Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=72845
bylaska@archive.emsl.pnl.gov:chemdb2/80/8/tifany-154279.out00-708983-2022-5-5-8:23:38
argument 1 = /people/bylaska/Work/SNWC/tifany-154279-perm/tifany-154279.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-154279-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-154279-perm
######################### START NWCHEM INPUT DECK - NWJOB 762284 ########################
#
# queue_nwchem_JobId: 62730fd64491e9530c8c3c77
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-154279.nw
#nwchem_output tifany-154279.out00
#nwchem_done tifany-154279.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-154279-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 154279 ########################
#
# NWChemJobId: 627304c5520dd136a3cf5ee3
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed May 4 15:56:40 2022
# - adding tag osmiles:[K+][Cl]:osmiles to input deck.
#
# - pubchem_synonyms = ['potassium chloride', '7447-40-7', 'Sylvite', 'Enseal', 'Muriate of potash', 'Klotrix', 'Slow-K', 'Klor-Con', 'Chlorvescent', 'Kalitabs', 'Kaochlor', 'Neobakasal', 'Potavescent', 'Kloren', 'Pfiklor', 'Rekawan', 'Chloropotassuril',
#
# - queue_number = 154279
# - mformula = Cl1K1
# - name = [K+][Cl]
# - smiles = [K+][Cl]
# - csmiles = Cl[K+]
# - InChI = InChI=1S/ClH.K/h1H;/q;+2/p-1
# - InChIKey = JLNMOJTUVYHFJU-UHFFFAOYSA-M
# - pubchem_cid = 4873
# - pubchem_smiles = [Cl-].[K+]
# - pubchem_iupac = potassium;chloride
# - pubchem_synonym0 = potassium chloride
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - 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
#
#
#
#
#
#
#
# Cl ________________________ K+
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2"
#
#vtag= osmiles:[K+][Cl]:osmiles
echo
start dft-b3lyp-154279
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
K 1.17732 0.05510 0.08276
Cl 3.89416 0.05510 0.08276
end
basis "ao basis" cartesian print
Cl library "6-311++G(2d,2p)"
K library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 2
xc b3lyp
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 2.223000 1.750000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-b3lyp-154279.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
18
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-b3lyp-154279.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
19
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-b3lyp-154279.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
17
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-b3lyp-154279.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
18
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 154279 ########################
# queue_name: nwchem :queue_name
# label:tifany-154279.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-154279 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/OneDrive - PNNL/Projects-OneDrive/Tratnyek/ForTifany/tifany-154279:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 762284 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
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 = node196.local
program = /scratch/nwchem
date = Wed May 4 17:32:23 2022
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-154279-perm/tifany-154279.nw
prefix = dft-b3lyp-154279.
data base = /people/bylaska/Work/SNWC/tifany-154279-perm/dft-b3lyp-154279.db
status = startup
nproc = 48
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 = /people/bylaska/Work/SNWC/tifany-154279-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-154279-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 K 19.0000 -1.28295222 0.00000000 0.00000000
2 Cl 17.0000 1.43388778 0.00000000 0.00000000
Atomic Mass
-----------
K 38.963710
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 62.9128882919
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 2.71684
XYZ format geometry
-------------------
2
geometry
K -1.28295222 0.00000000 0.00000000
Cl 1.43388778 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 K | 5.13408 | 2.71684
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
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 S 4.83000000E-02 1.000000
10 P 4.83000000E-02 1.000000
11 P 1.02387000E+00 1.000000
12 P 3.81368000E-01 1.000000
13 P 1.09437000E-01 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-01 1.000000
K (Potassium)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.82594000E+05 0.000228
1 S 2.73690000E+04 0.001766
1 S 6.22917000E+03 0.009195
1 S 1.76458000E+03 0.037455
1 S 5.77051000E+02 0.122045
1 S 2.10249000E+02 0.298990
2 S 8.26178000E+01 0.405147
2 S 3.32332000E+01 0.292532
3 S 8.10649000E+00 1.000000
4 S 3.33403000E+00 1.000000
5 S 8.45544000E-01 1.000000
6 S 3.28216000E-01 1.000000
7 S 3.64035000E-02 1.000000
8 S 1.76463000E-02 1.000000
9 P 8.91054000E+02 0.002184
9 P 2.11016000E+02 0.017589
9 P 6.76714000E+01 0.081778
10 P 2.52715000E+01 0.245656
10 P 1.01390000E+01 0.433984
10 P 4.20186000E+00 0.362377
11 S 4.70000000E-03 1.000000
12 P 4.70000000E-03 1.000000
13 P 1.62507000E+00 1.000000
14 P 6.43770000E-01 1.000000
15 P 2.46130000E-01 1.000000
16 P 4.54400000E-02 1.000000
17 P 1.61600000E-02 1.000000
18 D 1.33700000E+01 0.031602
18 D 3.42100000E+00 0.156879
18 D 1.06300000E+00 0.390582
19 D 4.58000000E-01 1.000000
20 D 1.14500000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
no constraints, skipping 0.000000000000000E+000
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
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 K 19.0000 -1.28295222 0.00000000 0.00000000
2 Cl 17.0000 1.43388778 0.00000000 0.00000000
Atomic Mass
-----------
K 38.963710
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 62.9128882919
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 200
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: -1058.62700488
Renormalizing density from 36.00 to 35
Non-variational initial energy
------------------------------
Total energy = -1039.838085
1-e energy = -1540.100522
2-e energy = 437.349549
HOMO = -0.826459
LUMO = -0.239283
Time after variat. SCF: 3.4
Time prior to 1st pass: 3.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253836
Stack Space remaining (MW): 62.26 62258348
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1059.7961989517 -1.12D+03 1.20D-02 1.26D+00 4.2
1.20D-02 1.27D+00
d= 0,ls=0.0,diis 2 -1059.8821790253 -8.60D-02 3.91D-03 2.39D-01 4.9
3.82D-03 2.31D-01
d= 0,ls=0.0,diis 3 -1059.9255654201 -4.34D-02 6.74D-04 5.36D-03 5.6
6.75D-04 5.03D-03
d= 0,ls=0.0,diis 4 -1059.9273028039 -1.74D-03 1.19D-04 2.43D-04 6.3
1.09D-04 2.10D-04
d= 0,ls=0.0,diis 5 -1059.9273950196 -9.22D-05 2.20D-05 8.38D-06 7.0
2.20D-05 8.41D-06
Resetting Diis
d= 0,ls=0.0,diis 6 -1059.9273974985 -2.48D-06 3.14D-06 6.17D-08 7.8
3.53D-06 6.94D-08
d= 0,ls=0.0,diis 7 -1059.9273975236 -2.51D-08 1.33D-06 1.17D-08 8.6
1.12D-06 9.89D-09
Total DFT energy = -1059.927397523616
One electron energy = -1577.701190531670
Coulomb energy = 516.402912767499
Exchange-Corr. energy = -61.542008051322
Nuclear repulsion energy = 62.912888291877
Numeric. integr. density = 35.000000286265
Total iterative time = 5.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.299937D+02
MO Center= -1.3D+00, 7.3D-18, 4.7D-19, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685108 1 K s 1 0.385977 1 K s
6 -0.122536 1 K s 5 0.054725 1 K s
3 0.035911 1 K s 40 0.030676 1 K dxx
43 0.030693 1 K dyy 45 0.030693 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017954D+02
MO Center= 1.4D+00, 4.5D-17, -1.2D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653939 2 Cl s 52 0.411619 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.341182D+01
MO Center= -1.3D+00, -8.7D-16, -8.5D-16, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560613 1 K s 3 0.528623 1 K s
2 -0.336793 1 K s 6 -0.225245 1 K s
5 0.173012 1 K s 1 -0.119985 1 K s
40 0.055187 1 K dxx 43 0.055244 1 K dyy
45 0.055242 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.075746D+01
MO Center= -1.3D+00, 3.1D-15, 4.6D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761506 1 K pz 13 0.509273 1 K py
11 0.081879 1 K pz 21 0.064977 1 K pz
10 0.054759 1 K py 20 0.043455 1 K py
Vector 5 Occ=1.000000D+00 E=-1.075735D+01
MO Center= -1.3D+00, -6.5D-16, 4.9D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761509 1 K py 14 -0.509275 1 K pz
10 0.081880 1 K py 20 0.064970 1 K py
11 -0.054759 1 K pz 21 -0.043450 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.075701D+01
MO Center= -1.3D+00, -1.5D-15, -4.1D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916111 1 K px 9 0.098506 1 K px
19 0.078204 1 K px
Vector 7 Occ=1.000000D+00 E=-9.706370D+00
MO Center= 1.4D+00, 2.6D-16, -1.0D-16, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.612075 2 Cl s 54 0.501362 2 Cl s
53 -0.327382 2 Cl s 52 -0.121804 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.481767D+00
MO Center= 1.4D+00, -5.8D-17, -1.1D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025300 2 Cl pz 59 0.685691 2 Cl py
63 0.277240 2 Cl pz 62 0.185410 2 Cl py
70 0.044135 2 Cl pz 69 0.029516 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.458738D+00
MO Center= 1.4D+00, -1.3D-15, 9.8D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234066 2 Cl px 61 0.333547 2 Cl px
68 0.051813 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.458053D+00
MO Center= 1.4D+00, 1.1D-15, -7.8D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025857 2 Cl py 60 -0.686064 2 Cl pz
62 0.277266 2 Cl py 63 -0.185428 2 Cl pz
69 0.043000 2 Cl py 70 -0.028757 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.587101D+00
MO Center= -1.3D+00, 1.0D-17, -4.0D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.889898 1 K s 5 0.510622 1 K s
4 -0.430050 1 K s 3 -0.276316 1 K s
2 0.122845 1 K s 40 -0.065544 1 K dxx
43 -0.065369 1 K dyy 45 -0.065230 1 K dzz
1 0.041482 1 K s 34 -0.027643 1 K dxx
Vector 12 Occ=1.000000D+00 E=-1.047967D+00
MO Center= 1.3D+00, 7.7D-16, 1.9D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.730548 2 Cl s 55 -0.406137 2 Cl s
57 0.308922 2 Cl s 54 -0.222561 2 Cl s
53 0.109058 2 Cl s 22 0.097457 1 K px
88 0.073685 2 Cl dzz 25 0.070595 1 K px
12 -0.059506 1 K px 83 0.059251 2 Cl dxx
Vector 13 Occ=1.000000D+00 E=-9.543239D-01
MO Center= -1.3D+00, 5.4D-16, 7.5D-18, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.450491 1 K pz 23 0.301275 1 K py
27 0.293607 1 K pz 14 -0.264333 1 K pz
21 0.217529 1 K pz 26 0.196356 1 K py
13 -0.176778 1 K py 20 0.145477 1 K py
11 -0.026311 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.535581D-01
MO Center= -1.3D+00, 5.5D-16, 3.7D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.450856 1 K py 24 -0.301519 1 K pz
26 0.293234 1 K py 13 -0.264439 1 K py
20 0.217630 1 K py 27 -0.196106 1 K pz
14 0.176849 1 K pz 21 -0.145544 1 K pz
10 -0.026322 1 K py
Vector 15 Occ=1.000000D+00 E=-9.511369D-01
MO Center= -1.1D+00, 2.4D-16, 5.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.530788 1 K px 25 0.342835 1 K px
12 -0.310813 1 K px 19 0.255818 1 K px
56 -0.185363 2 Cl s 55 0.098402 2 Cl s
57 -0.064079 2 Cl s 54 0.053476 2 Cl s
9 -0.030940 1 K px 71 -0.030759 2 Cl px
Vector 16 Occ=1.000000D+00 E=-6.010812D-01
MO Center= 1.4D+00, -5.2D-16, -1.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.506016 2 Cl pz 72 0.338409 2 Cl py
60 -0.304665 2 Cl pz 76 0.269387 2 Cl pz
70 0.229844 2 Cl pz 59 -0.203751 2 Cl py
75 0.180159 2 Cl py 69 0.153713 2 Cl py
63 -0.075280 2 Cl pz 62 -0.050345 2 Cl py
Vector 17 Occ=1.000000D+00 E=-5.543712D-01
MO Center= 1.4D+00, -3.2D-15, 2.1D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.586066 2 Cl px 58 -0.355585 2 Cl px
74 0.344978 2 Cl px 68 0.267498 2 Cl px
6 0.114619 1 K s 22 0.096860 1 K px
65 -0.096200 2 Cl px 7 -0.093292 1 K s
61 -0.087188 2 Cl px 56 0.073537 2 Cl s
Vector 18 Occ=1.000000D+00 E=-5.459842D-01
MO Center= 1.4D+00, 5.6D-16, -4.1D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.487520 2 Cl py 73 -0.326040 2 Cl pz
59 -0.297983 2 Cl py 75 0.292653 2 Cl py
69 0.226266 2 Cl py 60 0.199282 2 Cl pz
76 -0.195717 2 Cl pz 70 -0.151320 2 Cl pz
62 -0.073217 2 Cl py 63 0.048965 2 Cl pz
Vector 19 Occ=0.000000D+00 E=-2.036881D-01
MO Center= -1.4D+00, 4.3D-14, -2.3D-14, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.605287 1 K s 6 -0.410851 1 K s
57 -0.179687 2 Cl s 51 0.165241 1 K dzz
49 0.160329 1 K dyy 8 0.155870 1 K s
5 -0.118760 1 K s 4 0.117600 1 K s
56 -0.099025 2 Cl s 64 0.097329 2 Cl s
Vector 20 Occ=0.000000D+00 E=-1.331714D-01
MO Center= -1.1D+00, 7.2D-13, 1.1D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.651510 1 K pz 29 0.436188 1 K py
33 0.215749 1 K pz 24 -0.152601 1 K pz
32 0.144440 1 K py 23 -0.102163 1 K py
73 -0.096516 2 Cl pz 48 0.072312 1 K dxz
85 -0.066483 2 Cl dxz 72 -0.064609 2 Cl py
Vector 21 Occ=0.000000D+00 E=-1.330528D-01
MO Center= -1.2D+00, -9.6D-13, -9.4D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.534247 1 K px 31 0.413155 1 K px
46 -0.317236 1 K dxx 64 0.252198 2 Cl s
57 -0.235230 2 Cl s 8 0.211801 1 K s
56 -0.147213 2 Cl s 7 -0.126549 1 K s
22 -0.123428 1 K px 40 -0.108298 1 K dxx
Vector 22 Occ=0.000000D+00 E=-1.306521D-01
MO Center= -1.3D+00, 1.8D-13, -1.1D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.650857 1 K py 30 -0.435738 1 K pz
32 0.238116 1 K py 33 -0.159421 1 K pz
23 -0.151377 1 K py 24 0.101348 1 K pz
72 -0.086927 2 Cl py 13 0.060751 1 K py
75 -0.061015 2 Cl py 73 0.058205 2 Cl pz
Vector 23 Occ=0.000000D+00 E=-1.031182D-01
MO Center= -1.2D+00, 1.2D-14, 1.9D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.995284 1 K dxz 47 0.665574 1 K dxy
36 0.348918 1 K dxz 42 0.337951 1 K dxz
67 0.291803 2 Cl pz 35 0.233329 1 K dxy
41 0.225995 1 K dxy 66 0.195094 2 Cl py
33 -0.173512 1 K pz 76 -0.171277 2 Cl pz
Vector 24 Occ=0.000000D+00 E=-9.863730D-02
MO Center= -1.1D+00, 3.2D-15, -1.0D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.003958 1 K dxy 48 -0.671349 1 K dxz
35 0.355770 1 K dxy 41 0.345191 1 K dxy
66 0.301996 2 Cl py 36 -0.237906 1 K dxz
42 -0.230833 1 K dxz 67 -0.201992 2 Cl pz
75 -0.200421 2 Cl py 32 -0.136150 1 K py
Vector 25 Occ=0.000000D+00 E=-9.509767D-02
MO Center= -1.2D+00, 2.0D-15, -1.8D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.168301 1 K dyz 38 0.416853 1 K dyz
44 0.404205 1 K dyz 51 0.266385 1 K dzz
49 -0.235449 1 K dyy 7 0.148925 1 K s
64 -0.124861 2 Cl s 39 0.098224 1 K dzz
45 0.093240 1 K dzz 57 0.088514 2 Cl s
Vector 26 Occ=0.000000D+00 E=-9.508503D-02
MO Center= -1.3D+00, -3.0D-15, -4.5D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.588887 1 K dyy 51 -0.588473 1 K dzz
50 0.505435 1 K dyz 37 0.210148 1 K dyy
39 -0.209914 1 K dzz 43 0.203714 1 K dyy
45 -0.203542 1 K dzz 38 0.180331 1 K dyz
44 0.174835 1 K dyz 88 -0.034167 2 Cl dzz
Vector 27 Occ=0.000000D+00 E=-9.150735D-02
MO Center= 6.6D-01, 1.4D-13, -5.9D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.353460 1 K s 64 -1.183688 2 Cl s
57 0.734762 2 Cl s 28 0.613572 1 K px
8 -0.583759 1 K s 46 -0.426524 1 K dxx
15 -0.274523 1 K s 40 -0.183436 1 K dxx
49 0.161176 1 K dyy 34 -0.154933 1 K dxx
Vector 28 Occ=0.000000D+00 E=-7.039315D-02
MO Center= -3.3D+00, -2.6D-13, 1.4D-13, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.203333 1 K s 8 -1.046162 1 K s
15 -0.604703 1 K s 57 -0.398000 2 Cl s
64 0.390027 2 Cl s 46 0.262974 1 K dxx
28 -0.225462 1 K px 31 0.221720 1 K px
16 0.214969 1 K px 65 0.196518 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.967153D-02
MO Center= -6.0D-01, 4.2D-15, 9.6D-15, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.760791 1 K pz 18 -0.535842 1 K pz
29 0.506821 1 K py 67 -0.402334 2 Cl pz
33 -0.392513 1 K pz 17 -0.357030 1 K py
66 -0.268041 2 Cl py 32 -0.261454 1 K py
48 0.098853 1 K dxz 85 -0.098233 2 Cl dxz
Vector 30 Occ=0.000000D+00 E=-5.833334D-02
MO Center= -8.0D-01, 8.6D-14, -5.9D-14, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.724875 1 K py 17 -0.575868 1 K py
30 -0.482993 1 K pz 18 0.383623 1 K pz
32 -0.380281 1 K py 66 -0.310024 2 Cl py
33 0.253416 1 K pz 67 0.206566 2 Cl pz
23 -0.090623 1 K py 47 0.082966 1 K dxy
Vector 31 Occ=0.000000D+00 E=-4.916700D-02
MO Center= 2.0D+00, 4.5D-14, -1.4D-14, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.237344 2 Cl s 7 1.145705 1 K s
16 0.916857 1 K px 8 -0.866884 1 K s
57 0.843103 2 Cl s 15 0.671777 1 K s
65 0.334521 2 Cl px 46 -0.146571 1 K dxx
28 0.127032 1 K px 86 -0.112451 2 Cl dyy
Vector 32 Occ=0.000000D+00 E=-3.877324D-02
MO Center= 7.1D-01, -6.1D-15, -9.1D-15, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.132950 2 Cl pz 66 0.755608 2 Cl py
18 -0.536079 1 K pz 30 -0.482882 1 K pz
48 -0.392497 1 K dxz 17 -0.357558 1 K py
29 -0.322188 1 K py 76 -0.300419 2 Cl pz
47 -0.261774 1 K dxy 75 -0.200278 2 Cl py
Vector 33 Occ=0.000000D+00 E=-3.438329D-02
MO Center= 8.7D-01, -1.6D-13, 1.0D-13, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.150606 2 Cl py 67 -0.767525 2 Cl pz
29 -0.591687 1 K py 17 -0.547757 1 K py
30 0.394558 1 K pz 47 -0.379392 1 K dxy
18 0.365352 1 K pz 75 -0.334506 2 Cl py
32 0.311887 1 K py 48 0.253078 1 K dxz
Vector 34 Occ=0.000000D+00 E=-3.290124D-02
MO Center= -3.4D+00, 1.3D-13, -7.8D-14, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -3.847447 1 K s 7 3.675017 1 K s
15 1.466612 1 K s 65 0.921729 2 Cl px
28 0.597830 1 K px 16 -0.409404 1 K px
64 -0.379582 2 Cl s 6 -0.193119 1 K s
5 -0.122468 1 K s 74 -0.083696 2 Cl px
Vector 35 Occ=0.000000D+00 E=-2.110435D-02
MO Center= -6.6D-01, -4.0D-14, -7.0D-15, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -1.683548 2 Cl px 31 1.669653 1 K px
28 -1.146115 1 K px 7 -0.950721 1 K s
16 -0.559789 1 K px 74 0.497006 2 Cl px
15 0.374911 1 K s 46 0.294390 1 K dxx
49 -0.186941 1 K dyy 51 -0.186553 1 K dzz
Vector 36 Occ=0.000000D+00 E=-1.800761D-02
MO Center= -1.5D+00, 2.6D-14, 3.9D-14, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.638980 1 K pz 32 1.090351 1 K py
18 -0.900325 1 K pz 30 -0.806464 1 K pz
17 -0.598954 1 K py 67 -0.587507 2 Cl pz
29 -0.536532 1 K py 66 -0.390688 2 Cl py
48 0.227623 1 K dxz 76 0.189835 2 Cl pz
Vector 37 Occ=0.000000D+00 E=-1.706141D-02
MO Center= -1.4D+00, 1.4D-13, -9.2D-14, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.625186 1 K py 33 -1.081137 1 K pz
17 -0.868355 1 K py 29 -0.775847 1 K py
66 -0.679909 2 Cl py 18 0.577657 1 K pz
30 0.516102 1 K pz 67 0.452470 2 Cl pz
47 0.238960 1 K dxy 75 0.235315 2 Cl py
Vector 38 Occ=0.000000D+00 E=-5.514046D-03
MO Center= 1.2D+00, -1.9D-14, 1.2D-15, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.638508 2 Cl s 57 -1.827702 2 Cl s
65 -1.670769 2 Cl px 31 -1.492396 1 K px
8 -1.435248 1 K s 16 0.800549 1 K px
15 0.509595 1 K s 7 -0.479441 1 K s
74 0.422350 2 Cl px 88 0.312338 2 Cl dzz
Vector 39 Occ=0.000000D+00 E= 8.783685D-03
MO Center= -5.9D-01, -6.7D-14, 2.4D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.326039 2 Cl s 28 -3.350471 1 K px
7 -2.611034 1 K s 65 -1.964878 2 Cl px
57 -1.159968 2 Cl s 46 -0.876830 1 K dxx
8 -0.715022 1 K s 31 0.659811 1 K px
74 -0.401963 2 Cl px 56 0.321063 2 Cl s
Vector 40 Occ=0.000000D+00 E= 1.063579D-01
MO Center= -1.4D+00, -4.2D-15, 7.6D-15, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.704104 1 K s 8 -5.471709 1 K s
49 -2.302289 1 K dyy 51 -2.301737 1 K dzz
46 -2.126347 1 K dxx 64 -1.794499 2 Cl s
65 1.323877 2 Cl px 5 -1.166578 1 K s
28 1.122704 1 K px 6 0.962406 1 K s
Vector 41 Occ=0.000000D+00 E= 2.046715D-01
MO Center= 1.2D+00, -5.7D-16, -3.7D-16, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.294705 2 Cl dyz 64 -0.710708 2 Cl s
65 0.524625 2 Cl px 28 0.515360 1 K px
57 0.392130 2 Cl s 81 0.332833 2 Cl dyz
8 0.292311 1 K s 44 -0.291270 1 K dyz
88 0.273308 2 Cl dzz 86 -0.261741 2 Cl dyy
Vector 42 Occ=0.000000D+00 E= 2.076046D-01
MO Center= 1.2D+00, -6.6D-16, -1.6D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.669167 2 Cl dyy 88 -0.669165 2 Cl dzz
87 0.553079 2 Cl dyz 80 0.171774 2 Cl dyy
82 -0.171773 2 Cl dzz 43 -0.155356 1 K dyy
45 0.155357 1 K dzz 81 0.141974 2 Cl dyz
44 -0.128404 1 K dyz 49 0.120377 1 K dyy
Vector 43 Occ=0.000000D+00 E= 2.113588D-01
MO Center= 5.6D-01, -1.5D-15, -2.0D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.006355 2 Cl dxz 84 0.673011 2 Cl dxy
42 0.523822 1 K dxz 36 0.393372 1 K dxz
41 0.350317 1 K dxy 48 -0.319514 1 K dxz
76 0.275390 2 Cl pz 79 0.269763 2 Cl dxz
35 0.263075 1 K dxy 30 0.242247 1 K pz
Vector 44 Occ=0.000000D+00 E= 2.355187D-01
MO Center= 3.2D-01, 2.0D-15, 1.4D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.920739 2 Cl dxy 85 -0.615759 2 Cl dxz
41 0.596302 1 K dxy 47 -0.496781 1 K dxy
35 0.436982 1 K dxy 42 -0.398782 1 K dxz
48 0.332229 1 K dxz 36 -0.292236 1 K dxz
75 0.287348 2 Cl py 78 0.244366 2 Cl dxy
Vector 45 Occ=0.000000D+00 E= 2.655208D-01
MO Center= 1.3D+00, 3.3D-15, 2.2D-15, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.882752 2 Cl px 74 -1.626360 2 Cl px
64 -1.424346 2 Cl s 57 1.361395 2 Cl s
83 -0.837171 2 Cl dxx 28 0.811454 1 K px
71 0.598471 2 Cl px 7 0.473622 1 K s
25 -0.433755 1 K px 8 0.377932 1 K s
Vector 46 Occ=0.000000D+00 E= 2.842710D-01
MO Center= 1.3D+00, -2.4D-14, -2.4D-14, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.999670 2 Cl pz 67 -1.351067 2 Cl pz
75 1.337176 2 Cl py 66 -0.903468 2 Cl py
73 -0.835963 2 Cl pz 72 -0.558999 2 Cl py
33 0.352532 1 K pz 32 0.235744 1 K py
60 0.177767 2 Cl pz 30 -0.127122 1 K pz
Vector 47 Occ=0.000000D+00 E= 2.925968D-01
MO Center= -8.2D-01, 1.2D-14, 1.5D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.143949 1 K dyz 74 -1.067298 2 Cl px
44 -0.880848 1 K dyz 28 -0.782241 1 K px
38 -0.596404 1 K dyz 46 -0.587281 1 K dxx
64 0.551514 2 Cl s 57 0.530224 2 Cl s
87 -0.368499 2 Cl dyz 71 0.333579 2 Cl px
Vector 48 Occ=0.000000D+00 E= 2.929913D-01
MO Center= -1.1D+00, 5.7D-15, -1.7D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.623539 1 K dyy 51 -0.623501 1 K dzz
50 0.516278 1 K dyz 43 -0.479325 1 K dyy
45 0.479259 1 K dzz 44 -0.396857 1 K dyz
37 -0.324536 1 K dyy 39 0.324508 1 K dzz
38 -0.268707 1 K dyz 86 -0.209483 2 Cl dyy
Vector 49 Occ=0.000000D+00 E= 3.000809D-01
MO Center= -1.1D-01, 1.9D-14, -2.6D-15, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.159773 1 K px 74 1.943818 2 Cl px
64 -1.760427 2 Cl s 46 1.371565 1 K dxx
57 -0.937953 2 Cl s 31 -0.601452 1 K px
71 -0.576705 2 Cl px 25 -0.487578 1 K px
22 0.481579 1 K px 50 0.447113 1 K dyz
Vector 50 Occ=0.000000D+00 E= 3.047614D-01
MO Center= 1.3D+00, -1.2D-14, 5.6D-15, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.985936 2 Cl py 66 -1.329087 2 Cl py
76 -1.327959 2 Cl pz 67 0.888733 2 Cl pz
72 -0.857785 2 Cl py 73 0.573594 2 Cl pz
32 0.342986 1 K py 33 -0.229342 1 K pz
59 0.179647 2 Cl py 41 -0.123951 1 K dxy
Vector 51 Occ=0.000000D+00 E= 3.506048D-01
MO Center= 1.1D+00, -2.4D-14, -1.0D-14, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.509883 2 Cl s 56 -4.073228 2 Cl s
83 -2.355171 2 Cl dxx 64 -2.304051 2 Cl s
86 -2.263067 2 Cl dyy 88 -2.272525 2 Cl dzz
8 1.036998 1 K s 7 -0.982422 1 K s
28 -0.825244 1 K px 31 0.817217 1 K px
Vector 52 Occ=0.000000D+00 E= 3.561107D-01
MO Center= -5.6D-01, 1.1D-14, 1.5D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.370513 1 K dxz 47 0.916488 1 K dxy
85 0.767248 2 Cl dxz 42 -0.739193 1 K dxz
84 0.513068 2 Cl dxy 41 -0.494318 1 K dxy
36 -0.473061 1 K dxz 35 -0.316351 1 K dxy
30 0.285920 1 K pz 76 -0.221970 2 Cl pz
Vector 53 Occ=0.000000D+00 E= 3.689885D-01
MO Center= -2.9D-01, 6.9D-15, -5.3D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.317678 1 K dxy 48 -0.881155 1 K dxz
84 0.881954 2 Cl dxy 41 -0.674601 1 K dxy
85 -0.589785 2 Cl dxz 42 0.451115 1 K dxz
35 -0.426290 1 K dxy 29 0.319368 1 K py
36 0.285064 1 K dxz 75 -0.247305 2 Cl py
Vector 54 Occ=0.000000D+00 E= 4.208066D-01
MO Center= -7.6D-01, -6.9D-16, 2.5D-15, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.033662 1 K s 64 -3.745415 2 Cl s
57 3.012972 2 Cl s 28 2.145762 1 K px
65 2.010887 2 Cl px 56 -1.159147 2 Cl s
46 0.991503 1 K dxx 49 -0.891210 1 K dyy
51 -0.891201 1 K dzz 83 -0.873668 2 Cl dxx
Vector 55 Occ=0.000000D+00 E= 5.189777D-01
MO Center= -1.3D+00, 2.2D-15, 3.6D-15, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.512325 1 K pz 24 -1.100457 1 K pz
26 1.011109 1 K py 30 -0.839194 1 K pz
23 -0.735742 1 K py 29 -0.561072 1 K py
33 0.488144 1 K pz 32 0.326365 1 K py
14 0.182008 1 K pz 18 -0.152824 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.208386D-01
MO Center= -1.2D+00, 4.7D-15, -3.5D-15, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.509584 1 K py 23 -1.098308 1 K py
27 -1.009275 1 K pz 29 -0.832712 1 K py
24 0.734306 1 K pz 30 0.556729 1 K pz
32 0.484176 1 K py 33 -0.323708 1 K pz
13 0.181792 1 K py 17 -0.151703 1 K py
Vector 57 Occ=0.000000D+00 E= 7.195544D-01
MO Center= -5.4D-01, 5.2D-17, 4.9D-16, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.977120 2 Cl s 25 -1.925877 1 K px
74 -1.733273 2 Cl px 56 -1.592446 2 Cl s
7 1.313802 1 K s 46 -1.289866 1 K dxx
22 1.249323 1 K px 86 -1.104829 2 Cl dyy
88 -1.093219 2 Cl dzz 65 0.799405 2 Cl px
Vector 58 Occ=0.000000D+00 E= 8.954608D-01
MO Center= -1.2D+00, -9.2D-16, -2.8D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.152854 1 K s 7 -2.406039 1 K s
5 -2.152764 1 K s 40 -1.684789 1 K dxx
43 -1.659423 1 K dyy 45 -1.659684 1 K dzz
46 1.026329 1 K dxx 8 0.980696 1 K s
49 0.946786 1 K dyy 51 0.946134 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.483925D+00
MO Center= 1.3D+00, 8.8D-15, -4.5D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 13.402381 2 Cl s 86 -4.518820 2 Cl dyy
88 -4.530509 2 Cl dzz 83 -4.496012 2 Cl dxx
64 -2.348072 2 Cl s 55 -1.515805 2 Cl s
56 -1.094646 2 Cl s 80 -0.802904 2 Cl dyy
82 -0.779370 2 Cl dzz 77 -0.692958 2 Cl dxx
Vector 60 Occ=0.000000D+00 E= 1.772615D+00
MO Center= -1.3D+00, 1.4D-17, -4.6D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.064757 1 K dyy 45 1.064751 1 K dzz
37 0.994723 1 K dyy 39 -0.994719 1 K dzz
44 -0.878223 1 K dyz 38 0.820458 1 K dyz
49 0.325294 1 K dyy 51 -0.325290 1 K dzz
50 0.268305 1 K dyz 80 -0.042846 2 Cl dyy
Vector 61 Occ=0.000000D+00 E= 1.772624D+00
MO Center= -1.3D+00, -1.1D-16, -4.8D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.129478 1 K dyz 38 1.989403 1 K dyz
50 0.650592 1 K dyz 43 0.442605 1 K dyy
45 -0.435605 1 K dzz 37 -0.413193 1 K dyy
39 0.407249 1 K dzz 49 -0.136621 1 K dyy
51 0.131687 1 K dzz 81 -0.085660 2 Cl dyz
Vector 62 Occ=0.000000D+00 E= 1.793122D+00
MO Center= -1.3D+00, 3.3D-16, 2.6D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.948256 1 K dxz 36 1.789942 1 K dxz
41 -1.302814 1 K dxy 35 1.196948 1 K dxy
48 0.690445 1 K dxz 47 0.461706 1 K dxy
70 -0.081727 2 Cl pz 67 -0.079150 2 Cl pz
73 0.069055 2 Cl pz 76 -0.064942 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.794291D+00
MO Center= -1.3D+00, 5.9D-16, -3.1D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.950478 1 K dxy 35 1.790853 1 K dxy
42 1.304300 1 K dxz 36 -1.197558 1 K dxz
47 0.692076 1 K dxy 48 -0.462797 1 K dxz
66 -0.085933 2 Cl py 69 -0.065174 2 Cl py
67 0.057464 2 Cl pz 75 -0.052552 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.812142D+00
MO Center= -8.6D-01, 1.1D-16, 2.0D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.575723 1 K s 40 -1.448528 1 K dxx
64 -1.202636 2 Cl s 34 1.130451 1 K dxx
28 0.958970 1 K px 65 0.798466 2 Cl px
57 -0.793622 2 Cl s 71 0.699097 2 Cl px
46 0.683656 1 K dxx 39 -0.584961 1 K dzz
Vector 65 Occ=0.000000D+00 E= 1.994447D+00
MO Center= 1.4D+00, -3.1D-15, -3.5D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.771004 2 Cl pz 70 1.625431 2 Cl pz
72 -1.184395 2 Cl py 76 1.108427 2 Cl pz
69 1.087040 2 Cl py 75 0.741284 2 Cl py
60 -0.635745 2 Cl pz 67 -0.560509 2 Cl pz
59 -0.425167 2 Cl py 66 -0.374854 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.038008D+00
MO Center= 1.4D+00, -6.8D-15, 1.0D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.765601 2 Cl py 69 1.626209 2 Cl py
73 1.180781 2 Cl pz 75 1.096229 2 Cl py
70 -1.087560 2 Cl pz 76 -0.733124 2 Cl pz
59 -0.636361 2 Cl py 66 -0.552562 2 Cl py
60 0.425579 2 Cl pz 67 0.369536 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.070232D+00
MO Center= 1.2D+00, 1.7D-15, -3.0D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -2.070197 2 Cl px 68 1.892418 2 Cl px
74 1.424672 2 Cl px 57 -0.936680 2 Cl s
58 -0.736166 2 Cl px 65 -0.704637 2 Cl px
40 -0.338535 1 K dxx 56 0.300119 2 Cl s
34 0.297227 1 K dxx 7 -0.288892 1 K s
Vector 68 Occ=0.000000D+00 E= 2.088489D+00
MO Center= 1.4D+00, 8.4D-16, -2.7D-15, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.748632 2 Cl dyz 87 -1.124749 2 Cl dyz
82 0.441590 2 Cl dzz 86 0.311832 2 Cl dyy
57 -0.291124 2 Cl s 80 -0.281035 2 Cl dyy
83 0.194295 2 Cl dxx 88 -0.152973 2 Cl dzz
44 -0.131640 1 K dyz 40 -0.110574 1 K dxx
Vector 69 Occ=0.000000D+00 E= 2.089108D+00
MO Center= 1.4D+00, -2.4D-15, -4.9D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.881097 2 Cl dyy 82 -0.881098 2 Cl dzz
81 0.728231 2 Cl dyz 86 -0.566675 2 Cl dyy
88 0.566675 2 Cl dzz 87 -0.468359 2 Cl dyz
43 -0.066240 1 K dyy 45 0.066240 1 K dzz
44 -0.054748 1 K dyz 37 0.049995 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.126702D+00
MO Center= 1.5D+00, 2.2D-15, 3.6D-15, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.577040 2 Cl dxz 85 -1.078450 2 Cl dxz
78 1.054679 2 Cl dxy 84 -0.721237 2 Cl dxy
48 -0.276460 1 K dxz 73 -0.243416 2 Cl pz
70 0.213534 2 Cl pz 47 -0.184889 1 K dxy
76 0.183419 2 Cl pz 72 -0.162786 2 Cl py
Vector 71 Occ=0.000000D+00 E= 2.162240D+00
MO Center= 1.5D+00, -1.8D-15, 2.1D-15, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.577609 2 Cl dxy 84 -1.073761 2 Cl dxy
79 -1.055059 2 Cl dxz 85 0.718100 2 Cl dxz
47 -0.270724 1 K dxy 72 -0.248390 2 Cl py
69 0.218587 2 Cl py 75 0.185334 2 Cl py
48 0.181052 1 K dxz 73 0.166118 2 Cl pz
Vector 72 Occ=0.000000D+00 E= 2.297984D+00
MO Center= 1.3D+00, -1.4D-15, 2.0D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.639129 2 Cl s 77 -1.087653 2 Cl dxx
86 -0.891729 2 Cl dyy 88 -0.848446 2 Cl dzz
74 -0.663195 2 Cl px 80 0.531745 2 Cl dyy
40 -0.525188 1 K dxx 56 -0.515039 2 Cl s
82 0.463782 2 Cl dzz 25 -0.425338 1 K px
Vector 73 Occ=0.000000D+00 E= 3.557081D+00
MO Center= -1.3D+00, 2.4D-15, 3.2D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100632 1 K pz 21 -1.823597 1 K pz
23 1.404752 1 K py 20 -1.219490 1 K py
27 -0.993366 1 K pz 26 -0.664292 1 K py
14 0.526291 1 K pz 13 0.351946 1 K py
30 0.298093 1 K pz 29 0.199343 1 K py
Vector 74 Occ=0.000000D+00 E= 3.557848D+00
MO Center= -1.3D+00, -3.4D-14, 2.3D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100793 1 K py 20 -1.823558 1 K py
24 -1.404859 1 K pz 21 1.219464 1 K pz
26 -0.993561 1 K py 27 0.664422 1 K pz
13 0.526245 1 K py 14 -0.351915 1 K pz
29 0.298037 1 K py 30 -0.199306 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.687307D+00
MO Center= -1.3D+00, 5.0D-17, 1.8D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.706678 1 K px 19 -2.227778 1 K px
25 -1.464133 1 K px 57 0.696003 2 Cl s
12 0.628195 1 K px 56 -0.588646 2 Cl s
74 -0.457540 2 Cl px 7 0.413977 1 K s
46 -0.383350 1 K dxx 5 0.300532 1 K s
Vector 76 Occ=0.000000D+00 E= 4.217991D+00
MO Center= 1.3D+00, 4.9D-15, 2.6D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.945608 2 Cl s 6 7.270258 1 K s
56 7.130590 2 Cl s 5 -4.676850 1 K s
86 -3.803898 2 Cl dyy 88 -3.806533 2 Cl dzz
83 -3.737696 2 Cl dxx 55 -3.583000 2 Cl s
77 -3.136542 2 Cl dxx 80 -3.093399 2 Cl dyy
Vector 77 Occ=0.000000D+00 E= 4.369860D+00
MO Center= -1.2D+00, 4.9D-14, -4.6D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.715799 1 K s 5 -22.861271 1 K s
40 -9.519351 1 K dxx 43 -9.480065 1 K dyy
45 -9.479965 1 K dzz 57 -1.835951 2 Cl s
4 1.759277 1 K s 56 -1.589575 2 Cl s
34 0.846061 1 K dxx 83 0.826503 2 Cl dxx
Vector 78 Occ=0.000000D+00 E= 1.403637D+01
MO Center= 1.4D+00, 2.4D-16, 2.6D-17, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.030892 2 Cl s 57 3.921740 2 Cl s
54 -3.139890 2 Cl s 77 -2.550876 2 Cl dxx
80 -2.545557 2 Cl dyy 82 -2.545036 2 Cl dzz
86 -1.753511 2 Cl dyy 88 -1.753731 2 Cl dzz
83 -1.739567 2 Cl dxx 55 1.415813 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.647318D+01
MO Center= -1.3D+00, 2.9D-15, -1.7D-15, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 20.916565 1 K s 5 -18.545344 1 K s
4 5.953100 1 K s 40 -5.467864 1 K dxx
43 -5.461167 1 K dyy 45 -5.461165 1 K dzz
3 -3.115958 1 K s 34 1.849754 1 K dxx
37 1.847074 1 K dyy 39 1.847073 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.034458D+01
MO Center= -1.3D+00, 1.0D-15, 3.1D-14, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 190.725566 1 K s 5 -49.186230 1 K s
40 -47.027417 1 K dxx 43 -47.091216 1 K dyy
45 -47.091221 1 K dzz 34 -26.435345 1 K dxx
37 -26.402032 1 K dyy 39 -26.402029 1 K dzz
3 -5.435382 1 K s 7 4.926553 1 K s
Vector 81 Occ=0.000000D+00 E= 2.553396D+01
MO Center= 1.4D+00, 6.5D-16, 9.6D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.859411 2 Cl pz 60 2.831119 2 Cl pz
70 -2.008996 2 Cl pz 62 1.912292 2 Cl py
59 1.893371 2 Cl py 69 -1.343559 2 Cl py
73 1.046404 2 Cl pz 72 0.699805 2 Cl py
76 -0.517816 2 Cl pz 75 -0.346300 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.557326D+01
MO Center= 1.4D+00, 3.4D-15, -2.2D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.859454 2 Cl py 59 2.831306 2 Cl py
69 -2.009039 2 Cl py 63 -1.912321 2 Cl pz
60 -1.893496 2 Cl pz 70 1.343588 2 Cl pz
72 1.045957 2 Cl py 73 -0.699506 2 Cl pz
75 -0.517315 2 Cl py 76 0.345966 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.566765D+01
MO Center= 1.4D+00, -9.4D-16, -2.1D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.593280 1 K s 61 3.445542 2 Cl px
58 3.414730 2 Cl px 68 -2.439527 2 Cl px
5 -2.411966 1 K s 40 -2.384376 1 K dxx
43 -2.390142 1 K dyy 45 -2.390143 1 K dzz
34 -1.374458 1 K dxx 37 -1.354200 1 K dyy
Vector 84 Occ=0.000000D+00 E= 9.368215D+01
MO Center= -1.3D+00, 3.2D-18, 7.8D-19, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929592 1 K pz 14 -0.640664 1 K pz
10 0.621671 1 K py 21 0.526991 1 K pz
13 -0.428449 1 K py 24 -0.385081 1 K pz
20 0.352429 1 K py 23 -0.257526 1 K py
27 0.159773 1 K pz 26 0.106849 1 K py
Vector 85 Occ=0.000000D+00 E= 9.368222D+01
MO Center= -1.3D+00, -1.7D-15, 1.1D-15, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929592 1 K py 13 -0.640665 1 K py
11 -0.621671 1 K pz 20 0.526993 1 K py
14 0.428449 1 K pz 23 -0.385084 1 K py
21 -0.352431 1 K pz 24 0.257528 1 K pz
26 0.159775 1 K py 27 -0.106851 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.376549D+01
MO Center= -1.3D+00, -9.5D-17, 1.6D-16, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118645 1 K px 12 -0.773416 1 K px
19 0.647881 1 K px 6 0.537305 1 K s
22 -0.495400 1 K px 25 0.230756 1 K px
57 -0.135050 2 Cl s 5 -0.129329 1 K s
43 -0.128909 1 K dyy 45 -0.128909 1 K dzz
Vector 87 Occ=0.000000D+00 E= 2.208138D+02
MO Center= 1.4D+00, -4.7D-17, 3.9D-17, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978372 2 Cl s 54 -1.762941 2 Cl s
52 -1.555145 2 Cl s 56 1.127605 2 Cl s
57 0.879919 2 Cl s 55 0.796087 2 Cl s
77 -0.604354 2 Cl dxx 80 -0.603354 2 Cl dyy
82 -0.603351 2 Cl dzz 86 -0.389847 2 Cl dyy
Vector 88 Occ=0.000000D+00 E= 2.938360D+02
MO Center= -1.3D+00, 1.6D-16, 3.3D-16, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.614543 1 K s 40 -4.761074 1 K dxx
43 -4.770736 1 K dyy 45 -4.770736 1 K dzz
34 -3.871083 1 K dxx 37 -3.866364 1 K dyy
39 -3.866364 1 K dzz 4 -1.919223 1 K s
2 -1.848501 1 K s 5 -1.827779 1 K s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.299937D+02
MO Center= -1.3D+00, 7.4D-18, -2.0D-20, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685108 1 K s 1 0.385977 1 K s
6 -0.122536 1 K s 5 0.054725 1 K s
3 0.035911 1 K s 40 0.030676 1 K dxx
43 0.030693 1 K dyy 45 0.030693 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017886D+02
MO Center= 1.4D+00, 6.1D-18, 2.5D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653937 2 Cl s 52 0.411649 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.341183D+01
MO Center= -1.3D+00, -1.1D-15, -9.2D-16, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560613 1 K s 3 0.528623 1 K s
2 -0.336793 1 K s 6 -0.225250 1 K s
5 0.173013 1 K s 1 -0.119985 1 K s
40 0.055188 1 K dxx 43 0.055246 1 K dyy
45 0.055244 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.075743D+01
MO Center= -1.3D+00, 2.3D-15, 3.4D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761506 1 K pz 13 0.509272 1 K py
11 0.081879 1 K pz 21 0.064978 1 K pz
10 0.054758 1 K py 20 0.043456 1 K py
Vector 5 Occ=1.000000D+00 E=-1.075736D+01
MO Center= -1.3D+00, -4.9D-16, 3.5D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761509 1 K py 14 -0.509274 1 K pz
10 0.081880 1 K py 20 0.064971 1 K py
11 -0.054759 1 K pz 21 -0.043451 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.075703D+01
MO Center= -1.3D+00, -7.1D-16, -2.7D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916112 1 K px 9 0.098506 1 K px
19 0.078203 1 K px
Vector 7 Occ=1.000000D+00 E=-9.699725D+00
MO Center= 1.4D+00, -3.1D-17, -1.2D-16, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.613069 2 Cl s 54 0.500609 2 Cl s
53 -0.327295 2 Cl s 52 -0.121781 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.459481D+00
MO Center= 1.4D+00, 5.4D-17, 6.0D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025337 2 Cl pz 59 0.685716 2 Cl py
63 0.277309 2 Cl pz 62 0.185456 2 Cl py
70 0.044490 2 Cl pz 69 0.029754 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.454786D+00
MO Center= 1.4D+00, 2.1D-15, -1.3D-15, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234185 2 Cl px 61 0.333642 2 Cl px
68 0.051793 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.454086D+00
MO Center= 1.4D+00, -2.1D-15, 1.5D-15, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025957 2 Cl py 60 -0.686131 2 Cl pz
62 0.277345 2 Cl py 63 -0.185481 2 Cl pz
69 0.042981 2 Cl py 70 -0.028744 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.587100D+00
MO Center= -1.3D+00, 4.3D-16, 6.3D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.889898 1 K s 5 0.510741 1 K s
4 -0.430070 1 K s 3 -0.276328 1 K s
2 0.122845 1 K s 40 -0.065504 1 K dxx
43 -0.065362 1 K dyy 45 -0.065233 1 K dzz
1 0.041483 1 K s 34 -0.027689 1 K dxx
Vector 12 Occ=1.000000D+00 E=-9.998959D-01
MO Center= 8.9D-01, 6.8D-17, -1.3D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.643979 2 Cl s 55 -0.365241 2 Cl s
57 0.306732 2 Cl s 22 0.213491 1 K px
54 -0.205768 2 Cl s 25 0.145648 1 K px
12 -0.127386 1 K px 19 0.104128 1 K px
53 0.100162 2 Cl s 83 0.069713 2 Cl dxx
Vector 13 Occ=1.000000D+00 E=-9.541989D-01
MO Center= -1.3D+00, -2.9D-16, -5.5D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.450441 1 K pz 23 0.301241 1 K py
27 0.293742 1 K pz 14 -0.264351 1 K pz
21 0.217561 1 K pz 26 0.196446 1 K py
13 -0.176790 1 K py 20 0.145498 1 K py
11 -0.026313 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.535950D-01
MO Center= -1.3D+00, -1.6D-16, 8.2D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.450830 1 K py 24 -0.301501 1 K pz
26 0.293256 1 K py 13 -0.264442 1 K py
20 0.217642 1 K py 27 -0.196120 1 K pz
14 0.176850 1 K pz 21 -0.145552 1 K pz
10 -0.026322 1 K py
Vector 15 Occ=1.000000D+00 E=-9.455364D-01
MO Center= -7.6D-01, 4.5D-17, 2.1D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.495701 1 K px 56 -0.331907 2 Cl s
25 0.318850 1 K px 12 -0.289884 1 K px
19 0.238900 1 K px 55 0.183434 2 Cl s
57 -0.143640 2 Cl s 54 0.102893 2 Cl s
53 -0.050006 2 Cl s 86 -0.032235 2 Cl dyy
Vector 16 Occ=1.000000D+00 E=-5.383499D-01
MO Center= 1.4D+00, 9.3D-16, 5.5D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.577709 2 Cl px 58 -0.352516 2 Cl px
74 0.353397 2 Cl px 68 0.265745 2 Cl px
6 0.105726 1 K s 7 -0.099026 1 K s
22 0.098491 1 K px 65 -0.095904 2 Cl px
61 -0.086070 2 Cl px 64 0.076111 2 Cl s
Vector 17 Occ=1.000000D+00 E=-5.297661D-01
MO Center= 1.4D+00, 1.5D-16, 1.0D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.479788 2 Cl py 73 -0.320868 2 Cl pz
75 0.302154 2 Cl py 59 -0.295271 2 Cl py
69 0.224774 2 Cl py 76 -0.202073 2 Cl pz
60 0.197469 2 Cl pz 70 -0.150323 2 Cl pz
62 -0.072252 2 Cl py 63 0.048320 2 Cl pz
Vector 18 Occ=0.000000D+00 E=-4.389476D-01
MO Center= 1.4D+00, -2.2D-16, -5.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.461032 2 Cl pz 76 0.328146 2 Cl pz
72 0.308325 2 Cl py 60 -0.284380 2 Cl pz
75 0.219454 2 Cl py 70 0.211884 2 Cl pz
59 -0.190185 2 Cl py 69 0.141702 2 Cl py
63 -0.069061 2 Cl pz 62 -0.046186 2 Cl py
Vector 19 Occ=0.000000D+00 E=-2.032687D-01
MO Center= -1.5D+00, 2.1D-15, -2.4D-14, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.617607 1 K s 6 -0.409788 1 K s
57 -0.193047 2 Cl s 51 0.167154 1 K dzz
49 0.161344 1 K dyy 8 0.153401 1 K s
5 -0.118865 1 K s 4 0.117433 1 K s
74 0.088014 2 Cl px 56 -0.085171 2 Cl s
Vector 20 Occ=0.000000D+00 E=-1.319661D-01
MO Center= -1.3D+00, 4.7D-14, 1.7D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.569141 1 K px 31 0.414185 1 K px
46 -0.320554 1 K dxx 57 -0.239620 2 Cl s
8 0.215675 1 K s 64 0.183269 2 Cl s
22 -0.124902 1 K px 56 -0.124701 2 Cl s
40 -0.112078 1 K dxx 7 -0.084015 1 K s
Vector 21 Occ=0.000000D+00 E=-1.310535D-01
