 E= 5.508002D-01
MO Center= -4.9D-01, 6.0D-01, -3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.323110 1 C s 10 10.365909 1 C s
35 -6.507141 2 Cl s 72 -6.507563 3 Cl s
106 -4.647760 4 H s 116 -4.647882 5 H s
51 -3.197725 2 Cl s 88 -3.197659 3 Cl s
6 -2.677394 1 C s 34 2.312556 2 Cl s
Vector 57 Occ=0.000000D+00 E= 5.549761D-01
MO Center= -6.8D-01, 8.4D-01, -4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.139598 1 C pz 106 3.076231 4 H s
116 -3.076065 5 H s 107 -2.288995 4 H s
117 2.289053 5 H s 12 1.741379 1 C py
105 0.938642 4 H s 115 -0.938655 5 H s
26 -0.803071 1 C dxz 28 0.687640 1 C dyz
Vector 58 Occ=0.000000D+00 E= 6.123046D-01
MO Center= -1.7D-02, 2.1D-02, -1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.813986 2 Cl s 72 -7.813883 3 Cl s
51 -5.774196 2 Cl s 88 5.774837 3 Cl s
34 -2.835963 2 Cl s 71 2.835931 3 Cl s
15 -2.699669 1 C px 89 -1.889250 3 Cl px
98 1.716944 3 Cl dxx 64 -1.694773 2 Cl dyy
Vector 59 Occ=0.000000D+00 E= 6.801652D-01
MO Center= -1.2D-01, 1.5D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.068885 3 Cl s 35 4.048226 2 Cl s
88 3.166757 3 Cl s 51 -3.136695 2 Cl s
15 -2.086622 1 C px 11 1.893508 1 C px
34 -1.317948 2 Cl s 71 1.324143 3 Cl s
16 -1.285077 1 C py 12 1.166106 1 C py
Vector 60 Occ=0.000000D+00 E= 6.803318D-01
MO Center= -1.4D-01, 1.7D-01, -9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.907294 1 C s 10 -7.768277 1 C s
51 -7.088086 2 Cl s 88 -7.074791 3 Cl s
35 4.905540 2 Cl s 72 4.888399 3 Cl s
6 3.511682 1 C s 106 -2.226308 4 H s
116 -2.226326 5 H s 29 2.067554 1 C dzz
Vector 61 Occ=0.000000D+00 E= 7.408557D-01
MO Center= -2.6D-01, 3.3D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.909662 1 C pz 17 -1.677423 1 C pz
107 -1.288505 4 H s 117 1.288531 5 H s
105 1.143335 4 H s 115 -1.143344 5 H s
12 1.059203 1 C py 16 -0.930379 1 C py
100 0.821121 3 Cl dxz 50 -0.689376 2 Cl pz
Vector 62 Occ=0.000000D+00 E= 7.588858D-01
MO Center= -4.6D-01, 5.7D-01, -3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.566364 3 Cl dxz 111 -0.542866 4 H px
121 0.542867 5 H px 50 0.535963 2 Cl pz
87 -0.535959 3 Cl pz 65 0.355978 2 Cl dyz
112 -0.335676 4 H py 122 0.335674 5 H py
99 0.314124 3 Cl dxy 49 0.297274 2 Cl py
Vector 63 Occ=0.000000D+00 E= 8.314820D-01
MO Center= 2.3D-02, -2.8D-02, 1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.131887 2 Cl s 72 -6.132355 3 Cl s
34 -2.468150 2 Cl s 51 -2.460112 2 Cl s
71 2.468315 3 Cl s 88 2.460375 3 Cl s
103 1.663824 3 Cl dzz 85 1.597506 3 Cl px
66 -1.532528 2 Cl dzz 101 1.531867 3 Cl dyy
Vector 64 Occ=0.000000D+00 E= 8.573314D-01
MO Center= -2.4D-03, 2.9D-03, -1.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.808982 1 C s 10 -9.102122 1 C s
35 7.843049 2 Cl s 72 7.842634 3 Cl s
51 -4.452174 2 Cl s 88 -4.451995 3 Cl s
34 -2.768033 2 Cl s 71 -2.767853 3 Cl s
85 -2.040636 3 Cl px 89 1.936425 3 Cl px
Vector 65 Occ=0.000000D+00 E= 1.017434D+00
MO Center= -4.9D-01, 6.1D-01, -3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.136892 1 C pz 12 1.739214 1 C py
105 1.220408 4 H s 115 -1.220022 5 H s
106 0.969360 4 H s 116 -0.969195 5 H s
112 -0.833987 4 H py 123 -0.744670 5 H pz
100 0.738958 3 Cl dxz 50 -0.638221 2 Cl pz
Vector 66 Occ=0.000000D+00 E= 1.018167D+00
MO Center= -2.5D-01, 3.1D-01, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.399057 1 C py 35 2.124767 2 Cl s
72 2.124771 3 Cl s 11 -1.939511 1 C px
14 1.814681 1 C s 10 -1.710748 1 C s
13 -1.329643 1 C pz 51 -1.295460 2 Cl s
88 -1.295464 3 Cl s 6 0.968266 1 C s
Vector 67 Occ=0.000000D+00 E= 1.077681D+00
MO Center= -4.3D-01, 5.3D-01, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.481033 4 H s 115 -2.481030 5 H s
13 1.990005 1 C pz 26 -1.726301 1 C dxz
17 -1.712935 1 C pz 28 1.478176 1 C dyz
27 1.184139 1 C dyy 29 -1.184053 1 C dzz
107 -1.141466 4 H s 117 1.141484 5 H s
Vector 68 Occ=0.000000D+00 E= 1.125430D+00
MO Center= -6.9D-01, 8.5D-01, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.406875 1 C px 111 -1.039774 4 H px
121 -1.039771 5 H px 24 -0.983587 1 C dxx
12 0.869909 1 C py 28 -0.834423 1 C dyz
27 0.752166 1 C dyy 51 -0.665626 2 Cl s
88 0.665640 3 Cl s 112 -0.642928 4 H py
Vector 69 Occ=0.000000D+00 E= 1.150186D+00
MO Center= -3.5D-01, 4.3D-01, -2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.521775 1 C s 35 -4.671495 2 Cl s
72 -4.671536 3 Cl s 14 4.067102 1 C s
29 -3.264991 1 C dzz 6 -3.183067 1 C s
28 -2.206536 1 C dyz 12 -2.075819 1 C py
105 1.922995 4 H s 115 1.923001 5 H s
Vector 70 Occ=0.000000D+00 E= 1.247383D+00
MO Center= -4.1D-01, 5.1D-01, -2.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.641426 2 Cl s 72 -4.641333 3 Cl s
11 4.342933 1 C px 12 2.685413 1 C py
85 1.642264 3 Cl px 24 1.623214 1 C dxx
13 -1.489688 1 C pz 49 1.456719 2 Cl py
28 1.377085 1 C dyz 51 -1.311922 2 Cl s
Vector 71 Occ=0.000000D+00 E= 1.264155D+00
MO Center= -4.5D-01, 5.5D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.531657 1 C dxz 25 1.404306 1 C dxy
28 1.083759 1 C dyz 111 0.911487 4 H px
121 -0.911475 5 H px 27 0.868292 1 C dyy
29 -0.868409 1 C dzz 100 0.827801 3 Cl dxz
112 0.563601 4 H py 122 -0.563600 5 H py
Vector 72 Occ=0.000000D+00 E= 1.303527D+00
MO Center= -5.2D-01, 6.5D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.271011 1 C dyz 25 2.059273 1 C dxy
10 1.555273 1 C s 112 1.324581 4 H py
26 -1.141984 1 C dxz 123 -1.131307 5 H pz
35 -1.076202 2 Cl s 72 -1.076192 3 Cl s
12 -1.024406 1 C py 11 0.828298 1 C px
Vector 73 Occ=0.000000D+00 E= 1.406829D+00
MO Center= -6.7D-01, 8.3D-01, -4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.584608 4 H s 115 -3.584663 5 H s
13 3.439871 1 C pz 106 2.370339 4 H s
116 -2.370365 5 H s 113 2.145530 4 H pz
9 1.988331 1 C pz 12 1.907955 1 C py
122 1.845042 5 H py 26 -1.813780 1 C dxz
Vector 74 Occ=0.000000D+00 E= 1.442288D+00
MO Center= -3.2D-01, 4.0D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.518310 1 C s 14 -8.035669 1 C s
6 -6.973885 1 C s 29 -5.554513 1 C dzz
27 -4.930148 1 C dyy 24 -4.388566 1 C dxx
105 3.476676 4 H s 115 3.476618 5 H s
113 2.103766 4 H pz 51 1.809971 2 Cl s
Vector 75 Occ=0.000000D+00 E= 1.501790D+00
MO Center= -7.8D-01, 9.6D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.887010 1 C s 14 6.205059 1 C s
106 -3.128670 4 H s 116 -3.128658 5 H s
51 -2.836528 2 Cl s 88 -2.836526 3 Cl s
24 -2.695333 1 C dxx 27 -2.010529 1 C dyy
12 1.689353 1 C py 105 -1.666519 4 H s
Vector 76 Occ=0.000000D+00 E= 1.754107D+00
MO Center= 1.4D-01, -1.7D-01, 9.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.207761 2 Cl s 72 -11.208253 3 Cl s
51 -4.534270 2 Cl s 88 4.534542 3 Cl s
64 -3.578365 2 Cl dyy 66 -3.567678 2 Cl dzz
98 3.571074 3 Cl dxx 103 3.554742 3 Cl dzz
101 3.535953 3 Cl dyy 61 -3.515233 2 Cl dxx
Vector 77 Occ=0.000000D+00 E= 1.797878D+00
MO Center= 1.2D-01, -1.4D-01, 7.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.497697 2 Cl s 72 11.497131 3 Cl s
10 -7.481827 1 C s 14 7.481025 1 C s
51 -4.383081 2 Cl s 88 -4.382858 3 Cl s
6 3.890780 1 C s 98 -3.707059 3 Cl dxx
64 -3.621446 2 Cl dyy 61 -3.510387 2 Cl dxx
Vector 78 Occ=0.000000D+00 E= 2.264758D+00
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.432283 2 Cl px 42 1.311767 2 Cl px
83 -1.286191 3 Cl py 80 1.196184 3 Cl py
48 0.894546 2 Cl px 86 0.843561 3 Cl py
84 0.713396 3 Cl pz 81 -0.663470 3 Cl pz
51 0.588770 2 Cl s 88 -0.588776 3 Cl s
Vector 79 Occ=0.000000D+00 E= 2.276220D+00
MO Center= 5.3D-02, -6.6D-02, 3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -1.226094 2 Cl pz 84 -1.226094 3 Cl pz
44 1.134894 2 Cl pz 81 1.134894 3 Cl pz
107 -0.952567 4 H s 117 0.952565 5 H s
17 -0.704955 1 C pz 46 -0.680055 2 Cl py
50 0.680462 2 Cl pz 83 -0.680053 3 Cl py
Vector 80 Occ=0.000000D+00 E= 2.321079D+00
MO Center= 1.2D-01, -1.5D-01, 8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.224928 2 Cl px 83 1.182336 3 Cl py
42 1.135444 2 Cl px 80 -1.082189 3 Cl py
14 0.983937 1 C s 48 0.697908 2 Cl px
86 -0.672230 3 Cl py 84 -0.655785 3 Cl pz
81 0.600240 3 Cl pz 46 0.517252 2 Cl py
Vector 81 Occ=0.000000D+00 E= 2.332398D+00
MO Center= 1.8D-01, -2.3D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.318372 2 Cl pz 84 -1.318368 3 Cl pz
44 -1.168460 2 Cl pz 81 1.168457 3 Cl pz
50 -0.764815 2 Cl pz 87 0.764813 3 Cl pz
46 0.731236 2 Cl py 83 -0.731245 3 Cl py
43 -0.648088 2 Cl py 80 0.648096 3 Cl py
Vector 82 Occ=0.000000D+00 E= 2.363827D+00
MO Center= 8.1D-02, -1.0D-01, 5.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.488961 3 Cl px 46 1.264221 2 Cl py
79 -1.182928 3 Cl px 43 -1.008639 2 Cl py
11 0.943327 1 C px 47 -0.701221 2 Cl pz
85 -0.628642 3 Cl px 12 0.583296 1 C py
44 0.559456 2 Cl pz 15 -0.548706 1 C px
Vector 83 Occ=0.000000D+00 E= 2.381846D+00
MO Center= 9.7D-02, -1.2D-01, 6.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.111109 4 H s 115 -1.111029 5 H s
17 -0.923428 1 C pz 57 -0.902868 2 Cl dxz
106 -0.625826 4 H s 116 0.625788 5 H s
96 0.612165 3 Cl dyz 63 0.585974 2 Cl dxz
13 0.574865 1 C pz 16 -0.512156 1 C py
Vector 84 Occ=0.000000D+00 E= 2.382524D+00
MO Center= 1.4D-01, -1.7D-01, 9.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.991727 3 Cl dyz 59 0.693803 2 Cl dyz
102 -0.657995 3 Cl dyz 46 -0.511718 2 Cl py
83 -0.503371 3 Cl py 60 0.496950 2 Cl dzz
55 -0.493869 2 Cl dxx 105 -0.449940 4 H s
115 -0.450137 5 H s 25 0.443396 1 C dxy
Vector 85 Occ=0.000000D+00 E= 2.396140D+00
MO Center= 6.5D-02, -8.1D-02, 4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.090650 2 Cl dxz 63 -0.698868 2 Cl dxz
96 0.681811 3 Cl dyz 56 0.604914 2 Cl dxy
95 0.546203 3 Cl dyy 97 -0.546208 3 Cl dzz
102 -0.444488 3 Cl dyz 47 0.418954 2 Cl pz
84 -0.418956 3 Cl pz 62 -0.387615 2 Cl dxy
Vector 86 Occ=0.000000D+00 E= 2.406842D+00
MO Center= 1.0D-01, -1.2D-01, 6.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.072759 3 Cl dyz 102 -0.717522 3 Cl dyz
56 -0.666550 2 Cl dxy 59 -0.658918 2 Cl dyz
51 -0.528851 2 Cl s 88 0.528856 3 Cl s
62 0.521971 2 Cl dxy 55 0.441576 2 Cl dxx
60 -0.431783 2 Cl dzz 65 0.391131 2 Cl dyz
Vector 87 Occ=0.000000D+00 E= 2.445155D+00
MO Center= -3.8D-02, 4.8D-02, -2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.355261 1 C s 35 -2.414650 2 Cl s
72 -2.414631 3 Cl s 14 -2.260441 1 C s
82 -1.217506 3 Cl px 6 -1.130610 1 C s
24 -1.057329 1 C dxx 85 1.017740 3 Cl px
46 0.999094 2 Cl py 79 0.982509 3 Cl px
Vector 88 Occ=0.000000D+00 E= 2.478959D+00
MO Center= 9.9D-02, -1.2D-01, 6.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.174238 3 Cl dxz 100 -0.998734 3 Cl dxz
59 0.675808 2 Cl dyz 93 0.651293 3 Cl dxy
26 -0.610778 1 C dxz 65 -0.576793 2 Cl dyz
99 -0.553948 3 Cl dxy 58 0.541398 2 Cl dyy
60 -0.541418 2 Cl dzz 64 -0.462072 2 Cl dyy
Vector 89 Occ=0.000000D+00 E= 2.550065D+00
MO Center= 6.1D-02, -7.5D-02, 4.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.838709 1 C s 35 -1.222385 2 Cl s
72 -1.222380 3 Cl s 93 -0.986228 3 Cl dxy
99 0.989051 3 Cl dxy 14 -0.754026 1 C s
61 0.738002 2 Cl dxx 65 0.717138 2 Cl dyz
59 -0.706466 2 Cl dyz 25 0.686350 1 C dxy