MO Center= -1.3D+00, -5.6D-14, -1.0D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.666761 1 K pz 29 0.445927 1 K py
33 0.225274 1 K pz 24 -0.152468 1 K pz
32 0.150660 1 K py 23 -0.101966 1 K py
73 -0.092084 2 Cl pz 76 -0.075798 2 Cl pz
72 -0.061582 2 Cl py 14 0.061201 1 K pz
Vector 22 Occ=0.000000D+00 E=-1.305988D-01
MO Center= -1.3D+00, 2.4D-14, -6.0D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.651219 1 K py 30 -0.435488 1 K pz
32 0.240249 1 K py 33 -0.160665 1 K pz
23 -0.151247 1 K py 24 0.101147 1 K pz
72 -0.086889 2 Cl py 75 -0.064157 2 Cl py
13 0.060694 1 K py 73 0.058109 2 Cl pz
Vector 23 Occ=0.000000D+00 E=-9.839553D-02
MO Center= -1.1D+00, -2.1D-14, -2.8D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.017610 1 K dxz 47 0.680254 1 K dxy
36 0.358201 1 K dxz 42 0.346852 1 K dxz
67 0.282848 2 Cl pz 35 0.239450 1 K dxy
41 0.231863 1 K dxy 76 -0.216352 2 Cl pz
66 0.189061 2 Cl py 75 -0.144624 2 Cl py
Vector 24 Occ=0.000000D+00 E=-9.826960D-02
MO Center= -1.1D+00, -4.1D-15, 6.3D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.007330 1 K dxy 48 -0.673371 1 K dxz
35 0.356747 1 K dxy 41 0.346031 1 K dxy
66 0.299584 2 Cl py 36 -0.238476 1 K dxz
42 -0.231313 1 K dxz 75 -0.206564 2 Cl py
67 -0.200282 2 Cl pz 76 0.138085 2 Cl pz
Vector 25 Occ=0.000000D+00 E=-9.510136D-02
MO Center= -1.2D+00, 2.7D-15, -9.4D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.177825 1 K dyz 38 0.420128 1 K dyz
44 0.407297 1 K dyz 51 0.258518 1 K dzz
49 -0.230546 1 K dyy 7 0.152136 1 K s
64 -0.125732 2 Cl s 39 0.093449 1 K dzz
45 0.090022 1 K dzz 8 -0.088366 1 K s
Vector 26 Occ=0.000000D+00 E=-9.507032D-02
MO Center= -1.3D+00, -1.2D-14, -2.5D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.592170 1 K dyy 51 -0.592118 1 K dzz
50 0.491718 1 K dyz 37 0.211252 1 K dyy
39 -0.211229 1 K dzz 43 0.204801 1 K dyy
45 -0.204783 1 K dzz 38 0.175415 1 K dyz
44 0.170060 1 K dyz 86 0.027716 2 Cl dyy
Vector 27 Occ=0.000000D+00 E=-9.044221D-02
MO Center= 7.6D-01, -2.2D-14, -1.6D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.372404 1 K s 64 -1.154439 2 Cl s
57 0.752893 2 Cl s 8 -0.621595 1 K s
28 0.605560 1 K px 46 -0.412840 1 K dxx
15 -0.293518 1 K s 40 -0.177878 1 K dxx
49 0.153343 1 K dyy 34 -0.150467 1 K dxx
Vector 28 Occ=0.000000D+00 E=-6.955620D-02
MO Center= -3.4D+00, 6.8D-14, 1.5D-14, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.123467 1 K s 8 -0.980719 1 K s
15 -0.608732 1 K s 57 -0.414362 2 Cl s
64 0.409950 2 Cl s 28 -0.262574 1 K px
46 0.263736 1 K dxx 31 0.240823 1 K px
16 0.239373 1 K px 65 0.189448 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.855003D-02
MO Center= -7.5D-01, -3.3D-14, -4.7D-14, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.728668 1 K pz 18 -0.577506 1 K pz
29 0.472773 1 K py 33 -0.378626 1 K pz
17 -0.374786 1 K py 67 -0.341951 2 Cl pz
32 -0.245556 1 K py 66 -0.222459 2 Cl py
24 -0.090376 1 K pz 48 0.084515 1 K dxz
Vector 30 Occ=0.000000D+00 E=-5.840478D-02
MO Center= -8.1D-01, -4.3D-14, 2.3D-14, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.732854 1 K py 17 -0.578491 1 K py
30 -0.475720 1 K pz 32 -0.386828 1 K py
18 0.375432 1 K pz 66 -0.312473 2 Cl py
33 0.251206 1 K pz 67 0.202244 2 Cl pz
23 -0.091582 1 K py 47 0.082456 1 K dxy
Vector 31 Occ=0.000000D+00 E=-4.825480D-02
MO Center= 2.2D+00, 5.7D-14, 1.1D-14, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.207687 2 Cl s 7 1.178001 1 K s
8 -0.937533 1 K s 16 0.930289 1 K px
57 0.866893 2 Cl s 15 0.705778 1 K s
65 0.309976 2 Cl px 46 -0.166750 1 K dxx
28 0.144186 1 K px 31 -0.121208 1 K px
Vector 32 Occ=0.000000D+00 E=-3.442951D-02
MO Center= 8.1D-01, -1.7D-14, -2.5D-14, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.150481 2 Cl pz 66 0.750572 2 Cl py
30 -0.604722 1 K pz 18 -0.586974 1 K pz
29 -0.394595 1 K py 17 -0.383400 1 K py
33 0.356433 1 K pz 48 -0.356400 1 K dxz
76 -0.356191 2 Cl pz 32 0.232991 1 K py
Vector 33 Occ=0.000000D+00 E=-3.422633D-02
MO Center= 8.6D-01, 1.2D-13, -7.7D-14, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.162007 2 Cl py 67 -0.758323 2 Cl pz
29 -0.599308 1 K py 17 -0.555865 1 K py
30 0.391027 1 K pz 47 -0.377079 1 K dxy
18 0.362297 1 K pz 75 -0.345768 2 Cl py
32 0.321768 1 K py 48 0.246362 1 K dxz
Vector 34 Occ=0.000000D+00 E=-3.227989D-02
MO Center= -3.5D+00, -1.6D-13, 9.5D-14, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -3.864950 1 K s 7 3.626271 1 K s
15 1.455756 1 K s 65 0.889455 2 Cl px
28 0.526082 1 K px 16 -0.420119 1 K px
64 -0.274459 2 Cl s 6 -0.193094 1 K s
5 -0.123038 1 K s 57 -0.121697 2 Cl s
Vector 35 Occ=0.000000D+00 E=-2.048139D-02
MO Center= -6.3D-01, 3.0D-14, -1.4D-15, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -1.691463 2 Cl px 31 1.664727 1 K px
28 -1.141939 1 K px 7 -0.931832 1 K s
16 -0.548705 1 K px 74 0.507564 2 Cl px
15 0.380259 1 K s 46 0.288800 1 K dxx
57 0.189357 2 Cl s 49 -0.188239 1 K dyy
Vector 36 Occ=0.000000D+00 E=-1.711179D-02
MO Center= -1.4D+00, 8.6D-15, -5.3D-15, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.622721 1 K py 33 -1.080662 1 K pz
17 -0.866702 1 K py 29 -0.771881 1 K py
66 -0.690307 2 Cl py 18 0.577192 1 K pz
30 0.514019 1 K pz 67 0.459751 2 Cl pz
75 0.243094 2 Cl py 47 0.238811 1 K dxy
Vector 37 Occ=0.000000D+00 E=-1.615311D-02
MO Center= -1.4D+00, 2.9D-14, 4.4D-14, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.619371 1 K pz 32 1.078472 1 K py
18 -0.846561 1 K pz 30 -0.759103 1 K pz
67 -0.722109 2 Cl pz 17 -0.563787 1 K py
29 -0.505568 1 K py 66 -0.480882 2 Cl py
76 0.259296 2 Cl pz 48 0.241068 1 K dxz
Vector 38 Occ=0.000000D+00 E=-3.938230D-03
MO Center= 1.1D+00, -1.4D-14, -1.9D-14, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.587713 2 Cl s 57 -1.898606 2 Cl s
65 -1.630770 2 Cl px 31 -1.512011 1 K px
8 -1.395251 1 K s 16 0.786598 1 K px
15 0.482874 1 K s 7 -0.451384 1 K s
74 0.451444 2 Cl px 86 0.316771 2 Cl dyy
Vector 39 Occ=0.000000D+00 E= 1.266400D-02
MO Center= -5.4D-01, -2.2D-14, 9.1D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.505679 2 Cl s 28 -3.426950 1 K px
7 -2.920407 1 K s 65 -2.100710 2 Cl px
57 -1.251628 2 Cl s 46 -0.870073 1 K dxx
31 0.630196 1 K px 8 -0.587466 1 K s
74 -0.386694 2 Cl px 56 0.354595 2 Cl s
Vector 40 Occ=0.000000D+00 E= 1.068698D-01
MO Center= -1.5D+00, 1.0D-14, -2.5D-15, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.651759 1 K s 8 -5.493664 1 K s
49 -2.307093 1 K dyy 51 -2.306539 1 K dzz
46 -2.157337 1 K dxx 64 -1.677045 2 Cl s
65 1.261415 2 Cl px 5 -1.169805 1 K s
28 1.036370 1 K px 6 0.969109 1 K s
Vector 41 Occ=0.000000D+00 E= 2.394381D-01
MO Center= 2.6D-01, 8.9D-16, 6.1D-16, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.899729 2 Cl dxy 41 0.612096 1 K dxy
85 -0.601755 2 Cl dxz 47 -0.532229 1 K dxy
35 0.446637 1 K dxy 42 -0.409380 1 K dxz
48 0.355966 1 K dxz 36 -0.298717 1 K dxz
75 0.286305 2 Cl py 78 0.238418 2 Cl dxy
Vector 42 Occ=0.000000D+00 E= 2.414402D-01
MO Center= 2.1D-01, -2.7D-15, 8.8D-16, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.884819 2 Cl dxz 42 0.624007 1 K dxz
84 0.591783 2 Cl dxy 48 -0.558253 1 K dxz
36 0.453206 1 K dxz 41 0.417348 1 K dxy
47 -0.373369 1 K dxy 35 0.303114 1 K dxy
76 0.284534 2 Cl pz 79 0.232496 2 Cl dxz
Vector 43 Occ=0.000000D+00 E= 2.489891D-01
MO Center= 6.9D-01, 1.7D-15, -2.3D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.591161 2 Cl dyy 88 -0.591161 2 Cl dzz
87 0.488581 2 Cl dyz 49 0.287892 1 K dyy
51 -0.287890 1 K dzz 43 -0.276854 1 K dyy
45 0.276852 1 K dzz 50 0.237933 1 K dyz
44 -0.228811 1 K dyz 37 -0.185490 1 K dyy
Vector 44 Occ=0.000000D+00 E= 2.517678D-01
MO Center= 6.1D-01, 4.5D-16, -6.8D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.145360 2 Cl dyz 50 0.610681 1 K dyz
44 -0.577855 1 K dyz 38 -0.387289 1 K dyz
81 0.283495 2 Cl dyz 86 -0.263457 2 Cl dyy
65 -0.241953 2 Cl px 64 0.229736 2 Cl s
88 0.209847 2 Cl dzz 28 -0.189130 1 K px
Vector 45 Occ=0.000000D+00 E= 2.743496D-01
MO Center= 1.5D+00, -3.7D-16, 6.7D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -1.934194 2 Cl px 65 1.897323 2 Cl px
57 1.556984 2 Cl s 64 -1.170828 2 Cl s
83 -0.827702 2 Cl dxx 71 0.691114 2 Cl px
28 0.498048 1 K px 7 0.450693 1 K s
25 -0.402911 1 K px 56 -0.398297 2 Cl s
Vector 46 Occ=0.000000D+00 E= 3.004755D-01
MO Center= -5.5D-01, -1.5D-15, 2.4D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.565769 1 K dyy 51 -0.565767 1 K dzz
50 0.467494 1 K dyz 43 -0.421094 1 K dyy
45 0.421087 1 K dzz 86 -0.383128 2 Cl dyy
88 0.383102 2 Cl dzz 44 -0.347947 1 K dyz
87 -0.316560 2 Cl dyz 37 -0.285960 1 K dyy
Vector 47 Occ=0.000000D+00 E= 3.012162D-01
MO Center= -3.9D-01, 6.9D-16, -1.1D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.082405 1 K px 74 1.032360 2 Cl px
50 0.989181 1 K dyz 64 -0.834497 2 Cl s
44 -0.733882 1 K dyz 46 0.703832 1 K dxx
87 -0.699650 2 Cl dyz 57 -0.617613 2 Cl s
38 -0.498372 1 K dyz 86 0.355998 2 Cl dyy
Vector 48 Occ=0.000000D+00 E= 3.047244D-01
MO Center= -1.4D-01, 3.3D-15, -3.4D-16, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.133265 1 K px 64 -1.844045 2 Cl s
74 1.646235 2 Cl px 46 1.278272 1 K dxx
57 -0.662540 2 Cl s 31 -0.579581 1 K px
25 -0.528168 1 K px 22 0.495995 1 K px
50 -0.485700 1 K dyz 71 -0.481668 2 Cl px
Vector 49 Occ=0.000000D+00 E= 3.085484D-01
MO Center= 1.3D+00, -2.2D-15, -3.5D-16, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.980748 2 Cl py 66 -1.322723 2 Cl py
76 -1.328778 2 Cl pz 67 0.887329 2 Cl pz
72 -0.864037 2 Cl py 73 0.579684 2 Cl pz
32 0.340538 1 K py 33 -0.228462 1 K pz
59 0.180443 2 Cl py 41 -0.125206 1 K dxy
Vector 50 Occ=0.000000D+00 E= 3.102317D-01
MO Center= 1.3D+00, 6.9D-16, -3.7D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.973710 2 Cl pz 75 1.324098 2 Cl py
67 -1.314461 2 Cl pz 66 -0.881844 2 Cl py
73 -0.881724 2 Cl pz 72 -0.591472 2 Cl py
33 0.339706 1 K pz 32 0.227885 1 K py
60 0.186055 2 Cl pz 59 0.124804 2 Cl py
Vector 51 Occ=0.000000D+00 E= 3.576789D-01
MO Center= 1.1D+00, -2.1D-16, 8.3D-15, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.437764 2 Cl s 56 -4.028756 2 Cl s
83 -2.353768 2 Cl dxx 86 -2.260672 2 Cl dyy
88 -2.267237 2 Cl dzz 64 -2.166244 2 Cl s
7 -1.116744 1 K s 8 1.047870 1 K s
28 -0.882812 1 K px 31 0.807228 1 K px
Vector 52 Occ=0.000000D+00 E= 3.715254D-01
MO Center= -2.3D-01, 3.4D-15, -2.6D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.303329 1 K dxy 84 0.905584 2 Cl dxy
48 -0.870659 1 K dxz 41 -0.660045 1 K dxy
85 -0.604932 2 Cl dxz 42 0.440929 1 K dxz
35 -0.415604 1 K dxy 29 0.325439 1 K py
36 0.277637 1 K dxz 75 -0.251318 2 Cl py
Vector 53 Occ=0.000000D+00 E= 3.719134D-01
MO Center= -1.8D-01, -2.0D-15, -2.1D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.289640 1 K dxz 85 0.923789 2 Cl dxz
47 0.861492 1 K dxy 42 -0.650444 1 K dxz
84 0.617122 2 Cl dxy 41 -0.434501 1 K dxy
36 -0.408216 1 K dxz 30 0.324853 1 K pz
35 -0.272690 1 K dxy 76 -0.247263 2 Cl pz
Vector 54 Occ=0.000000D+00 E= 4.226457D-01
MO Center= -7.1D-01, -7.3D-16, 9.6D-16, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.989466 1 K s 64 -3.800864 2 Cl s
57 3.378027 2 Cl s 28 2.101684 1 K px
65 2.017771 2 Cl px 56 -1.291249 2 Cl s
46 0.964249 1 K dxx 83 -0.962653 2 Cl dxx
49 -0.875429 1 K dyy 51 -0.874253 1 K dzz
Vector 55 Occ=0.000000D+00 E= 5.195450D-01
MO Center= -1.2D+00, -2.7D-16, -3.2D-16, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.508707 1 K pz 24 -1.098065 1 K pz
26 1.008928 1 K py 30 -0.831836 1 K pz
23 -0.734316 1 K py 29 -0.556279 1 K py
33 0.484258 1 K pz 32 0.323841 1 K py
14 0.181685 1 K pz 18 -0.151775 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.208533D-01
MO Center= -1.2D+00, -3.4D-15, 1.9D-15, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.508775 1 K py 23 -1.097777 1 K py
27 -1.008973 1 K pz 29 -0.831236 1 K py
24 0.734124 1 K pz 30 0.555878 1 K pz
32 0.483221 1 K py 33 -0.323148 1 K pz
13 0.181714 1 K py 17 -0.151470 1 K py
Vector 57 Occ=0.000000D+00 E= 7.255462D-01
MO Center= -5.3D-01, 3.2D-16, 4.7D-16, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.091434 2 Cl s 25 -1.913836 1 K px
74 -1.736962 2 Cl px 56 -1.633700 2 Cl s
7 1.331742 1 K s 46 -1.309188 1 K dxx
22 1.238172 1 K px 86 -1.136234 2 Cl dyy
88 -1.139475 2 Cl dzz 65 0.789039 2 Cl px
Vector 58 Occ=0.000000D+00 E= 8.959051D-01
MO Center= -1.2D+00, 4.0D-16, -5.2D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.153708 1 K s 7 -2.390800 1 K s
5 -2.153476 1 K s 40 -1.685056 1 K dxx
43 -1.660410 1 K dyy 45 -1.660671 1 K dzz
46 1.010687 1 K dxx 8 0.976830 1 K s
49 0.943303 1 K dyy 51 0.942887 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.498889D+00
MO Center= 1.3D+00, 8.7D-15, 4.3D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 13.305253 2 Cl s 83 -4.488259 2 Cl dxx
86 -4.498193 2 Cl dyy 88 -4.499165 2 Cl dzz
64 -2.350280 2 Cl s 55 -1.521605 2 Cl s
56 -1.033168 2 Cl s 80 -0.807526 2 Cl dyy
82 -0.805364 2 Cl dzz 77 -0.681263 2 Cl dxx
Vector 60 Occ=0.000000D+00 E= 1.772684D+00
MO Center= -1.3D+00, 1.7D-16, 8.5D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.061395 1 K dyy 45 1.061364 1 K dzz
37 0.991531 1 K dyy 39 -0.991490 1 K dzz
44 -0.896214 1 K dyz 38 0.837218 1 K dyz
49 0.324429 1 K dyy 51 -0.324403 1 K dzz
50 0.273933 1 K dyz 80 -0.038263 2 Cl dyy
Vector 61 Occ=0.000000D+00 E= 1.772688D+00
MO Center= -1.3D+00, -5.8D-17, -1.0D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.122769 1 K dyz 38 1.983023 1 K dyz
50 0.648854 1 K dyz 45 -0.449988 1 K dzz
43 0.446231 1 K dyy 39 0.421294 1 K dzz
37 -0.415925 1 K dyy 51 0.138662 1 K dzz
49 -0.135280 1 K dyy 81 -0.075991 2 Cl dyz
Vector 62 Occ=0.000000D+00 E= 1.793355D+00
MO Center= -1.3D+00, 1.3D-16, 5.3D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.950269 1 K dxz 36 1.791164 1 K dxz
41 -1.304427 1 K dxy 35 1.198011 1 K dxy
48 0.691642 1 K dxz 47 0.462601 1 K dxy
67 -0.087305 2 Cl pz 70 -0.061550 2 Cl pz
66 -0.058393 2 Cl py 30 0.049434 1 K pz
Vector 63 Occ=0.000000D+00 E= 1.794234D+00
MO Center= -1.3D+00, 3.9D-17, -1.1D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.950622 1 K dxy 35 1.790931 1 K dxy
42 1.304664 1 K dxz 36 -1.197855 1 K dxz
47 0.692130 1 K dxy 48 -0.462928 1 K dxz
66 -0.087135 2 Cl py 69 -0.062100 2 Cl py
67 0.058280 2 Cl pz 29 0.050027 1 K py
Vector 64 Occ=0.000000D+00 E= 1.814881D+00
MO Center= -8.7D-01, -5.6D-17, -3.8D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.567349 1 K s 40 -1.454406 1 K dxx
64 -1.167698 2 Cl s 34 1.133658 1 K dxx
57 -0.959147 2 Cl s 28 0.952464 1 K px
65 0.785816 2 Cl px 71 0.686304 2 Cl px
46 0.680967 1 K dxx 37 -0.587649 1 K dyy
Vector 65 Occ=0.000000D+00 E= 2.046390D+00
MO Center= 1.4D+00, -1.6D-15, -5.0D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.758206 2 Cl pz 70 1.626289 2 Cl pz
72 -1.174337 2 Cl py 69 1.086231 2 Cl py
76 1.088160 2 Cl pz 75 0.726802 2 Cl py
60 -0.638216 2 Cl pz 67 -0.548724 2 Cl pz
59 -0.426279 2 Cl py 66 -0.366504 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.047138D+00
MO Center= 1.4D+00, -2.7D-15, 6.7D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.764216 2 Cl py 69 1.626355 2 Cl py
73 1.178361 2 Cl pz 75 1.092868 2 Cl py
70 -1.086276 2 Cl pz 76 -0.729951 2 Cl pz
59 -0.636484 2 Cl py 66 -0.550744 2 Cl py
60 0.425119 2 Cl pz 67 0.367853 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.078825D+00
MO Center= 1.2D+00, 8.0D-16, -1.7D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -2.074079 2 Cl px 68 1.898173 2 Cl px
74 1.419677 2 Cl px 57 -0.967204 2 Cl s
58 -0.738552 2 Cl px 65 -0.708633 2 Cl px
40 -0.336895 1 K dxx 7 -0.296024 1 K s
34 0.292785 1 K dxx 56 0.289017 2 Cl s
Vector 68 Occ=0.000000D+00 E= 2.122609D+00
MO Center= 1.4D+00, -4.1D-15, -3.4D-15, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.882247 2 Cl dyy 82 -0.882247 2 Cl dzz
81 0.729180 2 Cl dyz 86 -0.563036 2 Cl dyy
88 0.563036 2 Cl dzz 87 -0.465351 2 Cl dyz
43 -0.060601 1 K dyy 45 0.060600 1 K dzz
44 -0.050087 1 K dyz 49 0.048054 1 K dyy
Vector 69 Occ=0.000000D+00 E= 2.124727D+00
MO Center= 1.4D+00, -1.8D-16, -6.8D-16, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.764305 2 Cl dyz 87 -1.126045 2 Cl dyz
82 0.376477 2 Cl dzz 80 -0.352625 2 Cl dyy
86 0.237242 2 Cl dyy 88 -0.228098 2 Cl dzz
44 -0.120550 1 K dyz 50 0.095860 1 K dyz
38 0.089342 1 K dyz 43 0.027320 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.159656D+00
MO Center= 1.5D+00, -3.0D-16, -6.4D-16, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.577003 2 Cl dxz 85 -1.070339 2 Cl dxz
78 1.054657 2 Cl dxy 84 -0.715813 2 Cl dxy
48 -0.270069 1 K dxz 73 -0.258689 2 Cl pz
70 0.228580 2 Cl pz 76 0.191472 2 Cl pz
47 -0.180614 1 K dxy 72 -0.173005 2 Cl py
Vector 71 Occ=0.000000D+00 E= 2.166198D+00
MO Center= 1.5D+00, -3.4D-16, 7.0D-16, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.577288 2 Cl dxy 84 -1.072712 2 Cl dxy
79 -1.054848 2 Cl dxz 85 0.717401 2 Cl dxz
47 -0.269951 1 K dxy 72 -0.252708 2 Cl py
69 0.222576 2 Cl py 75 0.187799 2 Cl py
48 0.180536 1 K dxz 73 0.169004 2 Cl pz
Vector 72 Occ=0.000000D+00 E= 2.309475D+00
MO Center= 1.3D+00, -7.9D-16, -8.6D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.774199 2 Cl s 77 -1.109331 2 Cl dxx
86 -0.925901 2 Cl dyy 88 -0.919113 2 Cl dzz
74 -0.667822 2 Cl px 40 -0.514977 1 K dxx
56 -0.494474 2 Cl s 80 0.490755 2 Cl dyy
82 0.480725 2 Cl dzz 25 -0.425156 1 K px
Vector 73 Occ=0.000000D+00 E= 3.557102D+00
MO Center= -1.3D+00, 2.7D-15, 3.8D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100607 1 K pz 21 -1.823589 1 K pz
23 1.404718 1 K py 20 -1.219471 1 K py
27 -0.993344 1 K pz 26 -0.664269 1 K py
14 0.526292 1 K pz 13 0.351942 1 K py
30 0.298077 1 K pz 29 0.199330 1 K py
Vector 74 Occ=0.000000D+00 E= 3.557808D+00
MO Center= -1.3D+00, 2.5D-15, -1.6D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100789 1 K py 20 -1.823561 1 K py
24 -1.404840 1 K pz 21 1.219452 1 K pz
26 -0.993548 1 K py 27 0.664406 1 K pz
13 0.526247 1 K py 14 -0.351912 1 K pz
29 0.298030 1 K py 30 -0.199299 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.687535D+00
MO Center= -1.3D+00, 8.5D-17, 6.2D-18, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.706938 1 K px 19 -2.227719 1 K px
25 -1.464977 1 K px 57 0.728587 2 Cl s
12 0.628150 1 K px 56 -0.569933 2 Cl s
74 -0.458899 2 Cl px 7 0.414503 1 K s
46 -0.384251 1 K dxx 5 0.299234 1 K s
Vector 76 Occ=0.000000D+00 E= 4.237913D+00
MO Center= 1.3D+00, 1.2D-16, -4.2D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.841886 2 Cl s 6 8.503339 1 K s
56 7.076028 2 Cl s 5 -5.468130 1 K s
86 -3.762766 2 Cl dyy 88 -3.763039 2 Cl dzz
83 -3.699108 2 Cl dxx 55 -3.552354 2 Cl s
77 -3.107989 2 Cl dxx 80 -3.065514 2 Cl dyy
Vector 77 Occ=0.000000D+00 E= 4.371058D+00
MO Center= -1.1D+00, -5.4D-15, -2.3D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.443487 1 K s 5 -22.685237 1 K s
40 -9.447944 1 K dxx 43 -9.406964 1 K dyy
45 -9.406878 1 K dzz 57 -2.135552 2 Cl s
56 -1.837589 2 Cl s 4 1.745390 1 K s
83 0.953762 2 Cl dxx 55 0.904128 2 Cl s
Vector 78 Occ=0.000000D+00 E= 1.405351D+01
MO Center= 1.4D+00, 9.6D-17, 2.5D-18, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.033358 2 Cl s 57 3.920216 2 Cl s
54 -3.139450 2 Cl s 77 -2.551094 2 Cl dxx
80 -2.546595 2 Cl dyy 82 -2.547031 2 Cl dzz
86 -1.753142 2 Cl dyy 88 -1.753063 2 Cl dzz
83 -1.739547 2 Cl dxx 55 1.415162 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.647317D+01
MO Center= -1.3D+00, -2.4D-17, -4.6D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 20.917503 1 K s 5 -18.545568 1 K s
4 5.953092 1 K s 40 -5.468097 1 K dxx
43 -5.461397 1 K dyy 45 -5.461395 1 K dzz
3 -3.115984 1 K s 34 1.849618 1 K dxx
37 1.846936 1 K dyy 39 1.846934 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.034483D+01
MO Center= -1.3D+00, 5.3D-16, 5.2D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 190.726010 1 K s 5 -49.186199 1 K s
40 -47.027490 1 K dxx 43 -47.091326 1 K dyy
45 -47.091329 1 K dzz 34 -26.435482 1 K dxx
37 -26.402146 1 K dyy 39 -26.402144 1 K dzz
3 -5.435389 1 K s 7 4.926552 1 K s
Vector 81 Occ=0.000000D+00 E= 2.556585D+01
MO Center= 1.4D+00, -4.1D-16, -6.2D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.859564 2 Cl pz 60 2.831649 2 Cl pz
70 -2.009814 2 Cl pz 62 1.912365 2 Cl py
59 1.893697 2 Cl py 69 -1.344086 2 Cl py
73 1.046189 2 Cl pz 72 0.699650 2 Cl py
76 -0.517405 2 Cl pz 75 -0.346020 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.557911D+01
MO Center= 1.4D+00, -9.9D-17, 7.8D-17, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.859501 2 Cl py 59 2.831440 2 Cl py
69 -2.009278 2 Cl py 63 -1.912323 2 Cl pz
60 -1.893557 2 Cl pz 70 1.343727 2 Cl pz
72 1.045936 2 Cl py 73 -0.699481 2 Cl pz
75 -0.517240 2 Cl py 76 0.345910 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.567341D+01
MO Center= 1.4D+00, -1.8D-16, 5.5D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.577708 1 K s 61 3.445592 2 Cl px
58 3.414884 2 Cl px 68 -2.439801 2 Cl px
5 -2.407814 1 K s 40 -2.380508 1 K dxx
43 -2.386292 1 K dyy 45 -2.386292 1 K dzz
34 -1.372362 1 K dxx 37 -1.352097 1 K dyy
Vector 84 Occ=0.000000D+00 E= 9.368218D+01
MO Center= -1.3D+00, 3.1D-17, 5.1D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929597 1 K pz 14 -0.640667 1 K pz
10 0.621664 1 K py 21 0.526994 1 K pz
13 -0.428443 1 K py 24 -0.385083 1 K pz
20 0.352425 1 K py 23 -0.257522 1 K py
27 0.159774 1 K pz 26 0.106848 1 K py
Vector 85 Occ=0.000000D+00 E= 9.368222D+01
MO Center= -1.3D+00, 1.1D-16, -7.1D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929597 1 K py 13 -0.640668 1 K py
11 -0.621664 1 K pz 20 0.526996 1 K py
14 0.428444 1 K pz 23 -0.385086 1 K py
21 -0.352426 1 K pz 24 0.257524 1 K pz
26 0.159776 1 K py 27 -0.106849 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.376547D+01
MO Center= -1.3D+00, -7.7D-18, -4.0D-18, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118645 1 K px 12 -0.773416 1 K px
19 0.647881 1 K px 6 0.537361 1 K s
22 -0.495400 1 K px 25 0.230757 1 K px
57 -0.135053 2 Cl s 5 -0.129345 1 K s
43 -0.128923 1 K dyy 45 -0.128923 1 K dzz
Vector 87 Occ=0.000000D+00 E= 2.208201D+02
MO Center= 1.4D+00, 5.7D-18, -8.2D-18, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978381 2 Cl s 54 -1.762953 2 Cl s
52 -1.555140 2 Cl s 56 1.127649 2 Cl s
57 0.879913 2 Cl s 55 0.796097 2 Cl s
77 -0.604371 2 Cl dxx 80 -0.603377 2 Cl dyy
82 -0.603382 2 Cl dzz 86 -0.389847 2 Cl dyy
Vector 88 Occ=0.000000D+00 E= 2.938360D+02
MO Center= -1.3D+00, 9.1D-18, 1.8D-18, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.614565 1 K s 40 -4.761079 1 K dxx
43 -4.770741 1 K dyy 45 -4.770742 1 K dzz
34 -3.871086 1 K dxx 37 -3.866367 1 K dyy
39 -3.866367 1 K dzz 4 -1.919223 1 K s
2 -1.848501 1 K s 5 -1.827784 1 K s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 19 21
overlap 1.000 0.973 1.000 1.000 0.974 0.996 1.000 1.000 1.000 0.995
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 22 23 24 25 26 27 28 29 30
overlap 1.000 1.000 0.994 1.000 1.000 1.000 0.999 0.999 0.998 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 37 36 38 39 40
overlap 0.999 0.992 1.000 0.999 1.000 0.995 1.000 0.999 0.997 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 44 43 42 41 45 50 48 46 47 49
overlap 0.877 0.963 0.987 1.000 0.908 0.997 0.701 0.963 0.771 1.000
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 53 52 54 55 56 57 58 59 60
overlap 0.999 0.987 1.000 0.999 1.000 1.000 0.999 1.000 0.999 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 69 68 70
overlap 1.000 1.000 1.000 0.999 1.000 1.000 0.998 0.994 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 0.997 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88
beta 81 82 83 84 85 86 87 88
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7525 (Exact = 0.7500)
center of mass
--------------
x = 0.00390631 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 485.771135028562 0.000000000000
0.000000000000 0.000000000000 485.771135028562
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -17.000000 36.000000
1 1 0 0 -1.949332 -2.306657 0.357326 0.000000
1 0 1 0 -0.000000 0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -8.783777 -126.518484 -118.762392 236.497099
2 1 1 0 -0.000000 0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -15.701040 -8.434556 -7.266484 0.000000
2 0 1 1 0.767870 -0.007371 0.775240 0.000000
2 0 0 2 -15.066391 -8.440649 -6.625742 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.424428 0.000000 0.000000 0.025243 -0.000000 -0.000000
2 Cl 2.709655 0.000000 0.000000 -0.025243 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.99 |
----------------------------------------
| WALL | 0.01 | 1.17 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -1059.92739752 0.0D+00 0.02524 0.02524 0.00000 0.00000 12.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.71684 -0.02524
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
Time after variat. SCF: 13.4
Time prior to 1st pass: 13.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253836
Stack Space remaining (MW): 62.26 62258348
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1059.9283325555 -1.12D+03 7.26D-05 7.88D-06 14.3
7.48D-05 7.49D-06
d= 0,ls=0.0,diis 2 -1059.9283391658 -6.61D-06 1.21D-05 1.05D-06 15.0
1.08D-05 8.92D-07
d= 0,ls=0.0,diis 3 -1059.9283395565 -3.91D-07 4.16D-06 2.01D-07 15.7
3.76D-06 1.71D-07
Total DFT energy = -1059.928339556466
One electron energy = -1576.768163971395
Coulomb energy = 515.940301584143
Exchange-Corr. energy = -61.540458721961
Nuclear repulsion energy = 62.439981552746
Numeric. integr. density = 35.000000241823
Total iterative time = 2.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.299943D+02
MO Center= -1.3D+00, 7.5D-18, -5.3D-20, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685108 1 K s 1 0.385977 1 K s
6 -0.122441 1 K s 5 0.054703 1 K s
3 0.035908 1 K s 40 0.030654 1 K dxx
43 0.030670 1 K dyy 45 0.030670 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017946D+02
MO Center= 1.4D+00, 2.8D-18, -5.0D-19, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653940 2 Cl s 52 0.411619 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.341234D+01
MO Center= -1.3D+00, -1.5D-15, -1.7D-15, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560612 1 K s 3 0.528619 1 K s
2 -0.336794 1 K s 6 -0.225089 1 K s
5 0.172975 1 K s 1 -0.119985 1 K s
40 0.055151 1 K dxx 43 0.055206 1 K dyy
45 0.055205 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.075798D+01
MO Center= -1.3D+00, 1.9D-15, 2.9D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761507 1 K pz 13 0.509274 1 K py
11 0.081880 1 K pz 21 0.064975 1 K pz
10 0.054759 1 K py 20 0.043453 1 K py
Vector 5 Occ=1.000000D+00 E=-1.075788D+01
MO Center= -1.3D+00, 6.5D-16, -4.2D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761510 1 K py 14 -0.509276 1 K pz
10 0.081880 1 K py 20 0.064968 1 K py
11 -0.054759 1 K pz 21 -0.043449 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.075754D+01
MO Center= -1.3D+00, -1.1D-15, -7.7D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916113 1 K px 9 0.098506 1 K px
19 0.078199 1 K px
Vector 7 Occ=1.000000D+00 E=-9.705453D+00
MO Center= 1.4D+00, 6.9D-16, 4.2D-16, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.612076 2 Cl s 54 0.501365 2 Cl s
53 -0.327383 2 Cl s 52 -0.121804 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.480853D+00
MO Center= 1.4D+00, -3.6D-16, -5.5D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025302 2 Cl pz 59 0.685693 2 Cl py
63 0.277240 2 Cl pz 62 0.185410 2 Cl py
70 0.044132 2 Cl pz 69 0.029514 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.457838D+00
MO Center= 1.4D+00, -3.6D-16, 2.4D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234069 2 Cl px 61 0.333548 2 Cl px
68 0.051808 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.457134D+00
MO Center= 1.4D+00, 1.5D-16, -2.3D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025859 2 Cl py 60 -0.686065 2 Cl pz
62 0.277267 2 Cl py 63 -0.185428 2 Cl pz
69 0.042996 2 Cl py 70 -0.028755 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.587406D+00
MO Center= -1.3D+00, 8.3D-16, 7.8D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890075 1 K s 5 0.510622 1 K s
4 -0.430089 1 K s 3 -0.276344 1 K s
2 0.122857 1 K s 40 -0.065641 1 K dxx
43 -0.065418 1 K dyy 45 -0.065285 1 K dzz
1 0.041486 1 K s 34 -0.027634 1 K dxx
Vector 12 Occ=1.000000D+00 E=-1.046517D+00
MO Center= 1.3D+00, 1.5D-15, -6.3D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.731566 2 Cl s 55 -0.406837 2 Cl s
57 0.310335 2 Cl s 54 -0.222922 2 Cl s
53 0.109232 2 Cl s 22 0.094732 1 K px
88 0.073640 2 Cl dzz 25 0.068769 1 K px
83 0.058838 2 Cl dxx 86 0.058789 2 Cl dyy
Vector 13 Occ=1.000000D+00 E=-9.546089D-01
MO Center= -1.3D+00, -1.0D-15, -1.2D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.450595 1 K pz 23 0.301344 1 K py
27 0.293508 1 K pz 14 -0.264369 1 K pz
21 0.217566 1 K pz 26 0.196289 1 K py
13 -0.176802 1 K py 20 0.145502 1 K py
11 -0.026315 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.538743D-01
MO Center= -1.3D+00, 3.8D-16, -4.7D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.450948 1 K py 24 -0.301580 1 K pz
26 0.293144 1 K py 13 -0.264470 1 K py
20 0.217663 1 K py 27 -0.196046 1 K pz
14 0.176869 1 K pz 21 -0.145566 1 K pz
10 -0.026325 1 K py
Vector 15 Occ=1.000000D+00 E=-9.515370D-01
MO Center= -1.2D+00, -1.6D-15, 4.1D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.531576 1 K px 25 0.343283 1 K px
12 -0.311284 1 K px 19 0.256222 1 K px
56 -0.180142 2 Cl s 55 0.095590 2 Cl s
57 -0.061951 2 Cl s 54 0.051952 2 Cl s
9 -0.030986 1 K px 71 -0.029343 2 Cl px
Vector 16 Occ=1.000000D+00 E=-5.999813D-01
MO Center= 1.4D+00, -1.2D-16, -1.2D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.505964 2 Cl pz 72 0.338374 2 Cl py
60 -0.304703 2 Cl pz 76 0.269481 2 Cl pz
70 0.229921 2 Cl pz 59 -0.203776 2 Cl py
75 0.180222 2 Cl py 69 0.153765 2 Cl py
63 -0.075292 2 Cl pz 62 -0.050353 2 Cl py
Vector 17 Occ=1.000000D+00 E=-5.535145D-01
MO Center= 1.4D+00, -3.5D-15, -1.3D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.585340 2 Cl px 58 -0.355484 2 Cl px
74 0.346006 2 Cl px 68 0.267541 2 Cl px
6 0.111745 1 K s 65 -0.096043 2 Cl px
22 0.094474 1 K px 7 -0.091470 1 K s
61 -0.087175 2 Cl px 56 0.074423 2 Cl s
Vector 18 Occ=1.000000D+00 E=-5.448747D-01
MO Center= 1.4D+00, 1.4D-15, -1.3D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.487459 2 Cl py 73 -0.325999 2 Cl pz
59 -0.298019 2 Cl py 75 0.292795 2 Cl py
69 0.226344 2 Cl py 60 0.199307 2 Cl pz
76 -0.195812 2 Cl pz 70 -0.151372 2 Cl pz
62 -0.073229 2 Cl py 63 0.048973 2 Cl pz
Vector 19 Occ=0.000000D+00 E=-2.038393D-01
MO Center= -1.5D+00, -3.0D-14, -9.0D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.606994 1 K s 6 -0.413383 1 K s
57 -0.178049 2 Cl s 51 0.165269 1 K dzz
49 0.160476 1 K dyy 8 0.154320 1 K s
4 0.117921 1 K s 5 -0.117914 1 K s
56 -0.098178 2 Cl s 64 0.094573 2 Cl s
Vector 20 Occ=0.000000D+00 E=-1.332382D-01
MO Center= -1.2D+00, 1.5D-12, 2.2D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.651467 1 K pz 29 0.436130 1 K py
33 0.215173 1 K pz 24 -0.152716 1 K pz
32 0.144043 1 K py 23 -0.102233 1 K py
73 -0.095845 2 Cl pz 48 0.073765 1 K dxz
85 -0.066365 2 Cl dxz 72 -0.064156 2 Cl py
Vector 21 Occ=0.000000D+00 E=-1.329190D-01
MO Center= -1.2D+00, -1.3D-12, -2.2D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.536821 1 K px 31 0.413661 1 K px
46 -0.315406 1 K dxx 64 0.247207 2 Cl s
57 -0.239890 2 Cl s 8 0.212587 1 K s
56 -0.147092 2 Cl s 22 -0.124020 1 K px
7 -0.122471 1 K s 40 -0.106422 1 K dxx
Vector 22 Occ=0.000000D+00 E=-1.307408D-01
MO Center= -1.3D+00, -1.1D-13, 6.6D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.651095 1 K py 30 -0.435866 1 K pz
32 0.237200 1 K py 33 -0.158797 1 K pz
23 -0.151620 1 K py 24 0.101504 1 K pz
72 -0.086485 2 Cl py 13 0.060816 1 K py
75 -0.060569 2 Cl py 73 0.057904 2 Cl pz
Vector 23 Occ=0.000000D+00 E=-1.031962D-01
MO Center= -1.2D+00, -1.7D-14, -2.6D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.993239 1 K dxz 47 0.664198 1 K dxy
36 0.348894 1 K dxz 42 0.337853 1 K dxz
67 0.293425 2 Cl pz 35 0.233310 1 K dxy
41 0.225927 1 K dxy 66 0.196174 2 Cl py
33 -0.172615 1 K pz 76 -0.168471 2 Cl pz
Vector 24 Occ=0.000000D+00 E=-9.883980D-02
MO Center= -1.1D+00, -4.1D-15, 3.3D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.002094 1 K dxy 48 -0.670093 1 K dxz
35 0.355776 1 K dxy 41 0.345166 1 K dxy
66 0.302522 2 Cl py 36 -0.237907 1 K dxz
42 -0.230813 1 K dxz 67 -0.202343 2 Cl pz
75 -0.197038 2 Cl py 32 -0.135942 1 K py
Vector 25 Occ=0.000000D+00 E=-9.511062D-02
MO Center= -1.2D+00, -5.4D-15, 6.4D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.165603 1 K dyz 38 0.416580 1 K dyz
44 0.404129 1 K dyz 51 0.269258 1 K dzz
49 -0.238756 1 K dyy 7 0.143822 1 K s
64 -0.121422 2 Cl s 39 0.099304 1 K dzz
45 0.094401 1 K dzz 57 0.086658 2 Cl s
Vector 26 Occ=0.000000D+00 E=-9.509957D-02
MO Center= -1.3D+00, 7.6D-15, -1.6D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.587372 1 K dyy 51 -0.586802 1 K dzz
50 0.511368 1 K dyz 37 0.209969 1 K dyy
39 -0.209649 1 K dzz 43 0.203628 1 K dyy
45 -0.203391 1 K dzz 38 0.182751 1 K dyz
44 0.177265 1 K dyz 88 -0.032994 2 Cl dzz
Vector 27 Occ=0.000000D+00 E=-9.155434D-02
MO Center= 6.3D-01, -5.7D-15, 1.8D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.340772 1 K s 64 -1.182354 2 Cl s
57 0.742770 2 Cl s 28 0.607581 1 K px
8 -0.574414 1 K s 46 -0.431664 1 K dxx
15 -0.272900 1 K s 40 -0.184555 1 K dxx
49 0.162531 1 K dyy 34 -0.156657 1 K dxx
Vector 28 Occ=0.000000D+00 E=-7.057542D-02
MO Center= -3.3D+00, 6.1D-14, 9.9D-14, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.211182 1 K s 8 -1.054843 1 K s
15 -0.603883 1 K s 57 -0.399953 2 Cl s
64 0.387143 2 Cl s 46 0.267289 1 K dxx
31 0.216468 1 K px 28 -0.212770 1 K px
16 0.210238 1 K px 65 0.189513 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.958915D-02
MO Center= -6.3D-01, -1.0D-13, -1.5D-13, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.755043 1 K pz 18 -0.539641 1 K pz
29 0.502705 1 K py 33 -0.392740 1 K pz
67 -0.391116 2 Cl pz 17 -0.359314 1 K py
32 -0.261464 1 K py 66 -0.260445 2 Cl py
48 0.097295 1 K dxz 85 -0.096185 2 Cl dxz
Vector 30 Occ=0.000000D+00 E=-5.828768D-02
MO Center= -8.3D-01, -4.0D-13, 2.7D-13, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.720224 1 K py 17 -0.578187 1 K py
30 -0.479573 1 K pz 18 0.384961 1 K pz
32 -0.380271 1 K py 66 -0.302272 2 Cl py
33 0.253232 1 K pz 67 0.201234 2 Cl pz
23 -0.090293 1 K py 47 0.081474 1 K dxy
Vector 31 Occ=0.000000D+00 E=-4.926175D-02
MO Center= 1.9D+00, 4.3D-13, -2.4D-13, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.203233 2 Cl s 7 1.115189 1 K s
16 0.919178 1 K px 8 -0.850783 1 K s
57 0.837101 2 Cl s 15 0.658584 1 K s
65 0.334983 2 Cl px 46 -0.150182 1 K dxx
86 -0.111745 2 Cl dyy 88 -0.111596 2 Cl dzz
Vector 32 Occ=0.000000D+00 E=-3.840053D-02
MO Center= 7.3D-01, 7.2D-14, 1.1D-13, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.132579 2 Cl pz 66 0.755230 2 Cl py
18 -0.534091 1 K pz 30 -0.485907 1 K pz
48 -0.395363 1 K dxz 17 -0.356168 1 K py
29 -0.324120 1 K py 76 -0.303172 2 Cl pz
47 -0.263643 1 K dxy 75 -0.202075 2 Cl py
Vector 33 Occ=0.000000D+00 E=-3.403337D-02
MO Center= 8.7D-01, -1.1D-12, 7.6D-13, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.147377 2 Cl py 67 -0.765237 2 Cl pz
29 -0.593374 1 K py 17 -0.548426 1 K py
30 0.395646 1 K pz 47 -0.380680 1 K dxy
18 0.365746 1 K pz 75 -0.336682 2 Cl py
32 0.320945 1 K py 48 0.253889 1 K dxz
Vector 34 Occ=0.000000D+00 E=-3.303131D-02
MO Center= -3.4D+00, 1.0D-12, -8.4D-13, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -3.844957 1 K s 7 3.657321 1 K s
15 1.473518 1 K s 65 0.904214 2 Cl px
28 0.607233 1 K px 16 -0.399556 1 K px
64 -0.371768 2 Cl s 6 -0.195135 1 K s
5 -0.123136 1 K s 74 -0.077019 2 Cl px
Vector 35 Occ=0.000000D+00 E=-2.135037D-02
MO Center= -5.8D-01, -1.4D-14, -4.6D-14, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -1.670390 2 Cl px 31 1.636767 1 K px
28 -1.105765 1 K px 7 -0.915483 1 K s
16 -0.537604 1 K px 74 0.501751 2 Cl px
15 0.382336 1 K s 46 0.300409 1 K dxx
49 -0.186638 1 K dyy 51 -0.186284 1 K dzz
Vector 36 Occ=0.000000D+00 E=-1.803138D-02
MO Center= -1.5D+00, 3.1D-14, 4.6D-14, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.638472 1 K pz 32 1.089236 1 K py
18 -0.899457 1 K pz 30 -0.807416 1 K pz
17 -0.597976 1 K py 67 -0.588883 2 Cl pz
29 -0.536796 1 K py 66 -0.391259 2 Cl py
48 0.228772 1 K dxz 76 0.190468 2 Cl pz
Vector 37 Occ=0.000000D+00 E=-1.708198D-02
MO Center= -1.4D+00, 2.8D-14, -1.8D-14, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.623766 1 K py 33 -1.079406 1 K pz
17 -0.866613 1 K py 29 -0.775809 1 K py
66 -0.682938 2 Cl py 18 0.576056 1 K pz
30 0.515689 1 K pz 67 0.454213 2 Cl pz
47 0.240899 1 K dxy 75 0.236615 2 Cl py
Vector 38 Occ=0.000000D+00 E=-5.855681D-03
MO Center= 1.1D+00, 6.5D-15, -1.3D-14, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.338298 2 Cl s 57 -1.730175 2 Cl s
31 -1.557515 1 K px 65 -1.526671 2 Cl px
8 -1.355807 1 K s 16 0.827476 1 K px
15 0.477473 1 K s 74 0.438358 2 Cl px
7 -0.326310 1 K s 88 0.289988 2 Cl dzz
Vector 39 Occ=0.000000D+00 E= 7.828982D-03
MO Center= -5.2D-01, 9.1D-15, 3.0D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.398834 2 Cl s 28 -3.299788 1 K px
7 -2.498314 1 K s 65 -2.049343 2 Cl px
57 -1.306591 2 Cl s 8 -0.863945 1 K s
46 -0.862715 1 K dxx 31 0.571273 1 K px
74 -0.353606 2 Cl px 56 0.342828 2 Cl s
Vector 40 Occ=0.000000D+00 E= 1.063923D-01
MO Center= -1.4D+00, 1.4D-15, -4.5D-16, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.672909 1 K s 8 -5.466625 1 K s
49 -2.304411 1 K dyy 51 -2.303852 1 K dzz
46 -2.126305 1 K dxx 64 -1.757545 2 Cl s
65 1.310958 2 Cl px 5 -1.168150 1 K s
28 1.116259 1 K px 6 0.961091 1 K s
Vector 41 Occ=0.000000D+00 E= 2.056800D-01
MO Center= 1.2D+00, 3.2D-17, 2.5D-16, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.294668 2 Cl dyz 64 -0.684486 2 Cl s
65 0.517659 2 Cl px 28 0.499122 1 K px
57 0.392237 2 Cl s 81 0.332829 2 Cl dyz
8 0.295695 1 K s 44 -0.288558 1 K dyz
88 0.274840 2 Cl dzz 83 -0.262313 2 Cl dxx
Vector 42 Occ=0.000000D+00 E= 2.086829D-01
MO Center= 1.2D+00, -4.8D-15, 2.0D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.669628 2 Cl dyy 88 -0.669626 2 Cl dzz
87 0.553462 2 Cl dyz 80 0.171879 2 Cl dyy
82 -0.171879 2 Cl dzz 43 -0.154238 1 K dyy
45 0.154239 1 K dzz 81 0.142062 2 Cl dyz
44 -0.127480 1 K dyz 49 0.121561 1 K dyy
Vector 43 Occ=0.000000D+00 E= 2.109120D-01
MO Center= 5.6D-01, 4.6D-15, -2.1D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.007334 2 Cl dxz 84 0.673667 2 Cl dxy
42 0.525706 1 K dxz 36 0.392627 1 K dxz
41 0.351577 1 K dxy 48 -0.326212 1 K dxz
79 0.269280 2 Cl dxz 35 0.262577 1 K dxy
76 0.251514 2 Cl pz 30 0.237906 1 K pz
Vector 44 Occ=0.000000D+00 E= 2.350537D-01
MO Center= 3.1D-01, -5.6D-16, 2.2D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.921161 2 Cl dxy 85 -0.616041 2 Cl dxz
41 0.598638 1 K dxy 47 -0.502488 1 K dxy
35 0.436773 1 K dxy 42 -0.400345 1 K dxz
48 0.336045 1 K dxz 36 -0.292096 1 K dxz
75 0.261188 2 Cl py 78 0.243603 2 Cl dxy
Vector 45 Occ=0.000000D+00 E= 2.658272D-01
MO Center= 1.3D+00, 1.1D-15, 1.7D-15, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.828059 2 Cl px 74 -1.622405 2 Cl px
57 1.316821 2 Cl s 64 -1.317966 2 Cl s
83 -0.825094 2 Cl dxx 28 0.745489 1 K px
71 0.592233 2 Cl px 25 -0.420113 1 K px
8 0.400264 1 K s 49 0.391109 1 K dyy
Vector 46 Occ=0.000000D+00 E= 2.843886D-01
MO Center= 1.3D+00, -1.1D-14, -1.6D-14, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.998889 2 Cl pz 67 -1.351829 2 Cl pz
75 1.336620 2 Cl py 66 -0.903956 2 Cl py
73 -0.836796 2 Cl pz 72 -0.559542 2 Cl py
33 0.347091 1 K pz 32 0.232100 1 K py
60 0.177869 2 Cl pz 30 -0.120943 1 K pz
Vector 47 Occ=0.000000D+00 E= 2.924256D-01
MO Center= -8.7D-01, 5.6D-15, 8.7D-15, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.168114 1 K dyz 74 -0.945301 2 Cl px
44 -0.899031 1 K dyz 28 -0.634976 1 K px
38 -0.609035 1 K dyz 46 -0.490876 1 K dxx
57 0.443712 2 Cl s 64 0.426530 2 Cl s
87 -0.383020 2 Cl dyz 65 0.304289 2 Cl px
Vector 48 Occ=0.000000D+00 E= 2.926208D-01
MO Center= -1.1D+00, -9.0D-16, -7.5D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.623201 1 K dyy 51 -0.623096 1 K dzz
50 0.517444 1 K dyz 43 -0.479272 1 K dyy
45 0.479137 1 K dzz 44 -0.397917 1 K dyz
37 -0.324651 1 K dyy 39 0.324591 1 K dzz
38 -0.269557 1 K dyz 86 -0.208012 2 Cl dyy
Vector 49 Occ=0.000000D+00 E= 3.010162D-01
MO Center= -3.1D-02, 2.7D-14, -1.2D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.141417 1 K px 74 1.998163 2 Cl px
64 -1.708737 2 Cl s 46 1.360561 1 K dxx
57 -0.885455 2 Cl s 31 -0.610086 1 K px
71 -0.605693 2 Cl px 25 -0.513228 1 K px
22 0.497196 1 K px 86 0.423637 2 Cl dyy
Vector 50 Occ=0.000000D+00 E= 3.048878D-01
MO Center= 1.3D+00, -3.4D-14, 2.4D-14, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.985726 2 Cl py 66 -1.329186 2 Cl py
76 -1.327785 2 Cl pz 67 0.888774 2 Cl pz
72 -0.858729 2 Cl py 73 0.574211 2 Cl pz
32 0.337551 1 K py 33 -0.225702 1 K pz
59 0.179762 2 Cl py 60 -0.120203 2 Cl pz
Vector 51 Occ=0.000000D+00 E= 3.506983D-01
MO Center= 1.1D+00, 1.4D-14, -5.8D-15, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.513844 2 Cl s 56 -4.076985 2 Cl s
83 -2.352945 2 Cl dxx 64 -2.307885 2 Cl s
86 -2.270956 2 Cl dyy 88 -2.279801 2 Cl dzz
8 1.028098 1 K s 7 -0.965536 1 K s
28 -0.822622 1 K px 31 0.817675 1 K px
Vector 52 Occ=0.000000D+00 E= 3.560299D-01
MO Center= -5.5D-01, 1.6D-15, 1.2D-15, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.360152 1 K dxz 47 0.909565 1 K dxy
85 0.767339 2 Cl dxz 42 -0.737499 1 K dxz
84 0.513132 2 Cl dxy 41 -0.493188 1 K dxy
36 -0.474407 1 K dxz 35 -0.317252 1 K dxy
30 0.275631 1 K pz 76 -0.222969 2 Cl pz
Vector 53 Occ=0.000000D+00 E= 3.690424D-01
MO Center= -2.8D-01, -2.6D-15, 1.2D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.306338 1 K dxy 84 0.882357 2 Cl dxy
48 -0.873577 1 K dxz 41 -0.672654 1 K dxy
85 -0.590058 2 Cl dxz 42 0.449816 1 K dxz
35 -0.427808 1 K dxy 29 0.307660 1 K py
36 0.286082 1 K dxz 75 -0.247609 2 Cl py
Vector 54 Occ=0.000000D+00 E= 4.205141D-01
MO Center= -7.6D-01, -5.4D-16, -1.1D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.974441 1 K s 64 -3.693293 2 Cl s
57 2.902664 2 Cl s 28 2.157347 1 K px
65 1.996884 2 Cl px 56 -1.117218 2 Cl s
46 1.004731 1 K dxx 49 -0.891667 1 K dyy
51 -0.891306 1 K dzz 83 -0.867527 2 Cl dxx
Vector 55 Occ=0.000000D+00 E= 5.185969D-01
MO Center= -1.3D+00, 1.3D-15, 1.5D-15, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.513117 1 K pz 24 -1.100835 1 K pz
26 1.011605 1 K py 30 -0.841944 1 K pz
23 -0.735971 1 K py 29 -0.562892 1 K py
33 0.490435 1 K pz 32 0.327886 1 K py
14 0.182050 1 K pz 18 -0.153430 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.203514D-01
MO Center= -1.3D+00, 1.3D-15, -9.2D-16, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.510726 1 K py 23 -1.098949 1 K py
27 -1.010006 1 K pz 29 -0.836102 1 K py
24 0.734710 1 K pz 30 0.558976 1 K pz
32 0.486775 1 K py 33 -0.325434 1 K pz
13 0.181872 1 K py 17 -0.152406 1 K py
Vector 57 Occ=0.000000D+00 E= 7.139110D-01
MO Center= -5.2D-01, -3.1D-16, -5.4D-16, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.907669 2 Cl s 25 -1.904632 1 K px
74 -1.716278 2 Cl px 56 -1.564052 2 Cl s
7 1.256727 1 K s 22 1.243127 1 K px
46 -1.247744 1 K dxx 86 -1.092854 2 Cl dyy
88 -1.081078 2 Cl dzz 65 0.803172 2 Cl px
Vector 58 Occ=0.000000D+00 E= 8.952338D-01
MO Center= -1.3D+00, 3.4D-16, -4.1D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.139789 1 K s 7 -2.431492 1 K s
5 -2.146484 1 K s 40 -1.680778 1 K dxx
43 -1.654723 1 K dyy 45 -1.654975 1 K dzz
46 1.052390 1 K dxx 8 0.989004 1 K s
49 0.950846 1 K dyy 51 0.950232 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.485833D+00
MO Center= 1.4D+00, 2.8D-15, 2.2D-17, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 13.381315 2 Cl s 88 -4.528450 2 Cl dzz
83 -4.494537 2 Cl dxx 86 -4.516634 2 Cl dyy
64 -2.311742 2 Cl s 55 -1.517595 2 Cl s
56 -1.082307 2 Cl s 80 -0.801825 2 Cl dyy
82 -0.778116 2 Cl dzz 77 -0.696781 2 Cl dxx
Vector 60 Occ=0.000000D+00 E= 1.772317D+00
MO Center= -1.3D+00, 7.5D-17, 1.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.073377 1 K dyy 45 1.073251 1 K dzz
37 1.002696 1 K dyy 39 -1.002594 1 K dzz
44 -0.835895 1 K dyz 38 0.780858 1 K dyz
49 0.327990 1 K dyy 51 -0.327904 1 K dzz
50 0.255405 1 K dyz 80 -0.042758 2 Cl dyy
Vector 61 Occ=0.000000D+00 E= 1.772325D+00
MO Center= -1.3D+00, -3.5D-17, -2.1D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.146608 1 K dyz 38 2.005261 1 K dyz
50 0.655906 1 K dyz 43 0.421013 1 K dyy
45 -0.414873 1 K dzz 37 -0.392903 1 K dyy
39 0.387943 1 K dzz 49 -0.129816 1 K dyy
51 0.125593 1 K dzz 81 -0.085600 2 Cl dyz
Vector 62 Occ=0.000000D+00 E= 1.792566D+00
MO Center= -1.3D+00, -1.1D-16, -1.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.946207 1 K dxz 36 1.788676 1 K dxz
41 -1.301458 1 K dxy 35 1.196114 1 K dxy
48 0.686969 1 K dxz 47 0.459387 1 K dxy
70 -0.089534 2 Cl pz 73 0.078254 2 Cl pz
67 -0.074617 2 Cl pz 76 -0.070059 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.793747D+00
MO Center= -1.3D+00, -5.0D-17, -6.0D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.948808 1 K dxy 35 1.789875 1 K dxy
42 1.303197 1 K dxz 36 -1.196916 1 K dxz
47 0.688892 1 K dxy 48 -0.460672 1 K dxz
66 -0.081882 2 Cl py 69 -0.071779 2 Cl py
72 0.058257 2 Cl py 75 -0.056843 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.816026D+00
MO Center= -9.2D-01, -2.7D-17, 4.0D-18, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.552583 1 K s 40 -1.463860 1 K dxx
64 -1.222541 2 Cl s 34 1.147542 1 K dxx
28 0.954362 1 K px 65 0.788316 2 Cl px
46 0.687912 1 K dxx 71 0.652689 2 Cl px
39 -0.587758 1 K dzz 37 -0.583187 1 K dyy
Vector 65 Occ=0.000000D+00 E= 1.995466D+00
MO Center= 1.4D+00, 1.2D-17, -2.2D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.771156 2 Cl pz 70 1.625796 2 Cl pz
72 -1.184495 2 Cl py 76 1.107302 2 Cl pz
69 1.087283 2 Cl py 75 0.740531 2 Cl py
60 -0.635898 2 Cl pz 67 -0.559357 2 Cl pz
59 -0.425269 2 Cl py 66 -0.374083 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.039012D+00
MO Center= 1.4D+00, 4.8D-15, 1.7D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.765915 2 Cl py 69 1.626726 2 Cl py
73 1.180989 2 Cl pz 75 1.095238 2 Cl py
70 -1.087904 2 Cl pz 76 -0.732460 2 Cl pz
59 -0.636575 2 Cl py 66 -0.551423 2 Cl py
60 0.425722 2 Cl pz 67 0.368773 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.066850D+00
MO Center= 1.3D+00, -3.1D-15, -1.8D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -2.082859 2 Cl px 68 1.904668 2 Cl px
74 1.423470 2 Cl px 57 -0.921382 2 Cl s
58 -0.741440 2 Cl px 65 -0.727039 2 Cl px
40 -0.319241 1 K dxx 7 -0.309099 1 K s
56 0.291405 2 Cl s 34 0.272782 1 K dxx
Vector 68 Occ=0.000000D+00 E= 2.089163D+00
MO Center= 1.4D+00, -3.4D-15, 1.6D-15, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.751639 2 Cl dyz 87 -1.126414 2 Cl dyz
82 0.444981 2 Cl dzz 86 0.295969 2 Cl dyy
80 -0.278896 2 Cl dyy 57 -0.239231 2 Cl s
83 0.184077 2 Cl dxx 88 -0.169529 2 Cl dzz
44 -0.130533 1 K dyz 38 0.098739 1 K dyz
Vector 69 Occ=0.000000D+00 E= 2.089957D+00
MO Center= 1.4D+00, -3.8D-15, -3.3D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.881104 2 Cl dyy 82 -0.881104 2 Cl dzz
81 0.728244 2 Cl dyz 86 -0.566545 2 Cl dyy
88 0.566546 2 Cl dzz 87 -0.468257 2 Cl dyz
43 -0.065543 1 K dyy 45 0.065543 1 K dzz
44 -0.054172 1 K dyz 37 0.049556 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.126668D+00
MO Center= 1.5D+00, 2.6D-15, 3.7D-15, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.577391 2 Cl dxz 85 -1.077188 2 Cl dxz
78 1.054914 2 Cl dxy 84 -0.720393 2 Cl dxy
48 -0.278384 1 K dxz 73 -0.235089 2 Cl pz
70 0.206538 2 Cl pz 47 -0.186175 1 K dxy
76 0.175802 2 Cl pz 72 -0.157217 2 Cl py
Vector 71 Occ=0.000000D+00 E= 2.162199D+00
MO Center= 1.5D+00, 9.8D-16, 1.8D-16, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.578061 2 Cl dxy 84 -1.072520 2 Cl dxy
79 -1.055362 2 Cl dxz 85 0.717270 2 Cl dxz
47 -0.272198 1 K dxy 72 -0.240111 2 Cl py
69 0.211606 2 Cl py 48 0.182038 1 K dxz
75 0.177786 2 Cl py 73 0.160582 2 Cl pz
Vector 72 Occ=0.000000D+00 E= 2.291655D+00
MO Center= 1.3D+00, -4.4D-16, 9.8D-18, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.626294 2 Cl s 77 -1.087266 2 Cl dxx
86 -0.889941 2 Cl dyy 88 -0.844849 2 Cl dzz
74 -0.680024 2 Cl px 80 0.533771 2 Cl dyy
56 -0.505870 2 Cl s 40 -0.496615 1 K dxx
82 0.462958 2 Cl dzz 25 -0.409697 1 K px
Vector 73 Occ=0.000000D+00 E= 3.556522D+00
MO Center= -1.3D+00, -1.2D-15, -1.8D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100480 1 K pz 21 -1.823568 1 K pz
23 1.404639 1 K py 20 -1.219462 1 K py
27 -0.993176 1 K pz 26 -0.664160 1 K py
14 0.526294 1 K pz 13 0.351945 1 K py
30 0.298310 1 K pz 29 0.199487 1 K py
Vector 74 Occ=0.000000D+00 E= 3.557259D+00
MO Center= -1.3D+00, -2.4D-15, 1.5D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100635 1 K py 20 -1.823531 1 K py
24 -1.404743 1 K pz 21 1.219437 1 K pz
26 -0.993364 1 K py 27 0.664285 1 K pz
13 0.526249 1 K py 14 -0.351915 1 K pz
29 0.298258 1 K py 30 -0.199452 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.683194D+00
MO Center= -1.3D+00, -1.8D-17, 3.1D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.698658 1 K px 19 -2.226101 1 K px
25 -1.450647 1 K px 57 0.738672 2 Cl s
12 0.628268 1 K px 56 -0.512570 2 Cl s
74 -0.449142 2 Cl px 7 0.411807 1 K s
46 -0.371852 1 K dxx 5 0.251763 1 K s
Vector 76 Occ=0.000000D+00 E= 4.218072D+00
MO Center= 1.3D+00, 4.9D-16, 4.2D-17, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.917226 2 Cl s 6 7.413401 1 K s
56 7.135406 2 Cl s 5 -4.772714 1 K s
86 -3.795894 2 Cl dyy 88 -3.798531 2 Cl dzz
83 -3.734063 2 Cl dxx 55 -3.580902 2 Cl s
77 -3.133597 2 Cl dxx 80 -3.092355 2 Cl dyy
Vector 77 Occ=0.000000D+00 E= 4.369137D+00
MO Center= -1.2D+00, 3.8D-15, 6.4D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.663074 1 K s 5 -22.835441 1 K s
40 -9.503272 1 K dxx 43 -9.466951 1 K dyy
45 -9.466853 1 K dzz 57 -1.855844 2 Cl s
4 1.757925 1 K s 56 -1.606738 2 Cl s
34 0.846738 1 K dxx 83 0.829033 2 Cl dxx
Vector 78 Occ=0.000000D+00 E= 1.403694D+01
MO Center= 1.4D+00, 5.0D-17, -1.2D-17, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.032065 2 Cl s 57 3.913791 2 Cl s
54 -3.139867 2 Cl s 77 -2.550448 2 Cl dxx
80 -2.545104 2 Cl dyy 82 -2.544582 2 Cl dzz
86 -1.751635 2 Cl dyy 88 -1.751855 2 Cl dzz
83 -1.737789 2 Cl dxx 55 1.416302 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.647270D+01
MO Center= -1.3D+00, 8.6D-17, -2.0D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 20.856720 1 K s 5 -18.529638 1 K s
4 5.953293 1 K s 40 -5.453009 1 K dxx
43 -5.446307 1 K dyy 45 -5.446305 1 K dzz
3 -3.114266 1 K s 34 1.857918 1 K dxx
37 1.855274 1 K dyy 39 1.855273 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.031359D+01
MO Center= -1.3D+00, -9.0D-16, -1.3D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 190.582993 1 K s 5 -49.161461 1 K s
40 -46.995654 1 K dxx 43 -47.056431 1 K dyy
45 -47.056436 1 K dzz 34 -26.409340 1 K dxx
37 -26.377898 1 K dyy 39 -26.377894 1 K dzz
3 -5.431570 1 K s 7 4.926136 1 K s
Vector 81 Occ=0.000000D+00 E= 2.553420D+01
MO Center= 1.4D+00, -1.3D-16, -2.2D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.859355 2 Cl pz 60 2.831045 2 Cl pz
70 -2.008847 2 Cl pz 62 1.912255 2 Cl py
59 1.893322 2 Cl py 69 -1.343459 2 Cl py
73 1.046105 2 Cl pz 72 0.699605 2 Cl py
76 -0.517019 2 Cl pz 75 -0.345768 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.557351D+01
MO Center= 1.4D+00, -5.0D-16, 3.4D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.859399 2 Cl py 59 2.831233 2 Cl py
69 -2.008890 2 Cl py 63 -1.912284 2 Cl pz
60 -1.893447 2 Cl pz 70 1.343488 2 Cl pz
72 1.045658 2 Cl py 73 -0.699306 2 Cl pz
75 -0.516520 2 Cl py 76 0.345434 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.566987D+01
MO Center= 1.4D+00, 8.9D-17, -2.2D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.121540 1 K s 61 3.445356 2 Cl px
58 3.414596 2 Cl px 5 -2.577706 1 K s
40 -2.520308 1 K dxx 43 -2.519802 1 K dyy
45 -2.519802 1 K dzz 68 -2.439685 2 Cl px
34 -1.432588 1 K dxx 37 -1.415698 1 K dyy
Vector 84 Occ=0.000000D+00 E= 9.368149D+01
MO Center= -1.3D+00, 2.8D-17, 3.2D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929592 1 K pz 14 -0.640662 1 K pz
10 0.621669 1 K py 21 0.526976 1 K pz
13 -0.428446 1 K py 24 -0.385049 1 K pz
20 0.352418 1 K py 23 -0.257503 1 K py
27 0.159745 1 K pz 26 0.106830 1 K py
Vector 85 Occ=0.000000D+00 E= 9.368156D+01
MO Center= -1.3D+00, 9.1D-17, -5.7D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929592 1 K py 13 -0.640663 1 K py
11 -0.621669 1 K pz 20 0.526979 1 K py
14 0.428446 1 K pz 23 -0.385052 1 K py
21 -0.352419 1 K pz 24 0.257505 1 K pz
26 0.159747 1 K py 27 -0.106832 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.376128D+01
MO Center= -1.3D+00, 8.9D-18, 8.1D-19, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118630 1 K px 12 -0.773297 1 K px
19 0.647244 1 K px 6 0.492255 1 K s
22 -0.493818 1 K px 25 0.228548 1 K px
57 -0.129569 2 Cl s 5 -0.119533 1 K s
43 -0.118059 1 K dyy 45 -0.118059 1 K dzz
Vector 87 Occ=0.000000D+00 E= 2.208143D+02
MO Center= 1.4D+00, 1.1D-17, 1.8D-18, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978369 2 Cl s 54 -1.762921 2 Cl s
52 -1.555144 2 Cl s 56 1.127887 2 Cl s
57 0.878192 2 Cl s 55 0.796170 2 Cl s
77 -0.604259 2 Cl dxx 80 -0.603260 2 Cl dyy
82 -0.603258 2 Cl dzz 86 -0.389438 2 Cl dyy
Vector 88 Occ=0.000000D+00 E= 2.938263D+02
MO Center= -1.3D+00, 8.0D-18, 3.8D-20, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.572432 1 K s 40 -4.751121 1 K dxx
43 -4.760401 1 K dyy 45 -4.760401 1 K dzz
34 -3.864583 1 K dxx 37 -3.860106 1 K dyy
39 -3.860106 1 K dzz 4 -1.918880 1 K s
2 -1.848286 1 K s 5 -1.818087 1 K s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.299943D+02
MO Center= -1.3D+00, 7.4D-18, -1.1D-19, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685108 1 K s 1 0.385977 1 K s
6 -0.122442 1 K s 5 0.054704 1 K s
3 0.035908 1 K s 40 0.030654 1 K dxx
43 0.030670 1 K dyy 45 0.030670 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017877D+02
MO Center= 1.4D+00, 3.0D-19, 1.2D-18, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653937 2 Cl s 52 0.411649 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.341235D+01
MO Center= -1.3D+00, 8.2D-16, 1.2D-15, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560612 1 K s 3 0.528620 1 K s
2 -0.336794 1 K s 6 -0.225095 1 K s
5 0.172977 1 K s 1 -0.119985 1 K s
40 0.055152 1 K dxx 43 0.055208 1 K dyy
45 0.055206 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.075795D+01
MO Center= -1.3D+00, -1.5D-15, -2.3D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761507 1 K pz 13 0.509273 1 K py
11 0.081879 1 K pz 21 0.064976 1 K pz
10 0.054758 1 K py 20 0.043454 1 K py
Vector 5 Occ=1.000000D+00 E=-1.075788D+01
MO Center= -1.3D+00, -6.5D-18, 6.3D-18, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761510 1 K py 14 -0.509275 1 K pz
10 0.081880 1 K py 20 0.064969 1 K py
11 -0.054759 1 K pz 21 -0.043449 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.075756D+01
MO Center= -1.3D+00, 7.8D-16, 1.3D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916113 1 K px 9 0.098506 1 K px
19 0.078198 1 K px
Vector 7 Occ=1.000000D+00 E=-9.698806D+00
MO Center= 1.4D+00, 7.5D-16, 5.7D-16, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.613070 2 Cl s 54 0.500612 2 Cl s
53 -0.327296 2 Cl s 52 -0.121781 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.458561D+00
MO Center= 1.4D+00, -3.4D-16, -5.4D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025339 2 Cl pz 59 0.685717 2 Cl py
63 0.277310 2 Cl pz 62 0.185457 2 Cl py
70 0.044486 2 Cl pz 69 0.029751 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.453883D+00
MO Center= 1.4D+00, -5.9D-16, 1.1D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234188 2 Cl px 61 0.333643 2 Cl px
68 0.051788 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.453166D+00
MO Center= 1.4D+00, 3.0D-16, -1.7D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025960 2 Cl py 60 -0.686132 2 Cl pz
62 0.277346 2 Cl py 63 -0.185481 2 Cl pz
69 0.042977 2 Cl py 70 -0.028742 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.587409D+00
MO Center= -1.3D+00, 1.3D-16, -1.7D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890100 1 K s 5 0.510723 1 K s
4 -0.430108 1 K s 3 -0.276355 1 K s
2 0.122857 1 K s 40 -0.065612 1 K dxx
43 -0.065419 1 K dyy 45 -0.065294 1 K dzz
1 0.041487 1 K s 34 -0.027678 1 K dxx
Vector 12 Occ=1.000000D+00 E=-9.982525D-01
MO Center= 9.1D-01, 3.4D-16, 1.3D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.644790 2 Cl s 55 -0.365831 2 Cl s
57 0.308130 2 Cl s 22 0.212882 1 K px
54 -0.206078 2 Cl s 25 0.145242 1 K px
12 -0.127019 1 K px 19 0.103901 1 K px
53 0.100310 2 Cl s 83 0.069278 2 Cl dxx
Vector 13 Occ=1.000000D+00 E=-9.544962D-01
MO Center= -1.3D+00, 1.0D-16, 1.9D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.450546 1 K pz 23 0.301310 1 K py
27 0.293633 1 K pz 14 -0.264384 1 K pz
21 0.217596 1 K pz 26 0.196372 1 K py
13 -0.176811 1 K py 20 0.145521 1 K py
11 -0.026316 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.539105D-01
MO Center= -1.3D+00, -1.9D-16, 2.8D-18, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.450924 1 K py 24 -0.301563 1 K pz
26 0.293165 1 K py 13 -0.264472 1 K py
20 0.217674 1 K py 27 -0.196059 1 K pz
14 0.176871 1 K pz 21 -0.145573 1 K pz
10 -0.026325 1 K py
Vector 15 Occ=1.000000D+00 E=-9.461274D-01
MO Center= -7.8D-01, -2.9D-16, -6.5D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.496266 1 K px 56 -0.329713 2 Cl s
25 0.319078 1 K px 12 -0.290206 1 K px
19 0.239159 1 K px 55 0.182299 2 Cl s
57 -0.142838 2 Cl s 54 0.102264 2 Cl s
53 -0.049702 2 Cl s 86 -0.031885 2 Cl dyy
Vector 16 Occ=1.000000D+00 E=-5.374913D-01
MO Center= 1.4D+00, 1.0D-15, 2.0D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.576904 2 Cl px 74 0.354510 2 Cl px
58 -0.352386 2 Cl px 68 0.265768 2 Cl px
6 0.102293 1 K s 7 -0.097097 1 K s
22 0.096147 1 K px 65 -0.095888 2 Cl px
61 -0.086049 2 Cl px 64 0.075124 2 Cl s
Vector 17 Occ=1.000000D+00 E=-5.286547D-01
MO Center= 1.4D+00, -1.5D-16, -6.4D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.479722 2 Cl py 73 -0.320825 2 Cl pz
75 0.302320 2 Cl py 59 -0.295306 2 Cl py
69 0.224850 2 Cl py 76 -0.202184 2 Cl pz
60 0.197492 2 Cl pz 70 -0.150373 2 Cl pz
62 -0.072263 2 Cl py 63 0.048328 2 Cl pz
Vector 18 Occ=0.000000D+00 E=-4.378238D-01
MO Center= 1.4D+00, -9.7D-17, -3.0D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.460960 2 Cl pz 76 0.328353 2 Cl pz
72 0.308277 2 Cl py 60 -0.284411 2 Cl pz
75 0.219593 2 Cl py 70 0.211956 2 Cl pz
59 -0.190206 2 Cl py 69 0.141750 2 Cl py
63 -0.069071 2 Cl pz 62 -0.046193 2 Cl py
Vector 19 Occ=0.000000D+00 E=-2.034194D-01
MO Center= -1.5D+00, 2.6D-14, -8.6D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.619120 1 K s 6 -0.412257 1 K s
57 -0.191298 2 Cl s 51 0.167089 1 K dzz
49 0.161401 1 K dyy 8 0.151845 1 K s
4 0.117760 1 K s 5 -0.118116 1 K s
74 0.088695 2 Cl px 56 -0.084533 2 Cl s
Vector 20 Occ=0.000000D+00 E=-1.318395D-01
MO Center= -1.3D+00, 3.2D-13, 6.3D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.571279 1 K px 31 0.414683 1 K px
46 -0.319154 1 K dxx 57 -0.243947 2 Cl s
8 0.216511 1 K s 64 0.178931 2 Cl s
22 -0.125420 1 K px 56 -0.124635 2 Cl s
40 -0.110417 1 K dxx 7 -0.080417 1 K s
Vector 21 Occ=0.000000D+00 E=-1.311348D-01
MO Center= -1.3D+00, -1.2D-13, -1.8D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.666816 1 K pz 29 0.445996 1 K py
33 0.224449 1 K pz 24 -0.152701 1 K pz
32 0.150117 1 K py 23 -0.102130 1 K py
73 -0.091725 2 Cl pz 76 -0.075370 2 Cl pz
14 0.061267 1 K pz 72 -0.061346 2 Cl py
Vector 22 Occ=0.000000D+00 E=-1.306883D-01
MO Center= -1.3D+00, -2.2D-13, 1.5D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.651455 1 K py 30 -0.435680 1 K pz
32 0.239291 1 K py 33 -0.160039 1 K pz
23 -0.151495 1 K py 24 0.101321 1 K pz
72 -0.086477 2 Cl py 75 -0.063726 2 Cl py
13 0.060760 1 K py 73 0.057838 2 Cl pz
Vector 23 Occ=0.000000D+00 E=-9.862464D-02
MO Center= -1.1D+00, -4.0D-15, -6.4D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.015502 1 K dxz 47 0.678991 1 K dxy
36 0.358183 1 K dxz 42 0.346799 1 K dxz
67 0.283653 2 Cl pz 35 0.239490 1 K dxy
41 0.231877 1 K dxy 76 -0.212731 2 Cl pz
66 0.189643 2 Cl py 75 -0.142233 2 Cl py
Vector 24 Occ=0.000000D+00 E=-9.848881D-02
MO Center= -1.1D+00, 1.0D-16, 1.7D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.005374 1 K dxy 48 -0.672210 1 K dxz
35 0.356726 1 K dxy 41 0.345975 1 K dxy
66 0.300049 2 Cl py 36 -0.238514 1 K dxz
42 -0.231326 1 K dxz 75 -0.203050 2 Cl py
67 -0.200633 2 Cl pz 76 0.135767 2 Cl pz
Vector 25 Occ=0.000000D+00 E=-9.512435D-02
MO Center= -1.3D+00, -1.7D-16, -8.1D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.176808 1 K dyz 38 0.420450 1 K dyz
44 0.407793 1 K dyz 51 0.259076 1 K dzz
49 -0.231690 1 K dyy 7 0.147185 1 K s
64 -0.122019 2 Cl s 39 0.093803 1 K dzz
45 0.090383 1 K dzz 8 -0.085604 1 K s
Vector 26 Occ=0.000000D+00 E=-9.509435D-02
MO Center= -1.3D+00, 5.4D-15, -3.8D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.591527 1 K dyy 51 -0.591435 1 K dzz
50 0.493283 1 K dyz 37 0.211369 1 K dyy
39 -0.211327 1 K dzz 43 0.205006 1 K dyy
45 -0.204971 1 K dzz 38 0.176260 1 K dyz
44 0.170957 1 K dyz 86 0.026797 2 Cl dyy
Vector 27 Occ=0.000000D+00 E=-9.047316D-02
MO Center= 7.4D-01, 6.0D-15, -9.5D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.359542 1 K s 64 -1.152425 2 Cl s
57 0.761050 2 Cl s 8 -0.612576 1 K s
28 0.599137 1 K px 46 -0.417810 1 K dxx
15 -0.292158 1 K s 40 -0.178867 1 K dxx
49 0.154821 1 K dyy 34 -0.152133 1 K dxx
Vector 28 Occ=0.000000D+00 E=-6.973451D-02
MO Center= -3.4D+00, 1.7D-15, -3.4D-14, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.131052 1 K s 8 -0.989178 1 K s
15 -0.608069 1 K s 57 -0.416978 2 Cl s
64 0.407566 2 Cl s 46 0.268187 1 K dxx
28 -0.250636 1 K px 31 0.236189 1 K px
16 0.234829 1 K px 6 -0.182899 1 K s
Vector 29 Occ=0.000000D+00 E=-5.849251D-02
MO Center= -7.8D-01, 3.2D-14, 4.9D-14, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.724577 1 K pz 18 -0.580962 1 K pz
29 0.467786 1 K py 33 -0.378846 1 K pz
17 -0.375204 1 K py 67 -0.333878 2 Cl pz
32 -0.244442 1 K py 66 -0.216246 2 Cl py
24 -0.090139 1 K pz 48 0.083067 1 K dxz
Vector 30 Occ=0.000000D+00 E=-5.835557D-02
MO Center= -8.3D-01, -9.2D-14, 5.7D-14, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.728989 1 K py 17 -0.581633 1 K py
30 -0.470930 1 K pz 32 -0.387181 1 K py
18 0.375607 1 K pz 66 -0.305062 2 Cl py
33 0.250261 1 K pz 67 0.196381 2 Cl pz
23 -0.091356 1 K py 47 0.080985 1 K dxy
Vector 31 Occ=0.000000D+00 E=-4.835772D-02
MO Center= 2.1D+00, 5.0D-14, -5.1D-14, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.176578 2 Cl s 7 1.148194 1 K s
16 0.932489 1 K px 8 -0.920057 1 K s
57 0.862450 2 Cl s 15 0.692559 1 K s
65 0.311890 2 Cl px 46 -0.170841 1 K dxx
28 0.121543 1 K px 31 -0.117839 1 K px
Vector 32 Occ=0.000000D+00 E=-3.407850D-02
MO Center= 8.2D-01, 1.5D-13, 2.3D-13, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.146735 2 Cl pz 66 0.748835 2 Cl py
30 -0.606880 1 K pz 18 -0.587442 1 K pz
29 -0.396420 1 K py 17 -0.384079 1 K py
33 0.366163 1 K pz 48 -0.357672 1 K dxz
76 -0.358184 2 Cl pz 32 0.239609 1 K py
Vector 33 Occ=0.000000D+00 E=-3.387534D-02
MO Center= 8.7D-01, 3.3D-13, -2.1D-13, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.158198 2 Cl py 67 -0.756578 2 Cl pz
29 -0.600944 1 K py 17 -0.556490 1 K py
30 0.392438 1 K pz 47 -0.378170 1 K dxy
18 0.363052 1 K pz 75 -0.347778 2 Cl py
32 0.331076 1 K py 48 0.247304 1 K dxz
Vector 34 Occ=0.000000D+00 E=-3.240520D-02
MO Center= -3.5D+00, -4.1D-13, 7.5D-15, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -3.864235 1 K s 7 3.610672 1 K s
15 1.462703 1 K s 65 0.871852 2 Cl px
28 0.535313 1 K px 16 -0.410891 1 K px
64 -0.266422 2 Cl s 6 -0.195012 1 K s
5 -0.123792 1 K s 57 -0.123946 2 Cl s
Vector 35 Occ=0.000000D+00 E=-2.071541D-02
MO Center= -5.5D-01, -3.1D-16, 6.5D-15, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -1.679464 2 Cl px 31 1.631437 1 K px
28 -1.103022 1 K px 7 -0.895988 1 K s
16 -0.526542 1 K px 74 0.512439 2 Cl px
15 0.388415 1 K s 46 0.294248 1 K dxx
57 0.200341 2 Cl s 49 -0.188176 1 K dyy
Vector 36 Occ=0.000000D+00 E=-1.712852D-02
MO Center= -1.4D+00, -2.4D-14, 1.6D-14, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.620645 1 K py 33 -1.079721 1 K pz
17 -0.864518 1 K py 29 -0.771496 1 K py
66 -0.693286 2 Cl py 18 0.575992 1 K pz
30 0.513979 1 K pz 67 0.461897 2 Cl pz
75 0.244403 2 Cl py 47 0.240766 1 K dxy
Vector 37 Occ=0.000000D+00 E=-1.617051D-02
MO Center= -1.4D+00, -4.8D-14, -7.0D-14, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.617003 1 K pz 32 1.077327 1 K py
18 -0.844199 1 K pz 30 -0.758643 1 K pz
67 -0.725274 2 Cl pz 17 -0.562420 1 K py
29 -0.505459 1 K py 66 -0.483209 2 Cl py
76 0.260808 2 Cl pz 48 0.243179 1 K dxz
Vector 38 Occ=0.000000D+00 E=-4.371295D-03
MO Center= 9.8D-01, 6.4D-15, 1.5D-15, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.309097 2 Cl s 57 -1.802273 2 Cl s
31 -1.572308 1 K px 65 -1.493150 2 Cl px
8 -1.328061 1 K s 16 0.811434 1 K px
74 0.463459 2 Cl px 15 0.454699 1 K s
7 -0.301977 1 K s 86 0.296372 2 Cl dyy
Vector 39 Occ=0.000000D+00 E= 1.171847D-02
MO Center= -4.7D-01, -6.7D-15, -1.9D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.554228 2 Cl s 28 -3.369071 1 K px
7 -2.796917 1 K s 65 -2.168734 2 Cl px
57 -1.390074 2 Cl s 46 -0.854853 1 K dxx
8 -0.724910 1 K s 31 0.549511 1 K px
56 0.375983 2 Cl s 74 -0.340150 2 Cl px
Vector 40 Occ=0.000000D+00 E= 1.068856D-01
MO Center= -1.5D+00, -3.3D-15, 1.1D-14, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.625450 1 K s 8 -5.489488 1 K s
49 -2.309249 1 K dyy 51 -2.308716 1 K dzz
46 -2.155871 1 K dxx 64 -1.645240 2 Cl s
65 1.250666 2 Cl px 5 -1.171227 1 K s
28 1.034007 1 K px 6 0.967542 1 K s
Vector 41 Occ=0.000000D+00 E= 2.389587D-01
MO Center= 2.5D-01, 6.9D-16, -4.8D-16, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.900052 2 Cl dxy 41 0.614467 1 K dxy
85 -0.601962 2 Cl dxz 47 -0.537646 1 K dxy
35 0.446499 1 K dxy 42 -0.410959 1 K dxz
48 0.359582 1 K dxz 36 -0.298621 1 K dxz
75 0.259849 2 Cl py 78 0.237600 2 Cl dxy
Vector 42 Occ=0.000000D+00 E= 2.409659D-01
MO Center= 2.0D-01, 1.0D-15, -2.3D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.885095 2 Cl dxz 42 0.626334 1 K dxz
84 0.591958 2 Cl dxy 48 -0.563398 1 K dxz
36 0.453092 1 K dxz 41 0.418898 1 K dxy
47 -0.376803 1 K dxy 35 0.303032 1 K dxy
76 0.258204 2 Cl pz 79 0.231645 2 Cl dxz
Vector 43 Occ=0.000000D+00 E= 2.500348D-01
MO Center= 6.8D-01, -1.1D-15, 7.3D-16, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.589311 2 Cl dyy 88 -0.589311 2 Cl dzz
87 0.487042 2 Cl dyz 49 0.292770 1 K dyy
51 -0.292768 1 K dzz 43 -0.278810 1 K dyy
45 0.278808 1 K dzz 50 0.241958 1 K dyz
44 -0.230421 1 K dyz 37 -0.186677 1 K dyy
Vector 44 Occ=0.000000D+00 E= 2.527797D-01
MO Center= 6.0D-01, -5.1D-16, -1.6D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.140160 2 Cl dyz 50 0.620937 1 K dyz
44 -0.582152 1 K dyz 38 -0.389949 1 K dyz
81 0.282106 2 Cl dyz 86 -0.263074 2 Cl dyy
65 -0.241993 2 Cl px 64 0.218395 2 Cl s
88 0.208070 2 Cl dzz 28 -0.180833 1 K px
Vector 45 Occ=0.000000D+00 E= 2.746027D-01
MO Center= 1.5D+00, 4.5D-16, 1.1D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -1.921959 2 Cl px 65 1.844852 2 Cl px
57 1.505694 2 Cl s 64 -1.078712 2 Cl s
83 -0.816381 2 Cl dxx 71 0.683247 2 Cl px
28 0.444110 1 K px 25 -0.388234 1 K px
56 -0.379277 2 Cl s 51 0.373178 1 K dzz
Vector 46 Occ=0.000000D+00 E= 3.001533D-01
MO Center= -5.4D-01, 1.9D-15, 1.3D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.563426 1 K dyy 51 -0.563423 1 K dzz
50 0.465505 1 K dyz 43 -0.419533 1 K dyy
45 0.419526 1 K dzz 86 -0.385945 2 Cl dyy
88 0.385915 2 Cl dzz 44 -0.346618 1 K dyz
87 -0.318845 2 Cl dyz 37 -0.285117 1 K dyy
Vector 47 Occ=0.000000D+00 E= 3.011445D-01
MO Center= -3.9D-01, 1.6D-15, -4.1D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.038143 1 K dyz 74 0.812596 2 Cl px
28 0.773662 1 K px 44 -0.769772 1 K dyz
87 -0.755438 2 Cl dyz 64 -0.556446 2 Cl s
38 -0.523270 1 K dyz 46 0.516982 1 K dxx
57 -0.502702 2 Cl s 86 0.316161 2 Cl dyy
Vector 48 Occ=0.000000D+00 E= 3.056719D-01
MO Center= -7.7D-02, 1.4D-14, 1.2D-14, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.182508 1 K px 64 -1.836162 2 Cl s
74 1.766493 2 Cl px 46 1.311338 1 K dxx
57 -0.663993 2 Cl s 31 -0.609560 1 K px
25 -0.571029 1 K px 22 0.529228 1 K px
71 -0.531014 2 Cl px 88 0.421849 2 Cl dzz
Vector 49 Occ=0.000000D+00 E= 3.086859D-01
MO Center= 1.3D+00, -2.1D-14, 1.3D-14, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.980741 2 Cl py 66 -1.322707 2 Cl py
76 -1.328470 2 Cl pz 67 0.887116 2 Cl pz
72 -0.865050 2 Cl py 73 0.580228 2 Cl pz
32 0.335150 1 K py 33 -0.224794 1 K pz
59 0.180575 2 Cl py 60 -0.121123 2 Cl pz
Vector 50 Occ=0.000000D+00 E= 3.103892D-01
MO Center= 1.3D+00, -2.0D-14, -2.7D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.973692 2 Cl pz 75 1.323780 2 Cl py
67 -1.314214 2 Cl pz 66 -0.881474 2 Cl py
73 -0.882785 2 Cl pz 72 -0.592051 2 Cl py
33 0.334334 1 K pz 32 0.224231 1 K py
60 0.186211 2 Cl pz 59 0.124881 2 Cl py
Vector 51 Occ=0.000000D+00 E= 3.578049D-01
MO Center= 1.1D+00, 2.2D-14, 6.2D-15, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.444534 2 Cl s 56 -4.033861 2 Cl s
83 -2.350642 2 Cl dxx 86 -2.269667 2 Cl dyy
88 -2.276639 2 Cl dzz 64 -2.169535 2 Cl s
7 -1.098413 1 K s 8 1.037880 1 K s
28 -0.882668 1 K px 31 0.808707 1 K px
Vector 52 Occ=0.000000D+00 E= 3.716185D-01
MO Center= -2.2D-01, -3.0D-16, 1.9D-16, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.291746 1 K dxy 84 0.905956 2 Cl dxy
48 -0.863109 1 K dxz 41 -0.658034 1 K dxy
85 -0.605316 2 Cl dxz 42 0.439681 1 K dxz
35 -0.417169 1 K dxy 29 0.313403 1 K py
36 0.278742 1 K dxz 75 -0.251310 2 Cl py
Vector 53 Occ=0.000000D+00 E= 3.720450D-01
MO Center= -1.7D-01, 1.5D-17, 9.8D-18, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.277974 1 K dxz 85 0.924143 2 Cl dxz
47 0.853888 1 K dxy 42 -0.648427 1 K dxz
84 0.617491 2 Cl dxy 41 -0.433250 1 K dxy
36 -0.409846 1 K dxz 30 0.312701 1 K pz
35 -0.273840 1 K dxy 76 -0.246877 2 Cl pz
Vector 54 Occ=0.000000D+00 E= 4.223189D-01
MO Center= -7.2D-01, 6.7D-16, 2.1D-16, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.934021 1 K s 64 -3.753419 2 Cl s
57 3.267728 2 Cl s 28 2.117966 1 K px
65 2.007862 2 Cl px 56 -1.248843 2 Cl s
46 0.978520 1 K dxx 83 -0.958122 2 Cl dxx
49 -0.875562 1 K dyy 51 -0.874531 1 K dzz
Vector 55 Occ=0.000000D+00 E= 5.190812D-01
MO Center= -1.3D+00, 1.1D-15, 1.5D-15, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.509979 1 K pz 24 -1.098794 1 K pz
26 1.009717 1 K py 30 -0.835359 1 K pz
23 -0.734759 1 K py 29 -0.558601 1 K py
33 0.486910 1 K pz 32 0.325595 1 K py
14 0.181782 1 K pz 18 -0.152494 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.203548D-01
MO Center= -1.3D+00, 4.4D-15, -3.2D-15, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.510020 1 K py 23 -1.098494 1 K py
27 -1.009744 1 K pz 29 -0.834770 1 K py
24 0.734558 1 K pz 30 0.558207 1 K pz
32 0.485892 1 K py 33 -0.324913 1 K pz
13 0.181806 1 K py 17 -0.152194 1 K py
Vector 57 Occ=0.000000D+00 E= 7.199584D-01
MO Center= -5.1D-01, 3.9D-16, 3.2D-16, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.024021 2 Cl s 25 -1.892474 1 K px
74 -1.720456 2 Cl px 56 -1.606198 2 Cl s
7 1.270760 1 K s 46 -1.266608 1 K dxx
22 1.231932 1 K px 86 -1.124940 2 Cl dyy
88 -1.128246 2 Cl dzz 65 0.792362 2 Cl px
Vector 58 Occ=0.000000D+00 E= 8.955872D-01
MO Center= -1.3D+00, -3.8D-16, -7.0D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.141167 1 K s 7 -2.418359 1 K s
5 -2.147357 1 K s 40 -1.681188 1 K dxx
43 -1.655803 1 K dyy 45 -1.656051 1 K dzz
46 1.038787 1 K dxx 8 0.985885 1 K s
49 0.947974 1 K dyy 51 0.947553 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.500927D+00
MO Center= 1.4D+00, 4.6D-16, 7.0D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 13.288932 2 Cl s 83 -4.488288 2 Cl dxx
86 -4.497524 2 Cl dyy 88 -4.498498 2 Cl dzz
64 -2.313670 2 Cl s 55 -1.523871 2 Cl s
56 -1.021276 2 Cl s 80 -0.806606 2 Cl dyy
82 -0.804426 2 Cl dzz 77 -0.685303 2 Cl dxx
Vector 60 Occ=0.000000D+00 E= 1.772383D+00
MO Center= -1.3D+00, -1.6D-16, -1.0D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.076429 1 K dyy 45 1.076518 1 K dzz
37 1.005474 1 K dyy 39 -1.005605 1 K dzz
44 -0.821401 1 K dyz 38 0.767275 1 K dyz
49 0.329022 1 K dyy 51 -0.329102 1 K dzz
50 0.251090 1 K dyz 80 -0.038515 2 Cl dyy
Vector 61 Occ=0.000000D+00 E= 1.772388D+00
MO Center= -1.3D+00, 7.8D-17, 1.6D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.152963 1 K dyz 38 2.011086 1 K dyz
50 0.658146 1 K dyz 45 -0.412371 1 K dzz
43 0.409037 1 K dyy 39 0.386025 1 K dzz
37 -0.381254 1 K dyy 51 0.127019 1 K dzz
49 -0.124080 1 K dyy 81 -0.076499 2 Cl dyz
Vector 62 Occ=0.000000D+00 E= 1.792848D+00
MO Center= -1.3D+00, 1.4D-17, 4.6D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.948643 1 K dxz 36 1.790208 1 K dxz
41 -1.303352 1 K dxy 35 1.197383 1 K dxy
48 0.688462 1 K dxz 47 0.460478 1 K dxy
67 -0.083346 2 Cl pz 70 -0.067943 2 Cl pz
66 -0.055746 2 Cl py 79 0.053865 2 Cl dxz
Vector 63 Occ=0.000000D+00 E= 1.793701D+00
MO Center= -1.3D+00, 2.2D-17, 1.1D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.949004 1 K dxy 35 1.789991 1 K dxy
42 1.303594 1 K dxz 36 -1.197238 1 K dxz
47 0.688975 1 K dxy 48 -0.460822 1 K dxz
66 -0.083160 2 Cl py 69 -0.068510 2 Cl py
67 0.055622 2 Cl pz 72 0.054551 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.818455D+00
MO Center= -9.3D-01, 3.8D-17, -9.6D-17, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.544931 1 K s 40 -1.469426 1 K dxx
64 -1.189526 2 Cl s 34 1.150677 1 K dxx
28 0.948004 1 K px 65 0.776062 2 Cl px
57 -0.712757 2 Cl s 46 0.685206 1 K dxx
71 0.639972 2 Cl px 37 -0.590646 1 K dyy
Vector 65 Occ=0.000000D+00 E= 2.047400D+00
MO Center= 1.4D+00, 8.9D-16, -2.8D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.758610 2 Cl pz 70 1.626882 2 Cl pz
72 -1.174711 2 Cl py 69 1.086724 2 Cl py
76 1.087260 2 Cl pz 75 0.726265 2 Cl py
60 -0.638460 2 Cl pz 67 -0.547602 2 Cl pz
59 -0.426479 2 Cl py 66 -0.365787 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.048142D+00
MO Center= 1.4D+00, 2.1D-15, -2.7D-17, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.764552 2 Cl py 69 1.626889 2 Cl py
73 1.178689 2 Cl pz 70 -1.086728 2 Cl pz
75 1.091908 2 Cl py 76 -0.729374 2 Cl pz
59 -0.636705 2 Cl py 66 -0.549603 2 Cl py
60 0.425304 2 Cl pz 67 0.367123 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.075430D+00
MO Center= 1.3D+00, -1.4D-15, -1.3D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -2.084489 2 Cl px 68 1.907787 2 Cl px
74 1.418660 2 Cl px 57 -0.934373 2 Cl s
58 -0.742762 2 Cl px 65 -0.730098 2 Cl px
7 -0.318035 1 K s 40 -0.312411 1 K dxx
56 0.285185 2 Cl s 34 0.264811 1 K dxx
Vector 68 Occ=0.000000D+00 E= 2.123469D+00
MO Center= 1.4D+00, -2.4D-15, 4.0D-17, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.882252 2 Cl dyy 82 -0.882252 2 Cl dzz
81 0.729181 2 Cl dyz 86 -0.562905 2 Cl dyy
88 0.562905 2 Cl dzz 87 -0.465241 2 Cl dyz
43 -0.059979 1 K dyy 45 0.059978 1 K dzz
44 -0.049572 1 K dyz 49 0.046991 1 K dyy
Vector 69 Occ=0.000000D+00 E= 2.125587D+00
MO Center= 1.4D+00, -1.3D-16, 1.7D-15, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.764298 2 Cl dyz 87 -1.125773 2 Cl dyz
82 0.376729 2 Cl dzz 80 -0.352366 2 Cl dyy
86 0.236124 2 Cl dyy 88 -0.229102 2 Cl dzz
44 -0.119315 1 K dyz 50 0.093737 1 K dyz
38 0.088603 1 K dyz 43 0.026703 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.159624D+00
MO Center= 1.5D+00, 4.9D-16, 1.0D-15, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.577551 2 Cl dxz 85 -1.069145 2 Cl dxz
78 1.055023 2 Cl dxy 84 -0.715015 2 Cl dxy
48 -0.271554 1 K dxz 73 -0.250002 2 Cl pz
70 0.221202 2 Cl pz 76 0.183681 2 Cl pz
47 -0.181607 1 K dxy 72 -0.167195 2 Cl py
Vector 71 Occ=0.000000D+00 E= 2.166157D+00
MO Center= 1.5D+00, 1.0D-15, -4.1D-16, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.577791 2 Cl dxy 84 -1.071492 2 Cl dxy
79 -1.055184 2 Cl dxz 85 0.716584 2 Cl dxz
47 -0.271384 1 K dxy 72 -0.244242 2 Cl py
69 0.215418 2 Cl py 48 0.181494 1 K dxz
75 0.180143 2 Cl py 73 0.163342 2 Cl pz
Vector 72 Occ=0.000000D+00 E= 2.303182D+00
MO Center= 1.3D+00, -8.1D-18, 1.8D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.760908 2 Cl s 77 -1.109139 2 Cl dxx
86 -0.923334 2 Cl dyy 88 -0.916271 2 Cl dzz
74 -0.684160 2 Cl px 80 0.491738 2 Cl dyy
40 -0.487243 1 K dxx 56 -0.485325 2 Cl s
82 0.481286 2 Cl dzz 25 -0.409567 1 K px
Vector 73 Occ=0.000000D+00 E= 3.556538D+00
MO Center= -1.3D+00, 1.3D-15, 2.0D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100463 1 K pz 21 -1.823569 1 K pz
23 1.404594 1 K py 20 -1.219433 1 K py
27 -0.993158 1 K pz 26 -0.664131 1 K py
14 0.526297 1 K pz 13 0.351938 1 K py
30 0.298297 1 K pz 29 0.199473 1 K py
Vector 74 Occ=0.000000D+00 E= 3.557220D+00
MO Center= -1.3D+00, 4.0D-15, -2.6D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100640 1 K py 20 -1.823542 1 K py
24 -1.404712 1 K pz 21 1.219415 1 K pz
26 -0.993356 1 K py 27 0.664264 1 K pz
13 0.526253 1 K py 14 -0.351909 1 K pz
29 0.298253 1 K py 30 -0.199444 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.683399D+00
MO Center= -1.3D+00, 3.3D-17, -2.8D-18, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.698831 1 K px 19 -2.225984 1 K px
25 -1.451378 1 K px 57 0.767622 2 Cl s
12 0.628208 1 K px 56 -0.496269 2 Cl s
74 -0.450348 2 Cl px 7 0.412216 1 K s
46 -0.372666 1 K dxx 86 -0.255205 2 Cl dyy
Vector 76 Occ=0.000000D+00 E= 4.237988D+00
MO Center= 1.3D+00, 1.6D-16, -2.7D-17, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.811994 2 Cl s 6 8.664327 1 K s
56 7.078737 2 Cl s 5 -5.575704 1 K s
86 -3.753957 2 Cl dyy 88 -3.754229 2 Cl dzz
83 -3.694751 2 Cl dxx 55 -3.549333 2 Cl s
77 -3.104188 2 Cl dxx 80 -3.063674 2 Cl dyy
Vector 77 Occ=0.000000D+00 E= 4.370358D+00
MO Center= -1.1D+00, -5.0D-15, 1.4D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.380942 1 K s 5 -22.652970 1 K s
40 -9.429067 1 K dxx 43 -9.391321 1 K dyy
45 -9.391238 1 K dzz 57 -2.159553 2 Cl s
56 -1.858845 2 Cl s 4 1.743532 1 K s
83 0.958232 2 Cl dxx 55 0.914843 2 Cl s
Vector 78 Occ=0.000000D+00 E= 1.405408D+01
MO Center= 1.4D+00, 9.8D-17, 2.8D-17, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.034521 2 Cl s 57 3.912287 2 Cl s
54 -3.139427 2 Cl s 77 -2.550666 2 Cl dxx
80 -2.546141 2 Cl dyy 82 -2.546577 2 Cl dzz
86 -1.751271 2 Cl dyy 88 -1.751192 2 Cl dzz
83 -1.737770 2 Cl dxx 55 1.415651 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.647269D+01
MO Center= -1.3D+00, -8.3D-18, -1.5D-18, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 20.857549 1 K s 5 -18.529833 1 K s
4 5.953285 1 K s 40 -5.453215 1 K dxx
43 -5.446511 1 K dyy 45 -5.446508 1 K dzz
3 -3.114289 1 K s 34 1.857797 1 K dxx
37 1.855151 1 K dyy 39 1.855149 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.031383D+01
MO Center= -1.3D+00, 2.4D-16, 3.3D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 190.583490 1 K s 5 -49.161459 1 K s
40 -46.995742 1 K dxx 43 -47.056555 1 K dyy
45 -47.056557 1 K dzz 34 -26.409477 1 K dxx
37 -26.378013 1 K dyy 39 -26.378011 1 K dzz
3 -5.431580 1 K s 7 4.926136 1 K s
Vector 81 Occ=0.000000D+00 E= 2.556611D+01
MO Center= 1.4D+00, -2.1D-16, -3.3D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.859507 2 Cl pz 60 2.831574 2 Cl pz
70 -2.009664 2 Cl pz 62 1.912330 2 Cl py
59 1.893650 2 Cl py 69 -1.343987 2 Cl py
73 1.045889 2 Cl pz 72 0.699451 2 Cl py
76 -0.516609 2 Cl pz 75 -0.345489 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.557936D+01
MO Center= 1.4D+00, -2.5D-16, 1.8D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.859444 2 Cl py 59 2.831366 2 Cl py
69 -2.009128 2 Cl py 63 -1.912288 2 Cl pz
60 -1.893510 2 Cl pz 70 1.343628 2 Cl pz
72 1.045636 2 Cl py 73 -0.699282 2 Cl pz
75 -0.516444 2 Cl py 76 0.345378 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.567563D+01
MO Center= 1.4D+00, -4.7D-17, 8.1D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.106250 1 K s 61 3.445406 2 Cl px
58 3.414750 2 Cl px 5 -2.573624 1 K s
40 -2.516509 1 K dxx 43 -2.516021 1 K dyy
45 -2.516021 1 K dzz 68 -2.439960 2 Cl px
34 -1.430532 1 K dxx 37 -1.413635 1 K dyy
Vector 84 Occ=0.000000D+00 E= 9.368151D+01
MO Center= -1.3D+00, 3.4D-17, 4.0D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929600 1 K pz 14 -0.640667 1 K pz
10 0.621658 1 K py 21 0.526981 1 K pz
13 -0.428438 1 K py 24 -0.385052 1 K pz
20 0.352411 1 K py 23 -0.257498 1 K py
27 0.159746 1 K pz 26 0.106828 1 K py
Vector 85 Occ=0.000000D+00 E= 9.368155D+01
MO Center= -1.3D+00, 8.4D-17, -5.2D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929600 1 K py 13 -0.640668 1 K py
11 -0.621658 1 K pz 20 0.526983 1 K py
14 0.428438 1 K pz 23 -0.385055 1 K py
21 -0.352413 1 K pz 24 0.257500 1 K pz
26 0.159748 1 K py 27 -0.106829 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.376126D+01
MO Center= -1.3D+00, 7.1D-18, 3.2D-18, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118630 1 K px 12 -0.773297 1 K px
19 0.647244 1 K px 6 0.492311 1 K s
22 -0.493819 1 K px 25 0.228549 1 K px
57 -0.129571 2 Cl s 5 -0.119548 1 K s
43 -0.118073 1 K dyy 45 -0.118073 1 K dzz
Vector 87 Occ=0.000000D+00 E= 2.208207D+02
MO Center= 1.4D+00, 9.8D-18, 1.4D-19, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978378 2 Cl s 54 -1.762933 2 Cl s
52 -1.555139 2 Cl s 56 1.127932 2 Cl s
57 0.878186 2 Cl s 55 0.796180 2 Cl s
77 -0.604275 2 Cl dxx 80 -0.603283 2 Cl dyy
82 -0.603289 2 Cl dzz 86 -0.389438 2 Cl dyy
Vector 88 Occ=0.000000D+00 E= 2.938263D+02
MO Center= -1.3D+00, 8.7D-18, -1.0D-19, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.572452 1 K s 40 -4.751126 1 K dxx
43 -4.760407 1 K dyy 45 -4.760407 1 K dzz
34 -3.864586 1 K dxx 37 -3.860109 1 K dyy
39 -3.860109 1 K dzz 4 -1.918880 1 K s
2 -1.848286 1 K s 5 -1.818092 1 K s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 19 21
overlap 1.000 0.972 1.000 1.000 0.973 0.996 1.000 1.000 1.000 0.995
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 22 23 24 25 26 27 28 29 30