Vector 90 Occ=0.000000D+00 E= 2.571322D+00
MO Center= -5.1D-02, 6.3D-02, -3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.129172 4 H s 115 -1.129166 5 H s
94 1.086381 3 Cl dxz 100 -0.940578 3 Cl dxz
9 0.659056 1 C pz 106 -0.640571 4 H s
116 0.640573 5 H s 17 -0.635578 1 C pz
59 -0.624921 2 Cl dyz 93 0.602576 3 Cl dxy
Vector 91 Occ=0.000000D+00 E= 2.574662D+00
MO Center= 7.8D-02, -9.7D-02, 5.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.099316 3 Cl dxy 99 -0.943578 3 Cl dxy
11 -0.814254 1 C px 56 -0.785508 2 Cl dxy
62 0.699286 2 Cl dxy 94 -0.609768 3 Cl dxz
48 0.591918 2 Cl px 55 -0.564963 2 Cl dxx
100 0.523386 3 Cl dxz 12 -0.503482 1 C py
Vector 92 Occ=0.000000D+00 E= 2.670760D+00
MO Center= -4.2D-01, 5.2D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.470098 4 H s 115 -2.470072 5 H s
13 2.077369 1 C pz 17 -1.301572 1 C pz
12 1.152198 1 C py 107 -0.988812 4 H s
117 0.988807 5 H s 104 -0.946841 4 H s
114 0.946831 5 H s 113 0.741711 4 H pz
Vector 93 Occ=0.000000D+00 E= 2.685433D+00
MO Center= 2.0D-02, -2.4D-02, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.463625 2 Cl s 72 -4.463580 3 Cl s
11 1.753463 1 C px 103 1.338264 3 Cl dzz
101 1.274701 3 Cl dyy 61 -1.097168 2 Cl dxx
12 1.084247 1 C py 34 -1.081891 2 Cl s
66 -1.082355 2 Cl dzz 71 1.081883 3 Cl s
Vector 94 Occ=0.000000D+00 E= 2.728290D+00
MO Center= -2.9D-01, 3.6D-01, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.224121 1 C s 35 -2.376872 2 Cl s
72 -2.376868 3 Cl s 105 2.179729 4 H s
115 2.179759 5 H s 10 1.877437 1 C s
51 -1.370641 2 Cl s 88 -1.370649 3 Cl s
12 -1.113320 1 C py 6 -1.078772 1 C s
Vector 95 Occ=0.000000D+00 E= 2.924709D+00
MO Center= -3.5D-01, 4.4D-01, -2.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.235300 1 C s 14 -3.136053 1 C s
105 -2.974288 4 H s 115 -2.974293 5 H s
35 -2.741732 2 Cl s 72 -2.741709 3 Cl s
6 2.005085 1 C s 82 1.690817 3 Cl px
24 1.551205 1 C dxx 46 -1.351010 2 Cl py
Vector 96 Occ=0.000000D+00 E= 3.190432D+00
MO Center= -5.4D-01, 6.6D-01, -3.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.542338 4 H s 115 -2.542347 5 H s
13 1.839915 1 C pz 26 -1.123849 1 C dxz
12 1.020520 1 C py 17 -0.997676 1 C pz
28 0.962320 1 C dyz 27 0.770896 1 C dyy
29 -0.770829 1 C dzz 9 0.761919 1 C pz
Vector 97 Occ=0.000000D+00 E= 3.296372D+00
MO Center= -4.7D-01, 5.8D-01, -3.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.966527 4 H s 115 -3.966514 5 H s
6 3.608840 1 C s 29 2.806957 1 C dzz
10 -2.700738 1 C s 14 -2.246675 1 C s
28 1.778753 1 C dyz 8 1.735940 1 C py
27 1.696833 1 C dyy 12 1.545213 1 C py
Vector 98 Occ=0.000000D+00 E= 3.296488D+00
MO Center= -3.8D-01, 4.8D-01, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.175884 1 C px 82 1.934507 3 Cl px
35 1.831200 2 Cl s 72 -1.829508 3 Cl s
7 1.648571 1 C px 46 1.612150 2 Cl py
12 1.346782 1 C py 24 1.230849 1 C dxx
28 1.044843 1 C dyz 98 -1.026741 3 Cl dxx
Vector 99 Occ=0.000000D+00 E= 3.378385D+00
MO Center= -4.8D-01, 5.9D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.632509 1 C dxz 20 -1.275976 1 C dxz
25 0.905527 1 C dxy 19 -0.707754 1 C dxy
28 0.698836 1 C dyz 100 0.590169 3 Cl dxz
27 0.559905 1 C dyy 29 -0.559984 1 C dzz
22 -0.546216 1 C dyz 21 -0.437619 1 C dyy
Vector 100 Occ=0.000000D+00 E= 3.399839D+00
MO Center= -4.5D-01, 5.6D-01, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.628554 1 C s 25 1.477282 1 C dxy
19 -1.459971 1 C dxy 28 1.140919 1 C dyz
26 -0.819275 1 C dxz 20 0.809723 1 C dxz
22 -0.762787 1 C dyz 51 -0.692207 2 Cl s
88 -0.692210 3 Cl s 12 0.663395 1 C py
Vector 101 Occ=0.000000D+00 E= 3.446312D+00
MO Center= -3.9D-01, 4.8D-01, -2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.305399 1 C s 10 -1.587253 1 C s
8 1.432142 1 C py 82 -1.295069 3 Cl px
51 -1.277210 2 Cl s 88 -1.277215 3 Cl s
7 -1.157986 1 C px 106 -1.050732 4 H s
116 -1.050736 5 H s 46 1.025553 2 Cl py
Vector 102 Occ=0.000000D+00 E= 3.500733D+00
MO Center= -3.5D-01, 4.3D-01, -2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.770892 2 Cl s 72 -1.770879 3 Cl s
98 0.982467 3 Cl dxx 18 -0.910813 1 C dxx
64 -0.818262 2 Cl dyy 22 -0.772680 1 C dyz
51 -0.770548 2 Cl s 88 0.770540 3 Cl s
7 -0.716361 1 C px 21 0.696520 1 C dyy
Vector 103 Occ=0.000000D+00 E= 3.536002D+00
MO Center= -4.8D-01, 5.9D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.697216 4 H s 115 -3.697205 5 H s
9 3.300225 1 C pz 13 2.444780 1 C pz
8 1.830476 1 C py 113 1.637077 4 H pz
26 -1.545392 1 C dxz 122 1.489020 5 H py
12 1.356007 1 C py 28 1.323271 1 C dyz
Vector 104 Occ=0.000000D+00 E= 3.870180D+00
MO Center= -7.8D-01, 9.7D-01, -5.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.775392 4 H py 120 0.711315 5 H pz
13 0.691021 1 C pz 123 -0.635358 5 H pz
112 -0.621633 4 H py 108 -0.444752 4 H px
118 0.444795 5 H px 106 0.439872 4 H s
116 -0.439870 5 H s 9 -0.437375 1 C pz
Vector 105 Occ=0.000000D+00 E= 3.949101D+00
MO Center= -7.2D-01, 8.9D-01, -4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.806147 1 C dxz 20 0.775324 1 C dxz
108 0.643230 4 H px 118 -0.643232 5 H px
111 -0.575542 4 H px 121 0.575544 5 H px
25 -0.447164 1 C dxy 19 0.430068 1 C dxy
109 0.397732 4 H py 119 -0.397733 5 H py
Vector 106 Occ=0.000000D+00 E= 4.043132D+00
MO Center= -7.7D-01, 9.6D-01, -5.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.306533 1 C px 12 0.807876 1 C py
108 0.751880 4 H px 118 0.751878 5 H px
111 -0.715980 4 H px 121 -0.715978 5 H px
34 -0.666776 2 Cl s 71 0.666773 3 Cl s
35 0.596134 2 Cl s 72 -0.596142 3 Cl s
Vector 107 Occ=0.000000D+00 E= 4.081311D+00
MO Center= -7.2D-01, 8.9D-01, -4.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.536466 1 C s 12 0.937139 1 C py
11 -0.757748 1 C px 109 0.735095 4 H py
112 -0.738073 4 H py 120 -0.730178 5 H pz
123 0.717483 5 H pz 25 -0.613219 1 C dxy
19 0.560468 1 C dxy 51 -0.560415 2 Cl s
Vector 108 Occ=0.000000D+00 E= 4.488838D+00
MO Center= -2.7D-02, 3.3D-02, -1.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.514581 2 Cl s 72 7.514082 3 Cl s
14 4.864907 1 C s 34 4.368481 2 Cl s
71 4.368193 3 Cl s 98 -3.020988 3 Cl dxx
64 -2.949538 2 Cl dyy 61 -2.892743 2 Cl dxx
66 -2.870577 2 Cl dzz 101 -2.851140 3 Cl dyy
Vector 109 Occ=0.000000D+00 E= 4.563298D+00
MO Center= 1.1D-01, -1.3D-01, 7.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.109339 2 Cl s 72 -8.109727 3 Cl s
34 4.742986 2 Cl s 71 -4.743222 3 Cl s
101 3.085308 3 Cl dyy 103 3.096625 3 Cl dzz
61 -3.057622 2 Cl dxx 66 -3.064572 2 Cl dzz
64 -2.981461 2 Cl dyy 98 2.922189 3 Cl dxx
Vector 110 Occ=0.000000D+00 E= 4.621672D+00
MO Center= -5.3D-01, 6.5D-01, -3.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -3.050568 2 Cl s 72 -3.050698 3 Cl s
14 3.035181 1 C s 10 2.167729 1 C s
34 -2.143779 2 Cl s 71 -2.143860 3 Cl s
101 1.223070 3 Cl dyy 103 1.218728 3 Cl dzz
66 1.171580 2 Cl dzz 61 1.165578 2 Cl dxx
Vector 111 Occ=0.000000D+00 E= 5.019426D+00
MO Center= -6.6D-01, 8.2D-01, -4.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.302056 1 C pz 105 1.069683 4 H s
115 -1.069680 5 H s 110 0.887263 4 H pz
20 -0.788786 1 C dxz 119 0.742108 5 H py
8 0.722190 1 C py 22 0.675412 1 C dyz
106 -0.600773 4 H s 116 0.600772 5 H s
Vector 112 Occ=0.000000D+00 E= 8.718236D+00
MO Center= -4.4D-01, 5.5D-01, -3.0D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.748639 1 C s 6 6.322440 1 C s
18 -3.201531 1 C dxx 21 -3.201170 1 C dyy
23 -3.200950 1 C dzz 24 -2.703233 1 C dxx
27 -2.695240 1 C dyy 29 -2.686527 1 C dzz
2 -1.824848 1 C s 35 -1.204916 2 Cl s
Vector 113 Occ=0.000000D+00 E= 1.434955D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.454156 2 Cl s 35 3.450670 2 Cl s
71 3.453826 3 Cl s 72 3.450337 3 Cl s
32 -2.222077 2 Cl s 69 -2.221863 3 Cl s
55 -1.830252 2 Cl dxx 58 -1.832187 2 Cl dyy
60 -1.831030 2 Cl dzz 92 -1.833627 3 Cl dxx
Vector 114 Occ=0.000000D+00 E= 1.438034D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.507392 2 Cl s 72 -3.507724 3 Cl s
34 3.459802 2 Cl s 71 -3.460136 3 Cl s
32 -2.223112 2 Cl s 69 2.223325 3 Cl s
55 -1.842009 2 Cl dxx 58 -1.846267 2 Cl dyy
60 -1.842127 2 Cl dzz 92 1.849281 3 Cl dxx
Vector 115 Occ=0.000000D+00 E= 2.589136D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.314796 2 Cl px 36 2.292833 2 Cl px
77 2.128001 3 Cl py 74 2.107850 3 Cl py
42 -1.627735 2 Cl px 80 -1.496726 3 Cl py
78 -1.180308 3 Cl pz 75 -1.169131 3 Cl pz
45 0.856054 2 Cl px 81 0.830167 3 Cl pz
Vector 116 Occ=0.000000D+00 E= 2.595096D+01
MO Center= 1.3D-01, -1.5D-01, 8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.132050 2 Cl pz 78 2.132048 3 Cl pz
38 2.113074 2 Cl pz 75 2.113072 3 Cl pz
44 -1.506505 2 Cl pz 81 -1.506504 3 Cl pz
40 1.182546 2 Cl py 77 1.182547 3 Cl py
37 1.172021 2 Cl py 74 1.172022 3 Cl py
Vector 117 Occ=0.000000D+00 E= 2.602910D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.136787 2 Cl pz 78 -2.136795 3 Cl pz
38 2.119445 2 Cl pz 75 -2.119454 3 Cl pz
44 -1.521490 2 Cl pz 81 1.521496 3 Cl pz
40 1.185181 2 Cl py 77 -1.185167 3 Cl py
37 1.175563 2 Cl py 74 -1.175549 3 Cl py
Vector 118 Occ=0.000000D+00 E= 2.606207D+01
MO Center= 1.3D-01, -1.6D-01, 8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.165512 2 Cl px 36 2.148613 2 Cl px
77 -2.116661 3 Cl py 74 -2.100120 3 Cl py
42 -1.545364 2 Cl px 80 1.510239 3 Cl py
78 1.173979 3 Cl pz 75 1.164805 3 Cl pz
40 -0.993722 2 Cl py 37 -0.985897 2 Cl py
Vector 119 Occ=0.000000D+00 E= 2.688654D+01
MO Center= 1.1D-01, -1.3D-01, 7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.502345 3 Cl px 76 2.501617 3 Cl px
37 2.081651 2 Cl py 40 2.081043 2 Cl py
79 -1.924804 3 Cl px 43 -1.600930 2 Cl py
82 1.383246 3 Cl px 38 -1.154632 2 Cl pz
41 -1.154295 2 Cl pz 46 1.147075 2 Cl py
Vector 120 Occ=0.000000D+00 E= 2.731172D+01
MO Center= 1.2D-01, -1.4D-01, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.506880 3 Cl px 76 2.497911 3 Cl px
37 -1.961532 2 Cl py 79 -1.964572 3 Cl px
40 -1.954457 2 Cl py 43 1.538276 2 Cl py
82 1.444998 3 Cl px 36 -1.176243 2 Cl px
39 -1.172221 2 Cl px 46 -1.137831 2 Cl py
Vector 121 Occ=0.000000D+00 E= 3.467970D+01
MO Center= -4.5D-01, 5.6D-01, -3.1D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.127368 1 C s 6 5.234722 1 C s
2 -4.456760 1 C s 24 -3.065948 1 C dxx
27 -2.972018 1 C dyy 29 -2.871907 1 C dzz
18 -2.723924 1 C dxx 21 -2.705684 1 C dyy
23 -2.684605 1 C dzz 1 2.526321 1 C s
Vector 122 Occ=0.000000D+00 E= 2.213407D+02
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399142 2 Cl s 68 1.399131 3 Cl s
32 -1.247414 2 Cl s 69 -1.247404 3 Cl s
30 -1.099704 2 Cl s 67 -1.099695 3 Cl s
35 0.783310 2 Cl s 72 0.783304 3 Cl s
34 0.775365 2 Cl s 71 0.775359 3 Cl s
Vector 123 Occ=0.000000D+00 E= 2.213639D+02
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399317 2 Cl s 68 -1.399328 3 Cl s
32 -1.248453 2 Cl s 69 1.248462 3 Cl s
30 -1.099734 2 Cl s 67 1.099742 3 Cl s
35 0.788855 2 Cl s 72 -0.788861 3 Cl s
34 0.775244 2 Cl s 71 -0.775251 3 Cl s
center of mass
--------------
x = 0.04076752 y = -0.05041912 z = 0.02796304
moments of inertia (a.u.)