overlap 1.000 1.000 0.994 1.000 1.000 1.000 0.999 0.999 0.998 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 37 36 38 39 40
overlap 0.999 0.992 1.000 0.999 1.000 0.995 1.000 0.999 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 44 43 42 41 45 50 47 46 48 49
overlap 0.872 0.961 0.987 1.000 0.905 0.998 0.718 0.961 0.767 1.000
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 53 52 54 55 56 57 58 59 60
overlap 0.999 0.987 1.000 0.999 1.000 1.000 0.999 1.000 0.999 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 69 68 70
overlap 1.000 1.000 1.000 0.999 1.000 1.000 1.000 0.995 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 0.996 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88
beta 81 82 83 84 85 86 87 88
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7525 (Exact = 0.7500)
center of mass
--------------
x = 0.00285577 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 493.157248188615 0.000000000000
0.000000000000 0.000000000000 493.157248188615
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -17.000000 36.000000
1 1 0 0 -1.971449 -2.308668 0.376103 -0.038884
1 0 1 0 0.000000 0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -8.676386 -128.317207 -120.452241 240.093062
2 1 1 0 -0.000000 0.000000 -0.000000 -0.000000
2 1 0 1 -0.000000 0.000000 -0.000000 0.000000
2 0 2 0 -15.705977 -8.436965 -7.269012 0.000000
2 0 1 1 0.768247 -0.007268 0.775515 0.000000
2 0 0 2 -15.071016 -8.442973 -6.628043 0.000000
Line search:
step= 1.00 grad=-9.8D-04 hess= 4.0D-05 energy= -1059.928340 mode=restrict
new step= 4.00 predicted energy= -1059.930691
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 K 19.0000 -1.32410572 0.00000000 0.00000000
2 Cl 17.0000 1.47504128 0.00000000 0.00000000
Atomic Mass
-----------
K 38.963710
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 61.0629778332
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1555376836 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
Time after variat. SCF: 17.9
Time prior to 1st pass: 17.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253836
Stack Space remaining (MW): 62.26 62258348
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1059.9306770448 -1.12D+03 2.06D-04 6.39D-05 18.7
2.12D-04 6.08D-05
d= 0,ls=0.0,diis 2 -1059.9307298576 -5.28D-05 3.51D-05 8.88D-06 19.4
3.12D-05 7.54D-06
d= 0,ls=0.0,diis 3 -1059.9307332478 -3.39D-06 1.19D-05 1.64D-06 20.1
1.08D-05 1.39D-06
d= 0,ls=0.0,diis 4 -1059.9307340286 -7.81D-07 1.01D-06 2.62D-08 20.8
1.04D-06 2.61D-08
Total DFT energy = -1059.930734028596
One electron energy = -1574.047023198153
Coulomb energy = 514.589345560960
Exchange-Corr. energy = -61.536034224590
Nuclear repulsion energy = 61.062977833188
Numeric. integr. density = 35.000000051831
Total iterative time = 3.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.299959D+02
MO Center= -1.3D+00, 7.3D-18, -8.3D-20, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685106 1 K s 1 0.385978 1 K s
6 -0.122146 1 K s 5 0.054634 1 K s
3 0.035900 1 K s 40 0.030584 1 K dxx
43 0.030597 1 K dyy 45 0.030597 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017921D+02
MO Center= 1.5D+00, -2.1D-17, 8.7D-18, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653940 2 Cl s 52 0.411619 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.341381D+01
MO Center= -1.3D+00, 5.5D-16, 6.9D-16, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560610 1 K s 3 0.528610 1 K s
2 -0.336797 1 K s 6 -0.224635 1 K s
5 0.172860 1 K s 1 -0.119985 1 K s
40 0.055044 1 K dxx 43 0.055095 1 K dyy
45 0.055094 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.075944D+01
MO Center= -1.3D+00, -1.7D-15, -2.6D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761511 1 K pz 13 0.509274 1 K py
11 0.081880 1 K pz 21 0.064968 1 K pz
10 0.054759 1 K py 20 0.043449 1 K py
Vector 5 Occ=1.000000D+00 E=-1.075935D+01
MO Center= -1.3D+00, -2.4D-16, 1.8D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761514 1 K py 14 -0.509276 1 K pz
10 0.081881 1 K py 20 0.064963 1 K py
11 -0.054759 1 K pz 21 -0.043445 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.075904D+01
MO Center= -1.3D+00, 1.5D-15, 1.9D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916117 1 K px 9 0.098506 1 K px
19 0.078185 1 K px
Vector 7 Occ=1.000000D+00 E=-9.702782D+00
MO Center= 1.5D+00, -1.7D-17, 3.6D-16, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.612077 2 Cl s 54 0.501374 2 Cl s
53 -0.327385 2 Cl s 52 -0.121805 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.478191D+00
MO Center= 1.5D+00, -1.0D-16, -2.1D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025309 2 Cl pz 59 0.685697 2 Cl py
63 0.277242 2 Cl pz 62 0.185412 2 Cl py
70 0.044120 2 Cl pz 69 0.029506 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.455215D+00
MO Center= 1.5D+00, 6.4D-16, -4.8D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234079 2 Cl px 61 0.333552 2 Cl px
68 0.051795 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.454462D+00
MO Center= 1.5D+00, -4.6D-16, 3.6D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025866 2 Cl py 60 -0.686070 2 Cl pz
62 0.277268 2 Cl py 63 -0.185429 2 Cl pz
69 0.042985 2 Cl py 70 -0.028747 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.588305D+00
MO Center= -1.3D+00, 1.4D-15, -5.9D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890499 1 K s 5 0.510613 1 K s
4 -0.430189 1 K s 3 -0.276415 1 K s
2 0.122889 1 K s 40 -0.065890 1 K dxx
43 -0.065543 1 K dyy 45 -0.065424 1 K dzz
1 0.041496 1 K s 34 -0.027591 1 K dxx
Vector 12 Occ=1.000000D+00 E=-1.042380D+00
MO Center= 1.3D+00, -1.5D-15, 1.2D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.734380 2 Cl s 55 -0.408748 2 Cl s
57 0.314153 2 Cl s 54 -0.223904 2 Cl s
53 0.109706 2 Cl s 22 0.086956 1 K px
88 0.073510 2 Cl dzz 25 0.063456 1 K px
86 0.058581 2 Cl dyy 83 0.057685 2 Cl dxx
Vector 13 Occ=1.000000D+00 E=-9.554441D-01
MO Center= -1.3D+00, 1.1D-17, -1.3D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.450879 1 K pz 23 0.301534 1 K py
27 0.293234 1 K pz 14 -0.264462 1 K pz
21 0.217665 1 K pz 26 0.196106 1 K py
13 -0.176864 1 K py 20 0.145568 1 K py
11 -0.026324 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.547942D-01
MO Center= -1.3D+00, -1.5D-15, 1.0D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.451199 1 K py 24 -0.301748 1 K pz
26 0.292898 1 K py 13 -0.264552 1 K py
20 0.217749 1 K py 27 -0.195881 1 K pz
14 0.176924 1 K pz 21 -0.145624 1 K pz
10 -0.026333 1 K py
Vector 15 Occ=1.000000D+00 E=-9.526785D-01
MO Center= -1.2D+00, 2.3D-15, -1.3D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.533703 1 K px 25 0.344465 1 K px
12 -0.312543 1 K px 19 0.257302 1 K px
56 -0.165164 2 Cl s 55 0.087541 2 Cl s
57 -0.055999 2 Cl s 54 0.047587 2 Cl s
9 -0.031112 1 K px 71 -0.025469 2 Cl px
Vector 16 Occ=1.000000D+00 E=-5.967666D-01
MO Center= 1.4D+00, -6.9D-16, -6.6D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.505823 2 Cl pz 72 0.338281 2 Cl py
60 -0.304804 2 Cl pz 76 0.269716 2 Cl pz
70 0.230134 2 Cl pz 59 -0.203844 2 Cl py
75 0.180377 2 Cl py 69 0.153907 2 Cl py
63 -0.075325 2 Cl pz 62 -0.050375 2 Cl py
Vector 17 Occ=1.000000D+00 E=-5.508660D-01
MO Center= 1.4D+00, 2.3D-15, -1.8D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.583304 2 Cl px 58 -0.355219 2 Cl px
74 0.348885 2 Cl px 68 0.267711 2 Cl px
6 0.102577 1 K s 65 -0.095407 2 Cl px
22 0.087574 1 K px 61 -0.087146 2 Cl px
7 -0.086089 1 K s 56 0.076405 2 Cl s
Vector 18 Occ=1.000000D+00 E=-5.416395D-01
MO Center= 1.4D+00, -5.3D-15, 3.2D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.487297 2 Cl py 73 -0.325890 2 Cl pz
59 -0.298122 2 Cl py 75 0.293159 2 Cl py
69 0.226561 2 Cl py 60 0.199375 2 Cl pz
76 -0.196058 2 Cl pz 70 -0.151518 2 Cl pz
62 -0.073262 2 Cl py 63 0.048996 2 Cl pz
Vector 19 Occ=0.000000D+00 E=-2.043213D-01
MO Center= -1.5D+00, -3.3D-14, 4.7D-14, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.611805 1 K s 6 -0.420744 1 K s
57 -0.172437 2 Cl s 51 0.165264 1 K dzz
49 0.160801 1 K dyy 8 0.149620 1 K s
4 0.118823 1 K s 5 -0.115401 1 K s
56 -0.096032 2 Cl s 64 0.086997 2 Cl s
Vector 20 Occ=0.000000D+00 E=-1.334218D-01
MO Center= -1.2D+00, 3.8D-14, 6.6D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.651430 1 K pz 29 0.435576 1 K py
33 0.213730 1 K pz 24 -0.153052 1 K pz
32 0.142883 1 K py 23 -0.102339 1 K py
73 -0.093755 2 Cl pz 48 0.077108 1 K dxz
85 -0.065690 2 Cl dxz 72 -0.062692 2 Cl py
Vector 21 Occ=0.000000D+00 E=-1.325514D-01
MO Center= -1.2D+00, -2.4D-13, -3.0D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.545302 1 K px 31 0.414450 1 K px
46 -0.309210 1 K dxx 57 -0.252485 2 Cl s
64 0.232947 2 Cl s 8 0.213492 1 K s
56 -0.147103 2 Cl s 22 -0.126102 1 K px
7 -0.110343 1 K s 40 -0.100881 1 K dxx
Vector 22 Occ=0.000000D+00 E=-1.309932D-01
MO Center= -1.3D+00, 2.0D-13, -1.3D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.651837 1 K py 30 -0.435857 1 K pz
32 0.234656 1 K py 33 -0.156934 1 K pz
23 -0.152317 1 K py 24 0.101847 1 K pz
72 -0.085072 2 Cl py 13 0.061002 1 K py
75 -0.059090 2 Cl py 73 0.056880 2 Cl pz
Vector 23 Occ=0.000000D+00 E=-1.034043D-01
MO Center= -1.2D+00, 2.5D-14, 3.8D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.987505 1 K dxz 47 0.660549 1 K dxy
36 0.348880 1 K dxz 42 0.337709 1 K dxz
67 0.297573 2 Cl pz 35 0.233371 1 K dxy
41 0.225899 1 K dxy 66 0.199120 2 Cl py
33 -0.169522 1 K pz 76 -0.160650 2 Cl pz
Vector 24 Occ=0.000000D+00 E=-9.939600D-02
MO Center= -1.2D+00, 6.3D-15, -4.1D-15, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.996826 1 K dxy 48 -0.666829 1 K dxz
35 0.355811 1 K dxy 41 0.345180 1 K dxy
66 0.303603 2 Cl py 36 -0.238018 1 K dxz
42 -0.230905 1 K dxz 67 -0.203009 2 Cl pz
75 -0.187496 2 Cl py 32 -0.134905 1 K py
Vector 25 Occ=0.000000D+00 E=-9.518197D-02
MO Center= -1.3D+00, 1.9D-15, 4.6D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.156613 1 K dyz 38 0.415299 1 K dyz
44 0.403451 1 K dyz 51 0.278366 1 K dzz
49 -0.248642 1 K dyy 7 0.131332 1 K s
64 -0.113696 2 Cl s 39 0.102789 1 K dzz
45 0.098082 1 K dzz 37 -0.086439 1 K dyy
Vector 26 Occ=0.000000D+00 E=-9.517419D-02
MO Center= -1.3D+00, 3.4D-15, -1.9D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.582587 1 K dyy 51 -0.581532 1 K dzz
50 0.529800 1 K dyz 37 0.209274 1 K dyy
39 -0.208695 1 K dzz 43 0.203215 1 K dyy
45 -0.202776 1 K dzz 38 0.190223 1 K dyz
44 0.184775 1 K dyz 88 -0.029712 2 Cl dzz
Vector 27 Occ=0.000000D+00 E=-9.177934D-02
MO Center= 5.5D-01, -2.9D-14, -7.0D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.296138 1 K s 64 -1.176183 2 Cl s
57 0.766364 2 Cl s 28 0.587777 1 K px
8 -0.541445 1 K s 46 -0.446956 1 K dxx
15 -0.268217 1 K s 40 -0.188140 1 K dxx
49 0.167287 1 K dyy 34 -0.161967 1 K dxx
Vector 28 Occ=0.000000D+00 E=-7.116398D-02
MO Center= -3.2D+00, -1.3D-13, 1.6D-13, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.234948 1 K s 8 -1.078861 1 K s
15 -0.603067 1 K s 57 -0.402432 2 Cl s
64 0.375038 2 Cl s 46 0.279900 1 K dxx
31 0.199745 1 K px 6 -0.195469 1 K s
16 0.193239 1 K px 28 -0.171686 1 K px
Vector 29 Occ=0.000000D+00 E=-5.940274D-02
MO Center= -7.1D-01, 1.8D-14, 2.5D-14, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.736298 1 K pz 18 -0.550688 1 K pz
29 0.492361 1 K py 33 -0.390056 1 K pz
17 -0.368088 1 K py 67 -0.359183 2 Cl pz
32 -0.260758 1 K py 66 -0.240470 2 Cl py
48 0.092612 1 K dxz 24 -0.091042 1 K pz
Vector 30 Occ=0.000000D+00 E=-5.821010D-02
MO Center= -8.9D-01, 8.1D-14, -5.6D-14, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.704019 1 K py 17 -0.585674 1 K py
30 -0.470586 1 K pz 18 0.391661 1 K pz
32 -0.376599 1 K py 66 -0.279240 2 Cl py
33 0.251803 1 K pz 67 0.186345 2 Cl pz
23 -0.089050 1 K py 47 0.076889 1 K dxy
Vector 31 Occ=0.000000D+00 E=-4.973415D-02
MO Center= 1.7D+00, 3.6D-14, -9.3D-14, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.092163 2 Cl s 7 1.038422 1 K s
16 0.925859 1 K px 8 -0.818638 1 K s
57 0.808113 2 Cl s 15 0.619390 1 K s
65 0.333555 2 Cl px 46 -0.161714 1 K dxx
86 -0.107826 2 Cl dyy 88 -0.107423 2 Cl dzz
Vector 32 Occ=0.000000D+00 E=-3.738183D-02
MO Center= 7.8D-01, 1.8D-13, 2.7D-13, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.127441 2 Cl pz 66 0.757475 2 Cl py
18 -0.527937 1 K pz 30 -0.493762 1 K pz
48 -0.401452 1 K dxz 17 -0.354636 1 K py
29 -0.331630 1 K py 76 -0.310120 2 Cl pz
47 -0.269703 1 K dxy 33 0.208613 1 K pz
Vector 33 Occ=0.000000D+00 E=-3.347509D-02
MO Center= -3.4D+00, 3.5D-13, -6.9D-13, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -3.837781 1 K s 7 3.604255 1 K s
15 1.495951 1 K s 65 0.844633 2 Cl px
28 0.638829 1 K px 16 -0.366525 1 K px
64 -0.352168 2 Cl s 6 -0.200863 1 K s
5 -0.125756 1 K s 31 -0.110008 1 K px
Vector 34 Occ=0.000000D+00 E=-3.306066D-02
MO Center= 8.9D-01, -5.2D-13, 3.5D-13, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.133793 2 Cl py 67 -0.761465 2 Cl pz
29 -0.599157 1 K py 17 -0.550238 1 K py
30 0.402548 1 K pz 47 -0.382107 1 K dxy
18 0.369672 1 K pz 32 0.350364 1 K py
75 -0.341755 2 Cl py 48 0.256638 1 K dxz
Vector 35 Occ=0.000000D+00 E=-2.211967D-02
MO Center= -2.9D-01, 5.0D-15, -4.9D-15, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -1.628030 2 Cl px 31 1.526421 1 K px
28 -0.971470 1 K px 7 -0.829340 1 K s
74 0.517537 2 Cl px 16 -0.462055 1 K px
15 0.395040 1 K s 46 0.320260 1 K dxx
64 -0.296409 2 Cl s 57 0.220800 2 Cl s
Vector 36 Occ=0.000000D+00 E=-1.815667D-02
MO Center= -1.5D+00, 2.4D-14, 3.6D-14, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.634409 1 K pz 32 1.090503 1 K py
18 -0.894110 1 K pz 30 -0.809522 1 K pz
17 -0.596669 1 K py 67 -0.592225 2 Cl pz
29 -0.540303 1 K py 66 -0.394587 2 Cl py
48 0.231459 1 K dxz 76 0.192102 2 Cl pz
Vector 37 Occ=0.000000D+00 E=-1.719693D-02
MO Center= -1.4D+00, 1.7D-15, -1.1D-15, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.616434 1 K py 33 -1.078244 1 K pz
17 -0.858022 1 K py 29 -0.774354 1 K py
66 -0.692286 2 Cl py 18 0.572249 1 K pz
30 0.516372 1 K pz 67 0.462295 2 Cl pz
47 0.246235 1 K dxy 75 0.240668 2 Cl py
Vector 38 Occ=0.000000D+00 E=-7.462778D-03
MO Center= 5.0D-01, 2.0D-14, -3.2D-15, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.724289 1 K px 64 -1.421118 2 Cl s
57 1.367669 2 Cl s 65 1.051368 2 Cl px
8 1.018239 1 K s 16 -0.896301 1 K px
28 -0.790729 1 K px 74 -0.460378 2 Cl px
15 -0.347623 1 K s 86 -0.213414 2 Cl dyy
Vector 39 Occ=0.000000D+00 E= 5.798306D-03
MO Center= -1.9D-01, -3.5D-14, 1.4D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.526377 2 Cl s 28 -3.070465 1 K px
65 -2.264469 2 Cl px 7 -2.147013 1 K s
57 -1.703193 2 Cl s 8 -1.263898 1 K s
46 -0.805738 1 K dxx 15 0.434399 1 K s
88 0.401497 2 Cl dzz 56 0.398983 2 Cl s
Vector 40 Occ=0.000000D+00 E= 1.065172D-01
MO Center= -1.5D+00, 6.4D-15, 6.4D-15, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.574214 1 K s 8 -5.449440 1 K s
49 -2.309913 1 K dyy 51 -2.309346 1 K dzz
46 -2.127967 1 K dxx 64 -1.643169 2 Cl s
65 1.268580 2 Cl px 5 -1.171318 1 K s
28 1.088844 1 K px 6 0.955322 1 K s
Vector 41 Occ=0.000000D+00 E= 2.086575D-01
MO Center= 1.2D+00, 2.0D-15, -5.1D-17, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.294058 2 Cl dyz 64 -0.611652 2 Cl s
65 0.499021 2 Cl px 28 0.453991 1 K px
57 0.389121 2 Cl s 81 0.332723 2 Cl dyz
8 0.305493 1 K s 44 -0.279859 1 K dyz
88 0.280200 2 Cl dzz 83 -0.268335 2 Cl dxx
Vector 42 Occ=0.000000D+00 E= 2.098213D-01
MO Center= 5.6D-01, -4.5D-15, -1.3D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.009932 2 Cl dxz 84 0.675419 2 Cl dxy
42 0.530070 1 K dxz 36 0.389615 1 K dxz
41 0.354494 1 K dxy 48 -0.345438 1 K dxz
79 0.267801 2 Cl dxz 35 0.260563 1 K dxy
47 -0.231021 1 K dxy 30 0.224677 1 K pz
Vector 43 Occ=0.000000D+00 E= 2.118914D-01
MO Center= 1.3D+00, 1.4D-15, -3.4D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.671072 2 Cl dyy 88 -0.671070 2 Cl dzz
87 0.554660 2 Cl dyz 80 0.172225 2 Cl dyy
82 -0.172224 2 Cl dzz 43 -0.150696 1 K dyy
45 0.150697 1 K dzz 81 0.142349 2 Cl dyz
44 -0.124553 1 K dyz 49 0.124411 1 K dyy
Vector 44 Occ=0.000000D+00 E= 2.339145D-01
MO Center= 2.9D-01, 2.1D-15, 1.4D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.921821 2 Cl dxy 85 -0.616489 2 Cl dxz
41 0.604525 1 K dxy 47 -0.519191 1 K dxy
35 0.435476 1 K dxy 42 -0.404293 1 K dxz
48 0.347221 1 K dxz 36 -0.291236 1 K dxz
78 0.241241 2 Cl dxy 75 0.187846 2 Cl py
Vector 45 Occ=0.000000D+00 E= 2.665617D-01
MO Center= 1.2D+00, -1.0D-15, 1.6D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.673210 2 Cl px 74 -1.585448 2 Cl px
57 1.162789 2 Cl s 64 -1.046248 2 Cl s
83 -0.788622 2 Cl dxx 28 0.588552 1 K px
71 0.567835 2 Cl px 8 0.459959 1 K s
49 0.440744 1 K dyy 25 -0.380180 1 K px
Vector 46 Occ=0.000000D+00 E= 2.848392D-01
MO Center= 1.4D+00, -2.2D-14, -4.0D-14, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.994621 2 Cl pz 67 -1.351990 2 Cl pz
75 1.334527 2 Cl py 66 -0.904532 2 Cl py
73 -0.838223 2 Cl pz 72 -0.560845 2 Cl py
33 0.331207 1 K pz 32 0.221595 1 K py
60 0.177956 2 Cl pz 59 0.119068 2 Cl py
Vector 47 Occ=0.000000D+00 E= 2.915297D-01
MO Center= -1.1D+00, -3.8D-15, 1.7D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.623919 1 K dyy 51 -0.624138 1 K dzz
50 0.512189 1 K dyz 43 -0.480389 1 K dyy
45 0.480505 1 K dzz 44 -0.394341 1 K dyz
37 -0.325844 1 K dyy 39 0.325914 1 K dzz
38 -0.267476 1 K dyz 86 -0.203335 2 Cl dyy
Vector 48 Occ=0.000000D+00 E= 2.917093D-01
MO Center= -9.6D-01, 2.7D-15, 3.7D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.203234 1 K dyz 44 -0.925647 1 K dyz
74 -0.711825 2 Cl px 38 -0.627942 1 K dyz
87 -0.405677 2 Cl dyz 28 -0.360059 1 K px
46 -0.310802 1 K dxx 65 0.308709 2 Cl px
51 0.288677 1 K dzz 57 0.280166 2 Cl s
Vector 49 Occ=0.000000D+00 E= 3.039834D-01
MO Center= 1.8D-01, 7.6D-15, 2.5D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.088607 2 Cl px 28 1.988608 1 K px
64 -1.483303 2 Cl s 46 1.265535 1 K dxx
57 -0.672294 2 Cl s 71 -0.674081 2 Cl px
31 -0.609331 1 K px 25 -0.565441 1 K px
22 0.521929 1 K px 8 0.387733 1 K s
Vector 50 Occ=0.000000D+00 E= 3.053937D-01
MO Center= 1.4D+00, -1.1D-15, 2.5D-15, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.982713 2 Cl py 66 -1.327458 2 Cl py
76 -1.326609 2 Cl pz 67 0.888212 2 Cl pz
72 -0.860363 2 Cl py 73 0.575639 2 Cl pz
32 0.321625 1 K py 33 -0.215198 1 K pz
59 0.179862 2 Cl py 60 -0.120339 2 Cl pz
Vector 51 Occ=0.000000D+00 E= 3.510540D-01
MO Center= 1.0D+00, 8.4D-15, 3.1D-14, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.541074 2 Cl s 56 -4.092676 2 Cl s
64 -2.347372 2 Cl s 83 -2.352554 2 Cl dxx
86 -2.296345 2 Cl dyy 88 -2.303505 2 Cl dzz
8 0.996805 1 K s 7 -0.881083 1 K s
31 0.819439 1 K px 28 -0.798171 1 K px
Vector 52 Occ=0.000000D+00 E= 3.552868D-01
MO Center= -5.5D-01, 1.8D-15, 2.6D-15, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.330246 1 K dxz 47 0.889685 1 K dxy
85 0.765438 2 Cl dxz 42 -0.733008 1 K dxz
84 0.511939 2 Cl dxy 41 -0.490241 1 K dxy
36 -0.478468 1 K dxz 35 -0.320001 1 K dxy
30 0.245495 1 K pz 76 -0.226343 2 Cl pz
Vector 53 Occ=0.000000D+00 E= 3.686409D-01
MO Center= -2.6D-01, 3.4D-15, -2.7D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.273452 1 K dxy 84 0.881799 2 Cl dxy
48 -0.851703 1 K dxz 41 -0.667168 1 K dxy
85 -0.589755 2 Cl dxz 42 0.446214 1 K dxz
35 -0.432183 1 K dxy 36 0.289053 1 K dxz
29 0.273334 1 K py 75 -0.249174 2 Cl py
Vector 54 Occ=0.000000D+00 E= 4.202863D-01
MO Center= -7.8D-01, -5.7D-16, 1.9D-16, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.790588 1 K s 64 -3.516914 2 Cl s
57 2.509038 2 Cl s 28 2.194050 1 K px
65 1.940945 2 Cl px 46 1.046640 1 K dxx
56 -0.967711 2 Cl s 49 -0.892451 1 K dyy
51 -0.891120 1 K dzz 83 -0.834248 2 Cl dxx
Vector 55 Occ=0.000000D+00 E= 5.176735D-01
MO Center= -1.3D+00, -1.1D-15, -2.2D-15, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.515029 1 K pz 24 -1.101581 1 K pz
26 1.013050 1 K py 30 -0.848996 1 K pz
23 -0.736591 1 K py 29 -0.567696 1 K py
33 0.496711 1 K pz 32 0.332137 1 K py
14 0.182101 1 K pz 18 -0.155037 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.191515D-01
MO Center= -1.3D+00, 6.2D-16, -4.0D-16, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.513537 1 K py 23 -1.100354 1 K py
27 -1.012052 1 K pz 29 -0.844900 1 K py
24 0.735771 1 K pz 30 0.564956 1 K pz
32 0.493889 1 K py 33 -0.330245 1 K pz
13 0.182012 1 K py 17 -0.154270 1 K py
Vector 57 Occ=0.000000D+00 E= 6.968250D-01
MO Center= -4.8D-01, -9.1D-17, -3.0D-16, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.681079 2 Cl s 25 -1.844188 1 K px
74 -1.660900 2 Cl px 56 -1.475390 2 Cl s
22 1.225175 1 K px 46 -1.128150 1 K dxx
7 1.105391 1 K s 86 -1.047884 2 Cl dyy
88 -1.035707 2 Cl dzz 65 0.812196 2 Cl px
Vector 58 Occ=0.000000D+00 E= 8.951762D-01
MO Center= -1.3D+00, 8.0D-17, -2.2D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.103446 1 K s 7 -2.493220 1 K s
5 -2.129341 1 K s 40 -1.669966 1 K dxx
43 -1.642359 1 K dyy 45 -1.642587 1 K dzz
46 1.113647 1 K dxx 8 1.007248 1 K s
49 0.958643 1 K dyy 51 0.958133 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.490483D+00
MO Center= 1.4D+00, 1.8D-15, -1.3D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 13.282899 2 Cl s 88 -4.511327 2 Cl dzz
83 -4.477782 2 Cl dxx 86 -4.499161 2 Cl dyy
64 -2.200065 2 Cl s 55 -1.519532 2 Cl s
56 -1.041353 2 Cl s 80 -0.796140 2 Cl dyy
82 -0.771962 2 Cl dzz 77 -0.706932 2 Cl dxx
Vector 60 Occ=0.000000D+00 E= 1.771464D+00
MO Center= -1.3D+00, -2.4D-18, 1.2D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.094137 1 K dyy 45 1.093849 1 K dzz
37 1.021844 1 K dyy 39 -1.021660 1 K dzz
44 -0.722178 1 K dyz 38 0.674490 1 K dyz
49 0.334482 1 K dyy 51 -0.334303 1 K dzz
50 0.220742 1 K dyz 82 0.042516 2 Cl dzz
Vector 61 Occ=0.000000D+00 E= 1.771473D+00
MO Center= -1.3D+00, 1.4D-16, 1.2D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.187984 1 K dyz 38 2.043492 1 K dyz
50 0.668803 1 K dyz 43 0.363056 1 K dyy
45 -0.359120 1 K dzz 37 -0.338495 1 K dyy
39 0.335990 1 K dzz 49 -0.111599 1 K dyy
51 0.109151 1 K dzz 81 -0.084352 2 Cl dyz
Vector 62 Occ=0.000000D+00 E= 1.790692D+00
MO Center= -1.3D+00, -1.7D-16, -1.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.939758 1 K dxz 36 1.784638 1 K dxz
41 -1.297389 1 K dxy 35 1.193638 1 K dxy
48 0.676759 1 K dxz 47 0.452644 1 K dxy
70 -0.106462 2 Cl pz 73 0.098995 2 Cl pz
79 0.099385 2 Cl dxz 76 -0.081291 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.791921D+00
MO Center= -1.3D+00, -5.3D-17, -5.2D-18, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.943403 1 K dxy 35 1.786655 1 K dxy
42 1.299826 1 K dxz 36 -1.194987 1 K dxz
47 0.679445 1 K dxy 48 -0.454440 1 K dxz
78 0.087005 2 Cl dxy 69 -0.086366 2 Cl py
72 0.076414 2 Cl py 66 -0.071607 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.827923D+00
MO Center= -1.1D+00, -1.2D-16, -1.1D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -1.504417 1 K dxx 7 1.466271 1 K s
64 -1.261249 2 Cl s 34 1.193525 1 K dxx
28 0.931401 1 K px 65 0.739691 2 Cl px
46 0.697684 1 K dxx 37 -0.595166 1 K dyy
39 -0.598023 1 K dzz 45 0.552982 1 K dzz
Vector 65 Occ=0.000000D+00 E= 1.998324D+00
MO Center= 1.4D+00, 1.5D-15, -1.4D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.771511 2 Cl pz 70 1.626964 2 Cl pz
72 -1.184751 2 Cl py 76 1.103993 2 Cl pz
69 1.088082 2 Cl py 75 0.738327 2 Cl py
60 -0.636412 2 Cl pz 67 -0.555401 2 Cl pz
59 -0.425620 2 Cl py 66 -0.371438 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.041836D+00
MO Center= 1.4D+00, 1.2D-15, 4.1D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.766701 2 Cl py 69 1.628273 2 Cl py
73 1.181536 2 Cl pz 70 -1.088958 2 Cl pz
75 1.092277 2 Cl py 76 -0.730497 2 Cl pz
59 -0.637240 2 Cl py 66 -0.547577 2 Cl py
60 0.426174 2 Cl pz 67 0.366213 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.058966D+00
MO Center= 1.3D+00, -6.9D-16, -1.0D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -2.104328 2 Cl px 68 1.922496 2 Cl px
74 1.412272 2 Cl px 57 -0.905266 2 Cl s
65 -0.795340 2 Cl px 58 -0.749311 2 Cl px
7 -0.382238 1 K s 64 0.311487 2 Cl s
83 0.307180 2 Cl dxx 56 0.274111 2 Cl s
Vector 68 Occ=0.000000D+00 E= 2.091411D+00
MO Center= 1.5D+00, -9.1D-16, -6.8D-17, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.748395 2 Cl dyz 87 -1.123577 2 Cl dyz
82 0.447476 2 Cl dzz 80 -0.275060 2 Cl dyy
86 0.269051 2 Cl dyy 88 -0.195274 2 Cl dzz
83 0.165137 2 Cl dxx 71 0.162093 2 Cl px
57 -0.154230 2 Cl s 74 -0.143839 2 Cl px
Vector 69 Occ=0.000000D+00 E= 2.092459D+00
MO Center= 1.5D+00, -4.1D-15, -3.8D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.881144 2 Cl dyy 82 -0.881144 2 Cl dzz
81 0.728277 2 Cl dyz 86 -0.566199 2 Cl dyy
88 0.566199 2 Cl dzz 87 -0.467971 2 Cl dyz
43 -0.063030 1 K dyy 45 0.063030 1 K dzz
44 -0.052095 1 K dyz 37 0.047880 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.126856D+00
MO Center= 1.5D+00, 1.4D-15, 2.1D-15, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.577897 2 Cl dxz 85 -1.073310 2 Cl dxz
78 1.055253 2 Cl dxy 84 -0.717799 2 Cl dxy
48 -0.282176 1 K dxz 73 -0.209831 2 Cl pz
47 -0.188711 1 K dxy 70 0.185094 2 Cl pz
42 0.176747 1 K dxz 76 0.153339 2 Cl pz
Vector 71 Occ=0.000000D+00 E= 2.162349D+00
MO Center= 1.5D+00, 3.8D-16, 7.1D-16, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.578958 2 Cl dxy 84 -1.068766 2 Cl dxy
79 -1.055963 2 Cl dxz 85 0.714761 2 Cl dxz
47 -0.274822 1 K dxy 72 -0.214884 2 Cl py
69 0.190111 2 Cl py 48 0.183793 1 K dxz
41 0.162896 1 K dxy 75 0.155466 2 Cl py
Vector 72 Occ=0.000000D+00 E= 2.274744D+00
MO Center= 1.4D+00, -6.1D-16, 4.1D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.562941 2 Cl s 77 -1.081824 2 Cl dxx
86 -0.875617 2 Cl dyy 88 -0.825106 2 Cl dzz
74 -0.721635 2 Cl px 80 0.539813 2 Cl dyy
71 0.496808 2 Cl px 56 -0.477355 2 Cl s
82 0.460466 2 Cl dzz 40 -0.418694 1 K dxx
Vector 73 Occ=0.000000D+00 E= 3.554991D+00
MO Center= -1.3D+00, -2.9D-15, -4.3D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100128 1 K pz 21 -1.823498 1 K pz
23 1.404415 1 K py 20 -1.219425 1 K py
27 -0.992771 1 K pz 26 -0.663894 1 K py
14 0.526298 1 K pz 13 0.351950 1 K py
30 0.298931 1 K pz 29 0.199903 1 K py
Vector 74 Occ=0.000000D+00 E= 3.555646D+00
MO Center= -1.3D+00, -3.5D-15, 2.3D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100270 1 K py 20 -1.823467 1 K py
24 -1.404511 1 K pz 21 1.219404 1 K pz
26 -0.992941 1 K py 27 0.664008 1 K pz
13 0.526258 1 K py 14 -0.351924 1 K pz
29 0.298889 1 K py 30 -0.199876 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.669912D+00
MO Center= -1.3D+00, -2.7D-17, 5.1D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.674526 1 K px 19 -2.220442 1 K px
25 -1.412235 1 K px 57 0.840509 2 Cl s
12 0.628309 1 K px 74 -0.425035 2 Cl px
7 0.405597 1 K s 46 -0.336770 1 K dxx
56 -0.323292 2 Cl s 86 -0.305214 2 Cl dyy
Vector 76 Occ=0.000000D+00 E= 4.219762D+00
MO Center= 1.3D+00, 6.2D-16, 5.7D-17, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.864663 2 Cl s 6 7.279162 1 K s
56 7.169398 2 Cl s 5 -4.699336 1 K s
86 -3.784365 2 Cl dyy 88 -3.787017 2 Cl dzz
83 -3.734805 2 Cl dxx 55 -3.585625 2 Cl s
77 -3.133560 2 Cl dxx 80 -3.098698 2 Cl dyy
Vector 77 Occ=0.000000D+00 E= 4.366548D+00
MO Center= -1.2D+00, 6.4D-15, 1.8D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.636229 1 K s 5 -22.837575 1 K s
40 -9.491183 1 K dxx 43 -9.462363 1 K dyy
45 -9.462273 1 K dzz 57 -1.772078 2 Cl s
4 1.759719 1 K s 56 -1.547736 2 Cl s
34 0.850049 1 K dxx 37 0.829098 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.403863D+01
MO Center= 1.5D+00, 3.0D-17, -3.4D-17, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.035958 2 Cl s 57 3.889607 2 Cl s
54 -3.139813 2 Cl s 77 -2.549158 2 Cl dxx
80 -2.543825 2 Cl dyy 82 -2.543303 2 Cl dzz
86 -1.745838 2 Cl dyy 88 -1.746058 2 Cl dzz
83 -1.732482 2 Cl dxx 55 1.417735 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.647140D+01
MO Center= -1.3D+00, 1.2D-16, 1.6D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 20.749180 1 K s 5 -18.501635 1 K s
4 5.953683 1 K s 40 -5.426426 1 K dxx
43 -5.419554 1 K dyy 45 -5.419553 1 K dzz
3 -3.111211 1 K s 34 1.872736 1 K dxx
37 1.870116 1 K dyy 39 1.870115 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.022640D+01
MO Center= -1.4D+00, -5.2D-16, -2.3D-17, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 190.167339 1 K s 5 -49.077057 1 K s
40 -46.900318 1 K dxx 43 -46.954668 1 K dyy
45 -46.954673 1 K dzz 34 -26.339224 1 K dxx
37 -26.312241 1 K dyy 39 -26.312238 1 K dzz
3 -5.419882 1 K s 7 4.924172 1 K s
Vector 81 Occ=0.000000D+00 E= 2.553480D+01
MO Center= 1.5D+00, -9.4D-17, -1.6D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.859183 2 Cl pz 60 2.830818 2 Cl pz
70 -2.008387 2 Cl pz 62 1.912145 2 Cl py
59 1.893175 2 Cl py 69 -1.343156 2 Cl py
73 1.045197 2 Cl pz 72 0.699000 2 Cl py
76 -0.514701 2 Cl pz 75 -0.344218 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.557413D+01
MO Center= 1.5D+00, -2.8D-16, 2.0D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.859226 2 Cl py 59 2.831005 2 Cl py
69 -2.008431 2 Cl py 63 -1.912174 2 Cl pz
60 -1.893300 2 Cl pz 70 1.343185 2 Cl pz
72 1.044750 2 Cl py 73 -0.698701 2 Cl pz
75 -0.514203 2 Cl py 76 0.343885 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.567807D+01
MO Center= 1.5D+00, 2.0D-17, 2.6D-17, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.278166 1 K s 61 3.445132 2 Cl px
58 3.414549 2 Cl px 5 -2.958761 1 K s
40 -2.820105 1 K dxx 43 -2.803021 1 K dyy
45 -2.803021 1 K dzz 68 -2.440361 2 Cl px
34 -1.550692 1 K dxx 37 -1.543279 1 K dyy
Vector 84 Occ=0.000000D+00 E= 9.367968D+01
MO Center= -1.3D+00, 2.3D-17, 2.4D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929590 1 K pz 14 -0.640654 1 K pz
10 0.621671 1 K py 21 0.526939 1 K pz
13 -0.428443 1 K py 24 -0.384972 1 K pz
20 0.352395 1 K py 23 -0.257454 1 K py
27 0.159684 1 K pz 26 0.106790 1 K py
Vector 85 Occ=0.000000D+00 E= 9.367974D+01
MO Center= -1.3D+00, 7.6D-17, -4.7D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929590 1 K py 13 -0.640654 1 K py
11 -0.621671 1 K pz 20 0.526941 1 K py
14 0.428443 1 K pz 23 -0.384975 1 K py
21 -0.352396 1 K pz 24 0.257455 1 K pz
26 0.159686 1 K py 27 -0.106791 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.374912D+01
MO Center= -1.3D+00, 6.8D-18, 1.5D-18, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118587 1 K px 12 -0.772953 1 K px
19 0.645415 1 K px 22 -0.489360 1 K px
6 0.361853 1 K s 25 0.222548 1 K px
57 -0.117129 2 Cl s 5 -0.090234 1 K s
43 -0.086563 1 K dyy 45 -0.086563 1 K dzz
Vector 87 Occ=0.000000D+00 E= 2.208158D+02
MO Center= 1.5D+00, 1.2D-17, 1.5D-18, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978357 2 Cl s 54 -1.762864 2 Cl s
52 -1.555142 2 Cl s 56 1.128840 2 Cl s
57 0.872919 2 Cl s 55 0.796405 2 Cl s
77 -0.603969 2 Cl dxx 80 -0.603001 2 Cl dyy
82 -0.602999 2 Cl dzz 86 -0.388165 2 Cl dyy
Vector 88 Occ=0.000000D+00 E= 2.938008D+02
MO Center= -1.3D+00, 9.0D-18, 6.8D-19, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.455169 1 K s 40 -4.723064 1 K dxx
43 -4.731583 1 K dyy 45 -4.731583 1 K dzz
34 -3.846966 1 K dxx 37 -3.843051 1 K dyy
39 -3.843051 1 K dzz 4 -1.918086 1 K s
2 -1.847709 1 K s 5 -1.790178 1 K s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.299959D+02
MO Center= -1.3D+00, 7.3D-18, -9.3D-20, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685106 1 K s 1 0.385978 1 K s
6 -0.122147 1 K s 5 0.054634 1 K s
3 0.035900 1 K s 40 0.030584 1 K dxx
43 0.030597 1 K dyy 45 0.030597 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017852D+02
MO Center= 1.5D+00, 1.9D-17, -3.3D-18, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653937 2 Cl s 52 0.411649 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.341381D+01
MO Center= -1.3D+00, -2.7D-16, -7.3D-16, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560609 1 K s 3 0.528611 1 K s
2 -0.336797 1 K s 6 -0.224641 1 K s
5 0.172863 1 K s 1 -0.119985 1 K s
40 0.055046 1 K dxx 43 0.055097 1 K dyy
45 0.055096 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.075942D+01
MO Center= -1.3D+00, -9.0D-16, -1.3D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761511 1 K pz 13 0.509274 1 K py
11 0.081880 1 K pz 21 0.064969 1 K pz
10 0.054759 1 K py 20 0.043449 1 K py
Vector 5 Occ=1.000000D+00 E=-1.075936D+01
MO Center= -1.3D+00, -9.1D-16, 6.2D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761514 1 K py 14 -0.509276 1 K pz
10 0.081881 1 K py 20 0.064963 1 K py
11 -0.054759 1 K pz 21 -0.043445 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.075907D+01
MO Center= -1.3D+00, 2.1D-15, 1.5D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916117 1 K px 9 0.098506 1 K px
19 0.078184 1 K px
Vector 7 Occ=1.000000D+00 E=-9.696129D+00
MO Center= 1.5D+00, -4.7D-16, -7.9D-16, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.613072 2 Cl s 54 0.500621 2 Cl s
53 -0.327298 2 Cl s 52 -0.121782 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.455887D+00
MO Center= 1.5D+00, 6.0D-16, 8.8D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025345 2 Cl pz 59 0.685722 2 Cl py
63 0.277311 2 Cl pz 62 0.185458 2 Cl py
70 0.044475 2 Cl pz 69 0.029743 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.451250D+00
MO Center= 1.5D+00, 6.2D-16, -6.5D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234198 2 Cl px 61 0.333647 2 Cl px
68 0.051775 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.450489D+00
MO Center= 1.5D+00, -7.5D-16, 5.1D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025966 2 Cl py 60 -0.686137 2 Cl pz
62 0.277348 2 Cl py 63 -0.185482 2 Cl pz
69 0.042965 2 Cl py 70 -0.028734 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.588316D+00
MO Center= -1.3D+00, -5.2D-16, -3.8D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890584 1 K s 5 0.510670 1 K s
4 -0.430202 1 K s 3 -0.276425 1 K s
2 0.122889 1 K s 40 -0.065885 1 K dxx
43 -0.065562 1 K dyy 45 -0.065450 1 K dzz
1 0.041496 1 K s 34 -0.027633 1 K dxx
Vector 12 Occ=1.000000D+00 E=-9.935861D-01
MO Center= 9.4D-01, 4.5D-16, -3.6D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.646717 2 Cl s 55 -0.367258 2 Cl s
57 0.311720 2 Cl s 22 0.211893 1 K px
54 -0.206816 2 Cl s 25 0.144461 1 K px
12 -0.126386 1 K px 19 0.103581 1 K px
53 0.100660 2 Cl s 83 0.068032 2 Cl dxx
Vector 13 Occ=1.000000D+00 E=-9.553625D-01
MO Center= -1.3D+00, -4.9D-17, 1.1D-17, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.450834 1 K pz 23 0.301502 1 K py
27 0.293330 1 K pz 14 -0.264473 1 K pz
21 0.217688 1 K pz 26 0.196169 1 K py
13 -0.176870 1 K py 20 0.145582 1 K py
11 -0.026325 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.548282D-01
MO Center= -1.3D+00, -1.3D-16, 2.3D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.451181 1 K py 24 -0.301734 1 K pz
26 0.292912 1 K py 13 -0.264554 1 K py
20 0.217759 1 K py 27 -0.195889 1 K pz
14 0.176924 1 K pz 21 -0.145630 1 K pz
10 -0.026333 1 K py
Vector 15 Occ=1.000000D+00 E=-9.477873D-01
MO Center= -8.1D-01, 8.5D-16, 8.6D-17, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.497520 1 K px 56 -0.324370 2 Cl s
25 0.319499 1 K px 12 -0.290904 1 K px
19 0.239713 1 K px 55 0.179599 2 Cl s
57 -0.141155 2 Cl s 54 0.100771 2 Cl s
53 -0.048982 2 Cl s 86 -0.030954 2 Cl dyy
Vector 16 Occ=1.000000D+00 E=-5.348367D-01
MO Center= 1.4D+00, 4.2D-16, 6.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.574647 2 Cl px 74 0.357621 2 Cl px
58 -0.352039 2 Cl px 68 0.265884 2 Cl px
65 -0.095611 2 Cl px 6 0.092086 1 K s
7 -0.091217 1 K s 22 0.089344 1 K px
61 -0.086000 2 Cl px 56 0.075817 2 Cl s
Vector 17 Occ=1.000000D+00 E=-5.254133D-01
MO Center= 1.4D+00, -5.2D-16, 2.4D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.479550 2 Cl py 73 -0.320709 2 Cl pz
75 0.302748 2 Cl py 59 -0.295406 2 Cl py
69 0.225066 2 Cl py 76 -0.202470 2 Cl pz
60 0.197559 2 Cl pz 70 -0.150518 2 Cl pz
62 -0.072296 2 Cl py 63 0.048350 2 Cl pz
Vector 18 Occ=0.000000D+00 E=-4.345536D-01
MO Center= 1.4D+00, -1.0D-18, -1.0D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.460777 2 Cl pz 76 0.328892 2 Cl pz
72 0.308155 2 Cl py 60 -0.284506 2 Cl pz
75 0.219953 2 Cl py 70 0.212163 2 Cl pz
59 -0.190269 2 Cl py 69 0.141889 2 Cl py
63 -0.069103 2 Cl pz 62 -0.046214 2 Cl py
Vector 19 Occ=0.000000D+00 E=-2.038997D-01
MO Center= -1.5D+00, -4.7D-15, 4.6D-15, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.623450 1 K s 6 -0.419384 1 K s
57 -0.185380 2 Cl s 51 0.166807 1 K dzz
49 0.161468 1 K dyy 8 0.147107 1 K s
4 0.118682 1 K s 5 -0.115892 1 K s
74 0.090114 2 Cl px 71 0.084358 2 Cl px
Vector 20 Occ=0.000000D+00 E=-1.314893D-01
MO Center= -1.3D+00, 1.7D-13, 2.6D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.578480 1 K px 31 0.415514 1 K px
46 -0.314327 1 K dxx 57 -0.255499 2 Cl s
8 0.217543 1 K s 64 0.166461 2 Cl s
22 -0.127279 1 K px 56 -0.124818 2 Cl s
40 -0.105547 1 K dxx 34 -0.069993 1 K dxx
Vector 21 Occ=0.000000D+00 E=-1.313708D-01
MO Center= -1.3D+00, -2.1D-13, -3.0D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.665978 1 K pz 29 0.447310 1 K py
33 0.221770 1 K pz 24 -0.153123 1 K pz
32 0.149021 1 K py 23 -0.102853 1 K py
73 -0.090399 2 Cl pz 76 -0.073841 2 Cl pz
14 0.061358 1 K pz 72 -0.060707 2 Cl py
Vector 22 Occ=0.000000D+00 E=-1.309464D-01
MO Center= -1.3D+00, 7.7D-15, -6.8D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.651100 1 K py 30 -0.437412 1 K pz
32 0.236269 1 K py 33 -0.158658 1 K pz
23 -0.151953 1 K py 24 0.102076 1 K pz
72 -0.085001 2 Cl py 75 -0.062209 2 Cl py
13 0.060854 1 K py 73 0.057114 2 Cl pz
Vector 23 Occ=0.000000D+00 E=-9.925431D-02
MO Center= -1.2D+00, 2.5D-14, 3.8D-14, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.009333 1 K dxz 47 0.675921 1 K dxy
36 0.358070 1 K dxz 42 0.346656 1 K dxz
67 0.285433 2 Cl pz 35 0.239791 1 K dxy
41 0.232148 1 K dxy 76 -0.202433 2 Cl pz
66 0.191170 2 Cl py 75 -0.135559 2 Cl py
Vector 24 Occ=0.000000D+00 E=-9.909102D-02
MO Center= -1.1D+00, 7.2D-15, -4.8D-15, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.999656 1 K dxy 48 -0.669462 1 K dxz
35 0.356614 1 K dxy 41 0.345834 1 K dxy
66 0.300885 2 Cl py 36 -0.238820 1 K dxz
42 -0.231600 1 K dxz 67 -0.201477 2 Cl pz
75 -0.193076 2 Cl py 32 -0.133497 1 K py
Vector 25 Occ=0.000000D+00 E=-9.521883D-02
MO Center= -1.3D+00, -2.0D-15, 3.2D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.173491 1 K dyz 38 0.421200 1 K dyz
44 0.409074 1 K dyz 51 0.261018 1 K dzz
49 -0.235101 1 K dyy 7 0.133691 1 K s
64 -0.112223 2 Cl s 39 0.094949 1 K dzz
45 0.091551 1 K dzz 37 -0.083122 1 K dyy
Vector 26 Occ=0.000000D+00 E=-9.519167D-02
MO Center= -1.3D+00, 5.2D-15, 2.3D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.589546 1 K dyy 51 -0.589336 1 K dzz
50 0.498293 1 K dyz 37 0.211637 1 K dyy
39 -0.211541 1 K dzz 43 0.205543 1 K dyy
45 -0.205460 1 K dzz 38 0.178871 1 K dyz
44 0.173725 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.063908D-02
MO Center= 6.7D-01, 2.4D-15, 7.0D-15, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.314836 1 K s 64 -1.145094 2 Cl s
57 0.785505 2 Cl s 8 -0.580459 1 K s
28 0.578250 1 K px 46 -0.432704 1 K dxx
15 -0.288475 1 K s 40 -0.182116 1 K dxx
49 0.159774 1 K dyy 34 -0.157341 1 K dxx
Vector 28 Occ=0.000000D+00 E=-7.030510D-02
MO Center= -3.4D+00, 4.7D-14, 7.1D-14, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.154232 1 K s 8 -1.013006 1 K s
15 -0.607802 1 K s 57 -0.422013 2 Cl s
64 0.397585 2 Cl s 46 0.281457 1 K dxx
31 0.221300 1 K px 16 0.218094 1 K px
28 -0.211737 1 K px 6 -0.189557 1 K s
Vector 29 Occ=0.000000D+00 E=-5.836724D-02
MO Center= -8.5D-01, -5.2D-15, -1.2D-14, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.717649 1 K pz 18 -0.597778 1 K pz
29 0.442817 1 K py 33 -0.380186 1 K pz
17 -0.368955 1 K py 67 -0.312801 2 Cl pz
32 -0.234302 1 K py 66 -0.194609 2 Cl py
24 -0.090136 1 K pz 76 0.080896 2 Cl pz
Vector 30 Occ=0.000000D+00 E=-5.827489D-02
MO Center= -8.9D-01, 5.5D-14, -3.7D-14, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.722225 1 K py 17 -0.598027 1 K py
30 -0.446033 1 K pz 32 -0.388203 1 K py
18 0.369232 1 K pz 66 -0.285936 2 Cl py
33 0.240033 1 K pz 67 0.174994 2 Cl pz
23 -0.091336 1 K py 47 0.077197 1 K dxy
Vector 31 Occ=0.000000D+00 E=-4.886586D-02
MO Center= 1.9D+00, -9.1D-14, -4.3D-14, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.074081 1 K s 64 -1.074042 2 Cl s
16 0.938631 1 K px 8 -0.884572 1 K s
57 0.837669 2 Cl s 15 0.653466 1 K s
65 0.315246 2 Cl px 46 -0.183606 1 K dxx
88 -0.111770 2 Cl dzz 86 -0.110991 2 Cl dyy
Vector 32 Occ=0.000000D+00 E=-3.309682D-02
MO Center= 8.4D-01, -5.1D-12, -7.6D-12, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.127619 2 Cl pz 66 0.752812 2 Cl py
30 -0.611646 1 K pz 18 -0.586618 1 K pz
29 -0.408219 1 K py 33 0.395858 1 K pz
17 -0.391638 1 K py 76 -0.361375 2 Cl pz
48 -0.357793 1 K dxz 32 0.264146 1 K py
Vector 33 Occ=0.000000D+00 E=-3.290518D-02
MO Center= 8.9D-01, 1.2D-11, -8.1D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.138778 2 Cl py 67 -0.760221 2 Cl pz
29 -0.604886 1 K py 17 -0.556255 1 K py
30 0.403921 1 K pz 47 -0.377789 1 K dxy
18 0.371332 1 K pz 32 0.360379 1 K py
75 -0.350867 2 Cl py 48 0.252217 1 K dxz
Vector 34 Occ=0.000000D+00 E=-3.283063D-02
MO Center= -3.4D+00, -7.2D-12, 1.6D-11, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -3.862338 1 K s 7 3.563765 1 K s
15 1.485131 1 K s 65 0.812103 2 Cl px