------------------
220.094713556544 -203.582457560851 112.936739233233
-203.582457560851 433.781447653690 88.448607767911
112.936739233233 88.448607767911 544.165251305683
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000
1 1 0 0 -0.380434 -0.189859 -0.189859 -0.000716
1 0 1 0 0.470499 0.234810 0.234810 0.000878
1 0 0 1 -0.260944 -0.130229 -0.130229 -0.000485
2 2 0 0 -24.145192 -105.412611 -105.412611 186.680029
2 1 1 0 -1.229396 -48.575129 -48.575129 95.920863
2 1 0 1 0.681926 26.946996 26.946996 -53.212066
2 0 2 0 -23.209604 -54.001013 -54.001013 84.792421
2 0 1 1 -0.105554 21.871210 21.871210 -43.847973
2 0 0 2 -23.341519 -26.705542 -26.705542 30.069564
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-C1Cl2H2-85432.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 33.1 date: Wed Apr 25 22:19:37 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 33.2
Time prior to 1st pass: 33.2
Total DFT energy = -959.393982954668
One electron energy = -1590.358491328578
Coulomb energy = 558.891278206530
Exchange-Corr. energy = -62.284299750812
Nuclear repulsion energy = 134.357529918191
Numeric. integr. density = 41.999998012569
Total iterative time = 4.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.823020 1.030232 -0.571377 0.003224 -0.000725 0.000402
2 Cl -2.041253 -1.698097 0.941958 0.000000 0.000000 0.000000
3 Cl 2.511223 1.116864 -0.619601 0.000000 0.000000 0.000000
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 44.4 date: Wed Apr 25 22:19:48 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 44.5
Time prior to 1st pass: 44.5
Total DFT energy = -959.393983293364
One electron energy = -1590.167081422429
Coulomb energy = 558.797829014720
Exchange-Corr. energy = -62.284447384712
Nuclear repulsion energy = 134.259716499057
Numeric. integr. density = 41.999997878815
Total iterative time = 4.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.843020 1.030232 -0.571377 -0.003148 0.000714 -0.000396
2 Cl -2.041253 -1.698097 0.941958 0.000000 0.000000 0.000000
3 Cl 2.511223 1.116864 -0.619601 0.000000 0.000000 0.000000
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 55.4 date: Wed Apr 25 22:19:59 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 55.5
Time prior to 1st pass: 55.5
Total DFT energy = -959.393977770706
One electron energy = -1590.144153350011
Coulomb energy = 558.786645494009
Exchange-Corr. energy = -62.284465633389
Nuclear repulsion energy = 134.247995718684
Numeric. integr. density = 41.999997880394
Total iterative time = 4.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.040232 -0.571377 -0.000739 0.004292 0.000970
2 Cl -2.041253 -1.698097 0.941958 0.000000 0.000000 0.000000
3 Cl 2.511223 1.116864 -0.619601 0.000000 0.000000 0.000000
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 65.7 date: Wed Apr 25 22:20:09 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 65.8
Time prior to 1st pass: 65.8
Total DFT energy = -959.393977724107
One electron energy = -1590.380874419635
Coulomb energy = 558.902217089390
Exchange-Corr. energy = -62.284283000459
Nuclear repulsion energy = 134.368962606597
Numeric. integr. density = 41.999998051766
Total iterative time = 4.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.020232 -0.571377 0.000706 -0.004278 -0.000889
2 Cl -2.041253 -1.698097 0.941958 0.000000 0.000000 0.000000
3 Cl 2.511223 1.116864 -0.619601 0.000000 0.000000 0.000000
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 76.3 date: Wed Apr 25 22:20:20 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 76.3
Time prior to 1st pass: 76.3
Total DFT energy = -959.393972093914
One electron energy = -1590.327887729225
Coulomb energy = 558.876352705829
Exchange-Corr. energy = -62.284324681182
Nuclear repulsion energy = 134.341887610664
Numeric. integr. density = 41.999998023711
Total iterative time = 4.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.561377 0.000381 0.000931 0.005402
2 Cl -2.041253 -1.698097 0.941958 0.000000 0.000000 0.000000
3 Cl 2.511223 1.116864 -0.619601 0.000000 0.000000 0.000000
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 86.2 date: Wed Apr 25 22:20:30 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 86.3
Time prior to 1st pass: 86.3
Total DFT energy = -959.393971836915
One electron energy = -1590.196591800144
Coulomb energy = 558.812245771156
Exchange-Corr. energy = -62.284425602991
Nuclear repulsion energy = 134.274799795065
Numeric. integr. density = 41.999997908739
Total iterative time = 3.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.581377 -0.000430 -0.000927 -0.005493
2 Cl -2.041253 -1.698097 0.941958 0.000000 0.000000 0.000000
3 Cl 2.511223 1.116864 -0.619601 0.000000 0.000000 0.000000
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 96.4 date: Wed Apr 25 22:20:40 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 96.5
Time prior to 1st pass: 96.5
Total DFT energy = -959.393996313513
One electron energy = -1590.483108034799
Coulomb energy = 558.954888188309
Exchange-Corr. energy = -62.285181773704
Nuclear repulsion energy = 134.419405306680
Numeric. integr. density = 41.999997915790
Total iterative time = 4.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 -0.000365 -0.000308 0.000171
2 Cl -2.031253 -1.698097 0.941958 0.000539 0.000568 -0.000315
3 Cl 2.511223 1.116864 -0.619601 0.000000 0.000000 0.000000
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 107.9 date: Wed Apr 25 22:20:51 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 108.0
Time prior to 1st pass: 108.0
Total DFT energy = -959.393996411849
One electron energy = -1590.041972448049
Coulomb energy = 558.734018064515
Exchange-Corr. energy = -62.283564398152
Nuclear repulsion energy = 134.197522369838
Numeric. integr. density = 41.999997998092
Total iterative time = 4.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 0.000374 0.000293 -0.000162
2 Cl -2.051253 -1.698097 0.941958 -0.000535 -0.000549 0.000305
3 Cl 2.511223 1.116864 -0.619601 0.000000 0.000000 0.000000
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 119.3 date: Wed Apr 25 22:21:03 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 119.4
Time prior to 1st pass: 119.4
Total DFT energy = -959.393991216158
One electron energy = -1590.530629928993
Coulomb energy = 558.979029568922
Exchange-Corr. energy = -62.286117151062
Nuclear repulsion energy = 134.443726294974
Numeric. integr. density = 41.999997936836
Total iterative time = 6.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 -0.000154 -0.001212 0.000463
2 Cl -2.041253 -1.688097 0.941958 0.000568 0.001599 -0.000761
3 Cl 2.511223 1.116864 -0.619601 0.000000 0.000000 0.000000
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 132.5 date: Wed Apr 25 22:21:16 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 132.6
Time prior to 1st pass: 132.6
Total DFT energy = -959.393991520948
One electron energy = -1589.995050561092
Coulomb energy = 558.710192417089
Exchange-Corr. energy = -62.282643013865
Nuclear repulsion energy = 134.173509636920
Numeric. integr. density = 41.999997946737
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 0.000151 0.001175 -0.000440
2 Cl -2.041253 -1.708097 0.941958 -0.000550 -0.001557 0.000734
3 Cl 2.511223 1.116864 -0.619601 0.000000 0.000000 0.000000
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 144.1 date: Wed Apr 25 22:21:27 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 144.1
Time prior to 1st pass: 144.1
Total DFT energy = -959.393995861212
One electron energy = -1590.115109156650
Coulomb energy = 558.771145417268
Exchange-Corr. energy = -62.283453003740
Nuclear repulsion energy = 134.233420881910
Numeric. integr. density = 41.999997940741
Total iterative time = 4.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 0.000089 0.000425 -0.000631
2 Cl -2.041253 -1.698097 0.951958 -0.000308 -0.000734 0.000643
3 Cl 2.511223 1.116864 -0.619601 0.000000 0.000000 0.000000
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 156.3 date: Wed Apr 25 22:21:40 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 156.3
Time prior to 1st pass: 156.3
Total DFT energy = -959.393995749120
One electron energy = -1590.409559178848
Coulomb energy = 558.917549390884
Exchange-Corr. energy = -62.285293608975
Nuclear repulsion energy = 134.383307647820
Numeric. integr. density = 41.999997966877
Total iterative time = 4.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 -0.000084 -0.000445 0.000639
2 Cl -2.041253 -1.698097 0.931958 0.000315 0.000757 -0.000652
3 Cl 2.511223 1.116864 -0.619601 0.000000 0.000000 0.000000
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 167.5 date: Wed Apr 25 22:21:51 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 167.5
Time prior to 1st pass: 167.5
Total DFT energy = -959.393988311853
One electron energy = -1589.900612521140
Coulomb energy = 558.662634676514
Exchange-Corr. energy = -62.282228862467
Nuclear repulsion energy = 134.126218395241
Numeric. integr. density = 41.999997956624
Total iterative time = 5.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 -0.001463 0.000193 -0.000107
2 Cl -2.041253 -1.698097 0.941958 -0.000222 -0.000206 0.000114
3 Cl 2.521223 1.116864 -0.619601 0.002197 0.000034 -0.000019
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 179.5 date: Wed Apr 25 22:22:03 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 179.6
Time prior to 1st pass: 179.6
Total DFT energy = -959.393987874605
One electron energy = -1590.626036305466
Coulomb energy = 559.027075749098
Exchange-Corr. energy = -62.286540503171
Nuclear repulsion energy = 134.491513184934
Numeric. integr. density = 41.999997943345
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 0.001523 -0.000204 0.000113
2 Cl -2.041253 -1.698097 0.941958 0.000227 0.000221 -0.000123
3 Cl 2.501223 1.116864 -0.619601 -0.002270 -0.000033 0.000018
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 191.5 date: Wed Apr 25 22:22:15 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 191.6
Time prior to 1st pass: 191.6
Total DFT energy = -959.393997825647
One electron energy = -1590.169012767905
Coulomb energy = 558.797389478248
Exchange-Corr. energy = -62.284257309699
Nuclear repulsion energy = 134.261882773709
Numeric. integr. density = 41.999997957894
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 0.000042 -0.000341 -0.000024
2 Cl -2.041253 -1.698097 0.941958 -0.000229 -0.000026 0.000033
3 Cl 2.511223 1.126864 -0.619601 0.000034 0.000280 -0.000027
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 202.9 date: Wed Apr 25 22:22:26 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 203.0
Time prior to 1st pass: 203.0
Total DFT energy = -959.393997839904
One electron energy = -1590.355488178714
Coulomb energy = 558.891238268819
Exchange-Corr. energy = -62.284486330693
Nuclear repulsion energy = 134.354738400685
Numeric. integr. density = 41.999997949140
Total iterative time = 4.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 -0.000036 0.000330 0.000031
2 Cl -2.041253 -1.698097 0.941958 0.000233 0.000040 -0.000042
3 Cl 2.511223 1.106864 -0.619601 -0.000047 -0.000279 0.000026
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 214.7 date: Wed Apr 25 22:22:38 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 214.8
Time prior to 1st pass: 214.8
Total DFT energy = -959.393998005012
One electron energy = -1590.313894248926
Coulomb energy = 558.870301294638
Exchange-Corr. energy = -62.284435440501
Nuclear repulsion energy = 134.334030389777
Numeric. integr. density = 41.999997922363
Total iterative time = 4.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 -0.000018 -0.000032 -0.000364
2 Cl -2.041253 -1.698097 0.941958 0.000130 0.000046 0.000009
3 Cl 2.511223 1.116864 -0.609601 -0.000030 -0.000026 0.000245
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 226.8 date: Wed Apr 25 22:22:50 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 226.9
Time prior to 1st pass: 226.9
Total DFT energy = -959.393998003989
One electron energy = -1590.210442556712
Coulomb energy = 558.818243265757
Exchange-Corr. energy = -62.284307717354
Nuclear repulsion energy = 134.282509004320
Numeric. integr. density = 41.999997948070
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 0.000025 0.000021 0.000370
2 Cl -2.041253 -1.698097 0.941958 -0.000127 -0.000031 -0.000017
3 Cl 2.511223 1.116864 -0.629601 0.000017 0.000028 -0.000246
4 H -1.496119 1.028048 -2.508466 0.000000 0.000000 0.000000
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 238.5 date: Wed Apr 25 22:23:02 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 238.6
Time prior to 1st pass: 238.6
Total DFT energy = -959.393994919849
One electron energy = -1590.284150555779
Coulomb energy = 558.855320664406
Exchange-Corr. energy = -62.285027174654
Nuclear repulsion energy = 134.319862146177
Numeric. integr. density = 41.999997912347
Total iterative time = 4.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 -0.000666 0.000033 -0.000899
2 Cl -2.041253 -1.698097 0.941958 0.000031 -0.000049 0.000107
3 Cl 2.511223 1.116864 -0.619601 -0.000270 -0.000012 -0.000213
4 H -1.486119 1.028048 -2.508466 0.000840 0.000040 0.000913
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 249.7 date: Wed Apr 25 22:23:13 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 249.7
Time prior to 1st pass: 249.8
Total DFT energy = -959.393994925470
One electron energy = -1590.240950492199
Coulomb energy = 558.833610084605
Exchange-Corr. energy = -62.283715694866
Nuclear repulsion energy = 134.297061176990
Numeric. integr. density = 41.999997965082
Total iterative time = 3.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 0.000685 -0.000044 0.000904
2 Cl -2.041253 -1.698097 0.941958 -0.000028 0.000063 -0.000114
3 Cl 2.511223 1.116864 -0.619601 0.000251 0.000014 0.000210
4 H -1.506119 1.028048 -2.508466 -0.000844 -0.000039 -0.000904
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 260.4 date: Wed Apr 25 22:23:24 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 260.5
Time prior to 1st pass: 260.5
Total DFT energy = -959.393996710476
One electron energy = -1590.252889486474
Coulomb energy = 558.839486887104
Exchange-Corr. energy = -62.284316388926
Nuclear repulsion energy = 134.303722277821
Numeric. integr. density = 41.999997987342
Total iterative time = 4.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 0.000046 -0.000460 -0.000082
2 Cl -2.041253 -1.698097 0.941958 -0.000004 -0.000115 0.000273
3 Cl 2.511223 1.116864 -0.619601 0.000005 0.000028 0.000009
4 H -1.496119 1.038048 -2.508466 0.000038 0.000509 0.000031
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 272.1 date: Wed Apr 25 22:23:35 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 272.2
Time prior to 1st pass: 272.2
Total DFT energy = -959.393996702832
One electron energy = -1590.272139235910
Coulomb energy = 558.849412046535
Exchange-Corr. energy = -62.284423754618
Nuclear repulsion energy = 134.313154241161
Numeric. integr. density = 41.999997907747
Total iterative time = 4.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 -0.000033 0.000449 0.000103
2 Cl -2.041253 -1.698097 0.941958 0.000008 0.000130 -0.000282
3 Cl 2.511223 1.116864 -0.619601 -0.000022 -0.000026 -0.000011
4 H -1.496119 1.018048 -2.508466 -0.000040 -0.000510 -0.000035
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 284.0 date: Wed Apr 25 22:23:47 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 284.1
Time prior to 1st pass: 284.1
Total DFT energy = -959.393982134069
One electron energy = -1590.308443970893
Coulomb energy = 558.867392163804
Exchange-Corr. energy = -62.286211928342
Nuclear repulsion energy = 134.333281601362
Numeric. integr. density = 41.999997945862
Total iterative time = 4.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 -0.000919 -0.000098 -0.003185
2 Cl -2.041253 -1.698097 0.941958 0.000017 0.000073 -0.000083
3 Cl 2.511223 1.116864 -0.619601 0.000016 -0.000004 0.000062
4 H -1.496119 1.028048 -2.498466 0.000929 0.000035 0.003318