28 0.566862 1 K px 16 -0.380240 1 K px
64 -0.245865 2 Cl s 6 -0.200606 1 K s
57 -0.128405 2 Cl s 5 -0.126598 1 K s
Vector 35 Occ=0.000000D+00 E=-2.144263D-02
MO Center= -2.6D-01, -1.0D-14, 2.6D-14, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -1.640572 2 Cl px 31 1.520503 1 K px
28 -0.974024 1 K px 7 -0.805962 1 K s
74 0.528348 2 Cl px 16 -0.451661 1 K px
15 0.403991 1 K s 46 0.311812 1 K dxx
64 -0.300895 2 Cl s 57 0.241348 2 Cl s
Vector 36 Occ=0.000000D+00 E=-1.723222D-02
MO Center= -1.4D+00, -1.4D-14, 9.4D-15, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.612758 1 K py 33 -1.078588 1 K pz
17 -0.855153 1 K py 29 -0.769566 1 K py
66 -0.703447 2 Cl py 18 0.571881 1 K pz
30 0.514635 1 K pz 67 0.470561 2 Cl pz
75 0.248762 2 Cl py 47 0.246501 1 K dxy
Vector 37 Occ=0.000000D+00 E=-1.626380D-02
MO Center= -1.4D+00, 9.5D-14, 1.4D-13, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.608220 1 K pz 32 1.075611 1 K py
18 -0.834748 1 K pz 30 -0.756540 1 K pz
67 -0.735402 2 Cl pz 17 -0.558325 1 K py
29 -0.506028 1 K py 66 -0.491752 2 Cl py
76 0.265614 2 Cl pz 48 0.249138 1 K dxz
Vector 38 Occ=0.000000D+00 E=-6.163939D-03
MO Center= 4.6D-01, -2.6D-14, -1.1D-13, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.728625 1 K px 64 -1.487416 2 Cl s
57 1.461631 2 Cl s 65 1.058451 2 Cl px
8 1.045998 1 K s 16 -0.876634 1 K px
28 -0.792606 1 K px 74 -0.476006 2 Cl px
15 -0.343479 1 K s 88 -0.228213 2 Cl dzz
Vector 39 Occ=0.000000D+00 E= 9.625285D-03
MO Center= -1.8D-01, 2.3D-14, 1.5D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.623770 2 Cl s 28 -3.138331 1 K px
7 -2.421564 1 K s 65 -2.337492 2 Cl px
57 -1.760662 2 Cl s 8 -1.094320 1 K s
46 -0.798761 1 K dxx 56 0.430661 2 Cl s
86 0.393911 2 Cl dyy 15 0.388341 1 K s
Vector 40 Occ=0.000000D+00 E= 1.069616D-01
MO Center= -1.5D+00, -1.5D-14, -1.7D-14, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.539498 1 K s 8 -5.474581 1 K s
49 -2.314795 1 K dyy 51 -2.314318 1 K dzz
46 -2.153666 1 K dxx 64 -1.544621 2 Cl s
65 1.214265 2 Cl px 5 -1.174075 1 K s
28 1.017661 1 K px 6 0.961188 1 K s
Vector 41 Occ=0.000000D+00 E= 2.377795D-01
MO Center= 2.3D-01, 2.4D-16, 3.2D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.900349 2 Cl dxy 41 0.620515 1 K dxy
85 -0.602128 2 Cl dxz 47 -0.553626 1 K dxy
35 0.445453 1 K dxy 42 -0.414982 1 K dxz
48 0.370249 1 K dxz 36 -0.297906 1 K dxz
78 0.235058 2 Cl dxy 75 0.185717 2 Cl py
Vector 42 Occ=0.000000D+00 E= 2.398008D-01
MO Center= 1.8D-01, 2.6D-16, -6.0D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.885218 2 Cl dxz 42 0.632307 1 K dxz
84 0.592008 2 Cl dxy 48 -0.578645 1 K dxz
36 0.452156 1 K dxz 41 0.422869 1 K dxy
47 -0.386982 1 K dxy 35 0.302390 1 K dxy
79 0.229004 2 Cl dxz 76 0.184363 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 2.531358D-01
MO Center= 6.5D-01, -6.5D-16, 1.7D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.583124 2 Cl dyy 88 -0.583120 2 Cl dzz
87 0.481896 2 Cl dyz 49 0.307718 1 K dyy
51 -0.307714 1 K dzz 43 -0.285212 1 K dyy
45 0.285212 1 K dzz 50 0.254289 1 K dyz
44 -0.235693 1 K dyz 37 -0.190694 1 K dyy
Vector 44 Occ=0.000000D+00 E= 2.557629D-01
MO Center= 5.6D-01, -3.9D-16, -2.4D-16, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.122504 2 Cl dyz 50 0.651922 1 K dyz
44 -0.595756 1 K dyz 38 -0.398600 1 K dyz
81 0.277474 2 Cl dyz 86 -0.262383 2 Cl dyy
65 -0.246097 2 Cl px 88 0.201427 2 Cl dzz
49 -0.195670 1 K dyy 64 0.188483 2 Cl s
Vector 45 Occ=0.000000D+00 E= 2.752223D-01
MO Center= 1.4D+00, 2.7D-16, 7.4D-16, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -1.857395 2 Cl px 65 1.698142 2 Cl px
57 1.333720 2 Cl s 64 -0.852905 2 Cl s
83 -0.784854 2 Cl dxx 71 0.652943 2 Cl px
51 0.429539 1 K dzz 8 0.410621 1 K s
49 0.353807 1 K dyy 25 -0.348703 1 K px
Vector 46 Occ=0.000000D+00 E= 2.992098D-01
MO Center= -5.1D-01, -2.7D-16, 7.9D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.555925 1 K dyy 51 -0.555917 1 K dzz
50 0.459213 1 K dyz 43 -0.414436 1 K dyy
45 0.414431 1 K dzz 86 -0.395167 2 Cl dyy
88 0.395139 2 Cl dzz 44 -0.342339 1 K dyz
87 -0.326385 2 Cl dyz 37 -0.282237 1 K dyy
Vector 47 Occ=0.000000D+00 E= 3.005663D-01
MO Center= -3.6D-01, 8.5D-16, -4.6D-16, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.061432 1 K dyz 87 -0.822540 2 Cl dyz
44 -0.786887 1 K dyz 38 -0.536238 1 K dyz
74 0.525381 2 Cl px 28 0.370917 1 K px
57 -0.352793 2 Cl s 46 0.273712 1 K dxx
86 0.260184 2 Cl dyy 49 -0.235360 1 K dyy
Vector 48 Occ=0.000000D+00 E= 3.087119D-01
MO Center= 8.9D-02, -2.5D-14, 5.7D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.035953 1 K px 74 1.902740 2 Cl px
64 -1.582538 2 Cl s 46 1.228623 1 K dxx
25 -0.627018 1 K px 31 -0.618102 1 K px
71 -0.616772 2 Cl px 22 0.561021 1 K px
57 -0.515624 2 Cl s 83 -0.434306 2 Cl dxx
Vector 49 Occ=0.000000D+00 E= 3.092213D-01
MO Center= 1.4D+00, 5.3D-15, -4.5D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.980153 2 Cl py 66 -1.321957 2 Cl py
76 -1.324008 2 Cl pz 67 0.883915 2 Cl pz
72 -0.867711 2 Cl py 73 0.580182 2 Cl pz
32 0.319675 1 K py 33 -0.213747 1 K pz
59 0.180898 2 Cl py 60 -0.120954 2 Cl pz
Vector 50 Occ=0.000000D+00 E= 3.109774D-01
MO Center= 1.4D+00, -1.1D-14, -1.8D-14, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.973096 2 Cl pz 67 -1.312888 2 Cl pz
75 1.319285 2 Cl py 73 -0.885561 2 Cl pz
66 -0.877843 2 Cl py 72 -0.592122 2 Cl py
33 0.318887 1 K pz 32 0.213220 1 K py
60 0.186593 2 Cl pz 59 0.124764 2 Cl py
Vector 51 Occ=0.000000D+00 E= 3.582952D-01
MO Center= 1.0D+00, 2.4D-14, 1.7D-14, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.486938 2 Cl s 56 -4.056054 2 Cl s
83 -2.349949 2 Cl dxx 86 -2.299643 2 Cl dyy
88 -2.307767 2 Cl dzz 64 -2.215979 2 Cl s
7 -1.001535 1 K s 8 1.002595 1 K s
28 -0.860533 1 K px 31 0.813389 1 K px
Vector 52 Occ=0.000000D+00 E= 3.713222D-01
MO Center= -2.0D-01, 3.0D-15, -1.8D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.258273 1 K dxy 84 0.905541 2 Cl dxy
48 -0.841006 1 K dxz 41 -0.652366 1 K dxy
85 -0.605234 2 Cl dxz 42 0.436030 1 K dxz
35 -0.421668 1 K dxy 36 0.281836 1 K dxz
29 0.278160 1 K py 75 -0.252018 2 Cl py
Vector 53 Occ=0.000000D+00 E= 3.718562D-01
MO Center= -1.5D-01, 2.5D-16, 1.0D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.244241 1 K dxz 85 0.923763 2 Cl dxz
47 0.831615 1 K dxy 42 -0.642676 1 K dxz
84 0.617429 2 Cl dxy 41 -0.429545 1 K dxy
36 -0.414481 1 K dxz 30 0.277147 1 K pz
35 -0.277026 1 K dxy 76 -0.246520 2 Cl pz
Vector 54 Occ=0.000000D+00 E= 4.220949D-01
MO Center= -7.3D-01, 1.7D-15, 1.7D-15, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.760128 1 K s 64 -3.585624 2 Cl s
57 2.858004 2 Cl s 28 2.169189 1 K px
65 1.963050 2 Cl px 56 -1.091719 2 Cl s
46 1.023726 1 K dxx 83 -0.926061 2 Cl dxx
49 -0.875527 1 K dyy 51 -0.874929 1 K dzz
Vector 55 Occ=0.000000D+00 E= 5.179543D-01
MO Center= -1.3D+00, -2.3D-16, -5.4D-16, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.513298 1 K pz 24 -1.100546 1 K pz
26 1.011633 1 K py 30 -0.844623 1 K pz
23 -0.735710 1 K py 29 -0.564629 1 K py
33 0.494231 1 K pz 32 0.330394 1 K py
14 0.181985 1 K pz 18 -0.154426 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.191288D-01
MO Center= -1.3D+00, -7.4D-16, 4.3D-16, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.513280 1 K py 23 -1.100222 1 K py
27 -1.011621 1 K pz 29 -0.844070 1 K py
24 0.735494 1 K pz 30 0.564256 1 K pz
32 0.493267 1 K py 33 -0.329744 1 K pz
13 0.181997 1 K py 17 -0.154139 1 K py
Vector 57 Occ=0.000000D+00 E= 7.029331D-01
MO Center= -4.6D-01, 1.4D-16, -5.8D-17, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.801877 2 Cl s 25 -1.831159 1 K px
74 -1.666105 2 Cl px 56 -1.519506 2 Cl s
22 1.213572 1 K px 46 -1.145765 1 K dxx
7 1.108425 1 K s 86 -1.081547 2 Cl dyy
88 -1.085028 2 Cl dzz 65 0.799868 2 Cl px
Vector 58 Occ=0.000000D+00 E= 8.953270D-01
MO Center= -1.3D+00, -2.5D-16, 2.7D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.105534 1 K s 7 -2.484768 1 K s
5 -2.130401 1 K s 40 -1.670582 1 K dxx
43 -1.643454 1 K dyy 45 -1.643669 1 K dzz
46 1.105009 1 K dxx 8 1.005782 1 K s
49 0.957062 1 K dyy 51 0.956635 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.505935D+00
MO Center= 1.4D+00, 1.8D-15, 2.1D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 13.202243 2 Cl s 83 -4.475136 2 Cl dxx
86 -4.483817 2 Cl dyy 88 -4.484798 2 Cl dzz
64 -2.200458 2 Cl s 55 -1.526956 2 Cl s
56 -0.981512 2 Cl s 80 -0.801205 2 Cl dyy
82 -0.798975 2 Cl dzz 77 -0.696028 2 Cl dxx
Vector 60 Occ=0.000000D+00 E= 1.771524D+00
MO Center= -1.3D+00, -2.5D-16, 7.0D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.108479 1 K dyy 45 1.108753 1 K dzz
37 1.035156 1 K dyy 39 -1.035557 1 K dzz
44 -0.628967 1 K dyz 38 0.587404 1 K dyz
49 0.338879 1 K dyy 51 -0.339108 1 K dzz
50 0.192325 1 K dyz 80 -0.038461 2 Cl dyy
Vector 61 Occ=0.000000D+00 E= 1.771529D+00
MO Center= -1.3D+00, 1.2D-16, 5.4D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.217253 1 K dyz 38 2.070725 1 K dyz
50 0.678007 1 K dyz 45 -0.315672 1 K dzz
43 0.313306 1 K dyy 39 0.295438 1 K dzz
37 -0.291974 1 K dyy 51 0.097151 1 K dzz
49 -0.095184 1 K dyy 81 -0.076405 2 Cl dyz
Vector 62 Occ=0.000000D+00 E= 1.791121D+00
MO Center= -1.3D+00, -3.2D-17, -1.4D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.943433 1 K dxz 36 1.787122 1 K dxz
41 -1.299897 1 K dxy 35 1.195345 1 K dxy
48 0.679057 1 K dxz 47 0.454198 1 K dxy
79 0.086841 2 Cl dxz 70 -0.082133 2 Cl pz
67 -0.073254 2 Cl pz 73 0.071218 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.791904D+00
MO Center= -1.3D+00, -9.9D-18, 2.2D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.943834 1 K dxy 35 1.786965 1 K dxy
42 1.300165 1 K dxz 36 -1.195240 1 K dxz
47 0.679640 1 K dxy 48 -0.454588 1 K dxz
78 0.085449 2 Cl dxy 69 -0.082728 2 Cl py
66 -0.073037 2 Cl py 72 0.072286 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.829423D+00
MO Center= -1.1D+00, 1.4D-16, -4.9D-19, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -1.508734 1 K dxx 7 1.460694 1 K s
64 -1.234982 2 Cl s 34 1.195871 1 K dxx
28 0.925530 1 K px 65 0.729469 2 Cl px
46 0.694779 1 K dxx 37 -0.601056 1 K dyy
39 -0.598570 1 K dzz 43 0.553774 1 K dyy
Vector 65 Occ=0.000000D+00 E= 2.050242D+00
MO Center= 1.4D+00, 7.2D-16, -3.8D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.759232 2 Cl pz 70 1.628256 2 Cl pz
72 -1.176375 2 Cl py 69 1.088794 2 Cl py
76 1.084295 2 Cl pz 75 0.725053 2 Cl py
60 -0.639056 2 Cl pz 67 -0.543680 2 Cl pz
59 -0.427329 2 Cl py 66 -0.363552 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.050971D+00
MO Center= 1.4D+00, 1.2D-15, 2.0D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.764972 2 Cl py 69 1.628083 2 Cl py
73 1.180214 2 Cl pz 70 -1.088678 2 Cl pz
75 1.088768 2 Cl py 76 -0.728046 2 Cl pz
59 -0.637230 2 Cl py 66 -0.545630 2 Cl py
60 0.426107 2 Cl pz 67 0.364856 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.067880D+00
MO Center= 1.3D+00, 1.6D-15, 4.0D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -2.111145 2 Cl px 68 1.929353 2 Cl px
74 1.414225 2 Cl px 57 -0.889763 2 Cl s
65 -0.798557 2 Cl px 58 -0.751988 2 Cl px
7 -0.393085 1 K s 64 0.315056 2 Cl s
83 0.297150 2 Cl dxx 56 0.278437 2 Cl s
Vector 68 Occ=0.000000D+00 E= 2.125995D+00
MO Center= 1.5D+00, -2.7D-15, 6.2D-16, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.882277 2 Cl dyy 82 -0.882277 2 Cl dzz
81 0.729202 2 Cl dyz 86 -0.562552 2 Cl dyy
88 0.562552 2 Cl dzz 87 -0.464949 2 Cl dyz
43 -0.057724 1 K dyy 45 0.057723 1 K dzz
44 -0.047708 1 K dyz 49 0.043790 1 K dyy
Vector 69 Occ=0.000000D+00 E= 2.128112D+00
MO Center= 1.5D+00, -7.3D-16, 1.1D-15, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.764279 2 Cl dyz 87 -1.125023 2 Cl dyz
82 0.377348 2 Cl dzz 80 -0.351740 2 Cl dyy
86 0.233546 2 Cl dyy 88 -0.231370 2 Cl dzz
44 -0.114833 1 K dyz 50 0.087346 1 K dyz
38 0.085727 1 K dyz 43 0.025238 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.159795D+00
MO Center= 1.5D+00, -3.2D-16, -4.0D-16, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.578734 2 Cl dxz 85 -1.065545 2 Cl dxz
78 1.055815 2 Cl dxy 84 -0.712608 2 Cl dxy
48 -0.274227 1 K dxz 73 -0.223358 2 Cl pz
70 0.198331 2 Cl pz 47 -0.183396 1 K dxy
42 0.162346 1 K dxz 76 0.160513 2 Cl pz
Vector 71 Occ=0.000000D+00 E= 2.166307D+00
MO Center= 1.5D+00, -9.3D-17, 4.8D-16, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.578843 2 Cl dxy 84 -1.067810 2 Cl dxy
79 -1.055887 2 Cl dxz 85 0.714123 2 Cl dxz
47 -0.273905 1 K dxy 72 -0.218380 2 Cl py
69 0.193324 2 Cl py 48 0.183180 1 K dxz
41 0.161070 1 K dxy 75 0.157453 2 Cl py
Vector 72 Occ=0.000000D+00 E= 2.286322D+00
MO Center= 1.4D+00, -2.3D-16, 2.1D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.695724 2 Cl s 77 -1.104467 2 Cl dxx
86 -0.906569 2 Cl dyy 88 -0.898659 2 Cl dzz
74 -0.724523 2 Cl px 71 0.495365 2 Cl px
80 0.494867 2 Cl dyy 82 0.483108 2 Cl dzz
56 -0.457024 2 Cl s 40 -0.411807 1 K dxx
Vector 73 Occ=0.000000D+00 E= 3.554993D+00
MO Center= -1.3D+00, 2.4D-15, 3.6D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100166 1 K pz 21 -1.823545 1 K pz
23 1.404297 1 K py 20 -1.219332 1 K py
27 -0.992776 1 K pz 26 -0.663830 1 K py
14 0.526314 1 K pz 13 0.351925 1 K py
30 0.298928 1 K pz 29 0.199881 1 K py
Vector 74 Occ=0.000000D+00 E= 3.555610D+00
MO Center= -1.3D+00, 9.5D-16, -6.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100327 1 K py 20 -1.823522 1 K py
24 -1.404405 1 K pz 21 1.219317 1 K pz
26 -0.992958 1 K py 27 0.663952 1 K pz
13 0.526275 1 K py 14 -0.351899 1 K pz
29 0.298892 1 K py 30 -0.199857 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.670069D+00
MO Center= -1.3D+00, 7.1D-17, 1.4D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.674560 1 K px 19 -2.220244 1 K px
25 -1.412729 1 K px 57 0.860716 2 Cl s
12 0.628229 1 K px 74 -0.425896 2 Cl px
7 0.405764 1 K s 46 -0.337393 1 K dxx
56 -0.312828 2 Cl s 86 -0.313575 2 Cl dyy
Vector 76 Occ=0.000000D+00 E= 4.239808D+00
MO Center= 1.3D+00, 3.4D-16, -2.5D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.763572 2 Cl s 6 8.527534 1 K s
56 7.113897 2 Cl s 5 -5.501518 1 K s
86 -3.743732 2 Cl dyy 88 -3.744006 2 Cl dzz
83 -3.697152 2 Cl dxx 55 -3.554981 2 Cl s
77 -3.104665 2 Cl dxx 80 -3.070848 2 Cl dyy
Vector 77 Occ=0.000000D+00 E= 4.367677D+00
MO Center= -1.2D+00, -3.7D-15, -3.2D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.359006 1 K s 5 -22.657870 1 K s
40 -9.417666 1 K dxx 43 -9.388301 1 K dyy
45 -9.388225 1 K dzz 57 -2.074584 2 Cl s
56 -1.800710 2 Cl s 4 1.745542 1 K s
83 0.907760 2 Cl dxx 55 0.884756 2 Cl s
Vector 78 Occ=0.000000D+00 E= 1.405579D+01
MO Center= 1.5D+00, 4.9D-17, -4.5D-17, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.038390 2 Cl s 57 3.888166 2 Cl s
54 -3.139373 2 Cl s 77 -2.549379 2 Cl dxx
80 -2.544861 2 Cl dyy 82 -2.545297 2 Cl dzz
86 -1.745491 2 Cl dyy 88 -1.745411 2 Cl dzz
83 -1.732469 2 Cl dxx 55 1.417085 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.647139D+01
MO Center= -1.3D+00, 1.8D-17, -2.0D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 20.749640 1 K s 5 -18.501735 1 K s
4 5.953678 1 K s 40 -5.426539 1 K dxx
43 -5.419667 1 K dyy 45 -5.419664 1 K dzz
3 -3.111224 1 K s 34 1.872665 1 K dxx
37 1.870044 1 K dyy 39 1.870042 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.022663D+01
MO Center= -1.4D+00, 5.2D-16, 6.0D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 190.167938 1 K s 5 -49.077134 1 K s
40 -46.900439 1 K dxx 43 -46.954817 1 K dyy
45 -46.954820 1 K dzz 34 -26.339351 1 K dxx
37 -26.312350 1 K dyy 39 -26.312348 1 K dzz
3 -5.419897 1 K s 7 4.924171 1 K s
Vector 81 Occ=0.000000D+00 E= 2.556672D+01
MO Center= 1.5D+00, -1.5D-16, -2.4D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.859326 2 Cl pz 60 2.831338 2 Cl pz
70 -2.009199 2 Cl pz 62 1.912234 2 Cl py
59 1.893516 2 Cl py 69 -1.343694 2 Cl py
73 1.044978 2 Cl pz 72 0.698851 2 Cl py
76 -0.514290 2 Cl pz 75 -0.343942 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.557998D+01
MO Center= 1.5D+00, -3.8D-16, 2.7D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.859263 2 Cl py 59 2.831129 2 Cl py
69 -2.008662 2 Cl py 63 -1.912192 2 Cl pz
60 -1.893377 2 Cl pz 70 1.343335 2 Cl pz
72 1.044726 2 Cl py 73 -0.698682 2 Cl pz
75 -0.514126 2 Cl py 76 0.343833 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.568385D+01
MO Center= 1.5D+00, -5.0D-17, 2.7D-17, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.264219 1 K s 61 3.445182 2 Cl px
58 3.414703 2 Cl px 5 -2.955024 1 K s
40 -2.816639 1 K dxx 43 -2.799572 1 K dyy
45 -2.799572 1 K dzz 68 -2.440636 2 Cl px
34 -1.548823 1 K dxx 37 -1.541402 1 K dyy
Vector 84 Occ=0.000000D+00 E= 9.367970D+01
MO Center= -1.3D+00, 5.0D-17, 6.4D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929605 1 K pz 14 -0.640664 1 K pz
10 0.621648 1 K py 21 0.526948 1 K pz
13 -0.428427 1 K py 24 -0.384978 1 K pz
20 0.352382 1 K py 23 -0.257444 1 K py
27 0.159686 1 K pz 26 0.106786 1 K py
Vector 85 Occ=0.000000D+00 E= 9.367973D+01
MO Center= -1.3D+00, 6.6D-17, -4.0D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929605 1 K py 13 -0.640665 1 K py
11 -0.621648 1 K pz 20 0.526950 1 K py
14 0.428427 1 K pz 23 -0.384981 1 K py
21 -0.352383 1 K pz 24 0.257446 1 K pz
26 0.159688 1 K py 27 -0.106787 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.374911D+01
MO Center= -1.3D+00, 6.9D-18, 1.2D-18, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118587 1 K px 12 -0.772953 1 K px
19 0.645416 1 K px 22 -0.489361 1 K px
6 0.361905 1 K s 25 0.222549 1 K px
57 -0.117131 2 Cl s 5 -0.090248 1 K s
43 -0.086576 1 K dyy 45 -0.086576 1 K dzz
Vector 87 Occ=0.000000D+00 E= 2.208222D+02
MO Center= 1.5D+00, 1.2D-17, 2.3D-18, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978366 2 Cl s 54 -1.762875 2 Cl s
52 -1.555136 2 Cl s 56 1.128885 2 Cl s
57 0.872913 2 Cl s 55 0.796416 2 Cl s
77 -0.603986 2 Cl dxx 80 -0.603024 2 Cl dyy
82 -0.603030 2 Cl dzz 86 -0.388165 2 Cl dyy
Vector 88 Occ=0.000000D+00 E= 2.938008D+02
MO Center= -1.3D+00, 1.0D-17, 1.2D-18, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.455188 1 K s 40 -4.723069 1 K dxx
43 -4.731588 1 K dyy 45 -4.731588 1 K dzz
34 -3.846969 1 K dxx 37 -3.843053 1 K dyy
39 -3.843053 1 K dzz 4 -1.918086 1 K s
2 -1.847709 1 K s 5 -1.790183 1 K s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 19 21
overlap 1.000 0.969 1.000 1.000 0.970 0.996 1.000 1.000 1.000 0.995
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 22 23 24 25 26 27 28 29 30
overlap 1.000 1.000 0.995 1.000 0.999 1.000 0.999 0.999 0.998 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 37 36 38 39 40
overlap 0.999 0.991 0.999 1.000 1.000 0.994 1.000 0.999 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 44 42 43 41 45 50 46 47 48 49
overlap 0.855 0.987 0.955 1.000 0.893 0.998 0.955 0.844 0.910 1.000
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 53 52 54 55 56 57 58 59 60
overlap 0.999 0.987 1.000 0.999 1.000 1.000 0.999 1.000 0.999 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 69 68 70
overlap 0.999 1.000 1.000 1.000 1.000 1.000 0.999 0.994 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 0.996 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88
beta 81 82 83 84 85 86 87 88
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7525 (Exact = 0.7500)
center of mass
--------------
x = -0.00029584 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 515.649966230063 0.000000000000
0.000000000000 0.000000000000 515.649966230063
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -17.000000 36.000000
1 1 0 0 -2.038305 -2.314860 0.432093 -0.155538
1 0 1 0 0.000000 0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -8.354002 -133.797311 -125.600936 251.044245
2 1 1 0 -0.000000 0.000000 -0.000000 -0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -15.719586 -8.443587 -7.275999 0.000000
2 0 1 1 0.769244 -0.006991 0.776235 0.000000
2 0 0 2 -15.083798 -8.449363 -6.634435 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.502197 0.000000 0.000000 0.017998 0.000000 0.000000
2 Cl 2.787424 0.000000 0.000000 -0.017998 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 1.02 |
----------------------------------------
| WALL | 0.01 | 1.18 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -1059.93073403 -3.3D-03 0.01800 0.01800 0.04490 0.07777 24.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.79915 -0.01800
Restricting large step in mode 1 eval= 4.7D-02 step= 3.9D-01 new= 3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
Time after variat. SCF: 25.6
Time prior to 1st pass: 25.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253836
Stack Space remaining (MW): 62.26 62258348
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1059.9343338917 -1.12D+03 4.61D-04 3.21D-04 26.4
4.66D-04 3.08D-04
d= 0,ls=0.0,diis 2 -1059.9345887301 -2.55D-04 7.90D-05 4.63D-05 27.1
6.97D-05 3.90D-05
d= 0,ls=0.0,diis 3 -1059.9346068334 -1.81D-05 2.65D-05 7.92D-06 27.9
2.41D-05 6.72D-06
d= 0,ls=0.0,diis 4 -1059.9346106314 -3.80D-06 2.00D-06 1.01D-07 28.6
2.07D-06 1.01D-07
d= 0,ls=0.0,diis 5 -1059.9346106678 -3.64D-08 4.50D-07 3.08D-09 29.3
4.14D-07 2.90D-09
Total DFT energy = -1059.934610667765
One electron energy = -1567.578972033836
Coulomb energy = 511.385955910025
Exchange-Corr. energy = -61.527267193189
Nuclear repulsion energy = 57.785672649235
Numeric. integr. density = 34.999999846268
Total iterative time = 3.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.299994D+02
MO Center= -1.4D+00, 7.3D-18, -2.6D-20, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685103 1 K s 1 0.385978 1 K s
6 -0.121445 1 K s 5 0.054455 1 K s
3 0.035879 1 K s 40 0.030413 1 K dxx
43 0.030424 1 K dyy 45 0.030424 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017855D+02
MO Center= 1.6D+00, 6.8D-18, 3.1D-18, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653940 2 Cl s 52 0.411620 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.341714D+01
MO Center= -1.4D+00, 2.3D-16, -1.8D-16, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560610 1 K s 3 0.528593 1 K s
2 -0.336802 1 K s 6 -0.223713 1 K s
5 0.172598 1 K s 1 -0.119985 1 K s
40 0.054814 1 K dxx 43 0.054870 1 K dyy
45 0.054869 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076276D+01
MO Center= -1.4D+00, -1.3D-16, -2.2D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761518 1 K pz 13 0.509278 1 K py
11 0.081881 1 K pz 21 0.064956 1 K pz
10 0.054759 1 K py 20 0.043441 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076270D+01
MO Center= -1.4D+00, -4.0D-16, 2.9D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761520 1 K py 14 -0.509279 1 K pz
10 0.081881 1 K py 20 0.064952 1 K py
11 -0.054760 1 K pz 21 -0.043438 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076245D+01
MO Center= -1.4D+00, 4.4D-16, 9.7D-17, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916124 1 K px 9 0.098507 1 K px
19 0.078157 1 K px
Vector 7 Occ=1.000000D+00 E=-9.695847D+00
MO Center= 1.6D+00, 4.9D-16, 4.4D-16, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.612084 2 Cl s 54 0.501392 2 Cl s
53 -0.327390 2 Cl s 52 -0.121806 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.471271D+00
MO Center= 1.6D+00, -3.5D-16, -5.4D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025321 2 Cl pz 59 0.685705 2 Cl py
63 0.277246 2 Cl pz 62 0.185414 2 Cl py
70 0.044099 2 Cl pz 69 0.029492 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.448370D+00
MO Center= 1.6D+00, 9.2D-16, -6.3D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234096 2 Cl px 61 0.333558 2 Cl px
68 0.051773 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.447522D+00
MO Center= 1.6D+00, -1.0D-15, 6.7D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025878 2 Cl py 60 -0.686078 2 Cl pz
62 0.277272 2 Cl py 63 -0.185431 2 Cl pz
69 0.042964 2 Cl py 70 -0.028733 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.590597D+00
MO Center= -1.4D+00, -4.4D-16, -2.1D-15, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890954 1 K s 5 0.510605 1 K s
4 -0.430358 1 K s 3 -0.276526 1 K s
2 0.122948 1 K s 40 -0.066267 1 K dxx
43 -0.065721 1 K dyy 45 -0.065632 1 K dzz
1 0.041514 1 K s 34 -0.027412 1 K dxx
Vector 12 Occ=1.000000D+00 E=-1.032725D+00
MO Center= 1.5D+00, -7.8D-17, 3.2D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.739948 2 Cl s 55 -0.412468 2 Cl s
57 0.321476 2 Cl s 54 -0.225783 2 Cl s
53 0.110613 2 Cl s 88 0.073256 2 Cl dzz
22 0.070016 1 K px 86 0.058175 2 Cl dyy
83 0.055254 2 Cl dxx 25 0.051358 1 K px
Vector 13 Occ=1.000000D+00 E=-9.575593D-01
MO Center= -1.4D+00, 6.4D-16, 1.0D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.451454 1 K pz 23 0.301919 1 K py
27 0.292659 1 K pz 14 -0.264641 1 K pz
21 0.217848 1 K pz 26 0.195721 1 K py
13 -0.176984 1 K py 20 0.145690 1 K py
11 -0.026342 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.570779D-01
MO Center= -1.4D+00, -4.0D-16, -5.6D-17, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.451704 1 K py 24 -0.302086 1 K pz
26 0.292389 1 K py 13 -0.264708 1 K py
20 0.217910 1 K py 27 -0.195541 1 K pz
14 0.177029 1 K pz 21 -0.145731 1 K pz
10 -0.026349 1 K py
Vector 15 Occ=1.000000D+00 E=-9.553744D-01
MO Center= -1.3D+00, 3.7D-16, 5.6D-16, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.537761 1 K px 25 0.346579 1 K px
12 -0.314892 1 K px 19 0.259296 1 K px
56 -0.132031 2 Cl s 55 0.069833 2 Cl s
57 -0.043683 2 Cl s 54 0.037945 2 Cl s
9 -0.031345 1 K px 28 0.025105 1 K px
Vector 16 Occ=1.000000D+00 E=-5.888405D-01
MO Center= 1.5D+00, 1.5D-17, 5.1D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.505522 2 Cl pz 72 0.338079 2 Cl py
60 -0.304990 2 Cl pz 76 0.270159 2 Cl pz
70 0.230532 2 Cl pz 59 -0.203968 2 Cl py
75 0.180674 2 Cl py 69 0.154173 2 Cl py
63 -0.075386 2 Cl pz 62 -0.050416 2 Cl py
Vector 17 Occ=1.000000D+00 E=-5.435148D-01
MO Center= 1.5D+00, 8.3D-17, -3.7D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.579159 2 Cl px 58 -0.354753 2 Cl px
74 0.354867 2 Cl px 68 0.268244 2 Cl px
65 -0.092486 2 Cl px 61 -0.087123 2 Cl px
57 -0.081619 2 Cl s 6 0.077436 1 K s
56 0.077759 2 Cl s 7 -0.072561 1 K s
Vector 18 Occ=1.000000D+00 E=-5.336747D-01
MO Center= 1.5D+00, -6.2D-16, 2.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.486958 2 Cl py 73 -0.325664 2 Cl pz
59 -0.298312 2 Cl py 75 0.293839 2 Cl py
69 0.226972 2 Cl py 60 0.199502 2 Cl pz
76 -0.196512 2 Cl pz 70 -0.151792 2 Cl pz
62 -0.073326 2 Cl py 63 0.049038 2 Cl pz
Vector 19 Occ=0.000000D+00 E=-2.057677D-01
MO Center= -1.6D+00, -5.2D-14, -1.8D-14, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.621669 1 K s 6 -0.436830 1 K s
51 0.164764 1 K dzz 49 0.161022 1 K dyy
57 -0.154424 2 Cl s 8 0.137919 1 K s
4 0.120762 1 K s 5 -0.109578 1 K s
46 0.095316 1 K dxx 56 -0.092178 2 Cl s
Vector 20 Occ=0.000000D+00 E=-1.338263D-01
MO Center= -1.2D+00, -3.9D-13, -5.6D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.650652 1 K pz 29 0.434810 1 K py
33 0.211413 1 K pz 24 -0.153625 1 K pz
32 0.141303 1 K py 23 -0.102666 1 K py
73 -0.087610 2 Cl pz 48 0.079283 1 K dxz
85 -0.062092 2 Cl dxz 14 0.061351 1 K pz
Vector 21 Occ=0.000000D+00 E=-1.319001D-01
MO Center= -1.2D+00, -3.3D-12, 3.0D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.571121 1 K px 31 0.413103 1 K px
46 -0.288977 1 K dxx 57 -0.273522 2 Cl s
8 0.210617 1 K s 64 0.200063 2 Cl s
56 -0.148770 2 Cl s 22 -0.133075 1 K px
40 -0.087861 1 K dxx 7 -0.083381 1 K s
Vector 22 Occ=0.000000D+00 E=-1.316171D-01
MO Center= -1.4D+00, 3.5D-12, -2.4D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.652351 1 K py 30 -0.435962 1 K pz
32 0.229195 1 K py 23 -0.153590 1 K py
33 -0.153145 1 K pz 24 0.102641 1 K pz
72 -0.080562 2 Cl py 13 0.061302 1 K py
75 -0.055132 2 Cl py 73 0.053834 2 Cl pz
Vector 23 Occ=0.000000D+00 E=-1.038396D-01
MO Center= -1.3D+00, -5.9D-15, -7.7D-15, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.976840 1 K dxz 47 0.653299 1 K dxy
36 0.349760 1 K dxz 42 0.338791 1 K dxz
67 0.303818 2 Cl pz 35 0.233916 1 K dxy
41 0.226580 1 K dxy 66 0.203204 2 Cl py
33 -0.158739 1 K pz 76 -0.144230 2 Cl pz
Vector 24 Occ=0.000000D+00 E=-1.005928D-01
MO Center= -1.2D+00, -2.3D-15, 2.0D-16, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.986557 1 K dxy 48 -0.659804 1 K dxz
35 0.356491 1 K dxy 41 0.346249 1 K dxy
66 0.304011 2 Cl py 36 -0.238419 1 K dxz
42 -0.231569 1 K dxz 67 -0.203310 2 Cl pz
75 -0.167132 2 Cl py 32 -0.129268 1 K py
Vector 25 Occ=0.000000D+00 E=-9.561930D-02
MO Center= -1.4D+00, 1.1D-14, 6.3D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.139695 1 K dyz 38 0.413451 1 K dyz
44 0.403058 1 K dyz 51 0.293280 1 K dzz
49 -0.263696 1 K dyy 7 0.110337 1 K s
39 0.108973 1 K dzz 45 0.104589 1 K dzz
64 -0.103180 2 Cl s 37 -0.093081 1 K dyy
Vector 26 Occ=0.000000D+00 E=-9.561456D-02
MO Center= -1.4D+00, 1.9D-14, -2.4D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.573810 1 K dyy 51 -0.571945 1 K dzz
50 0.559040 1 K dyz 37 0.208315 1 K dyy
39 -0.207314 1 K dzz 38 0.202797 1 K dyz
43 0.202955 1 K dyy 45 -0.202184 1 K dzz
44 0.197683 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.275161D-02
MO Center= 3.3D-01, -5.1D-15, -1.4D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.166439 1 K s 64 -1.154330 2 Cl s
57 0.825679 2 Cl s 28 0.530086 1 K px
46 -0.489564 1 K dxx 8 -0.447313 1 K s
15 -0.246001 1 K s 40 -0.201417 1 K dxx
49 0.181846 1 K dyy 34 -0.177471 1 K dxx
Vector 28 Occ=0.000000D+00 E=-7.295591D-02
MO Center= -3.0D+00, -1.7D-13, -4.2D-14, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.315174 1 K s 8 -1.147937 1 K s
15 -0.597267 1 K s 57 -0.372495 2 Cl s
64 0.307443 2 Cl s 46 0.305107 1 K dxx
6 -0.214766 1 K s 31 0.146935 1 K px
16 0.143639 1 K px 65 0.117107 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.896829D-02
MO Center= -8.9D-01, 1.3D-13, 2.0D-13, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.701337 1 K pz 18 -0.571516 1 K pz
29 0.469756 1 K py 33 -0.385271 1 K pz
17 -0.382729 1 K py 67 -0.299536 2 Cl pz
32 -0.258091 1 K py 66 -0.200610 2 Cl py
24 -0.088514 1 K pz 48 0.084997 1 K dxz
Vector 30 Occ=0.000000D+00 E=-5.791459D-02
MO Center= -1.0D+00, 2.8D-13, -1.9D-13, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.674913 1 K py 17 -0.599380 1 K py
30 -0.451970 1 K pz 18 0.401469 1 K pz
32 -0.371411 1 K py 33 0.248686 1 K pz
66 -0.237237 2 Cl py 67 0.158886 2 Cl pz
23 -0.086950 1 K py 47 0.069783 1 K dxy
Vector 31 Occ=0.000000D+00 E=-5.103481D-02
MO Center= 9.4D-01, 3.5D-14, -1.0D-14, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.929310 1 K px 7 0.773249 1 K s
64 -0.776765 2 Cl s 57 0.689350 2 Cl s
8 -0.654081 1 K s 15 0.464084 1 K s
65 0.307956 2 Cl px 28 -0.201593 1 K px
46 -0.188508 1 K dxx 74 -0.129982 2 Cl px
Vector 32 Occ=0.000000D+00 E=-3.504314D-02
MO Center= 8.7D-01, -3.0D-12, -4.5D-12, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.120013 2 Cl pz 66 0.749905 2 Cl py
18 -0.516836 1 K pz 30 -0.500190 1 K pz
48 -0.411749 1 K dxz 17 -0.346048 1 K py
29 -0.334855 1 K py 76 -0.329226 2 Cl pz
47 -0.275677 1 K dxy 33 0.249898 1 K pz
Vector 33 Occ=0.000000D+00 E=-3.477146D-02
MO Center= -2.8D+00, 1.6D-12, 4.9D-12, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -3.784537 1 K s 7 3.447769 1 K s
15 1.576019 1 K s 28 0.728529 1 K px
65 0.661441 2 Cl px 64 -0.406356 2 Cl s
16 -0.226630 1 K px 6 -0.208439 1 K s
31 -0.209105 1 K px 5 -0.133451 1 K s
Vector 34 Occ=0.000000D+00 E=-3.098291D-02
MO Center= 9.2D-01, 7.6D-13, -5.1D-13, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.111822 2 Cl py 67 -0.744386 2 Cl pz
29 -0.601861 1 K py 17 -0.554894 1 K py
30 0.402981 1 K pz 32 0.402071 1 K py
47 -0.384113 1 K dxy 18 0.371490 1 K pz
75 -0.357666 2 Cl py 33 -0.269184 1 K pz
Vector 35 Occ=0.000000D+00 E=-2.407026D-02
MO Center= 7.6D-01, 1.4D-13, 4.8D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.481766 2 Cl px 31 -1.163656 1 K px
7 0.813424 1 K s 64 0.725017 2 Cl s
28 0.558093 1 K px 74 -0.548383 2 Cl px
8 -0.413359 1 K s 57 -0.408888 2 Cl s
46 -0.369276 1 K dxx 15 -0.318602 1 K s
Vector 36 Occ=0.000000D+00 E=-1.837562D-02
MO Center= -1.5D+00, 3.1D-14, 4.8D-14, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.626672 1 K pz 32 1.092770 1 K py
18 -0.885509 1 K pz 30 -0.819680 1 K pz
17 -0.594829 1 K py 67 -0.591300 2 Cl pz
29 -0.550573 1 K py 66 -0.397544 2 Cl py
48 0.231207 1 K dxz 76 0.193534 2 Cl pz
Vector 37 Occ=0.000000D+00 E=-1.740793D-02
MO Center= -1.4D+00, 1.9D-15, -2.1D-15, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.601948 1 K py 33 -1.076306 1 K pz
17 -0.843315 1 K py 29 -0.778184 1 K py
66 -0.702456 2 Cl py 18 0.566639 1 K pz
30 0.522907 1 K pz 67 0.471658 2 Cl pz
47 0.251411 1 K dxy 75 0.247354 2 Cl py
Vector 38 Occ=0.000000D+00 E=-1.312913D-02
MO Center= -1.4D+00, -4.0D-14, -1.6D-14, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.948428 1 K px 28 -1.648064 1 K px
16 -1.005292 1 K px 57 0.547499 2 Cl s
74 -0.335237 2 Cl px 46 -0.281801 1 K dxx
7 -0.231313 1 K s 71 -0.147407 2 Cl px
22 0.142109 1 K px 83 -0.139490 2 Cl dxx
Vector 39 Occ=0.000000D+00 E= 5.066991D-03
MO Center= 6.5D-01, 4.4D-13, 3.5D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.209778 2 Cl s 65 -2.416691 2 Cl px
28 -2.360522 1 K px 57 -2.166387 2 Cl s
8 -1.734799 1 K s 7 -1.377287 1 K s
46 -0.657812 1 K dxx 15 0.559118 1 K s
88 0.462361 2 Cl dzz 56 0.454346 2 Cl s
Vector 40 Occ=0.000000D+00 E= 1.069796D-01
MO Center= -1.5D+00, -2.4D-14, -5.0D-15, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.316652 1 K s 8 -5.410299 1 K s
49 -2.319709 1 K dyy 51 -2.319182 1 K dzz
46 -2.139678 1 K dxx 64 -1.343226 2 Cl s
5 -1.176896 1 K s 65 1.143257 2 Cl px
28 0.983794 1 K px 6 0.945903 1 K s
Vector 41 Occ=0.000000D+00 E= 2.089027D-01
MO Center= 5.8D-01, 2.1D-16, -3.9D-16, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.015062 2 Cl dxz 84 0.678845 2 Cl dxy
42 0.534709 1 K dxz 48 -0.391096 1 K dxz
36 0.378629 1 K dxz 41 0.357598 1 K dxy
79 0.264107 2 Cl dxz 47 -0.261554 1 K dxy
35 0.253216 1 K dxy 30 0.189773 1 K pz
Vector 42 Occ=0.000000D+00 E= 2.160484D-01
MO Center= 1.3D+00, -1.7D-16, -1.5D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.287267 2 Cl dyz 65 0.464360 2 Cl px
64 -0.458945 2 Cl s 28 0.364519 1 K px
57 0.352882 2 Cl s 81 0.331254 2 Cl dyz
8 0.328743 1 K s 88 0.300727 2 Cl dzz
83 -0.284578 2 Cl dxx 7 -0.282354 1 K s
Vector 43 Occ=0.000000D+00 E= 2.200669D-01
MO Center= 1.4D+00, -9.5D-16, -2.8D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.674870 2 Cl dyy 88 -0.674872 2 Cl dzz
87 0.557796 2 Cl dyz 80 0.173182 2 Cl dyy
82 -0.173182 2 Cl dzz 81 0.143139 2 Cl dyz
43 -0.140969 1 K dyy 45 0.140969 1 K dzz
49 0.128195 1 K dyy 51 -0.128193 1 K dzz
Vector 44 Occ=0.000000D+00 E= 2.328769D-01
MO Center= 2.7D-01, 1.4D-15, 1.4D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.919719 2 Cl dxy 41 0.614612 1 K dxy
85 -0.615082 2 Cl dxz 47 -0.561924 1 K dxy
35 0.429873 1 K dxy 42 -0.411035 1 K dxz
48 0.375799 1 K dxz 36 -0.287487 1 K dxz
78 0.234858 2 Cl dxy 79 -0.157067 2 Cl dxz
Vector 45 Occ=0.000000D+00 E= 2.677145D-01
MO Center= 9.6D-01, -9.6D-16, -1.9D-15, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -1.351877 2 Cl px 65 1.309760 2 Cl px
83 -0.694696 2 Cl dxx 57 0.679084 2 Cl s
64 -0.566878 2 Cl s 8 0.561234 1 K s
7 -0.540178 1 K s 49 0.538560 1 K dyy
71 0.468632 2 Cl px 51 0.415314 1 K dzz
Vector 46 Occ=0.000000D+00 E= 2.865209D-01
MO Center= 1.5D+00, 1.6D-14, 2.6D-14, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.978060 2 Cl pz 67 -1.344002 2 Cl pz
75 1.322776 2 Cl py 66 -0.898768 2 Cl py
73 -0.838256 2 Cl pz 72 -0.560560 2 Cl py
33 0.294208 1 K pz 32 0.196740 1 K py
60 0.177458 2 Cl pz 59 0.118671 2 Cl py
Vector 47 Occ=0.000000D+00 E= 2.888406D-01
MO Center= -1.2D+00, 2.3D-15, -1.2D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.623919 1 K dyy 51 -0.624071 1 K dzz
50 0.514515 1 K dyz 43 -0.481558 1 K dyy
45 0.481569 1 K dzz 44 -0.397073 1 K dyz
37 -0.327376 1 K dyy 39 0.327408 1 K dzz
38 -0.269952 1 K dyz 86 -0.190474 2 Cl dyy
Vector 48 Occ=0.000000D+00 E= 2.894462D-01
MO Center= -1.1D+00, 1.4D-15, 1.6D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.214649 1 K dyz 44 -0.935032 1 K dyz
38 -0.635966 1 K dyz 74 -0.453630 2 Cl px
87 -0.416884 2 Cl dyz 51 0.329005 1 K dzz
65 0.281002 2 Cl px 45 -0.199278 1 K dzz
43 0.186154 1 K dyy 49 -0.171691 1 K dyy
Vector 49 Occ=0.000000D+00 E= 3.072452D-01
MO Center= 1.5D+00, 1.0D-14, -5.9D-15, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.966952 2 Cl py 66 -1.314758 2 Cl py
76 -1.315359 2 Cl pz 67 0.879212 2 Cl pz
72 -0.860334 2 Cl py 73 0.575332 2 Cl pz
32 0.284102 1 K py 33 -0.189990 1 K pz
59 0.179307 2 Cl py 60 -0.119907 2 Cl pz
Vector 50 Occ=0.000000D+00 E= 3.104673D-01
MO Center= 6.8D-01, -9.6D-16, 5.6D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.219653 2 Cl px 28 1.426207 1 K px
46 0.926696 1 K dxx 64 -0.835133 2 Cl s
71 -0.817396 2 Cl px 65 -0.773978 2 Cl px
7 -0.598547 1 K s 25 -0.596241 1 K px
31 -0.549888 1 K px 22 0.509813 1 K px
Vector 51 Occ=0.000000D+00 E= 3.505517D-01
MO Center= -5.5D-01, 2.7D-14, 4.0D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.262089 1 K dxz 47 0.844067 1 K dxy
85 0.750502 2 Cl dxz 42 -0.725151 1 K dxz
84 0.501926 2 Cl dxy 36 -0.488168 1 K dxz
41 -0.484969 1 K dxy 35 -0.326478 1 K dxy
76 -0.237902 2 Cl pz 79 0.204158 2 Cl dxz
Vector 52 Occ=0.000000D+00 E= 3.523914D-01
MO Center= 1.0D+00, -4.5D-14, -5.5D-14, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.620472 2 Cl s 56 -4.125391 2 Cl s
64 -2.596038 2 Cl s 83 -2.391201 2 Cl dxx
86 -2.339391 2 Cl dyy 88 -2.345471 2 Cl dzz
8 0.915966 1 K s 31 0.807048 1 K px
28 -0.601758 1 K px 7 -0.528548 1 K s
Vector 53 Occ=0.000000D+00 E= 3.644306D-01
MO Center= -2.2D-01, 7.1D-15, -5.2D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.196668 1 K dxy 84 0.872987 2 Cl dxy
48 -0.800316 1 K dxz 41 -0.655077 1 K dxy
85 -0.583841 2 Cl dxz 35 -0.441193 1 K dxy
42 0.438108 1 K dxz 36 0.295065 1 K dxz
75 -0.257207 2 Cl py 78 0.230776 2 Cl dxy
Vector 54 Occ=0.000000D+00 E= 4.243885D-01
MO Center= -8.3D-01, 1.2D-15, -6.0D-16, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.271286 1 K s 64 -2.917158 2 Cl s
28 2.244939 1 K px 65 1.686067 2 Cl px
57 1.190282 2 Cl s 46 1.134220 1 K dxx
49 -0.886589 1 K dyy 51 -0.883633 1 K dzz
83 -0.660776 2 Cl dxx 40 -0.627645 1 K dxx
Vector 55 Occ=0.000000D+00 E= 5.163517D-01
MO Center= -1.4D+00, 4.2D-15, 6.2D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.517697 1 K pz 24 -1.101766 1 K pz
26 1.015036 1 K py 30 -0.860267 1 K pz
23 -0.736861 1 K py 29 -0.575345 1 K py
33 0.509588 1 K pz 32 0.340812 1 K py
14 0.181944 1 K pz 18 -0.158093 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.173811D-01
MO Center= -1.4D+00, 9.1D-16, -7.5D-16, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.517423 1 K py 23 -1.101362 1 K py
27 -1.014853 1 K pz 29 -0.859325 1 K py
24 0.736591 1 K pz 30 0.574718 1 K pz
32 0.508334 1 K py 33 -0.339975 1 K pz
13 0.181935 1 K py 17 -0.157786 1 K py
Vector 57 Occ=0.000000D+00 E= 6.534779D-01
MO Center= -4.8D-01, -3.9D-16, -5.3D-16, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.031098 2 Cl s 25 -1.722931 1 K px
74 -1.504487 2 Cl px 56 -1.241275 2 Cl s
22 1.190199 1 K px 86 -0.890596 2 Cl dyy
88 -0.877983 2 Cl dzz 46 -0.862623 1 K dxx
7 0.828457 1 K s 65 0.827577 2 Cl px
Vector 58 Occ=0.000000D+00 E= 8.968611D-01
MO Center= -1.5D+00, -5.0D-15, -1.9D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.046007 1 K s 7 -2.588562 1 K s
5 -2.101426 1 K s 40 -1.653862 1 K dxx
43 -1.624200 1 K dyy 45 -1.624379 1 K dzz
46 1.191289 1 K dxx 8 1.025704 1 K s
49 0.962411 1 K dyy 51 0.962092 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.494745D+00
MO Center= 1.5D+00, 2.9D-15, 1.1D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.873738 2 Cl s 86 -4.403089 2 Cl dyy
88 -4.415749 2 Cl dzz 83 -4.378643 2 Cl dxx
64 -1.933094 2 Cl s 55 -1.508309 2 Cl s
56 -0.920269 2 Cl s 80 -0.774791 2 Cl dyy
82 -0.750034 2 Cl dzz 77 -0.721541 2 Cl dxx
Vector 60 Occ=0.000000D+00 E= 1.769425D+00
MO Center= -1.4D+00, 4.3D-17, 1.2D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.110437 1 K dyy 45 1.110398 1 K dzz
37 1.036531 1 K dyy 39 -1.036695 1 K dzz
44 -0.618505 1 K dyz 38 0.577397 1 K dyz
49 0.339743 1 K dyy 51 -0.339783 1 K dzz
50 0.189248 1 K dyz 82 0.037882 2 Cl dzz
Vector 61 Occ=0.000000D+00 E= 1.769433D+00
MO Center= -1.4D+00, 1.3D-16, -1.1D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.220839 1 K dyz 38 2.073222 1 K dyz
50 0.679543 1 K dyz 43 0.309421 1 K dyy
45 -0.309086 1 K dzz 37 -0.288015 1 K dyy
39 0.289380 1 K dzz 49 -0.094464 1 K dyy
51 0.094792 1 K dzz 81 -0.074890 2 Cl dyz
Vector 62 Occ=0.000000D+00 E= 1.785318D+00
MO Center= -1.4D+00, -2.8D-17, -1.1D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.926455 1 K dxz 36 1.776878 1 K dxz
41 -1.288407 1 K dxy 35 1.188370 1 K dxy
48 0.654413 1 K dxz 47 0.437669 1 K dxy
79 0.162542 2 Cl dxz 70 -0.114427 2 Cl pz
73 0.114334 2 Cl pz 78 0.108707 2 Cl dxy
Vector 63 Occ=0.000000D+00 E= 1.786617D+00
MO Center= -1.4D+00, -1.0D-16, 1.1D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.931531 1 K dxy 35 1.780102 1 K dxy
42 1.291801 1 K dxz 36 -1.190526 1 K dxz
47 0.658146 1 K dxy 48 -0.440166 1 K dxz