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 296.1 date: Wed Apr 25 22:23:59 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 296.2
Time prior to 1st pass: 296.2
Total DFT energy = -959.393982525440
One electron energy = -1590.216899696910
Coulomb energy = 558.821655604517
Exchange-Corr. energy = -62.282549133071
Nuclear repulsion energy = 134.283810700024
Numeric. integr. density = 41.999997974861
Total iterative time = 4.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 0.000889 0.000086 0.003101
2 Cl -2.041253 -1.698097 0.941958 -0.000014 -0.000059 0.000075
3 Cl 2.511223 1.116864 -0.619601 -0.000031 0.000006 -0.000063
4 H -1.496119 1.028048 -2.518466 -0.000890 -0.000035 -0.003222
5 H -1.495966 2.672391 0.456163 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 307.9 date: Wed Apr 25 22:24:11 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 307.9
Time prior to 1st pass: 307.9
Total DFT energy = -959.393994918186
One electron energy = -1590.284147350918
Coulomb energy = 558.855319075661
Exchange-Corr. energy = -62.285027030134
Nuclear repulsion energy = 134.319860387206
Numeric. integr. density = 41.999997905866
Total iterative time = 4.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 -0.000666 0.000780 0.000448
2 Cl -2.041253 -1.698097 0.941958 0.000031 -0.000116 -0.000015
3 Cl 2.511223 1.116864 -0.619601 -0.000270 0.000174 0.000123
4 H -1.496119 1.028048 -2.508466 0.000065 -0.000084 -0.000039
5 H -1.485966 2.672391 0.456163 0.000840 -0.000753 -0.000517
atom: 5 xyz: 1(-) wall time: 320.0 date: Wed Apr 25 22:24:23 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 320.1
Time prior to 1st pass: 320.1
Total DFT energy = -959.393994928409
One electron energy = -1590.240953668001
Coulomb energy = 558.833611654949
Exchange-Corr. energy = -62.283715838033
Nuclear repulsion energy = 134.297062922676
Numeric. integr. density = 41.999997964148
Total iterative time = 4.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 0.000684 -0.000790 -0.000441
2 Cl -2.041253 -1.698097 0.941958 -0.000028 0.000130 0.000007
3 Cl 2.511223 1.116864 -0.619601 0.000251 -0.000171 -0.000123
4 H -1.496119 1.028048 -2.508466 -0.000064 0.000084 0.000045
5 H -1.505966 2.672391 0.456163 -0.000844 0.000746 0.000512
atom: 5 xyz: 2(+) wall time: 331.9 date: Wed Apr 25 22:24:35 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 332.0
Time prior to 1st pass: 332.0
Total DFT energy = -959.393986595086
One electron energy = -1590.218659517611
Coulomb energy = 558.822421611898
Exchange-Corr. energy = -62.282794332610
Nuclear repulsion energy = 134.285045643237
Numeric. integr. density = 41.999997998390
Total iterative time = 4.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 0.000776 -0.002288 -0.001223
2 Cl -2.041253 -1.698097 0.941958 -0.000013 -0.000236 -0.000016
3 Cl 2.511223 1.116864 -0.619601 -0.000022 0.000051 0.000009
4 H -1.496119 1.028048 -2.508466 -0.000006 0.000035 -0.000002
5 H -1.495966 2.682391 0.456163 -0.000736 0.002437 0.001232
atom: 5 xyz: 2(-) wall time: 342.8 date: Wed Apr 25 22:24:46 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 342.9
Time prior to 1st pass: 342.9
Total DFT energy = -959.393986358621
One electron energy = -1590.306634283657
Coulomb energy = 558.866601220063
Exchange-Corr. energy = -62.285961118089
Nuclear repulsion energy = 134.332007823063
Numeric. integr. density = 41.999997909769
Total iterative time = 4.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 -0.000794 0.002322 0.001271
2 Cl -2.041253 -1.698097 0.941958 0.000016 0.000252 0.000008
3 Cl 2.511223 1.116864 -0.619601 0.000006 -0.000049 -0.000010
4 H -1.496119 1.028048 -2.508466 0.000008 -0.000036 0.000007
5 H -1.495966 2.662391 0.456163 0.000763 -0.002489 -0.001276
atom: 5 xyz: 3(+) wall time: 354.3 date: Wed Apr 25 22:24:58 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 354.4
Time prior to 1st pass: 354.4
Total DFT energy = -959.393992541821
One electron energy = -1590.246650236377
Coulomb energy = 558.836755629858
Exchange-Corr. energy = -62.283458948556
Nuclear repulsion energy = 134.299361013255
Numeric. integr. density = 41.999997930621
Total iterative time = 4.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 0.000449 -0.001247 -0.001288
2 Cl -2.041253 -1.698097 0.941958 -0.000004 0.000204 0.000042
3 Cl 2.511223 1.116864 -0.619601 -0.000028 0.000026 0.000039
4 H -1.496119 1.028048 -2.508466 0.000095 -0.000228 -0.000107
5 H -1.495966 2.672391 0.466163 -0.000512 0.001245 0.001314
atom: 5 xyz: 3(-) wall time: 366.1 date: Wed Apr 25 22:25:09 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 366.2
Time prior to 1st pass: 366.2
Total DFT energy = -959.393992500980
One electron energy = -1590.278421487130
Coulomb energy = 558.852160906413
Exchange-Corr. energy = -62.285286270002
Nuclear repulsion energy = 134.317554349739
Numeric. integr. density = 41.999997980478
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.833020 1.030232 -0.571377 -0.000448 0.001254 0.001293
2 Cl -2.041253 -1.698097 0.941958 0.000008 -0.000189 -0.000050
3 Cl 2.511223 1.116864 -0.619601 0.000012 -0.000024 -0.000040
4 H -1.496119 1.028048 -2.508466 -0.000093 0.000230 0.000115
5 H -1.495966 2.672391 0.446163 0.000521 -0.001271 -0.001318
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.3186 -0.0721 0.0402 -0.0369 -0.0152 0.0086 -0.1493 0.0039
2 -0.0721 0.4285 0.0929 -0.0300 -0.1194 0.0435 0.0198 -0.0335
3 0.0402 0.0929 0.5448 0.0167 0.0451 -0.0635 -0.0110 -0.0027
4 -0.0369 -0.0300 0.0167 0.0537 0.0559 -0.0311 -0.0225 -0.0231
5 -0.0152 -0.1194 0.0451 0.0559 0.1578 -0.0747 -0.0213 -0.0033
6 0.0086 0.0435 -0.0635 -0.0311 -0.0747 0.0648 0.0118 0.0037
7 -0.1493 0.0198 -0.0110 -0.0225 -0.0213 0.0118 0.2233 0.0037
8 0.0039 -0.0335 -0.0027 -0.0231 -0.0033 0.0037 0.0037 0.0279
9 -0.0022 -0.0026 -0.0367 0.0128 0.0038 0.0013 -0.0021 -0.0027
10 -0.0675 0.0039 -0.0901 0.0029 -0.0056 0.0110 -0.0260 -0.0013
11 0.0040 -0.0454 -0.0092 -0.0006 -0.0122 0.0278 0.0013 0.0027
12 -0.0904 -0.0092 -0.3143 0.0015 0.0066 -0.0079 0.0023 -0.0005
13 -0.0675 0.0785 0.0444 0.0029 -0.0123 -0.0011 -0.0260 0.0172
14 0.0785 -0.2305 -0.1247 -0.0015 -0.0244 -0.0012 -0.0014 0.0050
15 0.0448 -0.1251 -0.1290 -0.0006 0.0197 0.0046 -0.0020 0.0025
9 10 11 12 13 14 15
1 -0.0022 -0.0675 0.0040 -0.0904 -0.0675 0.0785 0.0448
2 -0.0026 0.0039 -0.0454 -0.0092 0.0785 -0.2305 -0.1251
3 -0.0367 -0.0901 -0.0092 -0.3143 0.0444 -0.1247 -0.1290
4 0.0128 0.0029 -0.0006 0.0015 0.0029 -0.0015 -0.0006
5 0.0038 -0.0056 -0.0122 0.0066 -0.0123 -0.0244 0.0197
6 0.0013 0.0110 0.0278 -0.0079 -0.0011 -0.0012 0.0046
7 -0.0021 -0.0260 0.0013 0.0023 -0.0260 -0.0014 -0.0020
8 -0.0027 -0.0013 0.0027 -0.0005 0.0172 0.0050 0.0025
9 0.0246 -0.0212 0.0010 0.0062 0.0123 0.0010 0.0039
10 -0.0212 0.0842 0.0039 0.0909 0.0065 -0.0007 0.0094
11 0.0010 0.0039 0.0510 0.0034 -0.0084 0.0036 -0.0229
12 0.0062 0.0909 0.0034 0.3270 -0.0042 -0.0005 -0.0111
13 0.0123 0.0065 -0.0084 -0.0042 0.0842 -0.0750 -0.0516
14 0.0010 -0.0007 0.0036 -0.0005 -0.0750 0.2463 0.1256
15 0.0039 0.0094 -0.0229 -0.0111 -0.0516 0.1256 0.1316
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.0517 [ 5.0517]
d_dipole_x/ = 0.4513 [ 2.1676]
d_dipole_x/ = -0.2630 [ -1.2630]
d_dipole_x/ = -0.2712 [ -1.3025]
d_dipole_x/ = -0.3119 [ -1.4982]
d_dipole_x/ = 0.1502 [ 0.7217]
d_dipole_x/ = -0.6568 [ -3.1547]
d_dipole_x/ = -0.0632 [ -0.3034]
d_dipole_x/ = 0.0352 [ 0.1691]
d_dipole_x/ = -0.0382 [ -0.1833]
d_dipole_x/ = -0.0487 [ -0.2337]
d_dipole_x/ = 0.0008 [ 0.0036]
d_dipole_x/ = -0.0382 [ -0.1833]
d_dipole_x/ = -0.0243 [ -0.1169]
d_dipole_x/ = 0.0355 [ 0.1703]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.4417 [ 2.1216]
d_dipole_y/ = 0.5682 [ 2.7290]
d_dipole_y/ = -0.2491 [ -1.1964]
d_dipole_y/ = -0.1787 [ -0.8582]
d_dipole_y/ = -0.4166 [ -2.0010]
d_dipole_y/ = 0.1785 [ 0.8574]
d_dipole_y/ = -0.2033 [ -0.9764]
d_dipole_y/ = -0.1329 [ -0.6383]
d_dipole_y/ = 0.0104 [ 0.0501]
d_dipole_y/ = -0.0505 [ -0.2427]
d_dipole_y/ = 0.0332 [ 0.1594]
d_dipole_y/ = 0.0359 [ 0.1723]
d_dipole_y/ = -0.0227 [ -0.1092]
d_dipole_y/ = -0.0293 [ -0.1406]
d_dipole_y/ = 0.0119 [ 0.0572]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.2450 [ -1.1770]
d_dipole_z/ = -0.2440 [ -1.1722]
d_dipole_z/ = 0.2755 [ 1.3231]
d_dipole_z/ = 0.0991 [ 0.4760]
d_dipole_z/ = 0.1669 [ 0.8016]
d_dipole_z/ = -0.1952 [ -0.9374]
d_dipole_z/ = 0.1128 [ 0.5417]
d_dipole_z/ = 0.0122 [ 0.0588]
d_dipole_z/ = -0.1224 [ -0.5880]
d_dipole_z/ = -0.0047 [ -0.0227]
d_dipole_z/ = 0.0419 [ 0.2012]
d_dipole_z/ = -0.0010 [ -0.0049]
d_dipole_z/ = 0.0454 [ 0.2180]
d_dipole_z/ = -0.0015 [ -0.0070]
d_dipole_z/ = 0.0568 [ 0.2731]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-C1Cl2H2-85432.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-C1Cl2H2-85432.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-C1Cl2H2-85432.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 -8.3301965D-01 1.0302317D+00 -5.7137681D-01 1.2000000D+01
Cl 2 -2.0412530D+00 -1.6980966D+00 9.4195850D-01 3.4968850D+01
Cl 3 2.5112228D+00 1.1168641D+00 -6.1960087D-01 3.4968850D+01
H 4 -1.4961189D+00 1.0280484D+00 -2.5084663D+00 1.0078250D+00
H 5 -1.4959655D+00 2.6723914D+00 4.5616276D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.65501D+01
2 -6.00830D+00 3.57060D+01
3 3.35304D+00 7.74376D+00 4.53965D+01
4 -1.80294D+00 -1.46685D+00 8.13592D-01 1.53607D+00
5 -7.42834D-01 -5.82793D+00 2.20275D+00 1.59819D+00 4.51223D+00
6 4.21954D-01 2.12361D+00 -3.09858D+00 -8.88627D-01 -2.13533D+00 1.85232D+00
7 -7.28934D+00 9.68524D-01 -5.36896D-01 -6.42541D-01 -6.10146D-01 3.38476D-01 6.38711D+00
8 1.91163D-01 -1.63707D+00 -1.33081D-01 -6.59312D-01 -9.41519D-02 1.07031D-01 1.05626D-01 7.99238D-01
9 -1.05917D-01 -1.28061D-01 -1.79078D+00 3.66570D-01 1.10012D-01 3.68133D-02 -6.03516D-02 -7.62657D-02 7.02689D-01
10 -1.94234D+01 1.10755D+00 -2.59131D+01 4.95902D-01 -9.39407D-01 1.85984D+00 -4.38560D+00 -2.23614D-01 -3.56465D+00 8.35254D+01
11 1.13962D+00 -1.30691D+01 -2.65408D+00 -9.48167D-02 -2.06266D+00 4.67534D+00 2.25441D-01 4.61592D-01 1.66507D-01 3.87874D+00
12 -2.59854D+01 -2.64396D+00 -9.03750D+01 2.55477D-01 1.11376D+00 -1.33694D+00 3.91733D-01 -8.30966D-02 1.05172D+00 9.01988D+01
13 -1.94192D+01 2.25641D+01 1.27780D+01 4.96085D-01 -2.07492D+00 -1.87679D-01 -4.38567D+00 2.90564D+00 2.07764D+00 6.40939D+00
14 2.25827D+01 -6.62679D+01 -3.58552D+01 -2.48728D-01 -4.11041D+00 -2.00215D-01 -2.33532D-01 8.43479D-01 1.60380D-01 -7.05038D-01
15 1.28871D+01 -3.59650D+01 -3.71044D+01 -9.76914D-02 3.31066D+00 7.79820D-01 -3.36070D-01 4.21854D-01 6.59375D-01 9.33765D+00
11 12 13 14 15
----- ----- ----- ----- -----
11 5.05868D+01
12 3.36226D+00 3.24436D+02
13 -8.37100D+00 -4.17651D+00 8.35106D+01
14 3.53044D+00 -4.64412D-01 -7.43808D+01 2.44379D+02
15 -2.27022D+01 -1.10454D+01 -5.11498D+01 1.24620D+02 1.30601D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -43.30 -23.32 -11.04 16.81 19.06 65.85
1 -0.07814 0.09070 0.00889 0.00732 0.01185 -0.01509
2 0.08282 0.06843 -0.00601 0.00698 0.02080 -0.10354
3 0.00203 -0.02749 -0.09191 0.00326 -0.03381 -0.18199
4 -0.06067 0.04777 -0.02448 -0.10452 -0.01684 -0.00330
5 0.07609 0.10651 -0.00699 0.06131 -0.00061 0.01777
6 0.00285 0.00955 -0.12037 0.01346 -0.09501 0.04693
7 -0.07859 0.09079 0.00947 0.01086 0.01238 -0.01545
8 0.07512 0.02227 -0.04339 -0.10143 0.07008 0.01843
9 -0.04427 -0.02061 -0.08998 0.05592 0.11421 0.00514
10 -0.10594 0.09464 0.01002 0.03796 0.09716 0.10031
11 0.09714 0.04957 0.02091 0.00769 0.01711 -0.34311
12 0.01156 -0.02886 -0.09240 -0.00722 -0.06292 -0.22116
13 -0.05965 0.11008 0.02695 0.04369 -0.05720 -0.13880
14 0.07760 0.09200 -0.00848 0.03900 0.00839 -0.01451
15 0.02227 -0.05253 -0.07627 -0.02442 -0.05830 -0.40325
7 8 9 10 11 12
Frequency 288.94 733.49 764.58 910.68 1182.55 1289.83
1 0.05389 -0.13006 -0.20077 0.00025 -0.00007 -0.07201
2 -0.06643 0.16587 -0.12116 -0.07090 0.00010 -0.04481
3 0.04042 -0.09209 0.06670 -0.12814 -0.00009 0.02507
4 -0.10148 -0.01219 0.01901 -0.00017 -0.00005 0.00284
5 -0.04201 -0.05626 0.04686 0.00864 0.00582 -0.00956
6 0.02378 0.03080 -0.02576 0.01647 0.01076 0.00530
7 0.07778 0.06324 0.05851 0.00012 0.00005 -0.00939
8 0.06942 -0.00836 -0.00010 0.00905 -0.00591 0.00553
9 -0.03890 0.00459 0.00010 0.01613 -0.01071 -0.00306
10 0.05231 -0.10646 -0.13589 -0.31915 0.57320 0.54366
11 -0.06439 0.12189 -0.08031 0.50293 0.35382 0.33721
12 0.04258 -0.09924 0.04447 -0.02641 -0.19591 -0.18637
13 0.05498 -0.10666 -0.13547 0.32164 -0.57096 0.54435
14 -0.06769 0.14942 -0.08162 -0.28871 -0.35362 0.33804
15 0.03992 -0.05222 0.04555 0.41316 0.19667 -0.18876
13 14 15
Frequency 1462.79 3148.82 3215.51
1 0.04342 0.03609 0.00003
2 -0.05331 -0.04465 0.04558
3 0.02941 0.02471 0.08225
4 -0.00066 -0.00022 0.00000
5 -0.00367 -0.00005 -0.00007
6 0.00208 0.00003 -0.00014
7 0.00415 0.00012 -0.00000
8 -0.00073 0.00016 -0.00007
9 0.00040 -0.00009 -0.00013
10 -0.31890 -0.21308 -0.21307
11 0.58670 -0.01721 -0.00508
12 0.13107 -0.65311 -0.63136
13 -0.31950 -0.21369 0.21243
14 0.19863 0.54503 -0.53209
15 -0.56549 0.36157 -0.33859
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -43.296 || -0.031 0.027 0.029
2 -23.323 || 0.061 0.014 -0.045
3 -11.040 || -0.047 -0.037 -0.016
4 16.811 || 0.082 0.045 -0.055
5 19.063 || 0.038 -0.025 -0.086
6 65.846 || -0.004 0.209 0.354
7 288.936 || 0.027 -0.056 0.042
8 733.487 || -0.271 0.396 -0.223
9 764.575 || -1.573 -0.969 0.539
10 910.684 || -0.006 0.134 0.189
11 1182.555 || -0.010 0.008 -0.009
12 1289.830 || -0.801 -0.506 0.277
13 1462.789 || -0.077 0.086 -0.054
14 3148.821 || 0.132 -0.171 0.095
15 3215.514 || 0.001 -0.001 -0.020
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -43.296 || 0.000109 0.003 0.106 0.071
2 -23.323 || 0.000255 0.006 0.249 0.167
3 -11.040 || 0.000168 0.004 0.163 0.110
4 16.811 || 0.000517 0.012 0.504 0.338
5 19.063 || 0.000409 0.009 0.398 0.267
6 65.846 || 0.007315 0.169 7.131 4.781
7 288.936 || 0.000241 0.006 0.235 0.158
8 733.487 || 0.012139 0.280 11.833 7.934
9 764.575 || 0.160574 3.705 156.536 104.956
10 910.684 || 0.002338 0.054 2.279 1.528
11 1182.555 || 0.000010 0.000 0.010 0.007
12 1289.830 || 0.042277 0.975 41.214 27.633
13 1462.789 || 0.000703 0.016 0.686 0.460
14 3148.821 || 0.002416 0.056 2.356 1.579
15 3215.514 || 0.000017 0.000 0.017 0.011
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:1.3203D-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 2.66319D+01
2 -5.98493D+00 3.57062D+01
3 3.32590D+00 7.72695D+00 4.53539D+01
4 -1.78762D+00 -1.48085D+00 8.30718D-01 1.53395D+00
5 -7.43297D-01 -5.79971D+00 2.18494D+00 1.59719D+00 4.50957D+00
6 4.17709D-01 2.15817D+00 -3.09436D+00 -8.89434D-01 -2.13625D+00 1.85041D+00
7 -7.26324D+00 9.52502D-01 -5.32887D-01 -6.44516D-01 -6.27977D-01 3.50496D-01 6.38948D+00
8 1.98067D-01 -1.64548D+00 -1.38969D-01 -6.64698D-01 -7.37438D-02 1.01853D-01 9.38679D-02 8.06010D-01
9 -1.11001D-01 -1.31782D-01 -1.80931D+00 3.68514D-01 9.82258D-02 4.89116D-02 -5.25607D-02 -8.00871D-02 7.05765D-01
10 -1.92834D+01 1.11766D+00 -2.59847D+01 4.57492D-01 -1.00955D+00 1.89574D+00 -4.38309D+00 -2.23886D-01 -3.56928D+00 8.34002D+01
11 1.19556D+00 -1.31274D+01 -2.76695D+00 -1.11318D-01 -2.00537D+00 4.71138D+00 1.44461D-01 5.02314D-01 1.80381D-01 3.95743D+00
12 -2.60752D+01 -2.60532D+00 -9.04288D+01 2.74144D-01 1.11550D+00 -1.32162D+00 4.10679D-01 -7.75112D-02 1.09797D+00 9.01924D+01
13 -1.92997D+01 2.26463D+01 1.27539D+01 4.71788D-01 -2.13470D+00 -1.62515D-01 -4.39457D+00 2.90287D+00 2.09119D+00 6.26329D+00
14 2.26679D+01 -6.62258D+01 -3.59475D+01 -2.71616D-01 -4.11096D+00 -1.74923D-01 -2.85051D-01 8.62237D-01 1.67504D-01 -5.48557D-01
15 1.27922D+01 -3.59938D+01 -3.71858D+01 -7.21965D-02 3.34995D+00 8.11258D-01 -3.26857D-01 4.28833D-01 6.99911D-01 9.32891D+00
11 12 13 14 15
----- ----- ----- ----- -----
11 5.07467D+01
12 3.37951D+00 3.24430D+02
13 -8.27808D+00 -4.25039D+00 8.34397D+01
14 3.40471D+00 -5.03719D-01 -7.43908D+01 2.44252D+02
15 -2.26465D+01 -1.10768D+01 -5.11193D+01 1.24589D+02 1.30490D+02
center of mass
--------------
x = 0.04076752 y = -0.05041912 z = 0.02796304
moments of inertia (a.u.)
------------------
220.094713556544 -203.582457560851 112.936739233233
-203.582457560851 433.781447653690 88.448607767911
112.936739233233 88.448607767911 544.165251305683
Rotational Constants
--------------------
A= 1.085206 cm-1 ( 1.561334 K)
B= 0.109587 cm-1 ( 0.157667 K)
C= 0.101479 cm-1 ( 0.146002 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 18.572 kcal/mol ( 0.029597 au)
Thermal correction to Energy = 20.794 kcal/mol ( 0.033138 au)
Thermal correction to Enthalpy = 21.386 kcal/mol ( 0.034081 au)
Total Entropy = 65.778 cal/mol-K
- Translational = 39.179 cal/mol-K (mol. weight = 83.9534)
- Rotational = 24.395 cal/mol-K (symmetry # = 1)
- Vibrational = 2.204 cal/mol-K
Cv (constant volume heat capacity) = 10.065 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 4.106 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 -0.00049 -0.01537 -0.03126 -0.11517 -0.00060 -0.00289
2 0.11212 0.01383 0.04647 -0.03085 0.02343 0.07865
3 0.20028 -0.02514 -0.01898 0.01643 -0.03044 -0.03862
4 -0.00048 0.02344 0.04691 -0.08291 -0.03343 -0.08458
5 0.00100 0.00848 0.01698 -0.04187 -0.03353 0.13442
6 -0.00006 -0.00381 -0.00974 0.02233 -0.15934 -0.00330
7 -0.00050 -0.01660 -0.03374 -0.11619 0.00045 -0.00029
8 0.00082 -0.01531 0.15281 -0.00035 0.00013 -0.00033
9 -0.00045 -0.16343 0.00000 0.00015 0.00010 -0.00047
10 -0.12191 -0.09602 -0.01989 -0.12458 0.01488 0.02007
11 0.33113 0.04027 0.01377 -0.03691 0.11312 0.05888
12 0.24159 0.00243 -0.02284 0.01966 -0.03584 -0.04645
13 0.12093 0.04197 -0.08961 -0.12514 0.00366 0.02326
14 0.03120 0.00880 0.03147 -0.03690 -0.01644 0.11284
15 0.40794 0.01988 -0.03265 0.01965 0.03602 -0.07638
7 8 9 10 11 12
P.Frequency 289.02 732.07 767.37 913.53 1182.27 1288.14
1 0.05497 -0.12920 -0.20214 0.00025 -0.00023 0.07129
2 -0.06805 0.16612 -0.12084 -0.07042 -0.00021 0.04424
3 0.03788 -0.09206 0.06687 -0.12774 0.00071 -0.02419
4 -0.10088 -0.01253 0.01896 -0.00011 0.00008 -0.00267
5 -0.04190 -0.05641 0.04611 0.00894 -0.00604 0.00977
6 0.02322 0.03128 -0.02556 0.01629 -0.01076 -0.00554
7 0.07887 0.06301 0.05815 0.00004 -0.00008 0.00969
8 0.06920 -0.00848 -0.00010 0.00910 0.00590 -0.00557
9 -0.03839 0.00469 0.00007 0.01631 0.01069 0.00312
10 0.05446 -0.10655 -0.13460 -0.32282 -0.56957 -0.54874
11 -0.06805 0.12377 -0.07852 0.50095 -0.35076 -0.33868
12 0.03976 -0.09924 0.04370 -0.02481 0.19530 0.18845
13 0.05471 -0.10687 -0.13401 0.32212 0.57237 -0.54374
14 -0.06879 0.14971 -0.07916 -0.28863 0.35790 -0.33384
15 0.03573 -0.05275 0.04435 0.41468 -0.20120 0.18362
13 14 15
P.Frequency 1461.43 3148.43 3215.56
1 0.04344 0.03611 0.00020
2 -0.05389 -0.04487 0.04539
3 0.02950 0.02436 0.08242
4 -0.00065 -0.00022 0.00000
5 -0.00358 -0.00003 -0.00007
6 0.00209 0.00003 -0.00015
7 0.00397 0.00011 0.00000
8 -0.00066 0.00016 -0.00008
9 0.00034 -0.00010 -0.00015
10 -0.31421 -0.21178 -0.21415
11 0.58993 -0.01748 -0.00517
12 0.12927 -0.65078 -0.63378
13 -0.31847 -0.21431 0.21180
14 0.19866 0.54713 -0.52987
15 -0.56507 0.36295 -0.33708
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.023 0.193 0.341
2 -0.000 || -0.030 0.038 0.101
3 -0.000 || -0.059 -0.057 -0.032
4 -0.000 || -0.054 -0.013 0.010
5 0.000 || 0.042 0.070 0.073
6 0.000 || 0.064 0.030 -0.074
7 289.025 || 0.027 -0.059 0.038
8 732.072 || -0.265 0.400 -0.225
9 767.375 || -1.579 -0.970 0.540
10 913.535 || -0.004 0.135 0.190
11 1182.274 || 0.005 -0.011 0.010
12 1288.138 || 0.793 0.502 -0.276
13 1461.425 || -0.080 0.083 -0.052
14 3148.426 || 0.132 -0.171 0.095
15 3215.555 || 0.001 0.000 -0.021
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.006669 0.154 6.502 4.359
2 -0.000 || 0.000544 0.013 0.531 0.356
3 -0.000 || 0.000340 0.008 0.331 0.222
4 -0.000 || 0.000137 0.003 0.133 0.089
5 0.000 || 0.000519 0.012 0.506 0.339
6 0.000 || 0.000454 0.010 0.443 0.297
7 289.025 || 0.000244 0.006 0.238 0.160
8 732.072 || 0.012175 0.281 11.869 7.958
9 767.375 || 0.161420 3.724 157.360 105.509
10 913.535 || 0.002356 0.054 2.296 1.540
11 1182.274 || 0.000010 0.000 0.010 0.006
12 1288.138 || 0.041487 0.957 40.444 27.117
13 1461.425 || 0.000694 0.016 0.676 0.454
14 3148.426 || 0.002420 0.056 2.359 1.582
15 3215.555 || 0.000018 0.000 0.018 0.012
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 314.8s wall: 347.7s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
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 17.000 1.750
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 -0.83301965 1.03023171 -0.57137681 2.096
2 -2.04125301 -1.69809658 0.94195850 1.750
3 2.51122280 1.11686413 -0.61960087 1.750
4 -1.49611888 1.02804836 -2.50846632 1.172
5 -1.49596552 2.67239138 0.45616276 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 70, 0 ) 0
2 ( 86, 0 ) 0
3 ( 92, 0 ) 0
4 ( 30, 0 ) 0
5 ( 30, 0 ) 0
number of -cosmo- surface points = 308
molecular surface = 84.605 angstrom**2
molecular volume = 51.786 angstrom**3
G(cav/disp) = 1.283 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 : 42
Alpha electrons : 21
Beta electrons : 21
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: 123
number of shells: 53
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
Cl 1.00 88 12.0 590
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 315
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=C1Cl2H2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 377.9
Time prior to 1st pass: 377.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258396
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -959.3939992592 -1.09D+03 4.73D-09 2.24D-13 379.1
d= 0,ls=0.0,diis 2 -959.3939992591 8.75D-11 2.95D-09 5.06D-13 380.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252236
Stack Space remaining (MW): 62.26 62258396
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -959.3987399892 -4.74D-03 1.41D-03 2.11D-03 381.8
d= 0,ls=0.0,diis 2 -959.3994492118 -7.09D-04 2.56D-04 4.42D-04 383.3
d= 0,ls=0.0,diis 3 -959.3994945170 -4.53D-05 9.12D-05 2.03D-04 385.4
d= 0,ls=0.0,diis 4 -959.3995164656 -2.19D-05 2.86D-05 1.58D-05 387.1
d= 0,ls=0.0,diis 5 -959.3995183354 -1.87D-06 7.29D-06 1.28D-06 388.6
d= 0,ls=0.0,diis 6 -959.3995184942 -1.59D-07 1.31D-06 2.61D-08 390.5
Total DFT energy = -959.399518494155
One electron energy = -1590.609449511211
Coulomb energy = 558.936661589469
Exchange-Corr. energy = -62.287451161182
Nuclear repulsion energy = 134.308482023403
COSMO energy = 0.252238565365
Numeric. integr. density = 41.999997894219
Total iterative time = 12.6s
COSMO solvation results
-----------------------
gas phase energy = -959.393999259087
sol phase energy = -959.399518494155
(electrostatic) solvation energy = 0.005519235068 ( 3.46 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017483D+02
MO Center= -1.1D+00, -9.0D-01, 5.0D-01, r^2= 6.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653703 2 Cl s 30 0.411717 2 Cl s
Vector 2 Occ=2.000000D+00 E=-1.017483D+02
MO Center= 1.3D+00, 5.9D-01, -3.3D-01, r^2= 6.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.653703 3 Cl s 67 0.411717 3 Cl s
Vector 3 Occ=2.000000D+00 E=-1.034711D+01
MO Center= -4.4D-01, 5.5D-01, -3.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565182 1 C s 2 0.455676 1 C s
10 0.051842 1 C s
Vector 4 Occ=2.000000D+00 E=-9.557693D+00
MO Center= -1.1D+00, -8.9D-01, 4.9D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.607750 2 Cl s 32 0.501497 2 Cl s
31 -0.326905 2 Cl s 30 -0.121358 2 Cl s
70 -0.051669 3 Cl s 69 -0.042608 3 Cl s
68 0.027777 3 Cl s
Vector 5 Occ=2.000000D+00 E=-9.557678D+00
MO Center= 1.3D+00, 5.8D-01, -3.2D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.607746 3 Cl s 69 0.501498 3 Cl s
68 -0.326906 3 Cl s 67 -0.121358 3 Cl s
33 0.051615 2 Cl s 32 0.042619 2 Cl s
31 -0.027779 2 Cl s
Vector 6 Occ=2.000000D+00 E=-7.294551D+00
MO Center= -1.1D+00, -9.0D-01, 5.0D-01, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.996201 2 Cl py 38 -0.552958 2 Cl pz
36 0.464940 2 Cl px 40 0.267485 2 Cl py
41 -0.148472 2 Cl pz 39 0.124839 2 Cl px
43 0.043980 2 Cl py 73 0.026467 3 Cl px
Vector 7 Occ=2.000000D+00 E=-7.294537D+00
MO Center= 1.3D+00, 5.9D-01, -3.3D-01, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.229201 3 Cl px 76 0.330047 3 Cl px
79 0.054267 3 Cl px 74 0.051094 3 Cl py
75 -0.028334 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.285011D+00
MO Center= -1.1D+00, -9.0D-01, 5.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.140215 2 Cl px 37 -0.404579 2 Cl py
39 0.306071 2 Cl px 38 0.229834 2 Cl pz
40 -0.108603 2 Cl py 41 0.061695 2 Cl pz
42 0.049194 2 Cl px
Vector 9 Occ=2.000000D+00 E=-7.284996D+00
MO Center= 1.3D+00, 5.9D-01, -3.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.075065 3 Cl py 75 -0.597843 3 Cl pz
77 0.288583 3 Cl py 78 -0.160481 3 Cl pz
73 -0.058466 3 Cl px 80 0.046382 3 Cl py
81 -0.025793 3 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.284555D+00
MO Center= -1.1D+00, -9.0D-01, 5.0D-01, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.075873 2 Cl pz 37 0.599170 2 Cl py
41 0.288795 2 Cl pz 40 0.160835 2 Cl py
44 0.046369 2 Cl pz 43 0.025824 2 Cl py
Vector 11 Occ=2.000000D+00 E=-7.284540D+00
MO Center= 1.3D+00, 5.9D-01, -3.3D-01, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.076254 3 Cl pz 74 0.598500 3 Cl py
78 0.288898 3 Cl pz 77 0.160655 3 Cl py
81 0.046385 3 Cl pz 80 0.025794 3 Cl py
Vector 12 Occ=2.000000D+00 E=-9.388529D-01
MO Center= -8.2D-02, 1.0D-01, -5.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.400009 2 Cl s 71 0.399644 3 Cl s
6 0.296577 1 C s 33 -0.224372 2 Cl s
70 -0.224192 3 Cl s 35 0.149279 2 Cl s
72 0.149322 3 Cl s 32 -0.121832 2 Cl s
69 -0.121733 3 Cl s 2 -0.102138 1 C s
Vector 13 Occ=2.000000D+00 E=-8.612427D-01
MO Center= 5.0D-02, -6.1D-02, 3.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.510415 2 Cl s 71 -0.510650 3 Cl s
33 -0.282691 2 Cl s 70 0.282843 3 Cl s
35 0.194050 2 Cl s 72 -0.194323 3 Cl s
32 -0.153083 2 Cl s 69 0.153162 3 Cl s
7 -0.080043 1 C px 31 0.075169 2 Cl s
Vector 14 Occ=2.000000D+00 E=-6.881502D-01
MO Center= -2.8D-01, 3.5D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.411145 1 C s 34 -0.309705 2 Cl s
71 -0.309725 3 Cl s 33 0.173082 2 Cl s
70 0.173069 3 Cl s 35 -0.170383 2 Cl s
72 -0.170221 3 Cl s 2 -0.132108 1 C s
105 0.110636 4 H s 115 0.110318 5 H s
Vector 15 Occ=2.000000D+00 E=-5.120807D-01
MO Center= -4.5D-01, 5.5D-01, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.251667 1 C pz 105 -0.183614 4 H s
115 0.183334 5 H s 5 0.173315 1 C pz
13 0.146342 1 C pz 8 0.139310 1 C py
47 0.135814 2 Cl pz 84 0.135934 3 Cl pz
104 -0.123039 4 H s 114 0.122863 5 H s
Vector 16 Occ=2.000000D+00 E=-4.833135D-01
MO Center= -1.9D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.225645 2 Cl px 82 -0.221883 3 Cl px
8 -0.185423 1 C py 7 0.149059 1 C px
36 -0.141333 2 Cl px 73 0.140664 3 Cl px
83 -0.140524 3 Cl py 46 0.137208 2 Cl py
4 -0.117651 1 C py 35 -0.117659 2 Cl s
Vector 17 Occ=2.000000D+00 E=-4.704900D-01
MO Center= 1.6D-02, -1.6D-02, 8.9D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.321154 3 Cl px 46 0.285061 2 Cl py
7 -0.205972 1 C px 73 -0.203215 3 Cl px
37 -0.179542 2 Cl py 47 -0.158256 2 Cl pz
79 0.146588 3 Cl px 72 0.145745 3 Cl s
35 -0.144706 2 Cl s 43 0.129228 2 Cl py
Vector 18 Occ=2.000000D+00 E=-3.544545D-01
MO Center= 7.7D-02, -9.4D-02, 5.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.315382 3 Cl py 45 -0.283021 2 Cl px
46 0.233093 2 Cl py 86 0.200168 3 Cl py
74 -0.190276 3 Cl py 48 -0.186355 2 Cl px
36 0.170313 2 Cl px 84 -0.167824 3 Cl pz
82 -0.160760 3 Cl px 37 -0.141686 2 Cl py
Vector 19 Occ=2.000000D+00 E=-3.535505D-01
MO Center= 1.1D-01, -1.3D-01, 7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.363447 3 Cl pz 47 0.358140 2 Cl pz
87 -0.228857 3 Cl pz 50 0.225541 2 Cl pz
75 0.219281 3 Cl pz 38 -0.216065 2 Cl pz
46 0.203830 2 Cl py 83 -0.194758 3 Cl py
81 -0.162137 3 Cl pz 44 0.159761 2 Cl pz