78 0.145359 2 Cl dxy 79 -0.097216 2 Cl dxz
69 -0.094636 2 Cl py 72 0.092152 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.847500D+00
MO Center= -1.3D+00, 1.3D-16, -9.4D-17, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.542241 1 K dxx 57 -1.298603 2 Cl s
34 -1.233460 1 K dxx 64 1.171826 2 Cl s
7 -1.154500 1 K s 28 -0.790995 1 K px
46 -0.675486 1 K dxx 37 0.623552 1 K dyy
39 0.623244 1 K dzz 43 -0.589568 1 K dyy
Vector 65 Occ=0.000000D+00 E= 2.004391D+00
MO Center= 1.5D+00, -1.8D-15, -3.2D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.771922 2 Cl pz 70 1.630240 2 Cl pz
72 -1.185000 2 Cl py 76 1.095779 2 Cl pz
69 1.090248 2 Cl py 75 0.732820 2 Cl py
60 -0.638025 2 Cl pz 67 -0.543690 2 Cl pz
59 -0.426689 2 Cl py 66 -0.363601 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.047938D+00
MO Center= 1.5D+00, 4.7D-16, 1.7D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.767532 2 Cl py 69 1.631821 2 Cl py
73 1.182064 2 Cl pz 70 -1.091306 2 Cl pz
75 1.084441 2 Cl py 76 -0.725236 2 Cl pz
59 -0.638947 2 Cl py 66 -0.536261 2 Cl py
60 0.427305 2 Cl pz 67 0.358632 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.062306D+00
MO Center= 1.4D+00, -9.1D-16, 7.9D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.092245 2 Cl px 68 -1.891643 2 Cl px
74 -1.360050 2 Cl px 57 1.201916 2 Cl s
65 0.945227 2 Cl px 58 0.735714 2 Cl px
64 -0.644498 2 Cl s 7 0.559066 1 K s
83 -0.531327 2 Cl dxx 6 -0.366368 1 K s
Vector 68 Occ=0.000000D+00 E= 2.097653D+00
MO Center= 1.6D+00, 1.7D-16, -6.4D-17, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.729573 2 Cl dyz 87 -1.109871 2 Cl dyz
82 0.442491 2 Cl dzz 71 0.372086 2 Cl px
68 -0.325810 2 Cl px 74 -0.280445 2 Cl px
80 -0.272288 2 Cl dyy 86 0.231678 2 Cl dyy
88 -0.226998 2 Cl dzz 56 -0.141134 2 Cl s
Vector 69 Occ=0.000000D+00 E= 2.098901D+00
MO Center= 1.5D+00, -1.2D-15, -1.9D-15, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.881324 2 Cl dyy 82 -0.881322 2 Cl dzz
81 0.728447 2 Cl dyz 86 -0.565513 2 Cl dyy
88 0.565513 2 Cl dzz 87 -0.467418 2 Cl dyz
43 -0.054492 1 K dyy 45 0.054492 1 K dzz
44 -0.045040 1 K dyz 37 0.041744 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.128536D+00
MO Center= 1.5D+00, 4.0D-16, 5.7D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.576522 2 Cl dxz 85 -1.062180 2 Cl dxz
78 1.054334 2 Cl dxy 84 -0.710356 2 Cl dxy
48 -0.278048 1 K dxz 42 0.263719 1 K dxz
47 -0.185951 1 K dxy 36 -0.183881 1 K dxz
41 0.176368 1 K dxy 73 -0.153974 2 Cl pz
Vector 71 Occ=0.000000D+00 E= 2.163899D+00
MO Center= 1.5D+00, 1.2D-15, 5.2D-18, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.578699 2 Cl dxy 79 -1.055789 2 Cl dxz
84 -1.058150 2 Cl dxy 85 0.707661 2 Cl dxz
47 -0.268942 1 K dxy 41 0.243127 1 K dxy
48 0.179861 1 K dxz 35 -0.165952 1 K dxy
42 -0.162596 1 K dxz 72 -0.158476 2 Cl py
Vector 72 Occ=0.000000D+00 E= 2.243842D+00
MO Center= 1.6D+00, -8.4D-16, 1.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.235931 2 Cl s 77 -1.058029 2 Cl dxx
86 -0.785669 2 Cl dyy 74 -0.751456 2 Cl px
88 -0.721673 2 Cl dzz 71 0.675907 2 Cl px
80 0.558311 2 Cl dyy 68 -0.532048 2 Cl px
82 0.457691 2 Cl dzz 83 0.420363 2 Cl dxx
Vector 73 Occ=0.000000D+00 E= 3.551841D+00
MO Center= -1.4D+00, 6.6D-16, 4.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.099854 1 K pz 21 -1.823442 1 K pz
23 1.404295 1 K py 20 -1.219443 1 K py
27 -0.992588 1 K pz 26 -0.663802 1 K py
14 0.526296 1 K pz 13 0.351965 1 K py
30 0.300216 1 K pz 29 0.200772 1 K py
Vector 74 Occ=0.000000D+00 E= 3.552331D+00
MO Center= -1.4D+00, 8.2D-18, -1.8D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.099970 1 K py 20 -1.823424 1 K py
24 -1.404373 1 K pz 21 1.219430 1 K pz
26 -0.992723 1 K py 27 0.663892 1 K pz
13 0.526268 1 K py 14 -0.351946 1 K pz
29 0.300205 1 K py 30 -0.200764 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.634647D+00
MO Center= -1.4D+00, 1.3D-16, -1.1D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.622255 1 K px 19 -2.208395 1 K px
25 -1.332804 1 K px 57 0.916118 2 Cl s
12 0.628715 1 K px 7 0.387641 1 K s
74 -0.368779 2 Cl px 86 -0.361955 2 Cl dyy
88 -0.361457 2 Cl dzz 28 0.311778 1 K px
Vector 76 Occ=0.000000D+00 E= 4.228394D+00
MO Center= 1.5D+00, 3.1D-18, 7.9D-17, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.844206 2 Cl s 56 7.333773 2 Cl s
86 -3.801257 2 Cl dyy 88 -3.803980 2 Cl dzz
83 -3.771199 2 Cl dxx 6 3.751960 1 K s
55 -3.639346 2 Cl s 77 -3.171316 2 Cl dxx
80 -3.150045 2 Cl dyy 82 -3.147146 2 Cl dzz
Vector 77 Occ=0.000000D+00 E= 4.359588D+00
MO Center= -1.4D+00, -1.1D-15, 2.2D-16, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.123155 1 K s 5 -23.174595 1 K s
40 -9.618390 1 K dxx 43 -9.594762 1 K dyy
45 -9.594699 1 K dzz 4 1.787985 1 K s
34 0.866343 1 K dxx 37 0.853518 1 K dyy
39 0.853467 1 K dzz 57 -0.800050 2 Cl s
Vector 78 Occ=0.000000D+00 E= 1.404300D+01
MO Center= 1.6D+00, 1.1D-16, 4.9D-17, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.047536 2 Cl s 57 3.823236 2 Cl s
54 -3.139691 2 Cl s 77 -2.545258 2 Cl dxx
80 -2.540572 2 Cl dyy 82 -2.540050 2 Cl dzz
86 -1.728878 2 Cl dyy 88 -1.729098 2 Cl dzz
83 -1.718209 2 Cl dxx 55 1.421675 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646843D+01
MO Center= -1.4D+00, 9.5D-17, -2.2D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 20.864547 1 K s 5 -18.532244 1 K s
4 5.953427 1 K s 40 -5.455318 1 K dxx
43 -5.447780 1 K dyy 45 -5.447778 1 K dzz
3 -3.114421 1 K s 34 1.857413 1 K dxx
37 1.854574 1 K dyy 39 1.854573 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.006637D+01
MO Center= -1.5D+00, 8.1D-15, 1.1D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.408442 1 K s 5 -48.871545 1 K s
40 -46.715860 1 K dxx 43 -46.768079 1 K dyy
45 -46.768084 1 K dzz 34 -26.235077 1 K dxx
37 -26.212551 1 K dyy 39 -26.212548 1 K dzz
3 -5.395663 1 K s 7 4.928115 1 K s
Vector 81 Occ=0.000000D+00 E= 2.553609D+01
MO Center= 1.6D+00, -2.9D-16, -4.6D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.858740 2 Cl pz 60 2.830228 2 Cl pz
70 -2.007192 2 Cl pz 62 1.911839 2 Cl py
59 1.892771 2 Cl py 69 -1.342349 2 Cl py
73 1.042888 2 Cl pz 72 0.697452 2 Cl py
76 -0.509279 2 Cl pz 75 -0.340591 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.557545D+01
MO Center= 1.6D+00, -3.5D-16, 2.5D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.858784 2 Cl py 59 2.830416 2 Cl py
69 -2.007236 2 Cl py 63 -1.911868 2 Cl pz
60 -1.892897 2 Cl pz 70 1.342379 2 Cl pz
72 1.042443 2 Cl py 73 -0.697154 2 Cl pz
75 -0.508787 2 Cl py 76 0.340261 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569499D+01
MO Center= 1.6D+00, 2.0D-17, -2.7D-18, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.713256 1 K s 61 3.446486 2 Cl px
58 3.416104 2 Cl px 5 -2.956327 1 K s
40 -2.700665 1 K dxx 43 -2.657074 1 K dyy
45 -2.657074 1 K dzz 68 -2.441725 2 Cl px
37 -1.409069 1 K dyy 39 -1.409069 1 K dzz
Vector 84 Occ=0.000000D+00 E= 9.367589D+01
MO Center= -1.4D+00, 2.9D-17, 3.3D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929586 1 K pz 14 -0.640644 1 K pz
10 0.621674 1 K py 21 0.526895 1 K pz
13 -0.428440 1 K py 24 -0.384887 1 K pz
20 0.352369 1 K py 23 -0.257399 1 K py
27 0.159635 1 K pz 26 0.106758 1 K py
Vector 85 Occ=0.000000D+00 E= 9.367593D+01
MO Center= -1.4D+00, 1.0D-16, -6.5D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929586 1 K py 13 -0.640644 1 K py
11 -0.621674 1 K pz 20 0.526897 1 K py
14 0.428440 1 K pz 23 -0.384889 1 K py
21 -0.352370 1 K pz 24 0.257400 1 K pz
26 0.159636 1 K py 27 -0.106759 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.372247D+01
MO Center= -1.4D+00, 9.5D-18, -2.2D-18, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118493 1 K px 12 -0.772204 1 K px
19 0.641504 1 K px 22 -0.480176 1 K px
25 0.211103 1 K px 57 -0.104316 2 Cl s
6 0.090903 1 K s 7 -0.063301 1 K s
28 -0.059653 1 K px 74 0.054382 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208200D+02
MO Center= 1.6D+00, 9.5D-18, -1.5D-18, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978330 2 Cl s 54 -1.762724 2 Cl s
52 -1.555136 2 Cl s 56 1.131777 2 Cl s
57 0.858189 2 Cl s 55 0.797055 2 Cl s
77 -0.603125 2 Cl dxx 80 -0.602364 2 Cl dyy
82 -0.602361 2 Cl dzz 86 -0.384410 2 Cl dyy
Vector 88 Occ=0.000000D+00 E= 2.937605D+02
MO Center= -1.4D+00, 1.6D-17, -1.6D-19, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.244206 1 K s 40 -4.671138 1 K dxx
43 -4.679641 1 K dyy 45 -4.679641 1 K dzz
34 -3.817486 1 K dxx 37 -3.814053 1 K dyy
39 -3.814053 1 K dzz 4 -1.917402 1 K s
2 -1.846765 1 K s 5 -1.735850 1 K s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.299994D+02
MO Center= -1.4D+00, 7.3D-18, -1.2D-19, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685103 1 K s 1 0.385978 1 K s
6 -0.121445 1 K s 5 0.054455 1 K s
3 0.035879 1 K s 40 0.030413 1 K dxx
43 0.030424 1 K dyy 45 0.030424 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017786D+02
MO Center= 1.6D+00, -1.4D-17, 4.7D-18, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653937 2 Cl s 52 0.411649 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.341715D+01
MO Center= -1.4D+00, 1.9D-16, 2.4D-16, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560609 1 K s 3 0.528593 1 K s
2 -0.336802 1 K s 6 -0.223721 1 K s
5 0.172602 1 K s 1 -0.119985 1 K s
40 0.054816 1 K dxx 43 0.054872 1 K dyy
45 0.054871 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076275D+01
MO Center= -1.4D+00, -1.6D-15, -2.4D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761517 1 K pz 13 0.509278 1 K py
11 0.081881 1 K pz 21 0.064957 1 K pz
10 0.054759 1 K py 20 0.043441 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076271D+01
MO Center= -1.4D+00, -2.4D-16, 1.8D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761519 1 K py 14 -0.509280 1 K pz
10 0.081881 1 K py 20 0.064953 1 K py
11 -0.054760 1 K pz 21 -0.043438 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076247D+01
MO Center= -1.4D+00, 1.6D-15, 2.0D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916125 1 K px 9 0.098507 1 K px
19 0.078156 1 K px
Vector 7 Occ=1.000000D+00 E=-9.689182D+00
MO Center= 1.6D+00, 2.6D-16, -8.5D-17, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.613081 2 Cl s 54 0.500637 2 Cl s
53 -0.327302 2 Cl s 52 -0.121783 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.448943D+00
MO Center= 1.6D+00, 1.6D-16, 2.3D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025358 2 Cl pz 59 0.685730 2 Cl py
63 0.277315 2 Cl pz 62 0.185460 2 Cl py
70 0.044453 2 Cl pz 69 0.029729 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.444384D+00
MO Center= 1.6D+00, 1.4D-15, -1.3D-15, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234215 2 Cl px 61 0.333653 2 Cl px
68 0.051754 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.443543D+00
MO Center= 1.6D+00, -1.8D-15, 1.3D-15, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025979 2 Cl py 60 -0.686145 2 Cl pz
62 0.277351 2 Cl py 63 -0.185485 2 Cl pz
69 0.042944 2 Cl py 70 -0.028720 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.590617D+00
MO Center= -1.4D+00, 4.3D-16, 1.6D-15, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.891130 1 K s 5 0.510589 1 K s
4 -0.430364 1 K s 3 -0.276534 1 K s
2 0.122948 1 K s 40 -0.066302 1 K dxx
43 -0.065766 1 K dyy 45 -0.065682 1 K dzz
1 0.041514 1 K s 34 -0.027445 1 K dxx
Vector 12 Occ=1.000000D+00 E=-9.829705D-01
MO Center= 9.8D-01, 5.0D-16, -4.9D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.645024 2 Cl s 55 -0.366920 2 Cl s
57 0.315965 2 Cl s 22 0.219686 1 K px
54 -0.206476 2 Cl s 25 0.148571 1 K px
12 -0.130702 1 K px 19 0.107496 1 K px
53 0.100478 2 Cl s 83 0.064939 2 Cl dxx
Vector 13 Occ=1.000000D+00 E=-9.575265D-01
MO Center= -1.4D+00, -4.2D-16, -6.0D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.451421 1 K pz 23 0.301896 1 K py
27 0.292706 1 K pz 14 -0.264644 1 K pz
21 0.217861 1 K pz 26 0.195752 1 K py
13 -0.176985 1 K py 20 0.145698 1 K py
11 -0.026342 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.571054D-01
MO Center= -1.4D+00, -3.5D-16, 3.7D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.451696 1 K py 24 -0.302079 1 K pz
26 0.292391 1 K py 13 -0.264710 1 K py
20 0.217916 1 K py 27 -0.195542 1 K pz
14 0.177029 1 K pz 21 -0.145735 1 K pz
10 -0.026349 1 K py
Vector 15 Occ=1.000000D+00 E=-9.513935D-01
MO Center= -8.5D-01, 1.4D-16, -4.4D-18, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.495801 1 K px 56 -0.325275 2 Cl s
25 0.317531 1 K px 12 -0.289759 1 K px
19 0.238699 1 K px 55 0.180970 2 Cl s
57 -0.144598 2 Cl s 54 0.101549 2 Cl s
53 -0.049376 2 Cl s 86 -0.029786 2 Cl dyy
Vector 16 Occ=1.000000D+00 E=-5.274815D-01
MO Center= 1.5D+00, -7.9D-16, 5.1D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.570039 2 Cl px 74 0.364087 2 Cl px
58 -0.351395 2 Cl px 68 0.266296 2 Cl px
65 -0.093216 2 Cl px 61 -0.085935 2 Cl px
56 0.078036 2 Cl s 57 -0.077950 2 Cl s
7 -0.075677 1 K s 22 0.073249 1 K px
Vector 17 Occ=1.000000D+00 E=-5.174379D-01
MO Center= 1.5D+00, 3.8D-16, -3.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.479192 2 Cl py 73 -0.320470 2 Cl pz
75 0.303535 2 Cl py 59 -0.295593 2 Cl py
69 0.225472 2 Cl py 76 -0.202995 2 Cl pz
60 0.197684 2 Cl pz 70 -0.150789 2 Cl pz
62 -0.072359 2 Cl py 63 0.048392 2 Cl pz
Vector 18 Occ=0.000000D+00 E=-4.265272D-01
MO Center= 1.5D+00, 5.3D-16, 1.2D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.460397 2 Cl pz 76 0.329909 2 Cl pz
72 0.307901 2 Cl py 60 -0.284690 2 Cl pz
75 0.220634 2 Cl py 70 0.212565 2 Cl pz
59 -0.190392 2 Cl py 69 0.142157 2 Cl py
63 -0.069165 2 Cl pz 62 -0.046255 2 Cl py
Vector 19 Occ=0.000000D+00 E=-2.053341D-01
MO Center= -1.6D+00, -9.1D-14, -1.8D-14, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.632316 1 K s 6 -0.435061 1 K s
51 0.165869 1 K dzz 57 -0.166312 2 Cl s
49 0.161328 1 K dyy 8 0.135037 1 K s
4 0.120693 1 K s 5 -0.110623 1 K s
46 0.093918 1 K dxx 74 0.090181 2 Cl px
Vector 20 Occ=0.000000D+00 E=-1.319455D-01
MO Center= -1.4D+00, 7.1D-14, 1.2D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.665790 1 K pz 29 0.445983 1 K py
33 0.217538 1 K pz 24 -0.154451 1 K pz
32 0.145742 1 K py 23 -0.103462 1 K py
73 -0.086418 2 Cl pz 76 -0.068971 2 Cl pz
14 0.061707 1 K pz 72 -0.057883 2 Cl py
Vector 21 Occ=0.000000D+00 E=-1.315381D-01
MO Center= -1.4D+00, -2.4D-13, 1.6D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.652563 1 K py 30 -0.437155 1 K pz
32 0.230627 1 K py 33 -0.154475 1 K pz
23 -0.153441 1 K py 24 0.102789 1 K pz
72 -0.080815 2 Cl py 13 0.061239 1 K py
75 -0.057673 2 Cl py 73 0.054143 2 Cl pz
Vector 22 Occ=0.000000D+00 E=-1.308244D-01
MO Center= -1.3D+00, 1.2D-13, -2.6D-13, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.602056 1 K px 31 0.413605 1 K px
46 -0.297825 1 K dxx 57 -0.273391 2 Cl s
8 0.212966 1 K s 64 0.137357 2 Cl s
22 -0.133749 1 K px 56 -0.127312 2 Cl s
40 -0.094155 1 K dxx 55 0.069544 2 Cl s
Vector 23 Occ=0.000000D+00 E=-1.005838D-01
MO Center= -1.2D+00, 4.5D-15, 5.9D-15, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.998610 1 K dxz 47 0.667320 1 K dxy
36 0.358936 1 K dxz 42 0.347876 1 K dxz
67 0.286828 2 Cl pz 35 0.239857 1 K dxy
41 0.232465 1 K dxy 66 0.191646 2 Cl py
76 -0.180082 2 Cl pz 33 -0.129650 1 K pz
Vector 24 Occ=0.000000D+00 E=-1.003750D-01
MO Center= -1.2D+00, -3.2D-16, -7.8D-16, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.989900 1 K dxy 48 -0.661479 1 K dxz
35 0.357496 1 K dxy 41 0.347068 1 K dxy
66 0.300812 2 Cl py 36 -0.238891 1 K dxz
42 -0.231923 1 K dxz 67 -0.201039 2 Cl pz
75 -0.171786 2 Cl py 32 -0.128803 1 K py
Vector 25 Occ=0.000000D+00 E=-9.568102D-02
MO Center= -1.4D+00, 1.8D-14, 1.6D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.167424 1 K dyz 38 0.423333 1 K dyz
44 0.412560 1 K dyz 51 0.263054 1 K dzz
49 -0.240192 1 K dyy 7 0.104419 1 K s
39 0.096722 1 K dzz 45 0.093363 1 K dzz
64 -0.091834 2 Cl s 37 -0.085766 1 K dyy
Vector 26 Occ=0.000000D+00 E=-9.566048D-02
MO Center= -1.4D+00, 1.2D-15, 2.4D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.585834 1 K dyy 51 -0.585493 1 K dzz
50 0.504788 1 K dyz 37 0.212474 1 K dyy
39 -0.212309 1 K dzz 43 0.207058 1 K dyy
45 -0.206922 1 K dzz 38 0.183062 1 K dyz
44 0.178408 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.144105D-02
MO Center= 4.7D-01, -3.1D-14, -1.7D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.182990 1 K s 64 -1.125154 2 Cl s
57 0.851062 2 Cl s 28 0.516771 1 K px
8 -0.485863 1 K s 46 -0.475471 1 K dxx
15 -0.267594 1 K s 40 -0.195151 1 K dxx
49 0.173963 1 K dyy 34 -0.173088 1 K dxx
Vector 28 Occ=0.000000D+00 E=-7.209791D-02
MO Center= -3.2D+00, -2.3D-13, -1.8D-14, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.238531 1 K s 8 -1.086097 1 K s
15 -0.605069 1 K s 57 -0.401287 2 Cl s
64 0.337572 2 Cl s 46 0.308195 1 K dxx
6 -0.207930 1 K s 31 0.171062 1 K px
16 0.167223 1 K px 40 0.116440 1 K dxx
Vector 29 Occ=0.000000D+00 E=-5.803668D-02
MO Center= -1.0D+00, 8.2D-14, 1.2D-13, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.685510 1 K pz 18 -0.616780 1 K pz
29 0.420534 1 K py 17 -0.378750 1 K py
33 -0.374515 1 K pz 67 -0.259320 2 Cl pz
32 -0.229504 1 K py 66 -0.160347 2 Cl py
24 -0.087950 1 K pz 76 0.074683 2 Cl pz
Vector 30 Occ=0.000000D+00 E=-5.798608D-02
MO Center= -1.0D+00, 2.7D-13, -1.7D-13, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.692125 1 K py 17 -0.614655 1 K py
30 -0.425264 1 K pz 32 -0.383261 1 K py
18 0.377290 1 K pz 66 -0.239189 2 Cl py
33 0.235733 1 K pz 67 0.145707 2 Cl pz
23 -0.089214 1 K py 47 0.067917 1 K dxy
Vector 31 Occ=0.000000D+00 E=-5.028748D-02
MO Center= 1.1D+00, 5.8D-14, 5.5D-14, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.942442 1 K px 7 0.805129 1 K s
64 -0.779053 2 Cl s 57 0.728535 2 Cl s
8 -0.700322 1 K s 15 0.495038 1 K s
65 0.301456 2 Cl px 46 -0.211184 1 K dxx
28 -0.175286 1 K px 74 -0.134012 2 Cl px
Vector 32 Occ=0.000000D+00 E=-3.411316D-02
MO Center= -2.9D+00, -1.8D-12, -6.7D-14, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.835900 1 K s 7 -3.438934 1 K s
15 -1.568942 1 K s 28 -0.661393 1 K px
65 -0.632903 2 Cl px 64 0.298978 2 Cl s
16 0.244897 1 K px 6 0.208178 1 K s
31 0.190845 1 K px 5 0.135334 1 K s
Vector 33 Occ=0.000000D+00 E=-3.073735D-02
MO Center= 8.6D-01, 3.7D-13, 6.9D-13, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.167666 2 Cl pz 30 -0.664232 1 K pz
18 -0.627870 1 K pz 66 0.618036 2 Cl py
33 0.491098 1 K pz 76 -0.396355 2 Cl pz
48 -0.381616 1 K dxz 29 -0.354984 1 K py
17 -0.338021 1 K py 32 0.267516 1 K py
Vector 34 Occ=0.000000D+00 E=-3.071005D-02
MO Center= 9.2D-01, 9.0D-13, -4.7D-13, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.181570 2 Cl py 29 -0.649677 1 K py
67 -0.629691 2 Cl pz 17 -0.597694 1 K py
32 0.446702 1 K py 47 -0.400552 1 K dxy
75 -0.388321 2 Cl py 30 0.342849 1 K pz
18 0.312895 1 K pz 33 -0.230553 1 K pz
Vector 35 Occ=0.000000D+00 E=-2.338170D-02
MO Center= 7.9D-01, 8.4D-14, -3.2D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.507158 2 Cl px 31 -1.153103 1 K px
7 0.767043 1 K s 64 0.700192 2 Cl s
28 0.572838 1 K px 74 -0.562155 2 Cl px
57 -0.419020 2 Cl s 46 -0.356084 1 K dxx
15 -0.344444 1 K s 8 -0.340279 1 K s
Vector 36 Occ=0.000000D+00 E=-1.747931D-02
MO Center= -1.4D+00, 1.5D-13, -9.8D-14, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.599269 1 K py 33 -1.071374 1 K pz
17 -0.840721 1 K py 29 -0.772801 1 K py
66 -0.717486 2 Cl py 18 0.563192 1 K pz
30 0.517742 1 K pz 67 0.480588 2 Cl pz
75 0.256884 2 Cl py 47 0.253429 1 K dxy
Vector 37 Occ=0.000000D+00 E=-1.652711D-02
MO Center= -1.4D+00, 1.8D-14, 2.9D-14, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.589698 1 K pz 32 1.064884 1 K py
18 -0.816429 1 K pz 30 -0.755400 1 K pz
67 -0.756705 2 Cl pz 17 -0.546913 1 K py
29 -0.505982 1 K py 66 -0.506966 2 Cl py
76 0.276973 2 Cl pz 48 0.259006 1 K dxz
Vector 38 Occ=0.000000D+00 E=-1.198688D-02
MO Center= -1.2D+00, -3.5D-14, -6.9D-14, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.967190 1 K px 28 -1.600135 1 K px
16 -0.993599 1 K px 57 0.669460 2 Cl s
74 -0.351053 2 Cl px 46 -0.274313 1 K dxx
7 -0.265278 1 K s 64 -0.201972 2 Cl s
8 0.187284 1 K s 65 0.166473 2 Cl px
Vector 39 Occ=0.000000D+00 E= 8.291364D-03
MO Center= 5.5D-01, 2.9D-13, 2.3D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.301051 2 Cl s 28 -2.458307 1 K px
65 -2.459708 2 Cl px 57 -2.235387 2 Cl s
7 -1.599996 1 K s 8 -1.590997 1 K s
46 -0.658502 1 K dxx 15 0.512890 1 K s
56 0.490642 2 Cl s 86 0.460065 2 Cl dyy
Vector 40 Occ=0.000000D+00 E= 1.073158D-01
MO Center= -1.5D+00, -1.5D-14, -2.0D-15, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.302389 1 K s 8 -5.436074 1 K s
49 -2.324286 1 K dyy 51 -2.323921 1 K dzz
46 -2.157773 1 K dxx 64 -1.272085 2 Cl s
5 -1.179321 1 K s 65 1.101226 2 Cl px
6 0.951005 1 K s 28 0.934332 1 K px
Vector 41 Occ=0.000000D+00 E= 2.366393D-01
MO Center= 2.0D-01, 2.0D-15, -8.6D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.896750 2 Cl dxy 41 0.631330 1 K dxy
85 -0.599717 2 Cl dxz 47 -0.595316 1 K dxy
35 0.440690 1 K dxy 42 -0.422212 1 K dxz
48 0.398127 1 K dxz 36 -0.294719 1 K dxz
78 0.228115 2 Cl dxy 79 -0.152556 2 Cl dxz
Vector 42 Occ=0.000000D+00 E= 2.386829D-01
MO Center= 1.5D-01, -1.9D-16, 5.7D-16, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.880791 2 Cl dxz 42 0.643306 1 K dxz
48 -0.619111 1 K dxz 84 0.589044 2 Cl dxy
36 0.447912 1 K dxz 41 0.430222 1 K dxy
47 -0.414041 1 K dxy 35 0.299549 1 K dxy
79 0.221752 2 Cl dxz 78 0.148300 2 Cl dxy
Vector 43 Occ=0.000000D+00 E= 2.608395D-01
MO Center= 5.0D-01, 5.2D-17, -5.7D-16, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.558937 2 Cl dyy 88 -0.558927 2 Cl dzz
87 0.461858 2 Cl dyz 49 0.352685 1 K dyy
51 -0.352672 1 K dzz 43 -0.308381 1 K dyy
45 0.308384 1 K dzz 50 0.291406 1 K dyz
44 -0.254806 1 K dyz 37 -0.206152 1 K dyy
Vector 44 Occ=0.000000D+00 E= 2.629878D-01
MO Center= 4.0D-01, 5.0D-16, 2.6D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.052452 2 Cl dyz 50 0.736851 1 K dyz
44 -0.637730 1 K dyz 38 -0.426786 1 K dyz
65 -0.285863 2 Cl px 86 -0.267233 2 Cl dyy
74 0.263446 2 Cl px 49 -0.260452 1 K dyy
81 0.259628 2 Cl dyz 88 0.167572 2 Cl dzz
Vector 45 Occ=0.000000D+00 E= 2.761641D-01
MO Center= 1.0D+00, 6.3D-16, -3.6D-17, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.539710 2 Cl px 65 -1.339712 2 Cl px
57 -0.807043 2 Cl s 83 0.706551 2 Cl dxx
7 0.567625 1 K s 51 -0.551412 1 K dzz
8 -0.543663 1 K s 71 -0.530769 2 Cl px
64 0.466335 2 Cl s 49 -0.439727 1 K dyy
Vector 46 Occ=0.000000D+00 E= 2.970725D-01
MO Center= -3.6D-01, -1.6D-16, -3.8D-15, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.530027 1 K dyy 51 -0.530006 1 K dzz
50 0.437853 1 K dyz 86 -0.428603 2 Cl dyy
88 0.428596 2 Cl dzz 43 -0.395683 1 K dyy
45 0.395685 1 K dzz 87 -0.354027 2 Cl dyz
44 -0.326879 1 K dyz 37 -0.270632 1 K dyy
Vector 47 Occ=0.000000D+00 E= 2.990020D-01
MO Center= -1.4D-01, -2.7D-16, -4.6D-16, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.000834 1 K dyz 87 -0.921689 2 Cl dyz
44 -0.741544 1 K dyz 38 -0.507922 1 K dyz
74 0.348245 2 Cl px 49 -0.253595 1 K dyy
57 -0.250694 2 Cl s 81 -0.235600 2 Cl dyz
86 0.225623 2 Cl dyy 65 -0.193231 2 Cl px
Vector 48 Occ=0.000000D+00 E= 3.113264D-01
MO Center= 1.5D+00, -1.8D-15, 6.0D-15, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.963433 2 Cl py 76 -1.314800 2 Cl pz
66 -1.307848 2 Cl py 67 0.875780 2 Cl pz
72 -0.867021 2 Cl py 73 0.580617 2 Cl pz
32 0.281783 1 K py 33 -0.188690 1 K pz
59 0.180234 2 Cl py 60 -0.120699 2 Cl pz
Vector 49 Occ=0.000000D+00 E= 3.132727D-01
MO Center= 1.5D+00, 5.4D-16, 3.5D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.956608 2 Cl pz 75 1.310252 2 Cl py
67 -1.298147 2 Cl pz 73 -0.885132 2 Cl pz
66 -0.869322 2 Cl py 72 -0.592712 2 Cl py
33 0.281176 1 K pz 32 0.188295 1 K py
60 0.186045 2 Cl pz 59 0.124580 2 Cl py
Vector 50 Occ=0.000000D+00 E= 3.146184D-01
MO Center= 5.6D-01, -2.3D-14, 3.2D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.108202 2 Cl px 28 1.428212 1 K px
46 0.887251 1 K dxx 64 -0.833692 2 Cl s
71 -0.789482 2 Cl px 65 -0.691432 2 Cl px
25 -0.634888 1 K px 7 -0.620435 1 K s
31 -0.558790 1 K px 22 0.537076 1 K px
Vector 51 Occ=0.000000D+00 E= 3.599485D-01
MO Center= 1.0D+00, 1.8D-14, -7.9D-15, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.625834 2 Cl s 56 -4.111295 2 Cl s
64 -2.518508 2 Cl s 83 -2.402468 2 Cl dxx
86 -2.356101 2 Cl dyy 88 -2.365592 2 Cl dzz
8 0.910913 1 K s 31 0.803261 1 K px
28 -0.639797 1 K px 7 -0.587528 1 K s
Vector 52 Occ=0.000000D+00 E= 3.673089D-01
MO Center= -1.5D-01, 9.6D-15, -6.4D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.179523 1 K dxy 84 0.897638 2 Cl dxy
48 -0.788901 1 K dxz 41 -0.639251 1 K dxy
85 -0.600369 2 Cl dxz 35 -0.430504 1 K dxy
42 0.427550 1 K dxz 36 0.287934 1 K dxz
75 -0.257978 2 Cl py 78 0.236239 2 Cl dxy
Vector 53 Occ=0.000000D+00 E= 3.680896D-01
MO Center= -9.7D-02, 4.0D-15, 5.8D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.164604 1 K dxz 85 0.916578 2 Cl dxz
47 0.778925 1 K dxy 42 -0.628943 1 K dxz
84 0.613036 2 Cl dxy 36 -0.423295 1 K dxz
41 -0.420658 1 K dxy 35 -0.283114 1 K dxy
76 -0.249342 2 Cl pz 79 0.239247 2 Cl dxz
Vector 54 Occ=0.000000D+00 E= 4.269524D-01
MO Center= -7.6D-01, 1.9D-16, 4.4D-16, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.251971 1 K s 64 -2.970424 2 Cl s
28 2.249425 1 K px 65 1.722595 2 Cl px
57 1.415460 2 Cl s 46 1.115730 1 K dxx
49 -0.867522 1 K dyy 51 -0.867836 1 K dzz
83 -0.733761 2 Cl dxx 40 -0.613296 1 K dxx
Vector 55 Occ=0.000000D+00 E= 5.163822D-01
MO Center= -1.4D+00, -1.7D-15, -2.0D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.517373 1 K pz 24 -1.101620 1 K pz
26 1.014923 1 K py 30 -0.859467 1 K pz
23 -0.736839 1 K py 29 -0.574871 1 K py
33 0.508721 1 K pz 32 0.340267 1 K py
14 0.181928 1 K pz 18 -0.157964 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.173300D-01
MO Center= -1.4D+00, 2.9D-15, -2.1D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.517313 1 K py 23 -1.101316 1 K py
27 -1.014883 1 K pz 29 -0.859027 1 K py
24 0.736636 1 K pz 30 0.574576 1 K pz
32 0.507906 1 K py 33 -0.339723 1 K pz
13 0.181929 1 K py 17 -0.157717 1 K py
Vector 57 Occ=0.000000D+00 E= 6.591743D-01
MO Center= -4.4D-01, 3.9D-16, -4.6D-16, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.159871 2 Cl s 25 -1.706003 1 K px
74 -1.511786 2 Cl px 56 -1.288834 2 Cl s
22 1.176666 1 K px 86 -0.927402 2 Cl dyy
88 -0.931210 2 Cl dzz 46 -0.879392 1 K dxx
7 0.807944 1 K s 65 0.810731 2 Cl px
Vector 58 Occ=0.000000D+00 E= 8.968200D-01
MO Center= -1.5D+00, -5.0D-15, 6.5D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.047321 1 K s 7 -2.585174 1 K s
5 -2.102129 1 K s 40 -1.654363 1 K dxx
43 -1.624681 1 K dyy 45 -1.624837 1 K dzz
46 1.189641 1 K dxx 8 1.025875 1 K s
49 0.961994 1 K dyy 51 0.961582 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.510710D+00
MO Center= 1.5D+00, 5.2D-16, -3.3D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.803719 2 Cl s 83 -4.378313 2 Cl dxx
86 -4.391022 2 Cl dyy 88 -4.391988 2 Cl dzz
64 -1.927073 2 Cl s 55 -1.516445 2 Cl s
56 -0.862363 2 Cl s 80 -0.779650 2 Cl dyy
82 -0.777358 2 Cl dzz 77 -0.711033 2 Cl dxx
Vector 60 Occ=0.000000D+00 E= 1.769465D+00
MO Center= -1.4D+00, 2.2D-16, 1.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.132104 1 K dyy 45 1.132349 1 K dzz
37 1.056722 1 K dyy 39 -1.057146 1 K dzz
44 -0.434779 1 K dyz 38 0.405867 1 K dyz
49 0.346422 1 K dyy 51 -0.346614 1 K dzz
50 0.133063 1 K dyz 80 -0.034506 2 Cl dyy
Vector 61 Occ=0.000000D+00 E= 1.769469D+00
MO Center= -1.4D+00, 7.8D-17, -2.8D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.264469 1 K dyz 38 2.113879 1 K dyz
50 0.693049 1 K dyz 45 -0.217985 1 K dzz
43 0.216804 1 K dyy 39 0.203974 1 K dzz
37 -0.201901 1 K dyy 81 -0.068599 2 Cl dyz
51 0.067002 1 K dzz 49 -0.066068 1 K dyy
Vector 62 Occ=0.000000D+00 E= 1.786006D+00
MO Center= -1.4D+00, -3.8D-17, -2.3D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.931591 1 K dxz 36 1.780531 1 K dxz
41 -1.291861 1 K dxy 35 1.190831 1 K dxy
48 0.657747 1 K dxz 47 0.439906 1 K dxy
79 0.145479 2 Cl dxz 78 0.097297 2 Cl dxy
70 -0.090544 2 Cl pz 73 0.087044 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.786645D+00
MO Center= -1.4D+00, -4.7D-17, -1.5D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.932120 1 K dxy 35 1.780544 1 K dxy
42 1.292214 1 K dxz 36 -1.190840 1 K dxz
47 0.658436 1 K dxy 48 -0.440366 1 K dxz
78 0.143406 2 Cl dxy 79 -0.095911 2 Cl dxz
69 -0.091086 2 Cl py 72 0.088117 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.847659D+00
MO Center= -1.3D+00, 1.9D-16, -7.9D-17, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.543672 1 K dxx 57 -1.291385 2 Cl s
34 -1.233856 1 K dxx 64 1.169817 2 Cl s
7 -1.155791 1 K s 28 -0.789853 1 K px
46 -0.673842 1 K dxx 37 0.624660 1 K dyy
39 0.623139 1 K dzz 43 -0.589950 1 K dyy
Vector 65 Occ=0.000000D+00 E= 2.056433D+00
MO Center= 1.5D+00, 3.1D-15, -1.4D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.760892 2 Cl pz 70 1.632483 2 Cl pz
72 -1.177219 2 Cl py 69 1.091375 2 Cl py
76 1.077234 2 Cl pz 75 0.720170 2 Cl py
60 -0.641020 2 Cl pz 67 -0.532712 2 Cl pz
59 -0.428546 2 Cl py 66 -0.356138 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.057124D+00
MO Center= 1.5D+00, 4.5D-16, 1.2D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.766250 2 Cl py 69 1.631977 2 Cl py
73 1.180803 2 Cl pz 70 -1.091036 2 Cl pz
75 1.081358 2 Cl py 76 -0.722927 2 Cl pz
59 -0.639062 2 Cl py 66 -0.534545 2 Cl py
60 0.427236 2 Cl pz 67 0.357362 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.072240D+00
MO Center= 1.5D+00, -1.8D-15, 6.5D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.123580 2 Cl px 68 -1.920268 2 Cl px
74 -1.383345 2 Cl px 57 1.145313 2 Cl s
65 0.948161 2 Cl px 58 0.746753 2 Cl px
64 -0.626571 2 Cl s 7 0.561193 1 K s
83 -0.490435 2 Cl dxx 6 -0.375404 1 K s
Vector 68 Occ=0.000000D+00 E= 2.132488D+00
MO Center= 1.5D+00, -2.6D-15, -4.6D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.882413 2 Cl dyy 82 -0.882413 2 Cl dzz
81 0.729311 2 Cl dyz 86 -0.561850 2 Cl dyy
88 0.561850 2 Cl dzz 87 -0.464367 2 Cl dyz
43 -0.049999 1 K dyy 45 0.050000 1 K dzz
44 -0.041325 1 K dyz 37 0.037723 1 K dyy
Vector 69 Occ=0.000000D+00 E= 2.134604D+00
MO Center= 1.5D+00, 2.0D-17, 1.1D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.764316 2 Cl dyz 87 -1.123470 2 Cl dyz
82 0.378823 2 Cl dzz 80 -0.350277 2 Cl dyy
88 -0.235026 2 Cl dzz 86 0.229246 2 Cl dyy
44 -0.099474 1 K dyz 38 0.074978 1 K dyz
50 0.071192 1 K dyz 71 0.036258 2 Cl px
Vector 70 Occ=0.000000D+00 E= 2.161398D+00
MO Center= 1.5D+00, -1.1D-16, 4.8D-16, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.579004 2 Cl dxz 78 1.055992 2 Cl dxy
85 -1.055219 2 Cl dxz 84 -0.705700 2 Cl dxy
48 -0.268513 1 K dxz 42 0.243005 1 K dxz
47 -0.179574 1 K dxy 36 -0.166041 1 K dxz
41 0.162515 1 K dxy 73 -0.163289 2 Cl pz
Vector 71 Occ=0.000000D+00 E= 2.167859D+00
MO Center= 1.5D+00, 1.2D-15, -2.4D-17, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.578905 2 Cl dxy 79 -1.055925 2 Cl dxz
84 -1.057352 2 Cl dxy 85 0.707126 2 Cl dxz
47 -0.267897 1 K dxy 41 0.240778 1 K dxy
48 0.179162 1 K dxz 35 -0.163938 1 K dxy
42 -0.161025 1 K dxz 72 -0.160314 2 Cl py
Vector 72 Occ=0.000000D+00 E= 2.255222D+00
MO Center= 1.6D+00, 1.1D-16, 3.4D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.362953 2 Cl s 77 -1.083425 2 Cl dxx
86 -0.810329 2 Cl dyy 88 -0.800131 2 Cl dzz
74 -0.753513 2 Cl px 71 0.673440 2 Cl px
68 -0.529190 2 Cl px 80 0.507116 2 Cl dyy
82 0.491802 2 Cl dzz 46 -0.407967 1 K dxx
Vector 73 Occ=0.000000D+00 E= 3.551825D+00
MO Center= -1.4D+00, 5.7D-15, 8.4D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.099800 1 K pz 21 -1.823408 1 K pz
23 1.404336 1 K py 20 -1.219486 1 K py
27 -0.992551 1 K pz 26 -0.663813 1 K py
14 0.526289 1 K pz 13 0.351979 1 K py
30 0.300212 1 K pz 29 0.200780 1 K py
Vector 74 Occ=0.000000D+00 E= 3.552303D+00
MO Center= -1.4D+00, 9.7D-15, -6.5D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.099929 1 K py 20 -1.823392 1 K py
24 -1.404422 1 K pz 21 1.219475 1 K pz
26 -0.992697 1 K py 27 0.663911 1 K pz
13 0.526259 1 K py 14 -0.351959 1 K pz
29 0.300193 1 K py 30 -0.200768 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.634752D+00
MO Center= -1.4D+00, -1.0D-16, 8.6D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.622233 1 K px 19 -2.208218 1 K px
25 -1.333050 1 K px 57 0.926933 2 Cl s
12 0.628646 1 K px 7 0.387603 1 K s
74 -0.369329 2 Cl px 86 -0.366457 2 Cl dyy
88 -0.366388 2 Cl dzz 28 0.311411 1 K px
Vector 76 Occ=0.000000D+00 E= 4.249369D+00
MO Center= 1.5D+00, -3.2D-16, -1.6D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.794217 2 Cl s 56 7.318650 2 Cl s
6 4.500542 1 K s 86 -3.781842 2 Cl dyy
88 -3.782124 2 Cl dzz 83 -3.755444 2 Cl dxx
55 -3.629170 2 Cl s 77 -3.159237 2 Cl dxx
80 -3.140012 2 Cl dyy 82 -3.138859 2 Cl dzz
Vector 77 Occ=0.000000D+00 E= 4.359860D+00
MO Center= -1.4D+00, -1.7D-14, -1.8D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.037649 1 K s 5 -23.118103 1 K s
40 -9.594961 1 K dxx 43 -9.572144 1 K dyy
45 -9.572082 1 K dzz 4 1.783491 1 K s
57 -0.980298 2 Cl s 56 -0.925314 2 Cl s
34 0.863522 1 K dxx 37 0.850662 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.406018D+01
MO Center= 1.6D+00, 7.0D-17, -4.2D-18, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.049924 2 Cl s 57 3.821940 2 Cl s
54 -3.139251 2 Cl s 77 -2.545490 2 Cl dxx
80 -2.541608 2 Cl dyy 82 -2.542045 2 Cl dzz
86 -1.728572 2 Cl dyy 88 -1.728492 2 Cl dzz
83 -1.718216 2 Cl dxx 55 1.421022 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646842D+01
MO Center= -1.4D+00, -1.1D-16, -2.9D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 20.864264 1 K s 5 -18.532160 1 K s
4 5.953427 1 K s 40 -5.455248 1 K dxx
43 -5.447709 1 K dyy 45 -5.447707 1 K dzz
3 -3.114414 1 K s 34 1.857447 1 K dxx
37 1.854608 1 K dyy 39 1.854606 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.006651D+01
MO Center= -1.5D+00, 1.1D-14, -5.3D-17, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.408863 1 K s 5 -48.871677 1 K s
40 -46.715955 1 K dxx 43 -46.768184 1 K dyy
45 -46.768188 1 K dzz 34 -26.235131 1 K dxx
37 -26.212597 1 K dyy 39 -26.212594 1 K dzz
3 -5.395680 1 K s 7 4.928090 1 K s
Vector 81 Occ=0.000000D+00 E= 2.556806D+01
MO Center= 1.6D+00, -1.5D-16, -2.3D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.858881 2 Cl pz 60 2.830747 2 Cl pz
70 -2.008004 2 Cl pz 62 1.911931 2 Cl py
59 1.893116 2 Cl py 69 -1.342891 2 Cl py
73 1.042671 2 Cl pz 72 0.697306 2 Cl py
76 -0.508878 2 Cl pz 75 -0.340322 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.558132D+01
MO Center= 1.6D+00, -5.4D-16, 3.6D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.858818 2 Cl py 59 2.830538 2 Cl py
69 -2.007467 2 Cl py 63 -1.911889 2 Cl pz
60 -1.892977 2 Cl pz 70 1.342532 2 Cl pz
72 1.042419 2 Cl py 73 -0.697138 2 Cl pz
75 -0.508714 2 Cl py 76 0.340212 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.570081D+01
MO Center= 1.6D+00, 3.2D-17, -4.0D-18, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.704853 1 K s 61 3.446532 2 Cl px
58 3.416255 2 Cl px 5 -2.954045 1 K s
40 -2.698572 1 K dxx 43 -2.654995 1 K dyy
45 -2.654995 1 K dzz 68 -2.442001 2 Cl px
37 -1.407948 1 K dyy 39 -1.407948 1 K dzz
Vector 84 Occ=0.000000D+00 E= 9.367590D+01
MO Center= -1.4D+00, 3.0D-17, 3.5D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929579 1 K pz 14 -0.640639 1 K pz
10 0.621684 1 K py 21 0.526891 1 K pz
13 -0.428446 1 K py 24 -0.384884 1 K pz
20 0.352374 1 K py 23 -0.257402 1 K py
27 0.159633 1 K pz 26 0.106760 1 K py
Vector 85 Occ=0.000000D+00 E= 9.367593D+01
MO Center= -1.4D+00, 9.5D-17, -5.9D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929579 1 K py 13 -0.640640 1 K py
11 -0.621684 1 K pz 20 0.526893 1 K py
14 0.428447 1 K pz 23 -0.384886 1 K py
21 -0.352375 1 K pz 24 0.257404 1 K pz
26 0.159635 1 K py 27 -0.106760 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.372246D+01
MO Center= -1.4D+00, 6.7D-18, -3.8D-19, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118493 1 K px 12 -0.772204 1 K px
19 0.641504 1 K px 22 -0.480176 1 K px
25 0.211104 1 K px 57 -0.104317 2 Cl s
6 0.090932 1 K s 7 -0.063300 1 K s
28 -0.059652 1 K px 74 0.054383 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208263D+02
MO Center= 1.6D+00, 8.5D-18, -3.3D-18, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978339 2 Cl s 54 -1.762736 2 Cl s
52 -1.555130 2 Cl s 56 1.131821 2 Cl s
57 0.858184 2 Cl s 55 0.797065 2 Cl s
77 -0.603142 2 Cl dxx 80 -0.602387 2 Cl dyy
82 -0.602392 2 Cl dzz 86 -0.384411 2 Cl dyy
Vector 88 Occ=0.000000D+00 E= 2.937605D+02
MO Center= -1.4D+00, 1.9D-17, 5.5D-19, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.244216 1 K s 40 -4.671141 1 K dxx
43 -4.679643 1 K dyy 45 -4.679643 1 K dzz
34 -3.817487 1 K dxx 37 -3.814054 1 K dyy
39 -3.814054 1 K dzz 4 -1.917402 1 K s
2 -1.846765 1 K s 5 -1.735853 1 K s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 19 20
overlap 1.000 0.957 1.000 1.000 0.958 0.996 1.000 1.000 1.000 0.996
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 25 26 27 28 29 30
overlap 0.999 1.000 0.996 1.000 0.999 0.999 0.999 0.999 0.998 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 33 32 34 35 37 36 38 39 40
overlap 0.999 0.984 0.999 0.995 1.000 0.992 1.000 0.999 0.998 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 44 43 41 45 49 46 47 48 50
overlap 0.985 0.776 0.929 1.000 0.835 0.998 0.929 0.864 1.000 0.978
alpha 51 52 53 54 55 56 57 58 59 60
beta 53 51 52 54 55 56 57 58 59 60
overlap 0.986 1.000 1.000 0.998 1.000 1.000 0.999 1.000 0.999 0.997
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 69 68 70
overlap 0.997 1.000 1.000 1.000 1.000 1.000 0.993 0.985 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 0.993 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88
beta 81 82 83 84 85 86 87 88
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
center of mass
--------------
x = -0.00840091 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 575.798602790753 0.000000000000
0.000000000000 0.000000000000 575.798602790753
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -17.000000 36.000000
1 1 0 0 -2.211205 -2.330515 0.574848 -0.455538
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -7.521617 -148.466518 -139.387729 280.332629
2 1 1 0 -0.000000 0.000000 -0.000000 -0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -15.748323 -8.457491 -7.290832 0.000000
2 0 1 1 0.771395 -0.006383 0.777777 0.000000
2 0 0 2 -15.110759 -8.462767 -6.647993 0.000000
Line search:
step= 1.00 grad=-5.4D-03 hess= 1.5D-03 energy= -1059.934611 mode=downhill
new step= 1.77 predicted energy= -1059.935520
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 K 19.0000 -1.46483590 0.00000000 0.00000000
2 Cl 17.0000 1.61577146 0.00000000 0.00000000
Atomic Mass
-----------
K 38.963710
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 55.4839457775
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.6874206239 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
Time after variat. SCF: 31.4
Time prior to 1st pass: 31.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253836
Stack Space remaining (MW): 62.26 62258348
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1059.9359777991 -1.12D+03 3.01D-04 1.38D-04 32.2
2.94D-04 1.33D-04
d= 0,ls=0.0,diis 2 -1059.9360793294 -1.02D-04 5.21D-05 2.06D-05 32.9
4.55D-05 1.72D-05
d= 0,ls=0.0,diis 3 -1059.9360875896 -8.26D-06 1.71D-05 3.25D-06 33.6
1.56D-05 2.76D-06
d= 0,ls=0.0,diis 4 -1059.9360891510 -1.56D-06 1.16D-06 3.38D-08 34.3
1.21D-06 3.38D-08
d= 0,ls=0.0,diis 5 -1059.9360891632 -1.22D-08 3.09D-07 1.29D-09 35.0
2.98D-07 1.21D-09
Total DFT energy = -1059.936089163215
One electron energy = -1563.041507096751
Coulomb energy = 509.143935909475
Exchange-Corr. energy = -61.522463753439
Nuclear repulsion energy = 55.483945777500
Numeric. integr. density = 34.999999902311
Total iterative time = 3.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300017D+02
MO Center= -1.5D+00, 7.3D-18, 8.5D-20, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121116 1 K s 5 0.054360 1 K s
3 0.035870 1 K s 40 0.030328 1 K dxx
43 0.030343 1 K dyy 45 0.030343 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017802D+02
MO Center= 1.6D+00, 2.5D-17, -1.5D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653940 2 Cl s 52 0.411620 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.341937D+01
MO Center= -1.5D+00, 3.0D-16, 2.0D-16, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560612 1 K s 3 0.528588 1 K s
2 -0.336804 1 K s 6 -0.223385 1 K s
5 0.172484 1 K s 1 -0.119986 1 K s
40 0.054724 1 K dxx 43 0.054790 1 K dyy
45 0.054790 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076498D+01
MO Center= -1.5D+00, -3.1D-15, -4.6D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761519 1 K pz 13 0.509282 1 K py
11 0.081882 1 K pz 21 0.064950 1 K pz
10 0.054760 1 K py 20 0.043436 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076494D+01
MO Center= -1.5D+00, 7.7D-17, -3.0D-17, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761521 1 K py 14 -0.509283 1 K pz
10 0.081882 1 K py 20 0.064947 1 K py
11 -0.054760 1 K pz 21 -0.043434 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076473D+01