Vector 20 Occ=2.000000D+00 E=-3.357261D-01
MO Center= 9.1D-02, -1.1D-01, 6.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.424456 2 Cl px 83 0.365339 3 Cl py
48 0.274676 2 Cl px 36 -0.253399 2 Cl px
86 0.240465 3 Cl py 74 -0.217075 3 Cl py
84 -0.202263 3 Cl pz 42 0.187419 2 Cl px
80 0.160338 3 Cl py 87 -0.133148 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.262030D-01
MO Center= -1.6D-02, 1.8D-02, -9.9D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.331043 2 Cl pz 84 0.330994 3 Cl pz
50 0.220348 2 Cl pz 87 0.220350 3 Cl pz
38 -0.197087 2 Cl pz 75 -0.197036 3 Cl pz
46 0.184260 2 Cl py 83 0.183893 3 Cl py
44 0.146315 2 Cl pz 81 0.146266 3 Cl pz
Vector 22 Occ=0.000000D+00 E=-1.642308D-02
MO Center= -2.4D-01, 2.9D-01, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.001508 1 C s 51 -1.607865 2 Cl s
88 -1.605108 3 Cl s 10 0.979530 1 C s
89 0.631519 3 Cl px 107 -0.622096 4 H s
117 -0.612229 5 H s 16 -0.502239 1 C py
53 -0.483625 2 Cl py 15 0.405634 1 C px
Vector 23 Occ=0.000000D+00 E= 8.104531D-03
MO Center= -4.3D-01, 4.8D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.777187 1 C s 107 -1.623740 4 H s
117 -1.619224 5 H s 16 0.723608 1 C py
15 -0.553332 1 C px 17 -0.402364 1 C pz
89 -0.366053 3 Cl px 53 0.285624 2 Cl py
51 0.276215 2 Cl s 106 -0.275177 4 H s
Vector 24 Occ=0.000000D+00 E= 1.727606D-02
MO Center= 7.5D-02, -3.9D-02, 2.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.997552 2 Cl s 88 -2.004601 3 Cl s
15 1.526930 1 C px 89 1.052710 3 Cl px
16 0.930887 1 C py 53 0.893609 2 Cl py
17 -0.510134 1 C pz 54 -0.497910 2 Cl pz
11 0.312950 1 C px 72 -0.241152 3 Cl s
Vector 25 Occ=0.000000D+00 E= 3.573450D-02
MO Center= -8.8D-01, 1.1D+00, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.665821 4 H s 117 -3.660988 5 H s
17 1.974091 1 C pz 16 1.100899 1 C py
54 -0.478934 2 Cl pz 91 -0.473608 3 Cl pz
106 0.270943 4 H s 116 -0.267130 5 H s
53 -0.263735 2 Cl py 90 -0.262665 3 Cl py
Vector 26 Occ=0.000000D+00 E= 5.355287D-02
MO Center= 7.1D-02, -9.8D-02, 5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.671119 1 C s 51 -2.561684 2 Cl s
88 -2.568481 3 Cl s 10 -1.520239 1 C s
117 -1.322438 5 H s 107 -1.292122 4 H s
89 1.281960 3 Cl px 53 -1.131768 2 Cl py
16 -0.912500 1 C py 15 0.748314 1 C px
Vector 27 Occ=0.000000D+00 E= 6.832885D-02
MO Center= -4.8D-01, 5.9D-01, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.923612 2 Cl s 88 -0.913519 3 Cl s
15 0.876200 1 C px 52 0.800848 2 Cl px
89 0.699429 3 Cl px 11 -0.640821 1 C px
85 -0.620713 3 Cl px 16 0.542244 1 C py
90 0.522797 3 Cl py 35 -0.453682 2 Cl s
Vector 28 Occ=0.000000D+00 E= 8.338815D-02
MO Center= -2.4D-01, 2.9D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.129596 1 C s 51 -4.855444 2 Cl s
88 -4.863158 3 Cl s 16 -2.752183 1 C py
15 2.221654 1 C px 17 1.531654 1 C pz
52 -0.818018 2 Cl px 90 0.613116 3 Cl py
89 0.486132 3 Cl px 85 0.453391 3 Cl px
Vector 29 Occ=0.000000D+00 E= 9.488421D-02
MO Center= 3.0D-02, -3.0D-02, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -1.055769 3 Cl px 15 0.992183 1 C px
53 -0.896341 2 Cl py 88 -0.664193 3 Cl s
85 0.609335 3 Cl px 51 0.589402 2 Cl s
16 0.580322 1 C py 49 0.556600 2 Cl py
54 0.548394 2 Cl pz 50 -0.329051 2 Cl pz
Vector 30 Occ=0.000000D+00 E= 9.644150D-02
MO Center= 2.7D-02, -5.5D-02, 2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.280093 4 H s 117 -2.278761 5 H s
91 1.120164 3 Cl pz 54 1.114083 2 Cl pz
53 0.649422 2 Cl py 90 0.611886 3 Cl py
87 -0.467302 3 Cl pz 50 -0.458278 2 Cl pz
49 -0.275927 2 Cl py 86 -0.249860 3 Cl py
Vector 31 Occ=0.000000D+00 E= 9.850069D-02
MO Center= 1.4D-01, -1.5D-01, 7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -1.214879 3 Cl pz 54 1.193712 2 Cl pz
53 0.673571 2 Cl py 90 -0.665252 3 Cl py
87 0.439839 3 Cl pz 50 -0.431964 2 Cl pz
49 -0.245447 2 Cl py 86 0.242430 3 Cl py
81 0.063032 3 Cl pz 75 -0.062435 3 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.015776D-01
MO Center= -1.8D-01, 2.5D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.833155 1 C s 10 -1.565677 1 C s
117 -1.552382 5 H s 107 -1.531474 4 H s
52 -1.364037 2 Cl px 90 1.012461 3 Cl py
88 -0.933634 3 Cl s 51 -0.928444 2 Cl s
89 0.836423 3 Cl px 48 0.630227 2 Cl px
Vector 33 Occ=0.000000D+00 E= 1.320013D-01
MO Center= 3.4D-01, -4.3D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.450004 1 C px 52 -1.986441 2 Cl px
90 -1.834279 3 Cl py 16 1.505612 1 C py
91 1.016081 3 Cl pz 17 -0.834160 1 C pz
51 0.809122 2 Cl s 88 -0.725114 3 Cl s
53 0.592676 2 Cl py 11 -0.418960 1 C px
Vector 34 Occ=0.000000D+00 E= 1.360509D-01
MO Center= -9.8D-01, 1.2D+00, -6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.625620 1 C s 107 -4.053425 4 H s
117 -4.044907 5 H s 16 1.676439 1 C py
10 -1.546386 1 C s 35 -1.317917 2 Cl s
72 -1.320117 3 Cl s 15 -1.308066 1 C px
17 -0.919829 1 C pz 116 -0.507294 5 H s
Vector 35 Occ=0.000000D+00 E= 1.473327D-01
MO Center= 1.4D-02, -1.7D-02, 4.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.714948 1 C s 51 -12.419203 2 Cl s
88 -12.419873 3 Cl s 89 4.447589 3 Cl px
53 -3.587576 2 Cl py 16 -2.902796 1 C py
15 2.348079 1 C px 54 1.994431 2 Cl pz
107 -1.908238 4 H s 35 1.888158 2 Cl s
Vector 36 Occ=0.000000D+00 E= 1.489670D-01
MO Center= -1.4D-01, 1.7D-01, -9.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.944174 1 C pz 107 6.251947 4 H s
117 -6.255873 5 H s 16 3.832723 1 C py
106 1.709611 4 H s 116 -1.715421 5 H s
91 -1.433290 3 Cl pz 54 -1.424327 2 Cl pz
53 -0.810290 2 Cl py 90 -0.792175 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.662351D-01
MO Center= -8.3D-01, 1.0D+00, -5.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -2.855080 5 H s 107 2.807748 4 H s
106 -2.182329 4 H s 116 2.163300 5 H s
13 -1.569489 1 C pz 12 -0.872596 1 C py
115 0.527732 5 H s 105 -0.524970 4 H s
17 0.460705 1 C pz 9 -0.267999 1 C pz
Vector 38 Occ=0.000000D+00 E= 1.798446D-01
MO Center= -3.8D-01, 4.7D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.213030 2 Cl s 88 -12.194357 3 Cl s
15 6.670132 1 C px 16 4.130679 1 C py
89 4.104555 3 Cl px 53 3.618517 2 Cl py
35 -2.945209 2 Cl s 72 2.945804 3 Cl s
17 -2.285379 1 C pz 54 -2.010441 2 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.586485D-01
MO Center= -6.2D-01, 7.7D-01, -4.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.584259 1 C s 51 -12.249068 2 Cl s
88 -12.261245 3 Cl s 106 -5.105522 4 H s
116 -5.110307 5 H s 10 4.247776 1 C s
107 -3.715862 4 H s 117 -3.711653 5 H s
89 2.970378 3 Cl px 16 -2.432754 1 C py
Vector 40 Occ=0.000000D+00 E= 3.452677D-01
MO Center= 8.0D-02, -1.0D-01, 5.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.758936 1 C s 51 -6.856772 2 Cl s
88 -6.860936 3 Cl s 89 2.470034 3 Cl px
106 -2.279970 4 H s 116 -2.276814 5 H s
53 -2.025620 2 Cl py 35 1.637422 2 Cl s
72 1.634312 3 Cl s 16 -1.322138 1 C py
Vector 41 Occ=0.000000D+00 E= 3.535298D-01
MO Center= -8.0D-02, 9.3D-02, -5.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.635515 3 Cl dxz 65 0.419193 2 Cl dyz
99 0.351791 3 Cl dxy 64 0.337099 2 Cl dyy
66 -0.335679 2 Cl dzz 26 -0.303015 1 C dxz
50 -0.177762 2 Cl pz 87 0.175292 3 Cl pz
94 0.169622 3 Cl dxz 25 -0.167650 1 C dxy
Vector 42 Occ=0.000000D+00 E= 3.801748D-01
MO Center= -3.4D-03, -1.3D-02, 6.9D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.901818 2 Cl s 72 -1.891789 3 Cl s
89 -1.435624 3 Cl px 85 1.405677 3 Cl px
52 -1.196146 2 Cl px 51 -1.148783 2 Cl s
88 1.152864 3 Cl s 49 1.066159 2 Cl py
53 -0.966359 2 Cl py 48 0.815508 2 Cl px
Vector 43 Occ=0.000000D+00 E= 3.961668D-01
MO Center= -1.3D-01, 1.7D-01, -9.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.928864 1 C pz 106 2.480597 4 H s
116 -2.476003 5 H s 16 2.176278 1 C py
107 1.979359 4 H s 117 -1.975568 5 H s
54 -1.253088 2 Cl pz 91 -1.255980 3 Cl pz
105 -0.843524 4 H s 115 0.842353 5 H s
Vector 44 Occ=0.000000D+00 E= 4.077692D-01
MO Center= -1.8D-01, 2.2D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.772938 1 C s 14 3.771067 1 C s
6 -3.110846 1 C s 106 -2.023398 4 H s
116 -2.021157 5 H s 72 -2.009305 3 Cl s
35 -1.999270 2 Cl s 29 -1.710959 1 C dzz
27 -1.675942 1 C dyy 24 -1.580505 1 C dxx
Vector 45 Occ=0.000000D+00 E= 4.239088D-01
MO Center= 6.7D-02, -2.9D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.011812 1 C s 14 -3.496038 1 C s
85 1.849657 3 Cl px 49 -1.749450 2 Cl py
6 -1.454153 1 C s 89 -1.016131 3 Cl px
50 0.974047 2 Cl pz 53 0.963428 2 Cl py
35 -0.947689 2 Cl s 107 0.906673 4 H s
Vector 46 Occ=0.000000D+00 E= 4.255811D-01
MO Center= 2.0D-01, -2.8D-02, 1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.789933 1 C px 85 1.725850 3 Cl px
49 1.148680 2 Cl py 12 1.052869 1 C py
72 -0.831401 3 Cl s 35 0.697410 2 Cl s
48 0.691128 2 Cl px 50 -0.638510 2 Cl pz
102 -0.600561 3 Cl dyz 13 -0.584050 1 C pz
Vector 47 Occ=0.000000D+00 E= 4.423758D-01
MO Center= 1.5D-02, 4.3D-04, 2.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.473478 1 C pz 107 2.146813 4 H s
117 -2.148820 5 H s 16 1.379869 1 C py
106 1.090343 4 H s 116 -1.092484 5 H s
63 -0.798705 2 Cl dxz 102 0.513785 3 Cl dyz
62 -0.442770 2 Cl dxy 101 0.411689 3 Cl dyy
Vector 48 Occ=0.000000D+00 E= 4.498599D-01
MO Center= 5.6D-02, -8.5D-02, 4.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -1.046607 3 Cl pz 50 1.033725 2 Cl pz
54 -0.808753 2 Cl pz 91 0.806021 3 Cl pz
63 -0.674853 2 Cl dxz 49 0.573622 2 Cl py
86 -0.566551 3 Cl py 53 -0.440526 2 Cl py
84 0.439424 3 Cl pz 47 -0.433762 2 Cl pz
Vector 49 Occ=0.000000D+00 E= 4.506966D-01
MO Center= 3.4D-01, -4.7D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.873943 1 C s 88 -4.123517 3 Cl s
51 -4.093907 2 Cl s 10 3.270554 1 C s
72 2.357799 3 Cl s 35 2.334614 2 Cl s
89 1.423158 3 Cl px 48 1.284956 2 Cl px
52 -1.279820 2 Cl px 6 -1.211495 1 C s
Vector 50 Occ=0.000000D+00 E= 4.518950D-01
MO Center= 2.8D-01, -3.0D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.368942 3 Cl py 90 -1.233589 3 Cl py
49 -1.160390 2 Cl py 48 1.148148 2 Cl px
51 1.121705 2 Cl s 15 1.053404 1 C px
53 1.050795 2 Cl py 52 -1.044860 2 Cl px
88 -1.002192 3 Cl s 85 -0.875328 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.573062D-01
MO Center= 5.6D-02, -7.5D-02, 3.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.437035 2 Cl pz 87 1.441402 3 Cl pz
106 -1.391641 4 H s 116 1.390312 5 H s
13 -1.280839 1 C pz 107 -1.235017 4 H s
117 1.235269 5 H s 17 -1.115224 1 C pz
49 0.808594 2 Cl py 86 0.795126 3 Cl py
Vector 52 Occ=0.000000D+00 E= 4.967571D-01
MO Center= -1.9D-01, 2.4D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.639357 1 C s 51 -4.640441 2 Cl s
88 -4.567147 3 Cl s 10 4.384259 1 C s
35 2.890524 2 Cl s 72 2.844355 3 Cl s
6 -1.784975 1 C s 89 1.295668 3 Cl px
34 -1.254960 2 Cl s 71 -1.236611 3 Cl s
Vector 53 Occ=0.000000D+00 E= 4.983875D-01
MO Center= 1.4D-01, -1.7D-01, 9.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.045225 2 Cl pz 87 -1.040961 3 Cl pz
63 0.668761 2 Cl dxz 54 -0.663912 2 Cl pz
91 0.664013 3 Cl pz 86 -0.583758 3 Cl py
49 0.575868 2 Cl py 47 -0.475943 2 Cl pz
84 0.474798 3 Cl pz 102 0.384924 3 Cl dyz
Vector 54 Occ=0.000000D+00 E= 5.035413D-01
MO Center= 2.2D-02, -2.3D-02, 7.7D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -5.085362 3 Cl s 51 5.029425 2 Cl s
72 2.863121 3 Cl s 35 -2.826732 2 Cl s
15 1.775822 1 C px 11 1.532125 1 C px
89 1.334577 3 Cl px 71 -1.195187 3 Cl s
34 1.178694 2 Cl s 53 1.101049 2 Cl py
Vector 55 Occ=0.000000D+00 E= 5.426205D-01
MO Center= -8.9D-01, 1.1D+00, -6.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.024789 1 C s 14 -5.850507 1 C s
6 -2.910954 1 C s 35 2.673544 2 Cl s
72 2.685740 3 Cl s 107 2.405175 4 H s
117 2.401035 5 H s 24 -1.793275 1 C dxx
27 -1.556284 1 C dyy 12 1.478816 1 C py
Vector 56 Occ=0.000000D+00 E= 5.553263D-01
MO Center= -5.6D-01, 6.9D-01, -4.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.348365 1 C s 14 12.593707 1 C s
35 -6.259898 2 Cl s 72 -6.264845 3 Cl s
106 -5.075306 4 H s 116 -5.009692 5 H s
6 -3.989536 1 C s 51 -3.226412 2 Cl s
88 -3.227044 3 Cl s 24 -2.181791 1 C dxx
Vector 57 Occ=0.000000D+00 E= 5.634159D-01
MO Center= -7.1D-01, 8.9D-01, -4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -3.243038 5 H s 13 3.190912 1 C pz
106 3.137705 4 H s 107 -2.212831 4 H s
117 2.191270 5 H s 12 1.777142 1 C py
105 0.937501 4 H s 115 -0.933234 5 H s
26 -0.817008 1 C dxz 28 0.703335 1 C dyz
Vector 58 Occ=0.000000D+00 E= 6.066017D-01
MO Center= -5.5D-03, 5.4D-03, -3.4D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.668319 2 Cl s 72 -7.657497 3 Cl s
51 -5.633337 2 Cl s 88 5.636033 3 Cl s
34 -2.785428 2 Cl s 71 2.781945 3 Cl s
15 -2.617250 1 C px 89 -1.863513 3 Cl px
64 -1.674181 2 Cl dyy 98 1.676845 3 Cl dxx
Vector 59 Occ=0.000000D+00 E= 6.776576D-01
MO Center= -1.6D-01, 1.8D-01, -1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.459136 2 Cl s 72 -4.354877 3 Cl s
51 -3.438234 2 Cl s 88 3.281063 3 Cl s
15 -2.182054 1 C px 11 2.022995 1 C px
34 -1.455351 2 Cl s 71 1.424718 3 Cl s
16 -1.377421 1 C py 12 1.277347 1 C py
Vector 60 Occ=0.000000D+00 E= 6.804088D-01
MO Center= -1.5D-01, 2.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.275793 1 C s 88 -7.178458 3 Cl s
10 -7.113970 1 C s 51 -7.094218 2 Cl s
72 4.562563 3 Cl s 35 4.451066 2 Cl s
6 3.343113 1 C s 106 -2.430162 4 H s
116 -2.431412 5 H s 29 1.991515 1 C dzz
Vector 61 Occ=0.000000D+00 E= 7.450244D-01
MO Center= -2.5D-01, 3.0D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.021064 1 C pz 17 -1.705830 1 C pz
107 -1.320008 4 H s 117 1.319040 5 H s
105 1.184631 4 H s 115 -1.183261 5 H s
12 1.117114 1 C py 16 -0.943968 1 C py
100 0.836733 3 Cl dxz 50 -0.698529 2 Cl pz
Vector 62 Occ=0.000000D+00 E= 7.659098D-01
MO Center= -4.7D-01, 5.9D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.572881 3 Cl dxz 111 -0.534217 4 H px
121 0.534081 5 H px 87 -0.518361 3 Cl pz
50 0.510842 2 Cl pz 65 0.354192 2 Cl dyz
112 -0.328438 4 H py 122 0.330018 5 H py
99 0.318453 3 Cl dxy 86 -0.288511 3 Cl py
Vector 63 Occ=0.000000D+00 E= 8.288169D-01
MO Center= 1.8D-02, -2.7D-02, 1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.097368 2 Cl s 72 -6.065071 3 Cl s
34 -2.452005 2 Cl s 51 -2.430336 2 Cl s
71 2.440664 3 Cl s 88 2.407322 3 Cl s
103 1.651058 3 Cl dzz 85 1.592950 3 Cl px
66 -1.523203 2 Cl dzz 101 1.523342 3 Cl dyy
Vector 64 Occ=0.000000D+00 E= 8.556536D-01
MO Center= -3.3D-03, 9.8D-03, -5.4D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.069563 1 C s 10 -9.242690 1 C s
35 7.913701 2 Cl s 72 7.934969 3 Cl s
51 -4.548710 2 Cl s 88 -4.557752 3 Cl s
34 -2.774613 2 Cl s 71 -2.783033 3 Cl s
85 -2.058937 3 Cl px 89 1.969934 3 Cl px
Vector 65 Occ=0.000000D+00 E= 1.019701D+00
MO Center= -2.6D-01, 3.2D-01, -1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.371787 1 C py 35 1.970343 2 Cl s
72 1.971197 3 Cl s 11 -1.900259 1 C px
14 1.697160 1 C s 10 -1.424164 1 C s
13 -1.267382 1 C pz 51 -1.243032 2 Cl s
88 -1.242760 3 Cl s 99 0.949381 3 Cl dxy
Vector 66 Occ=0.000000D+00 E= 1.026741D+00
MO Center= -5.1D-01, 6.4D-01, -3.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.029887 1 C pz 12 1.644321 1 C py
105 1.139762 4 H s 115 -1.116257 5 H s
106 0.977252 4 H s 116 -0.964977 5 H s
112 -0.842803 4 H py 123 -0.764279 5 H pz
100 0.720044 3 Cl dxz 87 -0.613738 3 Cl pz
Vector 67 Occ=0.000000D+00 E= 1.084707D+00
MO Center= -4.3D-01, 5.3D-01, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.599206 4 H s 115 -2.600939 5 H s
13 2.142640 1 C pz 26 -1.770801 1 C dxz
17 -1.722945 1 C pz 28 1.514628 1 C dyz
27 1.210617 1 C dyy 29 -1.213120 1 C dzz
12 1.189149 1 C py 107 -1.177281 4 H s
Vector 68 Occ=0.000000D+00 E= 1.137175D+00
MO Center= -6.9D-01, 8.5D-01, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.320344 1 C px 24 -1.028414 1 C dxx
111 -1.032100 4 H px 121 -1.030703 5 H px
28 -0.889597 1 C dyz 12 0.784828 1 C py
27 0.760600 1 C dyy 51 -0.649721 2 Cl s
25 0.645034 1 C dxy 122 -0.639442 5 H py
Vector 69 Occ=0.000000D+00 E= 1.154038D+00
MO Center= -3.5D-01, 4.3D-01, -2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.427308 1 C s 35 -4.593033 2 Cl s
72 -4.592594 3 Cl s 14 3.966093 1 C s
29 -3.311038 1 C dzz 6 -3.245402 1 C s
28 -2.215525 1 C dyz 12 -2.118815 1 C py
105 2.001874 4 H s 115 2.005849 5 H s
Vector 70 Occ=0.000000D+00 E= 1.250923D+00
MO Center= -4.2D-01, 5.2D-01, -2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.608135 2 Cl s 72 -4.609825 3 Cl s
11 4.352796 1 C px 12 2.692170 1 C py
85 1.631736 3 Cl px 24 1.604043 1 C dxx
13 -1.493558 1 C pz 49 1.449047 2 Cl py
28 1.358848 1 C dyz 51 -1.304298 2 Cl s
Vector 71 Occ=0.000000D+00 E= 1.271656D+00
MO Center= -4.6D-01, 5.6D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.522670 1 C dxz 25 1.402867 1 C dxy
28 1.091201 1 C dyz 121 -0.923386 5 H px
111 0.917717 4 H px 27 0.865301 1 C dyy
29 -0.869064 1 C dzz 100 0.818025 3 Cl dxz
112 0.570070 4 H py 122 -0.565422 5 H py
Vector 72 Occ=0.000000D+00 E= 1.314744D+00
MO Center= -5.3D-01, 6.6D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.253959 1 C dyz 25 2.044738 1 C dxy
10 1.497580 1 C s 112 1.334611 4 H py
123 -1.160630 5 H pz 26 -1.134907 1 C dxz
12 -1.067952 1 C py 35 -1.037145 2 Cl s
72 -1.036634 3 Cl s 11 0.861757 1 C px
Vector 73 Occ=0.000000D+00 E= 1.420853D+00
MO Center= -6.8D-01, 8.4D-01, -4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.537473 4 H s 115 -3.513233 5 H s
13 3.394324 1 C pz 106 2.381740 4 H s
116 -2.366676 5 H s 113 2.156418 4 H pz
9 1.979765 1 C pz 12 1.871927 1 C py
122 1.842308 5 H py 26 -1.779652 1 C dxz
Vector 74 Occ=0.000000D+00 E= 1.446301D+00
MO Center= -3.2D-01, 3.9D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.227613 1 C s 14 -7.478997 1 C s
6 -6.939132 1 C s 29 -5.592571 1 C dzz
27 -5.035437 1 C dyy 24 -4.567962 1 C dxx
115 3.299130 5 H s 105 3.279236 4 H s
113 1.966979 4 H pz 122 -1.628836 5 H py
Vector 75 Occ=0.000000D+00 E= 1.515571D+00
MO Center= -7.9D-01, 9.8D-01, -5.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.152333 1 C s 14 6.720670 1 C s
106 -3.207955 4 H s 116 -3.214720 5 H s
51 -2.902673 2 Cl s 88 -2.904299 3 Cl s
24 -2.357636 1 C dxx 105 -1.898772 4 H s
115 -1.907769 5 H s 12 1.764632 1 C py
Vector 76 Occ=0.000000D+00 E= 1.747446D+00
MO Center= 1.4D-01, -1.8D-01, 9.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.226808 2 Cl s 72 -11.206255 3 Cl s
51 -4.550046 2 Cl s 88 4.541903 3 Cl s
64 -3.583047 2 Cl dyy 66 -3.572598 2 Cl dzz
98 3.568919 3 Cl dxx 103 3.553691 3 Cl dzz
61 -3.520259 2 Cl dxx 101 3.534967 3 Cl dyy
Vector 77 Occ=0.000000D+00 E= 1.792358D+00
MO Center= 1.1D-01, -1.4D-01, 7.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.481136 2 Cl s 72 11.499949 3 Cl s
14 7.617866 1 C s 10 -7.478535 1 C s
51 -4.427833 2 Cl s 88 -4.435549 3 Cl s
6 3.952057 1 C s 98 -3.704715 3 Cl dxx
64 -3.612706 2 Cl dyy 61 -3.501055 2 Cl dxx
Vector 78 Occ=0.000000D+00 E= 2.257464D+00
MO Center= 1.2D-01, -1.5D-01, 8.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.433982 2 Cl px 42 1.313456 2 Cl px
83 -1.285030 3 Cl py 80 1.195243 3 Cl py
48 0.896632 2 Cl px 86 0.844063 3 Cl py
84 0.713554 3 Cl pz 81 -0.663688 3 Cl pz
51 0.594398 2 Cl s 88 -0.594947 3 Cl s
Vector 79 Occ=0.000000D+00 E= 2.269677D+00
MO Center= 5.6D-02, -6.9D-02, 3.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -1.229875 2 Cl pz 84 -1.229076 3 Cl pz
44 1.138738 2 Cl pz 81 1.138039 3 Cl pz
107 -0.949131 4 H s 117 0.949112 5 H s
17 -0.697856 1 C pz 50 0.685255 2 Cl pz
46 -0.681627 2 Cl py 83 -0.682208 3 Cl py
Vector 80 Occ=0.000000D+00 E= 2.313750D+00
MO Center= 1.2D-01, -1.5D-01, 8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.228339 2 Cl px 83 1.184368 3 Cl py
42 1.138474 2 Cl px 80 -1.083913 3 Cl py
14 1.000663 1 C s 48 0.699960 2 Cl px
86 -0.673043 3 Cl py 84 -0.654911 3 Cl pz
81 0.599422 3 Cl pz 46 0.510597 2 Cl py
Vector 81 Occ=0.000000D+00 E= 2.325343D+00
MO Center= 1.9D-01, -2.3D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.314491 2 Cl pz 84 -1.315904 3 Cl pz
44 -1.164601 2 Cl pz 81 1.165917 3 Cl pz
50 -0.762809 2 Cl pz 87 0.763709 3 Cl pz
46 0.729369 2 Cl py 83 -0.728133 3 Cl py
43 -0.646263 2 Cl py 80 0.645101 3 Cl py
Vector 82 Occ=0.000000D+00 E= 2.360497D+00
MO Center= 8.1D-02, -1.0D-01, 5.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.483541 3 Cl px 46 1.265736 2 Cl py
79 -1.176708 3 Cl px 43 -1.008473 2 Cl py
11 0.940990 1 C px 47 -0.701311 2 Cl pz
85 -0.625934 3 Cl px 12 0.581851 1 C py
44 0.558708 2 Cl pz 15 -0.538524 1 C px
Vector 83 Occ=0.000000D+00 E= 2.375935D+00
MO Center= 1.4D-01, -1.7D-01, 9.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.951911 3 Cl dyz 59 0.675381 2 Cl dyz
102 -0.632327 3 Cl dyz 46 -0.517335 2 Cl py
83 -0.516889 3 Cl py 60 0.511783 2 Cl dzz
105 -0.507465 4 H s 55 -0.494618 2 Cl dxx
25 0.447294 1 C dxy 97 0.446397 3 Cl dzz
Vector 84 Occ=0.000000D+00 E= 2.376241D+00
MO Center= 1.1D-01, -1.3D-01, 7.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -1.081380 5 H s 105 1.024735 4 H s
57 -0.911561 2 Cl dxz 17 -0.892273 1 C pz
96 0.683471 3 Cl dyz 116 0.641128 5 H s
106 -0.610158 4 H s 63 0.592475 2 Cl dxz
13 0.538798 1 C pz 16 -0.512502 1 C py
Vector 85 Occ=0.000000D+00 E= 2.388790D+00
MO Center= 6.2D-02, -8.2D-02, 4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.091437 2 Cl dxz 63 -0.698597 2 Cl dxz
96 0.678788 3 Cl dyz 56 0.606765 2 Cl dxy
95 0.544498 3 Cl dyy 97 -0.544020 3 Cl dzz
102 -0.442189 3 Cl dyz 47 0.427701 2 Cl pz
84 -0.428009 3 Cl pz 62 -0.388469 2 Cl dxy
Vector 86 Occ=0.000000D+00 E= 2.399657D+00
MO Center= 1.0D-01, -1.2D-01, 6.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.072241 3 Cl dyz 102 -0.717175 3 Cl dyz
56 -0.661641 2 Cl dxy 59 -0.663103 2 Cl dyz
51 -0.540556 2 Cl s 88 0.540605 3 Cl s
62 0.519443 2 Cl dxy 55 0.437668 2 Cl dxx
60 -0.431573 2 Cl dzz 65 0.392408 2 Cl dyz
Vector 87 Occ=0.000000D+00 E= 2.442434D+00
MO Center= -3.2D-02, 4.1D-02, -2.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.364677 1 C s 35 -2.430442 2 Cl s
72 -2.428426 3 Cl s 14 -2.155621 1 C s
82 -1.225551 3 Cl px 6 -1.163941 1 C s
24 -1.080001 1 C dxx 85 1.021583 3 Cl px
46 1.009591 2 Cl py 79 0.983674 3 Cl px
Vector 88 Occ=0.000000D+00 E= 2.473599D+00
MO Center= 9.8D-02, -1.2D-01, 6.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.173188 3 Cl dxz 100 -0.999932 3 Cl dxz
59 0.676669 2 Cl dyz 93 0.651036 3 Cl dxy
26 -0.617544 1 C dxz 65 -0.578685 2 Cl dyz
99 -0.554875 3 Cl dxy 58 0.542091 2 Cl dyy
60 -0.541976 2 Cl dzz 64 -0.463189 2 Cl dyy
Vector 89 Occ=0.000000D+00 E= 2.545691D+00
MO Center= 6.2D-02, -8.0D-02, 4.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.875207 1 C s 35 -1.233210 2 Cl s
72 -1.232766 3 Cl s 99 0.987922 3 Cl dxy
93 -0.982641 3 Cl dxy 61 0.748490 2 Cl dxx
65 0.715074 2 Cl dyz 14 -0.707363 1 C s
59 -0.706940 2 Cl dyz 25 0.683538 1 C dxy
Vector 90 Occ=0.000000D+00 E= 2.568844D+00
MO Center= -3.0D-02, 3.9D-02, -2.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.105176 3 Cl dxz 105 1.007170 4 H s
115 -1.005220 5 H s 100 -0.970327 3 Cl dxz
106 -0.640885 4 H s 116 0.640460 5 H s
9 0.629868 1 C pz 59 -0.627926 2 Cl dyz
93 0.608567 3 Cl dxy 17 -0.576710 1 C pz
Vector 91 Occ=0.000000D+00 E= 2.569147D+00
MO Center= 7.8D-02, -9.3D-02, 5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.102230 3 Cl dxy 99 -0.946773 3 Cl dxy
11 -0.816940 1 C px 56 -0.793181 2 Cl dxy
62 0.705617 2 Cl dxy 94 -0.606575 3 Cl dxz
48 0.592154 2 Cl px 55 -0.560667 2 Cl dxx
100 0.520932 3 Cl dxz 12 -0.506689 1 C py
Vector 92 Occ=0.000000D+00 E= 2.675270D+00
MO Center= -4.5D-01, 5.6D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.529545 4 H s 115 -2.524358 5 H s
13 2.058840 1 C pz 17 -1.342250 1 C pz
12 1.140602 1 C py 107 -1.011356 4 H s
117 1.009874 5 H s 104 -0.971781 4 H s
114 0.970179 5 H s 113 0.763108 4 H pz
Vector 93 Occ=0.000000D+00 E= 2.681170D+00