MO Center= -1.5D+00, 2.7D-15, 4.5D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916128 1 K px 9 0.098507 1 K px
19 0.078143 1 K px
Vector 7 Occ=1.000000D+00 E=-9.690437D+00
MO Center= 1.6D+00, -2.4D-16, -1.8D-16, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.612096 2 Cl s 54 0.501400 2 Cl s
53 -0.327392 2 Cl s 52 -0.121807 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.465868D+00
MO Center= 1.6D+00, 2.2D-16, 2.5D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025327 2 Cl pz 59 0.685709 2 Cl py
63 0.277247 2 Cl pz 62 0.185415 2 Cl py
70 0.044090 2 Cl pz 69 0.029486 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.443000D+00
MO Center= 1.6D+00, 2.4D-16, -1.3D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234103 2 Cl px 61 0.333560 2 Cl px
68 0.051765 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.442112D+00
MO Center= 1.6D+00, -1.8D-16, 7.4D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025883 2 Cl py 60 -0.686081 2 Cl pz
62 0.277273 2 Cl py 63 -0.185432 2 Cl pz
69 0.042954 2 Cl py 70 -0.028727 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.592303D+00
MO Center= -1.5D+00, -3.3D-16, 1.1D-15, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890885 1 K s 5 0.510636 1 K s
4 -0.430436 1 K s 3 -0.276569 1 K s
2 0.122979 1 K s 40 -0.066370 1 K dxx
43 -0.065758 1 K dyy 45 -0.065686 1 K dzz
1 0.041522 1 K s 34 -0.027246 1 K dxx
Vector 12 Occ=1.000000D+00 E=-1.025988D+00
MO Center= 1.5D+00, 1.5D-15, -6.8D-16, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.742923 2 Cl s 55 -0.414424 2 Cl s
57 0.325244 2 Cl s 54 -0.226752 2 Cl s
53 0.111082 2 Cl s 88 0.073151 2 Cl dzz
22 0.059582 1 K px 86 0.057989 2 Cl dyy
83 0.053842 2 Cl dxx 25 0.043562 1 K px
Vector 13 Occ=1.000000D+00 E=-9.591316D-01
MO Center= -1.5D+00, -4.7D-16, -8.1D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.451780 1 K pz 23 0.302138 1 K py
27 0.292324 1 K pz 14 -0.264737 1 K pz
21 0.217943 1 K pz 26 0.195498 1 K py
13 -0.177048 1 K py 20 0.145754 1 K py
11 -0.026352 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.587447D-01
MO Center= -1.5D+00, 9.3D-16, -5.3D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.451987 1 K py 24 -0.302277 1 K pz
26 0.292098 1 K py 13 -0.264791 1 K py
20 0.217993 1 K py 27 -0.195347 1 K pz
14 0.177085 1 K pz 21 -0.145787 1 K pz
10 -0.026358 1 K py
Vector 15 Occ=1.000000D+00 E=-9.572626D-01
MO Center= -1.4D+00, -9.4D-17, 5.5D-18, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.539868 1 K px 25 0.347574 1 K px
12 -0.316073 1 K px 19 0.260285 1 K px
56 -0.111395 2 Cl s 55 0.058843 2 Cl s
57 -0.036528 2 Cl s 54 0.031920 2 Cl s
9 -0.031463 1 K px 28 0.025354 1 K px
Vector 16 Occ=1.000000D+00 E=-5.830054D-01
MO Center= 1.6D+00, 2.9D-16, 3.5D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.505334 2 Cl pz 72 0.337953 2 Cl py
60 -0.305066 2 Cl pz 76 0.270350 2 Cl pz
70 0.230712 2 Cl pz 59 -0.204019 2 Cl py
75 0.180802 2 Cl py 69 0.154293 2 Cl py
63 -0.075413 2 Cl pz 62 -0.050434 2 Cl py
Vector 17 Occ=1.000000D+00 E=-5.375725D-01
MO Center= 1.6D+00, 2.3D-16, -5.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.577033 2 Cl px 74 0.358296 2 Cl px
58 -0.354564 2 Cl px 68 0.268639 2 Cl px
65 -0.089220 2 Cl px 57 -0.087177 2 Cl s
61 -0.087136 2 Cl px 56 0.076251 2 Cl s
7 -0.062853 1 K s 22 0.060376 1 K px
Vector 18 Occ=1.000000D+00 E=-5.278215D-01
MO Center= 1.6D+00, -1.3D-15, 1.2D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.486740 2 Cl py 73 -0.325518 2 Cl pz
59 -0.298394 2 Cl py 75 0.294163 2 Cl py
69 0.227164 2 Cl py 60 0.199557 2 Cl pz
76 -0.196728 2 Cl pz 70 -0.151921 2 Cl pz
62 -0.073355 2 Cl py 63 0.049058 2 Cl pz
Vector 19 Occ=0.000000D+00 E=-2.069951D-01
MO Center= -1.6D+00, -2.0D-14, 4.5D-16, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.627508 1 K s 6 -0.445867 1 K s
51 0.164110 1 K dzz 49 0.160824 1 K dyy
57 -0.138393 2 Cl s 8 0.128969 1 K s
4 0.121947 1 K s 5 -0.106058 1 K s
46 0.105191 1 K dxx 56 -0.089985 2 Cl s
Vector 20 Occ=0.000000D+00 E=-1.340474D-01
MO Center= -1.3D+00, -1.3D-13, -2.0D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.650890 1 K pz 29 0.434250 1 K py
33 0.210743 1 K pz 24 -0.154138 1 K pz
32 0.140573 1 K py 23 -0.102838 1 K py
73 -0.082549 2 Cl pz 48 0.076240 1 K dxz
14 0.061437 1 K pz 67 0.059452 2 Cl pz
Vector 21 Occ=0.000000D+00 E=-1.320220D-01
MO Center= -1.4D+00, 1.1D-12, -7.2D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.653183 1 K py 30 -0.435779 1 K pz
32 0.226259 1 K py 23 -0.154464 1 K py
33 -0.150980 1 K pz 24 0.103050 1 K pz
72 -0.076577 2 Cl py 13 0.061501 1 K py
20 -0.052676 1 K py 73 0.051077 2 Cl pz
Vector 22 Occ=0.000000D+00 E=-1.316063D-01
MO Center= -1.3D+00, -9.1D-13, 9.1D-13, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.596355 1 K px 31 0.406876 1 K px
57 -0.278805 2 Cl s 46 -0.269711 1 K dxx
8 0.199963 1 K s 64 0.178486 2 Cl s
56 -0.150747 2 Cl s 22 -0.139490 1 K px
40 -0.079162 1 K dxx 55 0.077700 2 Cl s
Vector 23 Occ=0.000000D+00 E=-1.040861D-01
MO Center= -1.4D+00, 5.6D-15, 4.8D-15, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.972100 1 K dxz 47 0.650187 1 K dxy
36 0.351136 1 K dxz 42 0.340709 1 K dxz
67 0.304286 2 Cl pz 35 0.234858 1 K dxy
41 0.227884 1 K dxy 66 0.203553 2 Cl py
33 -0.148971 1 K pz 76 -0.133897 2 Cl pz
Vector 24 Occ=0.000000D+00 E=-1.013073D-01
MO Center= -1.3D+00, -3.9D-15, 1.7D-15, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.981865 1 K dxy 48 -0.656737 1 K dxz
35 0.357589 1 K dxy 41 0.347944 1 K dxy
66 0.300459 2 Cl py 36 -0.239178 1 K dxz
42 -0.232726 1 K dxz 67 -0.200935 2 Cl pz
75 -0.153750 2 Cl py 32 -0.123146 1 K py
Vector 25 Occ=0.000000D+00 E=-9.613795D-02
MO Center= -1.4D+00, -4.7D-15, -8.5D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.161459 1 K dyz 38 0.424082 1 K dyz
44 0.414433 1 K dyz 51 0.267751 1 K dzz
49 -0.234986 1 K dyy 64 -0.104365 2 Cl s
7 0.101560 1 K s 39 0.100405 1 K dzz
45 0.096363 1 K dzz 57 0.083756 2 Cl s
Vector 26 Occ=0.000000D+00 E=-9.613228D-02
MO Center= -1.5D+00, -1.2D-15, 7.7D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.583995 1 K dyy 51 -0.583432 1 K dzz
50 0.505083 1 K dyz 37 0.213271 1 K dyy
39 -0.212977 1 K dzz 43 0.208375 1 K dyy
45 -0.208144 1 K dzz 38 0.184415 1 K dyz
44 0.180207 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.383297D-02
MO Center= 1.3D-01, 5.7D-14, -3.7D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.126003 2 Cl s 7 1.030012 1 K s
57 0.863618 2 Cl s 46 -0.524446 1 K dxx
28 0.470074 1 K px 8 -0.349559 1 K s
15 -0.222586 1 K s 40 -0.214432 1 K dxx
49 0.197845 1 K dyy 34 -0.190828 1 K dxx
Vector 28 Occ=0.000000D+00 E=-7.461032D-02
MO Center= -2.7D+00, -6.0D-14, 7.3D-14, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.387594 1 K s 8 -1.199027 1 K s
15 -0.590895 1 K s 46 0.311433 1 K dxx
57 -0.309210 2 Cl s 6 -0.227843 1 K s
64 0.220692 2 Cl s 40 0.116791 1 K dxx
16 0.099395 1 K px 74 0.097322 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.866145D-02
MO Center= -1.0D+00, -4.2D-14, -6.1D-14, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.677990 1 K pz 18 -0.585846 1 K pz
29 0.454895 1 K py 17 -0.392994 1 K py
33 -0.379873 1 K pz 67 -0.259588 2 Cl pz
32 -0.254904 1 K py 66 -0.174179 2 Cl py
24 -0.086949 1 K pz 48 0.078176 1 K dxz
Vector 30 Occ=0.000000D+00 E=-5.771149D-02
MO Center= -1.1D+00, -7.2D-16, 3.5D-15, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.655087 1 K py 17 0.609370 1 K py
30 0.439437 1 K pz 18 -0.408858 1 K pz
32 0.367209 1 K py 33 -0.246297 1 K pz
66 0.205778 2 Cl py 67 -0.138021 2 Cl pz
23 0.085611 1 K py 47 -0.062826 1 K dxy
Vector 31 Occ=0.000000D+00 E=-5.237962D-02
MO Center= 1.1D-01, 4.0D-14, 5.5D-15, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.909134 1 K px 7 0.586490 1 K s
57 0.547683 2 Cl s 64 -0.521518 2 Cl s
8 -0.518786 1 K s 28 -0.385133 1 K px
15 0.312010 1 K s 65 0.284781 2 Cl px
46 -0.199770 1 K dxx 74 -0.163360 2 Cl px
Vector 32 Occ=0.000000D+00 E=-3.592462D-02
MO Center= -2.0D+00, -3.7D-13, -2.7D-13, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.665387 1 K s 7 -3.280349 1 K s
15 -1.621865 1 K s 28 -0.786556 1 K px
65 -0.528041 2 Cl px 64 0.517505 2 Cl s
31 0.292475 1 K px 6 0.204079 1 K s
57 -0.152665 2 Cl s 5 0.136932 1 K s
Vector 33 Occ=0.000000D+00 E=-3.347937D-02
MO Center= 9.3D-01, 2.2D-13, 3.3D-13, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.114653 2 Cl pz 66 0.747290 2 Cl py
18 -0.502842 1 K pz 30 -0.496642 1 K pz
48 -0.413322 1 K dxz 76 -0.341557 2 Cl pz
17 -0.337143 1 K py 29 -0.332900 1 K py
47 -0.277077 1 K dxy 33 0.267493 1 K pz
Vector 34 Occ=0.000000D+00 E=-2.944115D-02
MO Center= 9.4D-01, 3.8D-14, -2.5D-14, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.094709 2 Cl py 67 -0.733844 2 Cl pz
29 -0.602589 1 K py 17 -0.555129 1 K py
32 0.436771 1 K py 30 0.403994 1 K pz
47 -0.379529 1 K dxy 18 0.372098 1 K pz
75 -0.366611 2 Cl py 33 -0.292789 1 K pz
Vector 35 Occ=0.000000D+00 E=-2.577157D-02
MO Center= 1.4D+00, 2.4D-14, -2.8D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.337679 2 Cl px 7 1.007681 1 K s
64 0.997172 2 Cl s 8 -0.845693 1 K s
31 -0.845598 1 K px 57 -0.582107 2 Cl s
74 -0.540122 2 Cl px 46 -0.381258 1 K dxx
28 0.269412 1 K px 15 -0.162814 1 K s
Vector 36 Occ=0.000000D+00 E=-1.858935D-02
MO Center= -1.6D+00, -4.2D-15, -6.9D-15, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.626343 1 K pz 32 1.090721 1 K py
18 -0.884140 1 K pz 30 -0.833144 1 K pz
17 -0.592959 1 K py 67 -0.584003 2 Cl pz
29 -0.558728 1 K py 66 -0.391772 2 Cl py
48 0.225612 1 K dxz 76 0.192636 2 Cl pz
Vector 37 Occ=0.000000D+00 E=-1.763612D-02
MO Center= -1.5D+00, -1.4D-13, 9.3D-14, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.594611 1 K py 33 -1.069476 1 K pz
17 -0.835849 1 K py 29 -0.784263 1 K py
66 -0.708229 2 Cl py 18 0.560586 1 K pz
30 0.526009 1 K pz 67 0.474899 2 Cl pz
47 0.251442 1 K dxy 75 0.251693 2 Cl py
Vector 38 Occ=0.000000D+00 E=-1.644962D-02
MO Center= -2.5D+00, 2.6D-13, -9.5D-14, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.044906 1 K px 28 -1.733507 1 K px
16 -1.047576 1 K px 8 -0.409249 1 K s
57 0.291067 2 Cl s 65 -0.264090 2 Cl px
15 0.246179 1 K s 46 -0.207332 1 K dxx
74 -0.183116 2 Cl px 22 0.147987 1 K px
Vector 39 Occ=0.000000D+00 E= 6.174776D-03
MO Center= 9.2D-01, -2.9D-14, 1.5D-14, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.845454 2 Cl s 65 -2.389181 2 Cl px
57 -2.245491 2 Cl s 28 -2.010405 1 K px
8 -1.815316 1 K s 7 -1.013178 1 K s
46 -0.597399 1 K dxx 15 0.569061 1 K s
31 -0.491779 1 K px 88 0.468644 2 Cl dzz
Vector 40 Occ=0.000000D+00 E= 1.073549D-01
MO Center= -1.5D+00, 8.3D-15, 5.7D-15, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.128554 1 K s 8 -5.386070 1 K s
49 -2.323887 1 K dyy 51 -2.323417 1 K dzz
46 -2.152245 1 K dxx 5 -1.180477 1 K s
64 -1.122433 2 Cl s 65 1.037111 2 Cl px
6 0.945138 1 K s 43 -0.925399 1 K dyy
Vector 41 Occ=0.000000D+00 E= 2.100354D-01
MO Center= 6.1D-01, -3.0D-17, -1.6D-16, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.018649 2 Cl dxz 84 0.681243 2 Cl dxy
42 0.533469 1 K dxz 48 -0.422879 1 K dxz
36 0.368695 1 K dxz 41 0.356769 1 K dxy
47 -0.282810 1 K dxy 79 0.261797 2 Cl dxz
35 0.246573 1 K dxy 78 0.175082 2 Cl dxy
Vector 42 Occ=0.000000D+00 E= 2.213349D-01
MO Center= 1.4D+00, -9.7D-16, 6.7D-17, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.273945 2 Cl dyz 65 0.444491 2 Cl px
7 -0.383159 1 K s 64 -0.361101 2 Cl s
8 0.345592 1 K s 81 0.328169 2 Cl dyz
88 0.326714 2 Cl dzz 28 0.319446 1 K px
83 -0.297590 2 Cl dxx 57 0.284912 2 Cl s
Vector 43 Occ=0.000000D+00 E= 2.262222D-01
MO Center= 1.4D+00, 1.4D-16, -5.8D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.677732 2 Cl dyy 88 -0.677734 2 Cl dzz
87 0.560152 2 Cl dyz 80 0.173925 2 Cl dyy
82 -0.173926 2 Cl dzz 81 0.143751 2 Cl dyz
43 -0.133149 1 K dyy 45 0.133149 1 K dzz
49 0.128393 1 K dyy 51 -0.128394 1 K dzz
Vector 44 Occ=0.000000D+00 E= 2.339059D-01
MO Center= 2.6D-01, 3.4D-16, 1.1D-16, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.915348 2 Cl dxy 41 0.619448 1 K dxy
85 -0.612160 2 Cl dxz 47 -0.595294 1 K dxy
35 0.425250 1 K dxy 42 -0.414268 1 K dxz
48 0.398115 1 K dxz 36 -0.284394 1 K dxz
78 0.230012 2 Cl dxy 79 -0.153826 2 Cl dxz
Vector 45 Occ=0.000000D+00 E= 2.678584D-01
MO Center= 7.4D-01, -3.4D-16, -1.4D-15, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -1.086983 2 Cl px 65 1.029697 2 Cl px
7 -0.825474 1 K s 83 -0.608052 2 Cl dxx
8 0.583455 1 K s 49 0.583447 1 K dyy
40 0.462604 1 K dxx 51 0.448965 1 K dzz
87 -0.395480 2 Cl dyz 71 0.366364 2 Cl px
Vector 46 Occ=0.000000D+00 E= 2.869268D-01
MO Center= -1.3D+00, 1.3D-15, -1.0D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.624678 1 K dyy 51 -0.624742 1 K dzz
50 0.516022 1 K dyz 43 -0.482711 1 K dyy
45 0.482710 1 K dzz 44 -0.398728 1 K dyz
37 -0.328525 1 K dyy 39 0.328539 1 K dzz
38 -0.271374 1 K dyz 86 -0.180144 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 2.876555D-01
MO Center= -1.1D+00, 4.8D-15, 5.7D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.213294 1 K dyz 44 -0.934731 1 K dyz
38 -0.636567 1 K dyz 87 -0.414949 2 Cl dyz
51 0.352348 1 K dzz 74 -0.325516 2 Cl px
65 0.223916 2 Cl px 45 -0.194694 1 K dzz
43 0.191340 1 K dyy 39 -0.153340 1 K dzz
Vector 48 Occ=0.000000D+00 E= 2.885138D-01
MO Center= 1.6D+00, -2.7D-15, 7.8D-16, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.961902 2 Cl pz 67 -1.333040 2 Cl pz
75 1.312241 2 Cl py 66 -0.891606 2 Cl py
73 -0.835433 2 Cl pz 72 -0.558796 2 Cl py
33 0.268428 1 K pz 32 0.179534 1 K py
60 0.176567 2 Cl pz 85 0.127509 2 Cl dxz
Vector 49 Occ=0.000000D+00 E= 3.094796D-01
MO Center= 1.6D+00, 1.4D-14, -8.3D-15, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.950279 2 Cl py 66 -1.300778 2 Cl py
76 -1.304496 2 Cl pz 67 0.870066 2 Cl pz
72 -0.857134 2 Cl py 73 0.573311 2 Cl pz
32 0.257922 1 K py 59 0.178333 2 Cl py
33 -0.172523 1 K pz 84 0.157467 2 Cl dxy
Vector 50 Occ=0.000000D+00 E= 3.134870D-01
MO Center= 1.1D+00, 3.0D-15, -1.8D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.293393 2 Cl px 65 -1.105925 2 Cl px
28 1.029992 1 K px 71 -0.900234 2 Cl px
7 -0.817563 1 K s 46 0.687699 1 K dxx
25 -0.565721 1 K px 31 -0.497488 1 K px
22 0.464402 1 K px 64 -0.429153 2 Cl s
Vector 51 Occ=0.000000D+00 E= 3.449761D-01
MO Center= -5.7D-01, -8.6D-16, -2.6D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.217934 1 K dxz 47 0.814524 1 K dxy
85 0.733080 2 Cl dxz 42 -0.722467 1 K dxz
36 -0.494521 1 K dxz 84 0.490262 2 Cl dxy
41 -0.483166 1 K dxy 35 -0.330721 1 K dxy
76 -0.248751 2 Cl pz 79 0.202546 2 Cl dxz
Vector 52 Occ=0.000000D+00 E= 3.532164D-01
MO Center= 1.0D+00, -2.1D-14, 9.0D-15, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.601178 2 Cl s 56 -4.109530 2 Cl s
64 -2.806358 2 Cl s 83 -2.441669 2 Cl dxx
86 -2.326510 2 Cl dyy 88 -2.336048 2 Cl dzz
8 0.878077 1 K s 31 0.767837 1 K px
65 0.539115 2 Cl px 74 -0.467103 2 Cl px
Vector 53 Occ=0.000000D+00 E= 3.590176D-01
MO Center= -2.0D-01, 3.1D-15, -1.9D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.144577 1 K dxy 84 0.863319 2 Cl dxy
48 -0.765467 1 K dxz 41 -0.647554 1 K dxy
85 -0.577368 2 Cl dxz 35 -0.445574 1 K dxy
42 0.433070 1 K dxz 36 0.297991 1 K dxz
75 -0.264846 2 Cl py 78 0.230935 2 Cl dxy
Vector 54 Occ=0.000000D+00 E= 4.314279D-01
MO Center= -8.3D-01, 2.7D-16, 7.5D-16, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.850877 1 K s 64 -2.361495 2 Cl s
28 2.185039 1 K px 65 1.388258 2 Cl px
46 1.148403 1 K dxx 49 -0.872795 1 K dyy
51 -0.869529 1 K dzz 40 -0.567691 1 K dxx
25 -0.504098 1 K px 83 -0.483758 2 Cl dxx
Vector 55 Occ=0.000000D+00 E= 5.159067D-01
MO Center= -1.5D+00, -6.2D-16, -9.7D-16, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.518019 1 K pz 24 -1.100797 1 K pz
26 1.015367 1 K py 30 -0.863862 1 K pz
23 -0.736297 1 K py 29 -0.577814 1 K py
33 0.516696 1 K pz 32 0.345603 1 K py
14 0.181695 1 K pz 18 -0.159525 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.167655D-01
MO Center= -1.5D+00, -5.6D-16, 2.7D-16, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.517886 1 K py 23 -1.100428 1 K py
27 -1.015277 1 K pz 29 -0.864128 1 K py
24 0.736050 1 K pz 30 0.577997 1 K pz
32 0.516131 1 K py 33 -0.345230 1 K pz
13 0.181658 1 K py 17 -0.159404 1 K py
Vector 57 Occ=0.000000D+00 E= 6.219534D-01
MO Center= -5.6D-01, -5.3D-16, 4.5D-17, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.502042 2 Cl s 25 -1.669825 1 K px
74 -1.375559 2 Cl px 22 1.179486 1 K px
56 -1.061365 2 Cl s 65 0.835008 2 Cl px
86 -0.744281 2 Cl dyy 88 -0.731931 2 Cl dzz
7 0.696724 1 K s 46 -0.686535 1 K dxx
Vector 58 Occ=0.000000D+00 E= 8.982705D-01
MO Center= -1.5D+00, 1.4D-16, -2.4D-17, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.037826 1 K s 7 -2.626947 1 K s
5 -2.095265 1 K s 40 -1.652139 1 K dxx
43 -1.621516 1 K dyy 45 -1.621664 1 K dzz
46 1.205011 1 K dxx 8 1.024974 1 K s
49 0.959554 1 K dyy 51 0.959327 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.492915D+00
MO Center= 1.5D+00, 4.0D-15, 2.1D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.548941 2 Cl s 86 -4.322558 2 Cl dyy
88 -4.335231 2 Cl dzz 83 -4.296124 2 Cl dxx
64 -1.779379 2 Cl s 55 -1.497463 2 Cl s
56 -0.827917 2 Cl s 80 -0.762744 2 Cl dyy
82 -0.738049 2 Cl dzz 77 -0.725377 2 Cl dxx
Vector 60 Occ=0.000000D+00 E= 1.767980D+00
MO Center= -1.5D+00, 1.4D-17, 2.6D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.087291 1 K dyy 45 1.087356 1 K dzz
37 1.014674 1 K dyy 39 -1.014830 1 K dzz
44 -0.768036 1 K dyz 38 0.716775 1 K dyz
49 0.332913 1 K dyy 51 -0.332991 1 K dzz
50 0.235182 1 K dyz 82 0.031992 2 Cl dzz
Vector 61 Occ=0.000000D+00 E= 1.767984D+00
MO Center= -1.5D+00, 9.6D-17, -1.3D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.174644 1 K dyz 38 2.029496 1 K dyz
50 0.665913 1 K dyz 43 0.383404 1 K dyy
45 -0.384630 1 K dzz 39 0.359885 1 K dzz
37 -0.356886 1 K dyy 51 0.118329 1 K dzz
49 -0.116857 1 K dyy 81 -0.063610 2 Cl dyz
Vector 62 Occ=0.000000D+00 E= 1.781444D+00
MO Center= -1.4D+00, 1.3D-16, 2.4D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.921005 1 K dxz 36 1.774627 1 K dxz
41 -1.284724 1 K dxy 35 1.186830 1 K dxy
48 0.641656 1 K dxz 47 0.429125 1 K dxy
79 0.185909 2 Cl dxz 78 0.124331 2 Cl dxy
73 0.101799 2 Cl pz 70 -0.098269 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.782689D+00
MO Center= -1.4D+00, 1.6D-16, -2.3D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.926022 1 K dxy 35 1.777888 1 K dxy
42 1.288080 1 K dxz 36 -1.189011 1 K dxz
47 0.645449 1 K dxy 48 -0.431661 1 K dxz
78 0.167365 2 Cl dxy 79 -0.111930 2 Cl dxz
72 0.083721 2 Cl py 69 -0.082125 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.846098D+00
MO Center= -1.3D+00, 1.1D-16, -7.2D-18, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.637896 2 Cl s 40 1.513002 1 K dxx
34 -1.201008 1 K dxx 64 0.997055 2 Cl s
7 -0.927865 1 K s 28 -0.646866 1 K px
37 0.627532 1 K dyy 39 0.625652 1 K dzz
46 -0.620836 1 K dxx 83 0.621318 2 Cl dxx
Vector 65 Occ=0.000000D+00 E= 2.008248D+00
MO Center= 1.6D+00, -1.9D-15, -3.2D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.771915 2 Cl pz 70 1.632545 2 Cl pz
72 -1.185009 2 Cl py 69 1.091802 2 Cl py
76 1.090061 2 Cl pz 75 0.729003 2 Cl py
60 -0.639263 2 Cl pz 67 -0.535119 2 Cl pz
59 -0.427522 2 Cl py 66 -0.357872 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.051898D+00
MO Center= 1.6D+00, 7.3D-16, 1.4D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.767348 2 Cl py 69 1.633867 2 Cl py
73 1.181955 2 Cl pz 70 -1.092686 2 Cl pz
75 1.078673 2 Cl py 76 -0.721389 2 Cl pz
59 -0.640066 2 Cl py 66 -0.527960 2 Cl py
60 0.428059 2 Cl pz 67 0.353087 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.081389D+00
MO Center= 1.4D+00, 6.6D-16, -9.1D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.030084 2 Cl px 68 -1.823867 2 Cl px
57 1.479054 2 Cl s 74 -1.308518 2 Cl px
65 0.961905 2 Cl px 64 -0.734046 2 Cl s
58 0.706865 2 Cl px 83 -0.651177 2 Cl dxx
7 0.561353 1 K s 6 -0.448100 1 K s
Vector 68 Occ=0.000000D+00 E= 2.102568D+00
MO Center= 1.6D+00, -2.9D-15, 1.6D-15, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.700896 2 Cl dyz 87 -1.090499 2 Cl dyz
71 0.547545 2 Cl px 68 -0.484001 2 Cl px
82 0.432112 2 Cl dzz 74 -0.391664 2 Cl px
80 -0.270803 2 Cl dyy 88 -0.252831 2 Cl dzz
86 0.197830 2 Cl dyy 65 0.193532 2 Cl px
Vector 69 Occ=0.000000D+00 E= 2.103902D+00
MO Center= 1.6D+00, -9.2D-16, -8.0D-16, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.881495 2 Cl dyy 82 -0.881494 2 Cl dzz
81 0.728575 2 Cl dyz 86 -0.565145 2 Cl dyy
88 0.565144 2 Cl dzz 87 -0.467105 2 Cl dyz
43 -0.046930 1 K dyy 45 0.046931 1 K dzz
44 -0.038789 1 K dyz 37 0.036092 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.129904D+00
MO Center= 1.6D+00, 5.6D-16, 8.4D-16, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.574976 2 Cl dxz 78 1.053299 2 Cl dxy
85 -1.053086 2 Cl dxz 84 -0.704274 2 Cl dxy
42 0.294098 1 K dxz 48 -0.263183 1 K dxz
36 -0.212713 1 K dxz 41 0.196684 1 K dxy
47 -0.176010 1 K dxy 35 -0.142256 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.165217D+00
MO Center= 1.6D+00, 3.4D-17, -8.3D-17, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.577718 2 Cl dxy 79 -1.055133 2 Cl dxz
84 -1.049401 2 Cl dxy 85 0.701810 2 Cl dxz
41 0.271362 1 K dxy 47 -0.253741 1 K dxy
35 -0.192700 1 K dxy 42 -0.181480 1 K dxz
48 0.169695 1 K dxz 36 0.128873 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.230476D+00
MO Center= 1.7D+00, -2.9D-16, -2.4D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.050739 2 Cl dxx 57 -0.852013 2 Cl s
74 0.687082 2 Cl px 86 0.679680 2 Cl dyy
71 -0.661438 2 Cl px 88 0.606498 2 Cl dzz
80 -0.578883 2 Cl dyy 68 0.536108 2 Cl px
83 -0.516661 2 Cl dxx 82 -0.463717 2 Cl dzz
Vector 73 Occ=0.000000D+00 E= 3.550006D+00
MO Center= -1.5D+00, 4.7D-16, 8.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.099988 1 K pz 21 -1.823452 1 K pz
23 1.404431 1 K py 20 -1.219489 1 K py
27 -0.992887 1 K pz 26 -0.664023 1 K py
14 0.526280 1 K pz 13 0.351966 1 K py
30 0.300825 1 K pz 29 0.201186 1 K py
Vector 74 Occ=0.000000D+00 E= 3.550401D+00
MO Center= -1.5D+00, 4.3D-15, -2.8D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100088 1 K py 20 -1.823439 1 K py
24 -1.404498 1 K pz 21 1.219480 1 K pz
26 -0.993004 1 K py 27 0.664102 1 K pz
13 0.526257 1 K py 14 -0.351951 1 K pz
29 0.300832 1 K py 30 -0.201190 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.611497D+00
MO Center= -1.4D+00, 4.9D-17, -1.4D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.595188 1 K px 19 -2.203941 1 K px
25 -1.291178 1 K px 57 0.824911 2 Cl s
12 0.629740 1 K px 7 0.367904 1 K s
28 0.365647 1 K px 74 -0.327400 2 Cl px
86 -0.326364 2 Cl dyy 88 -0.325854 2 Cl dzz
Vector 76 Occ=0.000000D+00 E= 4.232193D+00
MO Center= 1.6D+00, 4.1D-16, 7.9D-17, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.757303 2 Cl s 56 7.402845 2 Cl s
86 -3.785267 2 Cl dyy 88 -3.788025 2 Cl dzz
83 -3.758927 2 Cl dxx 55 -3.651533 2 Cl s
77 -3.181034 2 Cl dxx 80 -3.163515 2 Cl dyy
82 -3.160576 2 Cl dzz 64 -1.064863 2 Cl s
Vector 77 Occ=0.000000D+00 E= 4.357446D+00
MO Center= -1.5D+00, -6.2D-15, 1.8D-15, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.326355 1 K s 5 -23.307930 1 K s
40 -9.678110 1 K dxx 43 -9.647233 1 K dyy
45 -9.647189 1 K dzz 4 1.798271 1 K s
34 0.874623 1 K dxx 37 0.860357 1 K dyy
39 0.860320 1 K dzz 3 0.396938 1 K s
Vector 78 Occ=0.000000D+00 E= 1.404604D+01
MO Center= 1.6D+00, 2.7D-17, -3.5D-17, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.056540 2 Cl s 57 3.768090 2 Cl s
54 -3.139553 2 Cl s 77 -2.541378 2 Cl dxx
80 -2.537672 2 Cl dyy 82 -2.537150 2 Cl dzz
83 -1.705941 2 Cl dxx 86 -1.713668 2 Cl dyy
88 -1.713889 2 Cl dzz 55 1.425322 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646618D+01
MO Center= -1.5D+00, -3.3D-17, 3.0D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.119294 1 K s 5 -18.597883 1 K s
4 5.952447 1 K s 40 -5.518141 1 K dxx
43 -5.510677 1 K dyy 45 -5.510676 1 K dzz
3 -3.121638 1 K s 34 1.822176 1 K dxx
37 1.819284 1 K dyy 39 1.819283 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.002067D+01
MO Center= -1.5D+00, 8.5D-16, 4.2D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.235773 1 K s 5 -48.790891 1 K s
40 -46.667670 1 K dxx 43 -46.725717 1 K dyy
45 -46.725722 1 K dzz 34 -26.227182 1 K dxx
37 -26.203620 1 K dyy 39 -26.203617 1 K dzz
3 -5.388038 1 K s 7 4.947087 1 K s
Vector 81 Occ=0.000000D+00 E= 2.553720D+01
MO Center= 1.6D+00, -2.8D-17, -5.8D-17, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.858407 2 Cl pz 60 2.829786 2 Cl pz
70 -2.006308 2 Cl pz 62 1.911621 2 Cl py
59 1.892480 2 Cl py 69 -1.341762 2 Cl py
73 1.041230 2 Cl pz 72 0.696345 2 Cl py
76 -0.505678 2 Cl pz 75 -0.338183 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.557657D+01
MO Center= 1.6D+00, -4.1D-16, 2.8D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.858451 2 Cl py 59 2.829973 2 Cl py
69 -2.006353 2 Cl py 63 -1.911650 2 Cl pz
60 -1.892606 2 Cl pz 70 1.341792 2 Cl pz
72 1.040787 2 Cl py 73 -0.696049 2 Cl pz
75 -0.505190 2 Cl py 76 0.337857 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569653D+01
MO Center= 1.6D+00, 3.3D-17, 8.9D-18, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.233245 1 K s 61 3.448144 2 Cl px
58 3.417567 2 Cl px 68 -2.441706 2 Cl px
5 -2.087215 1 K s 40 -1.842136 1 K dxx
43 -1.792663 1 K dyy 45 -1.792663 1 K dzz
71 1.303934 2 Cl px 37 -0.916334 1 K dyy
Vector 84 Occ=0.000000D+00 E= 9.367356D+01
MO Center= -1.5D+00, 4.6D-17, 5.9D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929576 1 K pz 14 -0.640637 1 K pz
10 0.621688 1 K py 21 0.526886 1 K pz
13 -0.428449 1 K py 24 -0.384878 1 K pz
20 0.352374 1 K py 23 -0.257401 1 K py
27 0.159646 1 K pz 26 0.106769 1 K py
Vector 85 Occ=0.000000D+00 E= 9.367359D+01
MO Center= -1.5D+00, 8.5D-17, -5.2D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929576 1 K py 13 -0.640637 1 K py
11 -0.621688 1 K pz 20 0.526887 1 K py
14 0.428449 1 K pz 23 -0.384880 1 K py
21 -0.352375 1 K pz 24 0.257402 1 K pz
26 0.159647 1 K py 27 -0.106770 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.370728D+01
MO Center= -1.5D+00, 5.8D-18, -1.0D-18, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118441 1 K px 12 -0.771788 1 K px
19 0.639373 1 K px 22 -0.475335 1 K px
25 0.205495 1 K px 57 -0.101409 2 Cl s
28 -0.067216 1 K px 7 -0.062729 1 K s
74 0.046778 2 Cl px 65 -0.043570 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208231D+02
MO Center= 1.6D+00, 8.3D-18, -3.3D-18, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978305 2 Cl s 54 -1.762603 2 Cl s
52 -1.555131 2 Cl s 56 1.133989 2 Cl s
57 0.845576 2 Cl s 55 0.797746 2 Cl s
77 -0.602294 2 Cl dxx 80 -0.601725 2 Cl dyy
82 -0.601722 2 Cl dzz 83 -0.379417 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937522D+02
MO Center= -1.5D+00, 1.2D-17, 3.6D-18, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.187266 1 K s 40 -4.656310 1 K dxx
43 -4.665630 1 K dyy 45 -4.665630 1 K dzz
34 -3.810882 1 K dxx 37 -3.807277 1 K dyy
39 -3.807277 1 K dzz 4 -1.917676 1 K s
2 -1.846570 1 K s 5 -1.718737 1 K s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300017D+02
MO Center= -1.5D+00, 7.4D-18, 5.1D-20, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121116 1 K s 5 0.054360 1 K s
3 0.035870 1 K s 40 0.030328 1 K dxx
43 0.030343 1 K dyy 45 0.030343 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017733D+02
MO Center= 1.6D+00, -1.7D-17, 4.7D-18, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653937 2 Cl s 52 0.411649 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.341938D+01
MO Center= -1.5D+00, -2.5D-16, -9.3D-16, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560612 1 K s 3 0.528589 1 K s
2 -0.336804 1 K s 6 -0.223394 1 K s
5 0.172487 1 K s 1 -0.119986 1 K s
40 0.054726 1 K dxx 43 0.054792 1 K dyy
45 0.054792 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076498D+01
MO Center= -1.5D+00, 2.5D-15, 3.7D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761520 1 K pz 13 0.509281 1 K py
11 0.081882 1 K pz 21 0.064950 1 K pz
10 0.054760 1 K py 20 0.043437 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076494D+01
MO Center= -1.5D+00, -7.8D-16, 5.3D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761521 1 K py 14 -0.509282 1 K pz
10 0.081882 1 K py 20 0.064947 1 K py
11 -0.054760 1 K pz 21 -0.043435 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076474D+01
MO Center= -1.5D+00, -1.4D-15, -3.2D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916128 1 K px 9 0.098507 1 K px
19 0.078142 1 K px
Vector 7 Occ=1.000000D+00 E=-9.683766D+00
MO Center= 1.6D+00, 5.5D-16, 9.0D-16, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.613094 2 Cl s 54 0.500645 2 Cl s
53 -0.327304 2 Cl s 52 -0.121784 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.443531D+00
MO Center= 1.6D+00, -5.5D-16, -8.4D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025363 2 Cl pz 59 0.685734 2 Cl py
63 0.277316 2 Cl pz 62 0.185461 2 Cl py
70 0.044444 2 Cl pz 69 0.029723 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.439002D+00
MO Center= 1.6D+00, -1.0D-15, 7.4D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234223 2 Cl px 61 0.333655 2 Cl px
68 0.051746 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.438129D+00
MO Center= 1.6D+00, 1.1D-15, -6.8D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025984 2 Cl py 60 -0.686149 2 Cl pz
62 0.277353 2 Cl py 63 -0.185485 2 Cl pz
69 0.042935 2 Cl py 70 -0.028714 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.592325D+00
MO Center= -1.5D+00, 2.3D-16, -9.6D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.891074 1 K s 5 0.510596 1 K s
4 -0.430439 1 K s 3 -0.276575 1 K s
2 0.122978 1 K s 40 -0.066416 1 K dxx
43 -0.065807 1 K dyy 45 -0.065739 1 K dzz
1 0.041522 1 K s 34 -0.027272 1 K dxx
Vector 12 Occ=1.000000D+00 E=-9.759249D-01
MO Center= 9.2D-01, -8.3D-16, 1.0D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.631250 2 Cl s 55 -0.359478 2 Cl s
57 0.312063 2 Cl s 22 0.243496 1 K px
54 -0.202210 2 Cl s 25 0.162825 1 K px
12 -0.144367 1 K px 19 0.118908 1 K px
53 0.098394 2 Cl s 83 0.062057 2 Cl dxx
Vector 13 Occ=1.000000D+00 E=-9.591176D-01
MO Center= -1.5D+00, 4.7D-16, 1.1D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.451756 1 K pz 23 0.302122 1 K py
27 0.292348 1 K pz 14 -0.264738 1 K pz
21 0.217951 1 K pz 26 0.195515 1 K py
13 -0.177049 1 K py 20 0.145760 1 K py
11 -0.026352 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.587675D-01
MO Center= -1.5D+00, -8.1D-16, 8.3D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.451985 1 K py 24 -0.302275 1 K pz
26 0.292094 1 K py 13 -0.264793 1 K py
20 0.217997 1 K py 27 -0.195344 1 K pz
14 0.177086 1 K pz 21 -0.145790 1 K pz
10 -0.026358 1 K py
Vector 15 Occ=1.000000D+00 E=-9.535442D-01
MO Center= -7.9D-01, 1.2D-15, -8.8D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.485493 1 K px 56 -0.350409 2 Cl s
25 0.310292 1 K px 12 -0.283582 1 K px
19 0.233554 1 K px 55 0.195862 2 Cl s
57 -0.159498 2 Cl s 54 0.109880 2 Cl s
53 -0.053438 2 Cl s 86 -0.030834 2 Cl dyy
Vector 16 Occ=1.000000D+00 E=-5.215395D-01
MO Center= 1.6D+00, 8.8D-16, -4.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.567653 2 Cl px 74 0.367855 2 Cl px
58 -0.351097 2 Cl px 68 0.266612 2 Cl px
65 -0.090055 2 Cl px 61 -0.085922 2 Cl px
57 -0.084684 2 Cl s 56 0.076993 2 Cl s
7 -0.064103 1 K s 22 0.062183 1 K px
Vector 17 Occ=1.000000D+00 E=-5.115819D-01
MO Center= 1.6D+00, 4.1D-15, -2.8D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.478956 2 Cl py 73 -0.320311 2 Cl pz
75 0.303939 2 Cl py 59 -0.295675 2 Cl py
69 0.225668 2 Cl py 76 -0.203267 2 Cl pz
60 0.197739 2 Cl pz 70 -0.150920 2 Cl pz
62 -0.072389 2 Cl py 63 0.048411 2 Cl pz
Vector 18 Occ=0.000000D+00 E=-4.206515D-01
MO Center= 1.6D+00, -2.9D-16, -9.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.460145 2 Cl pz 76 0.330428 2 Cl pz
72 0.307732 2 Cl py 60 -0.284776 2 Cl pz
75 0.220980 2 Cl py 70 0.212765 2 Cl pz
59 -0.190450 2 Cl py 69 0.142291 2 Cl py
63 -0.069196 2 Cl pz 62 -0.046276 2 Cl py
Vector 19 Occ=0.000000D+00 E=-2.065635D-01
MO Center= -1.6D+00, 6.6D-15, 3.2D-14, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.636982 1 K s 6 -0.443948 1 K s
51 0.164998 1 K dzz 49 0.160992 1 K dyy
57 -0.149299 2 Cl s 8 0.126419 1 K s
4 0.121927 1 K s 5 -0.107324 1 K s
46 0.103598 1 K dxx 74 0.087788 2 Cl px
Vector 20 Occ=0.000000D+00 E=-1.323377D-01
MO Center= -1.4D+00, -5.8D-13, -8.7D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.665424 1 K pz 29 0.444596 1 K py
33 0.215559 1 K pz 24 -0.155275 1 K pz
32 0.144008 1 K py 23 -0.103744 1 K py
73 -0.082636 2 Cl pz 76 -0.064617 2 Cl pz
14 0.061900 1 K pz 72 -0.055215 2 Cl py
Vector 21 Occ=0.000000D+00 E=-1.319491D-01
MO Center= -1.4D+00, 4.3D-13, -2.8D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.653426 1 K py 30 -0.436565 1 K pz
32 0.227688 1 K py 23 -0.154375 1 K py
33 -0.152138 1 K pz 24 0.103142 1 K pz
72 -0.076968 2 Cl py 13 0.061464 1 K py
75 -0.053651 2 Cl py 20 -0.052645 1 K py
Vector 22 Occ=0.000000D+00 E=-1.305380D-01
MO Center= -1.4D+00, 1.4D-13, 1.1D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.624364 1 K px 31 0.408614 1 K px
46 -0.280978 1 K dxx 57 -0.275239 2 Cl s
8 0.203956 1 K s 22 -0.139792 1 K px
56 -0.130285 2 Cl s 64 0.117749 2 Cl s
40 -0.086341 1 K dxx 55 0.071125 2 Cl s
Vector 23 Occ=0.000000D+00 E=-1.013736D-01
MO Center= -1.3D+00, 3.2D-15, 6.8D-15, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.992027 1 K dxz 47 0.664777 1 K dxy
36 0.359583 1 K dxz 42 0.349138 1 K dxz
67 0.284290 2 Cl pz 35 0.240967 1 K dxy
41 0.233969 1 K dxy 66 0.190567 2 Cl py
76 -0.165455 2 Cl pz 33 -0.124091 1 K pz
Vector 24 Occ=0.000000D+00 E=-1.011372D-01
MO Center= -1.3D+00, -8.5D-15, 6.2D-15, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.984216 1 K dxy 48 -0.659588 1 K dxz
35 0.358254 1 K dxy 41 0.348420 1 K dxy
66 0.296775 2 Cl py 36 -0.240086 1 K dxz
42 -0.233495 1 K dxz 67 -0.198827 2 Cl pz
75 -0.157612 2 Cl py 32 -0.122770 1 K py
Vector 25 Occ=0.000000D+00 E=-9.619849D-02
MO Center= -1.4D+00, 1.1D-14, -2.3D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.169196 1 K dyz 38 0.426744 1 K dyz
44 0.416906 1 K dyz 51 0.257568 1 K dzz
49 -0.235798 1 K dyy 39 0.095397 1 K dzz
45 0.092118 1 K dzz 7 0.086336 1 K s
37 -0.084676 1 K dyy 43 -0.083803 1 K dyy
Vector 26 Occ=0.000000D+00 E=-9.618168D-02
MO Center= -1.5D+00, -1.8D-15, -6.1D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.586257 1 K dyy 51 -0.586101 1 K dzz
50 0.494645 1 K dyz 37 0.214003 1 K dyy
39 -0.213925 1 K dzz 43 0.209066 1 K dyy
45 -0.209004 1 K dzz 38 0.180553 1 K dyz
44 0.176394 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.240651D-02
MO Center= 2.8D-01, -5.3D-14, 2.6D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.100537 2 Cl s 7 1.050750 1 K s
57 0.893589 2 Cl s 46 -0.512592 1 K dxx
28 0.456259 1 K px 8 -0.390360 1 K s
15 -0.243773 1 K s 40 -0.209071 1 K dxx
49 0.188186 1 K dyy 34 -0.187241 1 K dxx
Vector 28 Occ=0.000000D+00 E=-7.377824D-02
MO Center= -2.9D+00, 9.4D-14, 1.6D-14, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.320028 1 K s 8 -1.146778 1 K s
15 -0.600348 1 K s 57 -0.344345 2 Cl s
46 0.316369 1 K dxx 64 0.256766 2 Cl s
6 -0.221674 1 K s 16 0.120221 1 K px
31 0.119905 1 K px 40 0.119356 1 K dxx
Vector 29 Occ=0.000000D+00 E=-5.782075D-02
MO Center= -1.1D+00, -2.7D-14, -3.3D-14, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -0.609023 1 K pz 18 0.575130 1 K pz
29 -0.488591 1 K py 17 0.460220 1 K py
33 0.338958 1 K pz 32 0.272518 1 K py
67 0.207116 2 Cl pz 66 0.163513 2 Cl py
24 0.079283 1 K pz 76 -0.064727 2 Cl pz
Vector 30 Occ=0.000000D+00 E=-5.779834D-02
MO Center= -1.2D+00, -3.1D-14, 2.1D-14, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.616430 1 K py 17 0.572295 1 K py
30 0.492715 1 K pz 18 -0.458604 1 K pz
32 0.348259 1 K py 33 -0.277782 1 K pz
66 0.187805 2 Cl py 67 -0.152735 2 Cl pz
23 0.080619 1 K py 24 -0.064394 1 K pz
Vector 31 Occ=0.000000D+00 E=-5.175519D-02
MO Center= 2.6D-01, 2.9D-14, -2.4D-14, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.922150 1 K px 7 0.600152 1 K s
57 0.588505 2 Cl s 8 -0.539397 1 K s
64 -0.531985 2 Cl s 28 -0.363770 1 K px
15 0.336263 1 K s 65 0.282017 2 Cl px
46 -0.221169 1 K dxx 74 -0.169603 2 Cl px
Vector 32 Occ=0.000000D+00 E=-3.527551D-02
MO Center= -2.1D+00, 2.6D-14, -5.8D-14, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.744827 1 K s 7 -3.299964 1 K s
15 -1.622209 1 K s 28 -0.728682 1 K px
65 -0.502736 2 Cl px 64 0.407102 2 Cl s
31 0.287672 1 K px 6 0.204416 1 K s
5 0.139582 1 K s 51 0.127093 1 K dzz
Vector 33 Occ=0.000000D+00 E=-2.910412D-02
MO Center= 9.1D-01, -6.0D-14, 4.9D-15, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.296839 2 Cl py 29 -0.741339 1 K py
17 -0.685652 1 K py 32 0.567779 1 K py
75 -0.446384 2 Cl py 47 -0.437938 1 K dxy
67 -0.176154 2 Cl pz 35 -0.148746 1 K dxy
41 -0.137982 1 K dxy 84 0.115122 2 Cl dxy
Vector 34 Occ=0.000000D+00 E=-2.909212D-02
MO Center= 8.7D-01, 5.5D-15, 3.6D-14, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.286096 2 Cl pz 30 -0.753323 1 K pz
18 -0.706286 1 K pz 33 0.600382 1 K pz
76 -0.451005 2 Cl pz 48 -0.425753 1 K dxz
66 0.157949 2 Cl py 36 -0.143664 1 K dxz
42 -0.132874 1 K dxz 73 -0.112194 2 Cl pz
Vector 35 Occ=0.000000D+00 E=-2.498580D-02
MO Center= 1.4D+00, 1.2D-14, 6.1D-15, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.363351 2 Cl px 64 0.976164 2 Cl s
7 0.924680 1 K s 31 -0.836003 1 K px
8 -0.730999 1 K s 57 -0.597966 2 Cl s
74 -0.555597 2 Cl px 46 -0.366644 1 K dxx
28 0.282179 1 K px 15 -0.205490 1 K s
Vector 36 Occ=0.000000D+00 E=-1.766910D-02
MO Center= -1.4D+00, -1.2D-14, 8.4D-15, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.591135 1 K py 33 -1.058079 1 K pz
17 -0.831090 1 K py 29 -0.775961 1 K py
66 -0.731503 2 Cl py 18 0.552715 1 K pz
30 0.515953 1 K pz 67 0.486527 2 Cl pz
75 0.264082 2 Cl py 47 0.256337 1 K dxy
Vector 37 Occ=0.000000D+00 E=-1.677274D-02
MO Center= -1.4D+00, -3.0D-15, -4.7D-15, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.577940 1 K pz 32 1.049449 1 K py
18 -0.804603 1 K pz 67 -0.774409 2 Cl pz
30 -0.756062 1 K pz 17 -0.535075 1 K py
66 -0.514932 2 Cl py 29 -0.502894 1 K py
76 0.286408 2 Cl pz 48 0.263540 1 K dxz
Vector 38 Occ=0.000000D+00 E=-1.550584D-02
MO Center= -2.4D+00, -2.3D-15, -2.2D-14, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.065842 1 K px 28 -1.707790 1 K px
16 -1.041460 1 K px 57 0.383359 2 Cl s
8 -0.293173 1 K s 15 0.211410 1 K s
65 -0.207888 2 Cl px 46 -0.204560 1 K dxx
74 -0.200872 2 Cl px 22 0.147037 1 K px
Vector 39 Occ=0.000000D+00 E= 9.072480D-03
MO Center= 8.4D-01, 1.8D-14, 3.3D-14, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.935511 2 Cl s 65 -2.430689 2 Cl px
57 -2.330190 2 Cl s 28 -2.096949 1 K px
8 -1.703510 1 K s 7 -1.193218 1 K s
46 -0.596155 1 K dxx 15 0.530774 1 K s
56 0.498342 2 Cl s 86 0.470257 2 Cl dyy
Vector 40 Occ=0.000000D+00 E= 1.076051D-01
MO Center= -1.6D+00, 2.2D-15, 1.9D-16, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.123382 1 K s 8 -5.409905 1 K s
49 -2.327981 1 K dyy 51 -2.327676 1 K dzz
46 -2.165790 1 K dxx 5 -1.182852 1 K s
64 -1.067714 2 Cl s 65 1.003160 2 Cl px
6 0.950170 1 K s 43 -0.926480 1 K dyy
Vector 41 Occ=0.000000D+00 E= 2.375864D-01
MO Center= 1.8D-01, -6.9D-16, 4.8D-16, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.890722 2 Cl dxy 41 0.637068 1 K dxy
47 -0.628726 1 K dxy 85 -0.595676 2 Cl dxz
35 0.436910 1 K dxy 42 -0.426041 1 K dxz
48 0.420464 1 K dxz 36 -0.292185 1 K dxz
78 0.222748 2 Cl dxy 79 -0.148964 2 Cl dxz
Vector 42 Occ=0.000000D+00 E= 2.396260D-01
MO Center= 1.2D-01, 1.5D-16, 3.6D-16, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.873688 2 Cl dxz 42 0.649522 1 K dxz
48 -0.652187 1 K dxz 84 0.584281 2 Cl dxy
36 0.444732 1 K dxz 41 0.434371 1 K dxy
47 -0.436153 1 K dxy 35 0.297417 1 K dxy
79 0.216075 2 Cl dxz 78 0.144500 2 Cl dxy
Vector 43 Occ=0.000000D+00 E= 2.662751D-01
MO Center= 2.9D-01, 2.8D-16, 2.7D-16, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.526217 2 Cl dyy 88 -0.526209 2 Cl dzz
87 0.434862 2 Cl dyz 49 0.398004 1 K dyy
51 -0.397991 1 K dzz 43 -0.335771 1 K dyy
45 0.335774 1 K dzz 50 0.328893 1 K dyz
44 -0.277472 1 K dyz 37 -0.225022 1 K dyy
Vector 44 Occ=0.000000D+00 E= 2.677308D-01
MO Center= 2.3D-01, -2.3D-16, -9.9D-16, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.953066 2 Cl dyz 50 0.790996 1 K dyz
44 -0.663051 1 K dyz 38 -0.444784 1 K dyz
74 0.371634 2 Cl px 65 -0.361001 2 Cl px
49 -0.350397 1 K dyy 7 0.302329 1 K s
86 -0.291620 2 Cl dyy 81 0.234855 2 Cl dyz
Vector 45 Occ=0.000000D+00 E= 2.760211D-01
MO Center= 6.0D-01, -2.9D-17, 2.2D-16, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.177546 2 Cl px 65 -1.021783 2 Cl px
7 0.860090 1 K s 51 -0.617479 1 K dzz
83 0.616710 2 Cl dxx 8 -0.573912 1 K s
40 -0.478173 1 K dxx 49 -0.451082 1 K dyy
50 -0.402655 1 K dyz 71 -0.395306 2 Cl px
Vector 46 Occ=0.000000D+00 E= 2.959226D-01
MO Center= -1.5D-01, -1.7D-15, -4.2D-16, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.498085 1 K dyy 51 -0.498074 1 K dzz
86 -0.468158 2 Cl dyy 88 0.468161 2 Cl dzz