MO Center= 1.7D-02, -2.2D-02, 1.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.451167 2 Cl s 72 -4.448614 3 Cl s
11 1.769114 1 C px 103 1.329028 3 Cl dzz
101 1.266933 3 Cl dyy 12 1.094986 1 C py
61 -1.092966 2 Cl dxx 34 -1.083054 2 Cl s
71 1.082347 3 Cl s 66 -1.071977 2 Cl dzz
Vector 94 Occ=0.000000D+00 E= 2.729634D+00
MO Center= -2.9D-01, 3.6D-01, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.174305 1 C s 35 -2.375457 2 Cl s
72 -2.379822 3 Cl s 105 2.098516 4 H s
115 2.103125 5 H s 10 1.860925 1 C s
51 -1.345915 2 Cl s 88 -1.345040 3 Cl s
12 -1.122991 1 C py 6 -0.990587 1 C s
Vector 95 Occ=0.000000D+00 E= 2.927730D+00
MO Center= -3.6D-01, 4.5D-01, -2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -3.282755 1 C s 10 3.201141 1 C s
105 -3.017789 4 H s 115 -3.018548 5 H s
35 -2.689352 2 Cl s 72 -2.690348 3 Cl s
6 2.024123 1 C s 82 1.687403 3 Cl px
24 1.562296 1 C dxx 46 -1.348960 2 Cl py
Vector 96 Occ=0.000000D+00 E= 3.198461D+00
MO Center= -5.4D-01, 6.6D-01, -3.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.574726 4 H s 115 -2.570362 5 H s
13 1.853851 1 C pz 26 -1.134139 1 C dxz
12 1.027253 1 C py 17 -1.001676 1 C pz
28 0.970108 1 C dyz 9 0.788059 1 C pz
27 0.777121 1 C dyy 29 -0.779515 1 C dzz
Vector 97 Occ=0.000000D+00 E= 3.299119D+00
MO Center= -3.9D-01, 4.7D-01, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.183802 1 C px 82 1.937089 3 Cl px
72 -1.813964 3 Cl s 35 1.769597 2 Cl s
7 1.677974 1 C px 46 1.608535 2 Cl py
12 1.315038 1 C py 24 1.212761 1 C dxx
98 -1.036188 3 Cl dxx 28 1.011799 1 C dyz
Vector 98 Occ=0.000000D+00 E= 3.301553D+00
MO Center= -4.7D-01, 5.9D-01, -3.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.985068 4 H s 115 -3.989077 5 H s
6 3.627379 1 C s 29 2.813075 1 C dzz
10 -2.726619 1 C s 14 -2.223385 1 C s
28 1.795571 1 C dyz 8 1.768345 1 C py
27 1.694108 1 C dyy 12 1.579304 1 C py
Vector 99 Occ=0.000000D+00 E= 3.383081D+00
MO Center= -4.8D-01, 5.9D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.633804 1 C dxz 20 -1.280023 1 C dxz
25 0.906518 1 C dxy 19 -0.710174 1 C dxy
28 0.699323 1 C dyz 100 0.587606 3 Cl dxz
27 0.560211 1 C dyy 29 -0.560476 1 C dzz
22 -0.547927 1 C dyz 21 -0.438889 1 C dyy
Vector 100 Occ=0.000000D+00 E= 3.403917D+00
MO Center= -4.5D-01, 5.6D-01, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.658747 1 C s 19 -1.465207 1 C dxy
25 1.472113 1 C dxy 28 1.143841 1 C dyz
20 0.812748 1 C dxz 26 -0.816503 1 C dxz
22 -0.756837 1 C dyz 51 -0.698924 2 Cl s
88 -0.699047 3 Cl s 12 0.664704 1 C py
Vector 101 Occ=0.000000D+00 E= 3.451043D+00
MO Center= -3.9D-01, 4.9D-01, -2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.297045 1 C s 10 -1.554805 1 C s
8 1.420967 1 C py 82 -1.278773 3 Cl px
51 -1.263195 2 Cl s 88 -1.263841 3 Cl s
7 -1.149788 1 C px 106 -1.051190 4 H s
116 -1.050426 5 H s 46 1.013955 2 Cl py
Vector 102 Occ=0.000000D+00 E= 3.502688D+00
MO Center= -3.5D-01, 4.3D-01, -2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.796061 2 Cl s 72 -1.795344 3 Cl s
98 0.974955 3 Cl dxx 18 -0.913909 1 C dxx
64 -0.814159 2 Cl dyy 22 -0.775063 1 C dyz
51 -0.775790 2 Cl s 88 0.774888 3 Cl s
7 -0.703934 1 C px 21 0.698906 1 C dyy
Vector 103 Occ=0.000000D+00 E= 3.542810D+00
MO Center= -4.8D-01, 5.9D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.684562 4 H s 115 -3.684742 5 H s
9 3.300897 1 C pz 13 2.430468 1 C pz
8 1.831427 1 C py 113 1.640935 4 H pz
26 -1.537645 1 C dxz 122 1.491261 5 H py
12 1.348494 1 C py 28 1.316811 1 C dyz
Vector 104 Occ=0.000000D+00 E= 3.882995D+00
MO Center= -7.9D-01, 9.7D-01, -5.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.776835 4 H py 120 0.711201 5 H pz
13 0.694888 1 C pz 123 -0.634306 5 H pz
112 -0.623712 4 H py 108 -0.444827 4 H px
118 0.444565 5 H px 106 0.440278 4 H s
116 -0.440960 5 H s 9 -0.428171 1 C pz
Vector 105 Occ=0.000000D+00 E= 3.960013D+00
MO Center= -7.2D-01, 8.9D-01, -5.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.801970 1 C dxz 20 0.768819 1 C dxz
108 0.645877 4 H px 118 -0.644486 5 H px
111 -0.577039 4 H px 121 0.575718 5 H px
25 -0.444914 1 C dxy 19 0.426587 1 C dxy
109 0.399148 4 H py 119 -0.398062 5 H py
Vector 106 Occ=0.000000D+00 E= 4.054790D+00
MO Center= -7.7D-01, 9.6D-01, -5.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.305491 1 C px 12 0.809491 1 C py
108 0.750643 4 H px 118 0.751829 5 H px
111 -0.715776 4 H px 121 -0.716813 5 H px
34 -0.687419 2 Cl s 71 0.686243 3 Cl s
35 0.560556 2 Cl s 72 -0.557832 3 Cl s
Vector 107 Occ=0.000000D+00 E= 4.092557D+00
MO Center= -7.2D-01, 8.9D-01, -4.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.531729 1 C s 12 0.933476 1 C py
11 -0.758241 1 C px 109 0.734220 4 H py
112 -0.737112 4 H py 120 -0.731257 5 H pz
123 0.717368 5 H pz 25 -0.609495 1 C dxy
19 0.555881 1 C dxy 51 -0.554011 2 Cl s
Vector 108 Occ=0.000000D+00 E= 4.485711D+00
MO Center= 6.1D-04, -3.0D-03, 1.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.661211 2 Cl s 72 7.652681 3 Cl s
14 4.723271 1 C s 34 4.466642 2 Cl s
71 4.461517 3 Cl s 98 -3.061538 3 Cl dxx
64 -2.998812 2 Cl dyy 61 -2.947050 2 Cl dxx
66 -2.925289 2 Cl dzz 10 -2.901958 1 C s
Vector 109 Occ=0.000000D+00 E= 4.557196D+00
MO Center= 1.1D-01, -1.3D-01, 7.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.108547 2 Cl s 72 -8.116673 3 Cl s
34 4.736455 2 Cl s 71 -4.741321 3 Cl s
101 3.085886 3 Cl dyy 103 3.097303 3 Cl dzz
61 -3.055289 2 Cl dxx 66 -3.062159 2 Cl dzz
64 -2.978639 2 Cl dyy 98 2.922411 3 Cl dxx
Vector 110 Occ=0.000000D+00 E= 4.629663D+00
MO Center= -5.6D-01, 6.9D-01, -3.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.272556 1 C s 35 -2.682717 2 Cl s
72 -2.682144 3 Cl s 10 2.030864 1 C s
34 -1.928008 2 Cl s 71 -1.927943 3 Cl s
106 -1.190467 4 H s 116 -1.190367 5 H s
101 1.082588 3 Cl dyy 103 1.078786 3 Cl dzz
Vector 111 Occ=0.000000D+00 E= 5.029774D+00
MO Center= -6.6D-01, 8.2D-01, -4.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.298291 1 C pz 105 1.067996 4 H s
115 -1.067859 5 H s 110 0.888123 4 H pz
20 -0.787292 1 C dxz 119 0.743289 5 H py
8 0.720192 1 C py 22 0.674335 1 C dyz
106 -0.602226 4 H s 116 0.602959 5 H s
Vector 112 Occ=0.000000D+00 E= 8.722496D+00
MO Center= -4.4D-01, 5.5D-01, -3.0D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.749562 1 C s 6 6.323093 1 C s
18 -3.201475 1 C dxx 21 -3.201205 1 C dyy
23 -3.201099 1 C dzz 24 -2.703143 1 C dxx
27 -2.695092 1 C dyy 29 -2.686264 1 C dzz
2 -1.824949 1 C s 35 -1.205159 2 Cl s
Vector 113 Occ=0.000000D+00 E= 1.434358D+01
MO Center= 1.2D-01, -1.5D-01, 8.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.455416 2 Cl s 35 3.452481 2 Cl s
71 3.452027 3 Cl s 72 3.449045 3 Cl s
32 -2.223074 2 Cl s 69 -2.220888 3 Cl s
55 -1.831007 2 Cl dxx 58 -1.832953 2 Cl dyy
60 -1.831790 2 Cl dzz 92 -1.832760 3 Cl dxx
Vector 114 Occ=0.000000D+00 E= 1.437439D+01
MO Center= 1.3D-01, -1.5D-01, 8.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.506147 2 Cl s 72 -3.509544 3 Cl s
34 3.458012 2 Cl s 71 -3.461422 3 Cl s
32 -2.222137 2 Cl s 69 2.224320 3 Cl s
55 -1.841141 2 Cl dxx 58 -1.845406 2 Cl dyy
60 -1.841261 2 Cl dzz 92 1.850054 3 Cl dxx
Vector 115 Occ=0.000000D+00 E= 2.588485D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.315003 2 Cl px 36 2.293031 2 Cl px
77 2.127881 3 Cl py 74 2.107725 3 Cl py
42 -1.627858 2 Cl px 80 -1.496616 3 Cl py
78 -1.180222 3 Cl pz 75 -1.169042 3 Cl pz
45 0.856115 2 Cl px 81 0.830093 3 Cl pz
Vector 116 Occ=0.000000D+00 E= 2.594460D+01
MO Center= 1.2D-01, -1.5D-01, 8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.132286 2 Cl pz 78 2.131944 3 Cl pz
38 2.113303 2 Cl pz 75 2.112964 3 Cl pz
44 -1.506658 2 Cl pz 81 -1.506413 3 Cl pz
40 1.182619 2 Cl py 77 1.182223 3 Cl py
37 1.172090 2 Cl py 74 1.171697 3 Cl py
Vector 117 Occ=0.000000D+00 E= 2.602273D+01
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.136631 2 Cl pz 78 -2.136836 3 Cl pz
38 2.119286 2 Cl pz 75 -2.119489 3 Cl pz
44 -1.521365 2 Cl pz 81 1.521509 3 Cl pz
40 1.184952 2 Cl py 77 -1.185592 3 Cl py
37 1.175333 2 Cl py 74 -1.175967 3 Cl py
Vector 118 Occ=0.000000D+00 E= 2.605560D+01
MO Center= 1.3D-01, -1.6D-01, 8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.165669 2 Cl px 36 2.148764 2 Cl px
77 -2.116787 3 Cl py 74 -2.100238 3 Cl py
42 -1.545467 2 Cl px 80 1.510308 3 Cl py
78 1.174206 3 Cl pz 75 1.165026 3 Cl pz
40 -0.993399 2 Cl py 37 -0.985571 2 Cl py
Vector 119 Occ=0.000000D+00 E= 2.688150D+01
MO Center= 1.1D-01, -1.3D-01, 7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.502223 3 Cl px 76 2.501488 3 Cl px
37 2.081850 2 Cl py 40 2.081236 2 Cl py
79 -1.924741 3 Cl px 43 -1.601108 2 Cl py
82 1.383281 3 Cl px 38 -1.154704 2 Cl pz
41 -1.154363 2 Cl pz 46 1.147264 2 Cl py
Vector 120 Occ=0.000000D+00 E= 2.730660D+01
MO Center= 1.2D-01, -1.4D-01, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.507110 3 Cl px 76 2.498135 3 Cl px
37 -1.961696 2 Cl py 79 -1.964766 3 Cl px
40 -1.954616 2 Cl py 43 1.538409 2 Cl py
82 1.445184 3 Cl px 36 -1.175666 2 Cl px
39 -1.171641 2 Cl px 46 -1.137946 2 Cl py
Vector 121 Occ=0.000000D+00 E= 3.468488D+01
MO Center= -4.5D-01, 5.6D-01, -3.1D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.127113 1 C s 6 5.234997 1 C s
2 -4.456732 1 C s 24 -3.065759 1 C dxx
27 -2.971766 1 C dyy 29 -2.871598 1 C dzz
18 -2.723856 1 C dxx 21 -2.705616 1 C dyy
23 -2.684537 1 C dzz 1 2.526330 1 C s
Vector 122 Occ=0.000000D+00 E= 2.213350D+02
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399318 2 Cl s 68 1.398955 3 Cl s
32 -1.247570 2 Cl s 69 -1.247246 3 Cl s
30 -1.099842 2 Cl s 67 -1.099557 3 Cl s
35 0.783413 2 Cl s 72 0.783208 3 Cl s
34 0.775459 2 Cl s 71 0.775258 3 Cl s
Vector 123 Occ=0.000000D+00 E= 2.213582D+02
MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399141 2 Cl s 68 -1.399504 3 Cl s
32 -1.248295 2 Cl s 69 1.248619 3 Cl s
30 -1.099595 2 Cl s 67 1.099881 3 Cl s
35 0.788761 2 Cl s 72 -0.788964 3 Cl s
34 0.775143 2 Cl s 71 -0.775345 3 Cl s
center of mass
--------------
x = 0.04076752 y = -0.05041912 z = 0.02796304
moments of inertia (a.u.)
------------------
220.094713556544 -203.582457560851 112.936739233233
-203.582457560851 433.781447653690 88.448607767911
112.936739233233 88.448607767911 544.165251305683
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000
1 1 0 0 -0.503677 -0.251481 -0.251481 -0.000716
1 0 1 0 0.629341 0.314232 0.314232 0.000878
1 0 0 1 -0.350182 -0.174848 -0.174848 -0.000485
2 2 0 0 -24.289665 -105.484847 -105.484847 186.680029
2 1 1 0 -1.500457 -48.710660 -48.710660 95.920863
2 1 0 1 0.833689 27.022878 27.022878 -53.212066
2 0 2 0 -23.125215 -53.958818 -53.958818 84.792421
2 0 1 1 -0.101674 21.873149 21.873149 -43.847973
2 0 0 2 -23.267972 -26.668768 -26.668768 30.069564
Task times cpu: 12.5s wall: 13.0s
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-C1Cl2H2-85432.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 21 is plotted
max element 0.19674294422771169
Task times cpu: 1.1s wall: 1.1s
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-C1Cl2H2-85432.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 22 is plotted
max element 0.32976241192677913
Task times cpu: 1.0s wall: 1.0s
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: 3637 3637 4.40e+06 2.55e+04 5.67e+04 0 0 4.18e+04
number of processes/call 1.02e+00 1.70e+00 1.08e+00 0.00e+00 0.00e+00
bytes total: 3.77e+09 1.01e+08 4.29e+08 0.00e+00 0.00e+00 3.35e+05
bytes remote: 2.16e+09 3.45e+07 1.13e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1392056 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 80136 33194472
maximum total K-bytes 81 33195
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, M. Jacquelin, 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: 357.2s wall: 393.0s
# MYMACHINENAME: Eric Bylaska - we29676.emsl.pnl.gov :MYMACHINENAME
##################### 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.