50 0.411623 1 K dyz 87 -0.386877 2 Cl dyz
43 -0.371471 1 K dyy 45 0.371474 1 K dzz
44 -0.306992 1 K dyz 37 -0.254787 1 K dyy
Vector 47 Occ=0.000000D+00 E= 2.983711D-01
MO Center= 1.4D-01, -1.6D-15, -9.3D-17, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.014697 2 Cl dyz 50 -0.915031 1 K dyz
44 0.676096 1 K dyz 38 0.464737 1 K dyz
74 -0.267904 2 Cl px 49 0.259767 1 K dyy
81 0.257910 2 Cl dyz 86 -0.218082 2 Cl dyy
88 0.201198 2 Cl dzz 57 0.187774 2 Cl s
Vector 48 Occ=0.000000D+00 E= 3.136433D-01
MO Center= 1.6D+00, -3.6D-15, 3.7D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.949233 2 Cl py 66 -1.294953 2 Cl py
76 -1.300484 2 Cl pz 67 0.863987 2 Cl pz
72 -0.864927 2 Cl py 73 0.577020 2 Cl pz
32 0.256102 1 K py 59 0.179506 2 Cl py
33 -0.170870 1 K pz 84 0.161654 2 Cl dxy
Vector 49 Occ=0.000000D+00 E= 3.156381D-01
MO Center= 1.6D+00, -1.2D-14, -2.0D-14, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.942505 2 Cl pz 75 1.295950 2 Cl py
67 -1.284673 2 Cl pz 73 -0.883238 2 Cl pz
66 -0.857052 2 Cl py 72 -0.589296 2 Cl py
33 0.255407 1 K pz 60 0.185392 2 Cl pz
32 0.170391 1 K py 85 0.159672 2 Cl dxz
Vector 50 Occ=0.000000D+00 E= 3.170298D-01
MO Center= 9.7D-01, -1.0D-14, 5.3D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.244833 2 Cl px 65 -1.077307 2 Cl px
28 1.027015 1 K px 71 -0.893084 2 Cl px
7 -0.835469 1 K s 46 0.663993 1 K dxx
25 -0.590090 1 K px 31 -0.509270 1 K px
22 0.482442 1 K px 64 -0.388932 2 Cl s
Vector 51 Occ=0.000000D+00 E= 3.609629D-01
MO Center= 1.1D+00, 9.8D-15, 2.1D-14, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.636712 2 Cl s 56 -4.105665 2 Cl s
64 -2.759970 2 Cl s 83 -2.465478 2 Cl dxx
86 -2.349479 2 Cl dyy 88 -2.358022 2 Cl dzz
8 0.870409 1 K s 31 0.760876 1 K px
65 0.492238 2 Cl px 74 -0.421427 2 Cl px
Vector 52 Occ=0.000000D+00 E= 3.620020D-01
MO Center= -1.2D-01, 1.6D-14, -1.1D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.125780 1 K dxy 84 0.889511 2 Cl dxy
48 -0.752834 1 K dxz 41 -0.630633 1 K dxy
85 -0.594836 2 Cl dxz 35 -0.434443 1 K dxy
42 0.421719 1 K dxz 36 0.290523 1 K dxz
75 -0.263575 2 Cl py 78 0.236717 2 Cl dxy
Vector 53 Occ=0.000000D+00 E= 3.629509D-01
MO Center= -6.4D-02, 6.7D-16, 1.2D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.109904 1 K dxz 85 0.909573 2 Cl dxz
47 0.742215 1 K dxy 42 -0.619476 1 K dxz
84 0.608250 2 Cl dxy 36 -0.426871 1 K dxz
41 -0.414256 1 K dxy 35 -0.285456 1 K dxy
76 -0.252691 2 Cl pz 79 0.239896 2 Cl dxz
Vector 54 Occ=0.000000D+00 E= 4.351425D-01
MO Center= -7.5D-01, 5.5D-17, 5.5D-16, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.830820 1 K s 64 -2.389902 2 Cl s
28 2.197353 1 K px 65 1.427442 2 Cl px
46 1.125911 1 K dxx 49 -0.851522 1 K dyy
51 -0.852197 1 K dzz 40 -0.547886 1 K dxx
25 -0.541734 1 K px 83 -0.536741 2 Cl dxx
Vector 55 Occ=0.000000D+00 E= 5.159185D-01
MO Center= -1.5D+00, 2.8D-16, 7.6D-16, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.517700 1 K pz 24 -1.100536 1 K pz
26 1.015556 1 K py 30 -0.864290 1 K pz
23 -0.736415 1 K py 29 -0.578331 1 K py
33 0.516478 1 K pz 32 0.345596 1 K py
14 0.181632 1 K pz 18 -0.159558 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.167219D-01
MO Center= -1.5D+00, -5.7D-16, 5.8D-17, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.517675 1 K py 23 -1.100288 1 K py
27 -1.015539 1 K pz 29 -0.863978 1 K py
24 0.736249 1 K pz 30 0.578125 1 K pz
32 0.515793 1 K py 33 -0.345139 1 K pz
13 0.181633 1 K py 17 -0.159356 1 K py
Vector 57 Occ=0.000000D+00 E= 6.269413D-01
MO Center= -5.1D-01, 3.4D-16, 8.6D-17, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.638338 2 Cl s 25 -1.649541 1 K px
74 -1.386481 2 Cl px 22 1.164331 1 K px
56 -1.111722 2 Cl s 65 0.816196 2 Cl px
88 -0.788049 2 Cl dzz 86 -0.784128 2 Cl dyy
46 -0.705173 1 K dxx 7 0.663196 1 K s
Vector 58 Occ=0.000000D+00 E= 8.982414D-01
MO Center= -1.5D+00, 9.1D-16, 7.5D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.037943 1 K s 7 -2.624288 1 K s
5 -2.095526 1 K s 40 -1.652404 1 K dxx
43 -1.621499 1 K dyy 45 -1.621626 1 K dzz
46 1.205667 1 K dxx 8 1.025231 1 K s
49 0.959105 1 K dyy 51 0.958720 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.508990D+00
MO Center= 1.5D+00, 3.1D-15, 3.2D-16, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.477383 2 Cl s 83 -4.294116 2 Cl dxx
86 -4.309544 2 Cl dyy 88 -4.310477 2 Cl dzz
64 -1.769567 2 Cl s 55 -1.504881 2 Cl s
56 -0.771324 2 Cl s 80 -0.767291 2 Cl dyy
82 -0.765005 2 Cl dzz 77 -0.714313 2 Cl dxx
Vector 60 Occ=0.000000D+00 E= 1.768006D+00
MO Center= -1.5D+00, 7.7D-17, 8.2D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.114501 1 K dyy 45 1.114620 1 K dzz
37 1.040025 1 K dyy 39 -1.040263 1 K dzz
44 -0.592902 1 K dyz 38 0.553316 1 K dyz
49 0.341294 1 K dyy 51 -0.341392 1 K dzz
50 0.181581 1 K dyz 80 -0.029515 2 Cl dyy
Vector 61 Occ=0.000000D+00 E= 1.768007D+00
MO Center= -1.5D+00, 3.6D-17, 1.1D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.229133 1 K dyz 38 2.080297 1 K dyz
50 0.682693 1 K dyz 43 0.296016 1 K dyy
45 -0.296893 1 K dzz 39 0.277562 1 K dzz
37 -0.275759 1 K dyy 51 0.091164 1 K dzz
49 -0.090420 1 K dyy 81 -0.058706 2 Cl dyz
Vector 62 Occ=0.000000D+00 E= 1.782171D+00
MO Center= -1.4D+00, 8.6D-17, 1.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.925989 1 K dxz 36 1.778205 1 K dxz
41 -1.288052 1 K dxy 35 1.189218 1 K dxy
48 0.645033 1 K dxz 47 0.431381 1 K dxy
79 0.167643 2 Cl dxz 78 0.112115 2 Cl dxy
73 0.079490 2 Cl pz 70 -0.078766 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.782726D+00
MO Center= -1.4D+00, -1.4D-17, 1.4D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.926576 1 K dxy 35 1.778312 1 K dxy
42 1.288444 1 K dxz 36 -1.189289 1 K dxz
47 0.645735 1 K dxy 48 -0.431851 1 K dxz
78 0.165338 2 Cl dxy 79 -0.110574 2 Cl dxz
72 0.080420 2 Cl py 69 -0.079226 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.846628D+00
MO Center= -1.3D+00, 2.1D-16, -3.3D-17, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.707267 2 Cl s 40 -1.515414 1 K dxx
34 1.202866 1 K dxx 64 -1.012244 2 Cl s
7 0.932791 1 K s 28 0.651051 1 K px
83 -0.648813 2 Cl dxx 37 -0.626967 1 K dyy
39 -0.625632 1 K dzz 46 0.622418 1 K dxx
Vector 65 Occ=0.000000D+00 E= 2.060426D+00
MO Center= 1.6D+00, -1.2D-16, -1.2D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.760430 2 Cl pz 70 1.634255 2 Cl pz
72 -1.177899 2 Cl py 69 1.093473 2 Cl py
76 1.071359 2 Cl pz 75 0.716842 2 Cl py
60 -0.642033 2 Cl pz 67 -0.524346 2 Cl pz
59 -0.429581 2 Cl py 66 -0.350837 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.061104D+00
MO Center= 1.6D+00, -3.8D-16, 1.4D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.765673 2 Cl py 69 1.633635 2 Cl py
73 1.181404 2 Cl pz 70 -1.093059 2 Cl pz
75 1.075385 2 Cl py 76 -0.719536 2 Cl pz
59 -0.640026 2 Cl py 66 -0.526171 2 Cl py
60 0.428240 2 Cl pz 67 0.352060 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.091306D+00
MO Center= 1.4D+00, 2.0D-17, 7.3D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.102286 2 Cl px 68 -1.889195 2 Cl px
57 1.412354 2 Cl s 74 -1.361501 2 Cl px
65 0.974501 2 Cl px 58 0.732135 2 Cl px
64 -0.709140 2 Cl s 83 -0.595958 2 Cl dxx
7 0.562560 1 K s 6 -0.461378 1 K s
Vector 68 Occ=0.000000D+00 E= 2.137518D+00
MO Center= 1.6D+00, -8.4D-16, -2.1D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.882544 2 Cl dyy 82 -0.882543 2 Cl dzz
81 0.729430 2 Cl dyz 86 -0.561465 2 Cl dyy
88 0.561465 2 Cl dzz 87 -0.464056 2 Cl dyz
43 -0.043123 1 K dyy 45 0.043123 1 K dzz
44 -0.035641 1 K dyz 37 0.032683 1 K dyy
Vector 69 Occ=0.000000D+00 E= 2.139628D+00
MO Center= 1.6D+00, -7.3D-16, 1.9D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.764370 2 Cl dyz 87 -1.122566 2 Cl dyz
82 0.380638 2 Cl dzz 80 -0.348496 2 Cl dyy
88 -0.236352 2 Cl dzz 86 0.227554 2 Cl dyy
44 -0.085793 1 K dyz 38 0.064964 1 K dyz
50 0.059522 1 K dyz 71 0.043657 2 Cl px
Vector 70 Occ=0.000000D+00 E= 2.162758D+00
MO Center= 1.6D+00, -3.0D-16, -4.4D-16, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.578207 2 Cl dxz 78 1.055461 2 Cl dxy
85 -1.046566 2 Cl dxz 84 -0.699915 2 Cl dxy
42 0.271499 1 K dxz 48 -0.253417 1 K dxz
36 -0.192996 1 K dxz 41 0.181571 1 K dxy
47 -0.169478 1 K dxy 73 -0.131505 2 Cl pz
Vector 71 Occ=0.000000D+00 E= 2.169186D+00
MO Center= 1.6D+00, 2.2D-16, -2.8D-16, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.578051 2 Cl dxy 79 -1.055357 2 Cl dxz
84 -1.048669 2 Cl dxy 85 0.701322 2 Cl dxz
41 0.268895 1 K dxy 47 -0.252692 1 K dxy
35 -0.190550 1 K dxy 42 -0.179830 1 K dxz
48 0.168994 1 K dxz 72 -0.129521 2 Cl py
Vector 72 Occ=0.000000D+00 E= 2.241518D+00
MO Center= 1.7D+00, -3.6D-16, 1.0D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.078216 2 Cl dxx 57 -0.975315 2 Cl s
86 0.700148 2 Cl dyy 74 0.690920 2 Cl px
88 0.688191 2 Cl dzz 71 -0.661945 2 Cl px
68 0.535755 2 Cl px 80 -0.523863 2 Cl dyy
82 -0.505805 2 Cl dzz 83 -0.478689 2 Cl dxx
Vector 73 Occ=0.000000D+00 E= 3.549986D+00
MO Center= -1.5D+00, -1.2D-15, -2.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.099845 1 K pz 21 -1.823337 1 K pz
23 1.404620 1 K py 20 -1.219659 1 K py
27 -0.992811 1 K pz 26 -0.664107 1 K py
14 0.526248 1 K pz 13 0.352016 1 K py
30 0.300815 1 K pz 29 0.201220 1 K py
Vector 74 Occ=0.000000D+00 E= 3.550380D+00
MO Center= -1.5D+00, 3.2D-15, -2.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.099954 1 K py 20 -1.823324 1 K py
24 -1.404692 1 K pz 21 1.219651 1 K pz
26 -0.992936 1 K py 27 0.664191 1 K pz
13 0.526224 1 K py 14 -0.352000 1 K pz
29 0.300808 1 K py 30 -0.201215 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.611582D+00
MO Center= -1.4D+00, -7.7D-17, -1.9D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.595174 1 K px 19 -2.203795 1 K px
25 -1.291366 1 K px 57 0.836470 2 Cl s
12 0.629683 1 K px 7 0.367889 1 K s
28 0.365309 1 K px 86 -0.331211 2 Cl dyy
88 -0.331142 2 Cl dzz 74 -0.328033 2 Cl px
Vector 76 Occ=0.000000D+00 E= 4.253532D+00
MO Center= 1.6D+00, 4.2D-16, -1.5D-17, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.726473 2 Cl s 56 7.404746 2 Cl s
86 -3.774197 2 Cl dyy 88 -3.774483 2 Cl dzz
83 -3.750880 2 Cl dxx 55 -3.649713 2 Cl s
77 -3.176160 2 Cl dxx 80 -3.160732 2 Cl dyy
82 -3.159565 2 Cl dzz 64 -1.062571 2 Cl s
Vector 77 Occ=0.000000D+00 E= 4.357428D+00
MO Center= -1.5D+00, -1.5D-15, 5.2D-15, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.325064 1 K s 5 -23.307321 1 K s
40 -9.677893 1 K dxx 43 -9.646855 1 K dyy
45 -9.646803 1 K dzz 4 1.798236 1 K s
34 0.874740 1 K dxx 37 0.860423 1 K dyy
39 0.860382 1 K dzz 3 0.396945 1 K s
Vector 78 Occ=0.000000D+00 E= 1.406324D+01
MO Center= 1.6D+00, 1.0D-16, 1.3D-17, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.058907 2 Cl s 57 3.766916 2 Cl s
54 -3.139112 2 Cl s 77 -2.541621 2 Cl dxx
80 -2.538714 2 Cl dyy 82 -2.539152 2 Cl dzz
83 -1.705975 2 Cl dxx 86 -1.713397 2 Cl dyy
88 -1.713317 2 Cl dzz 55 1.424660 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646617D+01
MO Center= -1.5D+00, 4.6D-17, 5.1D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.119067 1 K s 5 -18.597819 1 K s
4 5.952447 1 K s 40 -5.518086 1 K dxx
43 -5.510620 1 K dyy 45 -5.510619 1 K dzz
3 -3.121632 1 K s 34 1.822206 1 K dxx
37 1.819313 1 K dyy 39 1.819311 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.002065D+01
MO Center= -1.5D+00, -6.6D-17, -8.9D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.235852 1 K s 5 -48.790930 1 K s
40 -46.667685 1 K dxx 43 -46.725737 1 K dyy
45 -46.725741 1 K dzz 34 -26.227186 1 K dxx
37 -26.203622 1 K dyy 39 -26.203619 1 K dzz
3 -5.388043 1 K s 7 4.947032 1 K s
Vector 81 Occ=0.000000D+00 E= 2.556918D+01
MO Center= 1.6D+00, -2.1D-16, -3.3D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.858543 2 Cl pz 60 2.830300 2 Cl pz
70 -2.007118 2 Cl pz 62 1.911721 2 Cl py
59 1.892833 2 Cl py 69 -1.342309 2 Cl py
73 1.041013 2 Cl pz 72 0.696203 2 Cl py
76 -0.505279 2 Cl pz 75 -0.337918 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.558245D+01
MO Center= 1.6D+00, -3.2D-16, 2.2D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.858481 2 Cl py 59 2.830091 2 Cl py
69 -2.006581 2 Cl py 63 -1.911679 2 Cl pz
60 -1.892693 2 Cl pz 70 1.341950 2 Cl pz
72 1.040762 2 Cl py 73 -0.696035 2 Cl pz
75 -0.505118 2 Cl py 76 0.337810 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.570238D+01
MO Center= 1.6D+00, 1.1D-17, -3.7D-18, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.229965 1 K s 61 3.448186 2 Cl px
58 3.417714 2 Cl px 68 -2.441981 2 Cl px
5 -2.086289 1 K s 40 -1.841313 1 K dxx
43 -1.791851 1 K dyy 45 -1.791851 1 K dzz
71 1.303901 2 Cl px 37 -0.915910 1 K dyy
Vector 84 Occ=0.000000D+00 E= 9.367357D+01
MO Center= -1.5D+00, 3.3D-17, 3.8D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929549 1 K pz 14 -0.640618 1 K pz
10 0.621729 1 K py 21 0.526870 1 K pz
13 -0.428477 1 K py 24 -0.384867 1 K pz
20 0.352397 1 K py 23 -0.257418 1 K py
27 0.159642 1 K pz 26 0.106776 1 K py
Vector 85 Occ=0.000000D+00 E= 9.367359D+01
MO Center= -1.5D+00, 8.7D-17, -5.4D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929549 1 K py 13 -0.640618 1 K py
11 -0.621729 1 K pz 20 0.526872 1 K py
14 0.428478 1 K pz 23 -0.384868 1 K py
21 -0.352398 1 K pz 24 0.257419 1 K pz
26 0.159643 1 K py 27 -0.106777 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.370727D+01
MO Center= -1.5D+00, 7.5D-18, 1.3D-18, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118441 1 K px 12 -0.771788 1 K px
19 0.639373 1 K px 22 -0.475335 1 K px
25 0.205495 1 K px 57 -0.101411 2 Cl s
28 -0.067216 1 K px 7 -0.062729 1 K s
74 0.046779 2 Cl px 65 -0.043570 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208294D+02
MO Center= 1.6D+00, 8.8D-18, -1.0D-18, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978314 2 Cl s 54 -1.762615 2 Cl s
52 -1.555125 2 Cl s 56 1.134033 2 Cl s
57 0.845571 2 Cl s 55 0.797756 2 Cl s
77 -0.602311 2 Cl dxx 80 -0.601748 2 Cl dyy
82 -0.601753 2 Cl dzz 83 -0.379420 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937522D+02
MO Center= -1.5D+00, 1.0D-17, 6.8D-19, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.187265 1 K s 40 -4.656309 1 K dxx
43 -4.665630 1 K dyy 45 -4.665630 1 K dzz
34 -3.810882 1 K dxx 37 -3.807277 1 K dyy
39 -3.807277 1 K dzz 4 -1.917676 1 K s
2 -1.846570 1 K s 5 -1.718737 1 K s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 19 20
overlap 1.000 0.936 1.000 1.000 0.937 0.996 1.000 1.000 1.000 0.997
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 0.999 0.996 1.000 1.000 1.000 0.998 0.999 0.995 0.996
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 37 36 38 39 40
overlap 0.999 0.999 0.883 0.895 1.000 0.989 1.000 0.999 0.998 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 44 43 41 45 46 47 49 48 50
overlap 0.983 0.648 0.893 1.000 0.733 0.893 0.825 0.997 1.000 0.993
alpha 51 52 53 54 55 56 57 58 59 60
beta 53 51 52 54 55 56 57 58 59 60
overlap 0.984 1.000 1.000 0.997 1.000 1.000 0.999 1.000 0.999 0.997
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 69 68 70
overlap 0.997 1.000 1.000 1.000 1.000 1.000 0.980 0.971 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 0.991 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88
beta 81 82 83 84 85 86 87 88
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
center of mass
--------------
x = -0.01466568 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 624.563033093985 0.000000000000
0.000000000000 0.000000000000 624.563033093985
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -17.000000 36.000000
1 1 0 0 -2.345989 -2.342567 0.683999 -0.687421
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 0.000000 -0.000000 0.000000 0.000000
2 2 0 0 -6.869646 -160.370433 -150.580110 304.080896
2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000
2 1 0 1 0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -15.765367 -8.465804 -7.299563 0.000000
2 0 1 1 0.772806 -0.005999 0.778805 0.000000
2 0 0 2 -15.126635 -8.470762 -6.655873 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.768138 0.000000 0.000000 0.004366 0.000000 0.000000
2 Cl 3.053365 0.000000 0.000000 -0.004366 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 1.01 |
----------------------------------------
| WALL | 0.01 | 1.19 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -1059.93608916 -5.4D-03 0.00437 0.00437 0.15354 0.26594 38.6
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 3.08061 -0.00437
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
Time after variat. SCF: 39.9
Time prior to 1st pass: 39.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253836
Stack Space remaining (MW): 62.26 62258348
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1059.9365951694 -1.11D+03 1.92D-04 5.73D-05 40.7
1.85D-04 5.57D-05
d= 0,ls=0.0,diis 2 -1059.9366357300 -4.06D-05 3.38D-05 8.93D-06 41.4
2.95D-05 7.43D-06
d= 0,ls=0.0,diis 3 -1059.9366393607 -3.63D-06 1.09D-05 1.31D-06 42.1
1.00D-05 1.11D-06
d= 0,ls=0.0,diis 4 -1059.9366399891 -6.28D-07 6.90D-07 1.16D-08 42.9
7.21D-07 1.16D-08
Total DFT energy = -1059.936639989051
One electron energy = -1559.934716649277
Coulomb energy = 507.611421373132
Exchange-Corr. energy = -61.519790039098
Nuclear repulsion energy = 53.906445326192
Numeric. integr. density = 34.999999960852
Total iterative time = 3.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300033D+02
MO Center= -1.5D+00, 7.4D-18, 1.8D-20, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121037 1 K s 5 0.054331 1 K s
3 0.035868 1 K s 40 0.030306 1 K dxx
43 0.030323 1 K dyy 45 0.030323 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017763D+02
MO Center= 1.7D+00, -2.8D-17, 2.7D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653940 2 Cl s 52 0.411620 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342085D+01
MO Center= -1.5D+00, 4.8D-16, 3.0D-16, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560615 1 K s 3 0.528590 1 K s
2 -0.336805 1 K s 6 -0.223346 1 K s
5 0.172456 1 K s 1 -0.119986 1 K s
40 0.054708 1 K dxx 43 0.054781 1 K dyy
45 0.054781 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076645D+01
MO Center= -1.5D+00, -1.8D-15, -2.7D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761517 1 K pz 13 0.509289 1 K py
11 0.081881 1 K pz 21 0.064946 1 K pz
10 0.054761 1 K py 20 0.043435 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076641D+01
MO Center= -1.5D+00, -4.7D-16, 3.3D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761519 1 K py 14 -0.509289 1 K pz
10 0.081882 1 K py 20 0.064943 1 K py
11 -0.054761 1 K pz 21 -0.043433 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076623D+01
MO Center= -1.5D+00, 1.9D-15, 2.1D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916130 1 K px 9 0.098507 1 K px
19 0.078136 1 K px
Vector 7 Occ=1.000000D+00 E=-9.686463D+00
MO Center= 1.7D+00, 1.0D-15, 1.9D-15, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.612107 2 Cl s 54 0.501404 2 Cl s
53 -0.327393 2 Cl s 52 -0.121807 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.461899D+00
MO Center= 1.7D+00, -1.1D-15, -1.7D-15, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025329 2 Cl pz 59 0.685710 2 Cl py
63 0.277248 2 Cl pz 62 0.185415 2 Cl py
70 0.044086 2 Cl pz 69 0.029484 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.439041D+00
MO Center= 1.7D+00, 9.7D-16, -7.1D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234107 2 Cl px 61 0.333561 2 Cl px
68 0.051761 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.438139D+00
MO Center= 1.7D+00, -7.8D-16, 5.1D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025886 2 Cl py 60 -0.686083 2 Cl pz
62 0.277274 2 Cl py 63 -0.185433 2 Cl pz
69 0.042951 2 Cl py 70 -0.028724 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.593501D+00
MO Center= -1.5D+00, 3.8D-17, 1.2D-15, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890683 1 K s 5 0.510686 1 K s
4 -0.430475 1 K s 3 -0.276586 1 K s
2 0.122996 1 K s 40 -0.066373 1 K dxx
43 -0.065746 1 K dyy 45 -0.065684 1 K dzz
1 0.041527 1 K s 34 -0.027124 1 K dxx
Vector 12 Occ=1.000000D+00 E=-1.021339D+00
MO Center= 1.6D+00, -6.1D-17, 3.9D-16, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.744541 2 Cl s 55 -0.415486 2 Cl s
57 0.327291 2 Cl s 54 -0.227272 2 Cl s
53 0.111333 2 Cl s 88 0.073108 2 Cl dzz
86 0.057900 2 Cl dyy 22 0.053169 1 K px
83 0.053006 2 Cl dxx 25 0.038649 1 K px
Vector 13 Occ=1.000000D+00 E=-9.602374D-01
MO Center= -1.5D+00, -5.6D-16, -1.3D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.451969 1 K pz 23 0.302266 1 K py
27 0.292127 1 K pz 14 -0.264791 1 K pz
21 0.217996 1 K pz 26 0.195368 1 K py
13 -0.177086 1 K py 20 0.145790 1 K py
11 -0.026357 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.599057D-01
MO Center= -1.5D+00, 5.7D-16, -4.2D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452151 1 K py 24 -0.302387 1 K pz
26 0.291928 1 K py 13 -0.264838 1 K py
20 0.218038 1 K py 27 -0.195235 1 K pz
14 0.177117 1 K pz 21 -0.145819 1 K pz
10 -0.026362 1 K py
Vector 15 Occ=1.000000D+00 E=-9.585557D-01
MO Center= -1.5D+00, 1.3D-15, -1.1D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.541011 1 K px 25 0.348072 1 K px
12 -0.316699 1 K px 19 0.260802 1 K px
56 -0.098668 2 Cl s 55 0.052057 2 Cl s
57 -0.032176 2 Cl s 9 -0.031525 1 K px
54 0.028190 2 Cl s 28 0.025442 1 K px
Vector 16 Occ=1.000000D+00 E=-5.788632D-01
MO Center= 1.6D+00, 5.0D-17, -2.6D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.505213 2 Cl pz 72 0.337872 2 Cl py
60 -0.305092 2 Cl pz 76 0.270422 2 Cl pz
70 0.230787 2 Cl pz 59 -0.204036 2 Cl py
75 0.180851 2 Cl py 69 0.154344 2 Cl py
63 -0.075423 2 Cl pz 62 -0.050441 2 Cl py
Vector 17 Occ=1.000000D+00 E=-5.331750D-01
MO Center= 1.6D+00, -1.2D-15, 2.3D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.575977 2 Cl px 74 0.360325 2 Cl px
58 -0.354499 2 Cl px 68 0.268893 2 Cl px
57 -0.088668 2 Cl s 61 -0.087153 2 Cl px
65 -0.086480 2 Cl px 56 0.074338 2 Cl s
7 -0.056433 1 K s 22 0.053107 1 K px
Vector 18 Occ=1.000000D+00 E=-5.236716D-01
MO Center= 1.6D+00, -4.0D-15, 2.5D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.486584 2 Cl py 73 -0.325413 2 Cl pz
59 -0.298425 2 Cl py 75 0.294350 2 Cl py
69 0.227254 2 Cl py 60 0.199578 2 Cl pz
76 -0.196853 2 Cl pz 70 -0.151981 2 Cl pz
62 -0.073368 2 Cl py 63 0.049067 2 Cl pz
Vector 19 Occ=0.000000D+00 E=-2.079182D-01
MO Center= -1.7D+00, -3.1D-14, 2.2D-14, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.630537 1 K s 6 -0.450673 1 K s
51 0.163604 1 K dzz 49 0.160614 1 K dyy
57 -0.125776 2 Cl s 4 0.122666 1 K s
8 0.122939 1 K s 46 0.111852 1 K dxx
5 -0.104015 1 K s 56 -0.088564 2 Cl s
Vector 20 Occ=0.000000D+00 E=-1.341744D-01
MO Center= -1.3D+00, 3.3D-13, 4.9D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.650349 1 K pz 29 0.435491 1 K py
33 0.210666 1 K pz 24 -0.154323 1 K pz
32 0.141073 1 K py 23 -0.103339 1 K py
73 -0.078630 2 Cl pz 48 0.072020 1 K dxz
14 0.061417 1 K pz 67 0.058642 2 Cl pz
Vector 21 Occ=0.000000D+00 E=-1.322759D-01
MO Center= -1.5D+00, -1.9D-12, 1.3D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.652828 1 K py 30 -0.437165 1 K pz
32 0.224650 1 K py 23 -0.154831 1 K py
33 -0.150432 1 K pz 24 0.103682 1 K pz
72 -0.073311 2 Cl py 13 0.061534 1 K py
20 -0.052667 1 K py 73 0.049098 2 Cl pz
Vector 22 Occ=0.000000D+00 E=-1.314897D-01
MO Center= -1.3D+00, 1.7D-12, -1.6D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.616595 1 K px 31 0.400226 1 K px
57 -0.275839 2 Cl s 46 -0.253635 1 K dxx
8 0.189672 1 K s 64 0.164332 2 Cl s
56 -0.152352 2 Cl s 22 -0.144502 1 K px
55 0.078210 2 Cl s 40 -0.073154 1 K dxx
Vector 23 Occ=0.000000D+00 E=-1.042170D-01
MO Center= -1.4D+00, -1.1D-13, -1.7D-13, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.970682 1 K dxz 47 0.649108 1 K dxy
36 0.352578 1 K dxz 42 0.342672 1 K dxz
67 0.302016 2 Cl pz 35 0.235774 1 K dxy
41 0.229149 1 K dxy 66 0.201950 2 Cl py
33 -0.141417 1 K pz 76 -0.126920 2 Cl pz
Vector 24 Occ=0.000000D+00 E=-1.017254D-01
MO Center= -1.3D+00, 1.5D-14, -1.0D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.980489 1 K dxy 48 -0.655662 1 K dxz
35 0.358821 1 K dxy 41 0.349697 1 K dxy
66 0.295150 2 Cl py 36 -0.239947 1 K dxz
42 -0.233846 1 K dxz 67 -0.197378 2 Cl pz
75 -0.144445 2 Cl py 32 -0.117766 1 K py
Vector 25 Occ=0.000000D+00 E=-9.658595D-02
MO Center= -1.5D+00, 8.4D-15, 3.8D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.173089 1 K dyz 38 0.430065 1 K dyz
44 0.420961 1 K dyz 51 0.252686 1 K dzz
49 -0.214285 1 K dyy 64 -0.112862 2 Cl s
7 0.100191 1 K s 39 0.095536 1 K dzz
57 0.093352 2 Cl s 45 0.091500 1 K dzz
Vector 26 Occ=0.000000D+00 E=-9.657824D-02
MO Center= -1.5D+00, -3.6D-15, 9.1D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.589725 1 K dyy 51 -0.590240 1 K dzz
50 0.469924 1 K dyz 37 0.216157 1 K dyy
39 -0.216423 1 K dzz 43 0.211596 1 K dyy
45 -0.211803 1 K dzz 38 0.172276 1 K dyz
44 0.168619 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.477105D-02
MO Center= -4.2D-02, -4.0D-15, 1.9D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.097350 2 Cl s 7 -0.914760 1 K s
57 -0.880701 2 Cl s 46 0.550658 1 K dxx
28 -0.418190 1 K px 8 0.266935 1 K s
40 0.224847 1 K dxx 49 -0.212814 1 K dyy
15 0.201769 1 K s 34 0.200967 1 K dxx
Vector 28 Occ=0.000000D+00 E=-7.590896D-02
MO Center= -2.4D+00, 8.4D-14, -1.4D-14, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.442627 1 K s 8 -1.234092 1 K s
15 -0.583883 1 K s 46 0.304794 1 K dxx
57 -0.241711 2 Cl s 6 -0.234848 1 K s
28 0.148110 1 K px 64 0.143205 2 Cl s
40 0.114043 1 K dxx 74 0.107584 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.843311D-02
MO Center= -1.1D+00, 5.0D-14, 7.5D-14, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.664691 1 K pz 18 -0.596021 1 K pz
29 0.443529 1 K py 17 -0.397690 1 K py
33 -0.378455 1 K pz 32 -0.252498 1 K py
67 -0.230704 2 Cl pz 66 -0.154032 2 Cl py
24 -0.086262 1 K pz 48 0.071627 1 K dxz
Vector 30 Occ=0.000000D+00 E=-5.758199D-02
MO Center= -1.2D+00, -3.8D-14, 2.6D-14, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.644623 1 K py 17 0.616240 1 K py
30 0.430120 1 K pz 18 -0.411196 1 K pz
32 0.367314 1 K py 33 -0.245124 1 K pz
66 0.182941 2 Cl py 67 -0.121968 2 Cl pz
23 0.085083 1 K py 24 -0.056771 1 K pz
Vector 31 Occ=0.000000D+00 E=-5.346624D-02
MO Center= -5.3D-01, -9.8D-14, -1.1D-13, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.881468 1 K px 28 -0.504967 1 K px
7 0.471633 1 K s 8 -0.428531 1 K s
57 0.423902 2 Cl s 64 -0.342489 2 Cl s
65 0.263706 2 Cl px 46 -0.197809 1 K dxx
15 0.195347 1 K s 74 -0.177836 2 Cl px
Vector 32 Occ=0.000000D+00 E=-3.666166D-02
MO Center= -1.2D+00, 5.4D-14, 7.0D-15, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.547341 1 K s 7 -3.134911 1 K s
15 -1.635902 1 K s 28 -0.798019 1 K px
64 0.590722 2 Cl s 65 -0.449126 2 Cl px
31 0.348205 1 K px 57 -0.267207 2 Cl s
6 0.195558 1 K s 5 0.137069 1 K s
Vector 33 Occ=0.000000D+00 E=-3.232509D-02
MO Center= 9.8D-01, -5.9D-14, -8.8D-14, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.112114 2 Cl pz 66 0.743569 2 Cl py
18 -0.490934 1 K pz 30 -0.492591 1 K pz
48 -0.411487 1 K dxz 76 -0.348876 2 Cl pz
17 -0.328424 1 K py 29 -0.329529 1 K py
33 0.276606 1 K pz 47 -0.275123 1 K dxy
Vector 34 Occ=0.000000D+00 E=-2.817757D-02
MO Center= 9.3D-01, -4.6D-14, 3.1D-14, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.075736 2 Cl py 67 -0.719462 2 Cl pz
29 -0.611530 1 K py 17 -0.563721 1 K py
32 0.477349 1 K py 30 0.408766 1 K pz
18 0.376798 1 K pz 47 -0.370538 1 K dxy
75 -0.368469 2 Cl py 33 -0.318913 1 K pz
Vector 35 Occ=0.000000D+00 E=-2.692932D-02
MO Center= 1.4D+00, -3.3D-14, 1.2D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.224001 2 Cl px 7 1.190857 1 K s
8 -1.174918 1 K s 64 1.138566 2 Cl s
57 -0.704742 2 Cl s 31 -0.682901 1 K px
74 -0.511435 2 Cl px 46 -0.371506 1 K dxx
16 -0.170376 1 K px 40 -0.146281 1 K dxx
Vector 36 Occ=0.000000D+00 E=-1.876692D-02
MO Center= -1.6D+00, 5.4D-14, 8.1D-14, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.629995 1 K pz 32 1.083556 1 K py
18 -0.887152 1 K pz 30 -0.845094 1 K pz
17 -0.589804 1 K py 67 -0.578041 2 Cl pz
29 -0.561881 1 K py 66 -0.383829 2 Cl py
48 0.219900 1 K dxz 76 0.191481 2 Cl pz
Vector 37 Occ=0.000000D+00 E=-1.805478D-02
MO Center= -3.1D+00, 1.2D-12, -8.4D-13, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.067461 1 K px 28 -1.684652 1 K px
16 -1.052698 1 K px 8 -0.612144 1 K s
65 -0.396683 2 Cl px 15 0.354860 1 K s
57 0.220909 2 Cl s 46 -0.147643 1 K dxx
22 0.144775 1 K px 7 0.112579 1 K s
Vector 38 Occ=0.000000D+00 E=-1.778156D-02
MO Center= -1.4D+00, -1.2D-12, 8.2D-13, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.587551 1 K py 33 -1.055110 1 K pz
17 -0.828293 1 K py 29 -0.783852 1 K py
66 -0.723971 2 Cl py 18 0.550424 1 K pz
30 0.520849 1 K pz 67 0.481655 2 Cl pz
75 0.258181 2 Cl py 47 0.253628 1 K dxy
Vector 39 Occ=0.000000D+00 E= 7.253624D-03
MO Center= 1.0D+00, 3.3D-14, 4.8D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.605454 2 Cl s 65 -2.367957 2 Cl px
57 -2.259774 2 Cl s 8 -1.824218 1 K s
28 -1.833057 1 K px 7 -0.829597 1 K s
46 -0.568127 1 K dxx 15 0.564162 1 K s
31 -0.561364 1 K px 88 0.468036 2 Cl dzz
Vector 40 Occ=0.000000D+00 E= 1.075943D-01
MO Center= -1.6D+00, -5.3D-15, -2.9D-15, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.000453 1 K s 8 -5.371544 1 K s
49 -2.325276 1 K dyy 51 -2.324851 1 K dzz
46 -2.162295 1 K dxx 5 -1.182825 1 K s
64 -0.972151 2 Cl s 65 0.956597 2 Cl px
6 0.947364 1 K s 43 -0.927674 1 K dyy
Vector 41 Occ=0.000000D+00 E= 2.118205D-01
MO Center= 6.4D-01, 1.4D-16, 1.6D-16, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.021549 2 Cl dxz 84 0.683182 2 Cl dxy
42 0.530555 1 K dxz 48 -0.444292 1 K dxz
36 0.361233 1 K dxz 41 0.354819 1 K dxy
47 -0.297129 1 K dxy 79 0.260571 2 Cl dxz
35 0.241582 1 K dxy 78 0.174262 2 Cl dxy
Vector 42 Occ=0.000000D+00 E= 2.249044D-01
MO Center= 1.4D+00, 9.9D-16, 8.4D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.257562 2 Cl dyz 7 -0.453297 1 K s
65 0.427605 2 Cl px 8 0.355404 1 K s
88 0.353897 2 Cl dzz 81 0.324270 2 Cl dyz
83 -0.305515 2 Cl dxx 28 0.297288 1 K px
64 -0.290910 2 Cl s 74 -0.276359 2 Cl px
Vector 43 Occ=0.000000D+00 E= 2.306149D-01
MO Center= 1.5D+00, 6.1D-16, 5.8D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.679714 2 Cl dyy 88 -0.679714 2 Cl dzz
87 0.561789 2 Cl dyz 80 0.174443 2 Cl dyy
82 -0.174443 2 Cl dzz 81 0.144179 2 Cl dyz
43 -0.127431 1 K dyy 45 0.127432 1 K dzz
49 0.127467 1 K dyy 51 -0.127467 1 K dzz
Vector 44 Occ=0.000000D+00 E= 2.356064D-01
MO Center= 2.5D-01, -6.6D-16, -1.4D-16, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.910990 2 Cl dxy 41 0.622252 1 K dxy
47 -0.620245 1 K dxy 85 -0.609242 2 Cl dxz
35 0.422456 1 K dxy 42 -0.416145 1 K dxz
48 0.414802 1 K dxz 36 -0.282527 1 K dxz
78 0.226633 2 Cl dxy 66 0.152797 2 Cl py
Vector 45 Occ=0.000000D+00 E= 2.676311D-01
MO Center= 5.7D-01, 1.1D-16, 1.5D-15, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.962541 1 K s 74 0.864177 2 Cl px
65 -0.815187 2 Cl px 49 -0.599390 1 K dyy
8 -0.566259 1 K s 83 0.531349 2 Cl dxx
40 -0.496589 1 K dxx 51 -0.459325 1 K dzz
87 0.453208 2 Cl dyz 86 -0.401291 2 Cl dyy
Vector 46 Occ=0.000000D+00 E= 2.856288D-01
MO Center= -1.3D+00, -1.3D-15, 7.1D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.625462 1 K dyy 51 -0.625395 1 K dzz
50 0.517274 1 K dyz 43 -0.483566 1 K dyy
45 0.483566 1 K dzz 44 -0.399944 1 K dyz
37 -0.329304 1 K dyy 39 0.329288 1 K dzz
38 -0.272351 1 K dyz 86 -0.172599 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 2.863710D-01
MO Center= -1.2D+00, -7.5D-16, -6.8D-16, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.212994 1 K dyz 44 -0.935069 1 K dyz
38 -0.637190 1 K dyz 87 -0.410547 2 Cl dyz
51 0.362961 1 K dzz 74 -0.233531 2 Cl px
7 -0.201723 1 K s 45 -0.194366 1 K dzz
43 0.192339 1 K dyy 65 0.165296 2 Cl px
Vector 48 Occ=0.000000D+00 E= 2.904386D-01
MO Center= 1.7D+00, 7.4D-15, 9.2D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.950019 2 Cl pz 67 -1.324518 2 Cl pz
75 1.304274 2 Cl py 66 -0.885903 2 Cl py
73 -0.832527 2 Cl pz 72 -0.556841 2 Cl py
33 0.251090 1 K pz 60 0.175791 2 Cl pz
32 0.167956 1 K py 85 0.163368 2 Cl dxz
Vector 49 Occ=0.000000D+00 E= 3.115469D-01
MO Center= 1.7D+00, 2.3D-15, -1.9D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.937946 2 Cl py 66 -1.290415 2 Cl py
76 -1.296192 2 Cl pz 67 0.863099 2 Cl pz
72 -0.854015 2 Cl py 73 0.571203 2 Cl pz
32 0.240570 1 K py 84 0.193061 2 Cl dxy
59 0.177512 2 Cl py 33 -0.160893 1 K pz
Vector 50 Occ=0.000000D+00 E= 3.149600D-01
MO Center= 1.3D+00, -1.4D-14, 4.9D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.328973 2 Cl px 65 -1.297943 2 Cl px
71 -0.941803 2 Cl px 7 -0.860226 1 K s
28 0.790488 1 K px 46 0.539789 1 K dxx
25 -0.532094 1 K px 31 -0.462466 1 K px
22 0.424692 1 K px 57 0.317498 2 Cl s
Vector 51 Occ=0.000000D+00 E= 3.402788D-01
MO Center= -5.9D-01, -1.3D-15, -1.9D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.189904 1 K dxz 47 0.795765 1 K dxy
42 -0.722127 1 K dxz 85 0.718826 2 Cl dxz
36 -0.498542 1 K dxz 41 -0.482933 1 K dxy
84 0.480726 2 Cl dxy 35 -0.333408 1 K dxy
76 -0.257521 2 Cl pz 79 0.199917 2 Cl dxz
Vector 52 Occ=0.000000D+00 E= 3.537309D-01
MO Center= 1.1D+00, 1.9D-14, -1.6D-14, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.535511 2 Cl s 56 -4.075687 2 Cl s
64 -2.911031 2 Cl s 83 -2.476728 2 Cl dxx
88 -2.309825 2 Cl dzz 86 -2.296174 2 Cl dyy
8 0.864283 1 K s 31 0.726283 1 K px
65 0.657387 2 Cl px 74 -0.492687 2 Cl px
Vector 53 Occ=0.000000D+00 E= 3.543673D-01
MO Center= -1.9D-01, -1.5D-14, 1.0D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.109812 1 K dxy 84 0.856925 2 Cl dxy
48 -0.742200 1 K dxz 41 -0.642720 1 K dxy
85 -0.573080 2 Cl dxz 35 -0.447319 1 K dxy
42 0.429826 1 K dxz 36 0.299149 1 K dxz
75 -0.270090 2 Cl py 78 0.230172 2 Cl dxy
Vector 54 Occ=0.000000D+00 E= 4.376582D-01
MO Center= -8.0D-01, -4.7D-16, -1.2D-16, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.563643 1 K s 28 2.080703 1 K px
64 -1.956394 2 Cl s 65 1.140855 2 Cl px
46 1.127256 1 K dxx 49 -0.860176 1 K dyy
51 -0.857039 1 K dzz 25 -0.566086 1 K px
57 -0.537393 2 Cl s 40 -0.526227 1 K dxx
Vector 55 Occ=0.000000D+00 E= 5.156849D-01
MO Center= -1.5D+00, 5.1D-16, 8.5D-16, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.517958 1 K pz 24 -1.100030 1 K pz
26 1.014863 1 K py 30 -0.864815 1 K pz
23 -0.735448 1 K py 29 -0.578192 1 K py
33 0.520732 1 K pz 32 0.348149 1 K py
14 0.181542 1 K pz 18 -0.160218 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.164727D-01
MO Center= -1.5D+00, -4.5D-16, 2.8D-16, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.517709 1 K py 23 -1.099537 1 K py
27 -1.014696 1 K pz 29 -0.865493 1 K py
24 0.735119 1 K pz 30 0.578642 1 K pz
32 0.520494 1 K py 33 -0.347984 1 K pz
13 0.181468 1 K py 17 -0.160166 1 K py
Vector 57 Occ=0.000000D+00 E= 6.005516D-01
MO Center= -6.5D-01, 2.9D-16, 2.8D-16, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.100501 2 Cl s 25 -1.655837 1 K px
74 -1.273173 2 Cl px 22 1.183096 1 K px
56 -0.925646 2 Cl s 65 0.838890 2 Cl px
7 0.642466 1 K s 28 0.629599 1 K px
86 -0.625768 2 Cl dyy 88 -0.614046 2 Cl dzz
Vector 58 Occ=0.000000D+00 E= 8.989799D-01
MO Center= -1.6D+00, 1.3D-16, -6.0D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.041846 1 K s 7 -2.643431 1 K s
5 -2.095198 1 K s 40 -1.653498 1 K dxx
43 -1.622680 1 K dyy 45 -1.622808 1 K dzz
46 1.200361 1 K dxx 8 1.020332 1 K s
49 0.957214 1 K dyy 51 0.957031 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.490899D+00
MO Center= 1.5D+00, 8.1D-16, -2.0D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.360019 2 Cl s 86 -4.277126 2 Cl dyy
88 -4.289728 2 Cl dzz 83 -4.250636 2 Cl dxx
64 -1.699105 2 Cl s 55 -1.493381 2 Cl s
56 -0.767695 2 Cl s 80 -0.758507 2 Cl dyy
82 -0.733948 2 Cl dzz 77 -0.727558 2 Cl dxx
Vector 60 Occ=0.000000D+00 E= 1.766982D+00
MO Center= -1.5D+00, -3.6D-17, 1.2D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.265460 1 K dyz 38 1.180778 1 K dyz
43 -0.964603 1 K dyy 45 0.964226 1 K dzz
37 0.900225 1 K dyy 39 -0.899531 1 K dzz
50 0.387700 1 K dyz 49 0.295653 1 K dyy
51 -0.295281 1 K dzz 81 -0.032782 2 Cl dyz
Vector 61 Occ=0.000000D+00 E= 1.766984D+00
MO Center= -1.5D+00, 1.3D-16, -1.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.928820 1 K dyz 38 1.799744 1 K dyz
43 0.631743 1 K dyy 45 -0.633716 1 K dzz
39 0.592205 1 K dzz 37 -0.588570 1 K dyy
50 0.590938 1 K dyz 51 0.194822 1 K dzz
49 -0.192879 1 K dyy 81 -0.049918 2 Cl dyz
Vector 62 Occ=0.000000D+00 E= 1.778939D+00
MO Center= -1.4D+00, 3.2D-19, -1.1D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.919295 1 K dxz 36 1.774716 1 K dxz
41 -1.283498 1 K dxy 35 1.186813 1 K dxy
48 0.634511 1 K dxz 47 0.424319 1 K dxy
79 0.191926 2 Cl dxz 78 0.128349 2 Cl dxy
73 0.085679 2 Cl pz 70 -0.080429 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.780095D+00
MO Center= -1.5D+00, 2.5D-17, -6.3D-18, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.923902 1 K dxy 35 1.777714 1 K dxy
42 1.286579 1 K dxz 36 -1.188819 1 K dxz
47 0.638098 1 K dxy 48 -0.426718 1 K dxz
78 0.173296 2 Cl dxy 79 -0.115888 2 Cl dxz
72 0.071399 2 Cl py 69 -0.067673 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.840177D+00
MO Center= -1.2D+00, 1.9D-16, 1.5D-16, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.671814 2 Cl s 40 -1.486608 1 K dxx
34 1.179471 1 K dxx 64 -0.872467 2 Cl s
7 0.807169 1 K s 37 -0.624599 1 K dyy
39 -0.622019 1 K dzz 83 -0.604015 2 Cl dxx
46 0.583198 1 K dxx 88 -0.571477 2 Cl dzz
Vector 65 Occ=0.000000D+00 E= 2.010948D+00
MO Center= 1.6D+00, 3.5D-16, -1.5D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.771762 2 Cl pz 70 1.633904 2 Cl pz
72 -1.184918 2 Cl py 69 1.092722 2 Cl py
76 1.086339 2 Cl pz 75 0.726521 2 Cl py
60 -0.640035 2 Cl pz 67 -0.529624 2 Cl pz
59 -0.428043 2 Cl py 66 -0.354201 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.054659D+00
MO Center= 1.6D+00, 3.6D-16, 1.4D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.766966 2 Cl py 69 1.634977 2 Cl py
73 1.181711 2 Cl pz 70 -1.093439 2 Cl pz
75 1.074815 2 Cl py 76 -0.718816 2 Cl pz
59 -0.640732 2 Cl py 66 -0.522601 2 Cl py
60 0.428509 2 Cl pz 67 0.349506 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.093884D+00
MO Center= 1.4D+00, 1.4D-15, -3.9D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.989465 2 Cl px 68 -1.786090 2 Cl px
57 1.541262 2 Cl s 74 -1.283368 2 Cl px
65 0.925651 2 Cl px 58 0.691290 2 Cl px
64 -0.693180 2 Cl s 83 -0.656941 2 Cl dxx
7 0.498521 1 K s 81 -0.482204 2 Cl dyz
Vector 68 Occ=0.000000D+00 E= 2.106067D+00
MO Center= 1.7D+00, -1.1D-15, -2.7D-16, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.668384 2 Cl dyz 87 -1.069097 2 Cl dyz
71 0.684972 2 Cl px 68 -0.608442 2 Cl px
74 -0.478718 2 Cl px 82 0.424991 2 Cl dzz
88 -0.270731 2 Cl dzz 80 -0.264478 2 Cl dyy
65 0.242253 2 Cl px 58 0.234736 2 Cl px
Vector 69 Occ=0.000000D+00 E= 2.107581D+00
MO Center= 1.7D+00, -1.7D-15, -4.5D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.881615 2 Cl dyy 82 -0.881615 2 Cl dzz
81 0.728664 2 Cl dyz 86 -0.564937 2 Cl dyy
88 0.564937 2 Cl dzz 87 -0.466926 2 Cl dyz
43 -0.041343 1 K dyy 45 0.041343 1 K dzz
44 -0.034171 1 K dyz 37 0.031854 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.130678D+00
MO Center= 1.6D+00, 6.5D-16, 8.5D-16, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.574449 2 Cl dxz 78 1.052946 2 Cl dxy
85 -1.046727 2 Cl dxz 84 -0.700021 2 Cl dxy
42 0.299974 1 K dxz 48 -0.247731 1 K dxz
36 -0.220534 1 K dxz 41 0.200614 1 K dxy
47 -0.165675 1 K dxy 35 -0.147487 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.165998D+00
MO Center= 1.6D+00, -1.2D-16, -9.0D-17, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.577372 2 Cl dxy 79 -1.054901 2 Cl dxz
84 -1.043206 2 Cl dxy 85 0.697666 2 Cl dxz
41 0.276925 1 K dxy 47 -0.238434 1 K dxy
35 -0.200145 1 K dxy 42 -0.185199 1 K dxz
48 0.159457 1 K dxz 36 0.133851 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.226001D+00
MO Center= 1.7D+00, -1.0D-15, 5.3D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.053571 2 Cl dxx 83 -0.605317 2 Cl dxx
74 0.598487 2 Cl px 80 -0.594080 2 Cl dyy
86 0.595448 2 Cl dyy 71 -0.578497 2 Cl px
57 -0.544001 2 Cl s 88 0.517399 2 Cl dzz
28 0.476320 1 K px 68 0.471763 2 Cl px
Vector 73 Occ=0.000000D+00 E= 3.548875D+00
MO Center= -1.5D+00, -1.3D-15, -2.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100168 1 K pz 21 -1.823475 1 K pz
23 1.404539 1 K py 20 -1.219494 1 K py
27 -0.993179 1 K pz 26 -0.664213 1 K py
14 0.526266 1 K pz 13 0.351954 1 K py
30 0.301058 1 K pz 29 0.201340 1 K py
Vector 74 Occ=0.000000D+00 E= 3.549216D+00
MO Center= -1.5D+00, -3.4D-15, 2.0D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100257 1 K py 20 -1.823466 1 K py
24 -1.404599 1 K pz 21 1.219488 1 K pz
26 -0.993285 1 K py 27 0.664284 1 K pz
13 0.526247 1 K py 14 -0.351941 1 K pz
29 0.301074 1 K py 30 -0.201351 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.597920D+00
MO Center= -1.5D+00, 9.1D-17, -6.3D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.580816 1 K px 19 -2.202038 1 K px
25 -1.269460 1 K px 57 0.704855 2 Cl s
12 0.630496 1 K px 28 0.398114 1 K px
7 0.349993 1 K s 74 -0.296229 2 Cl px
86 -0.273728 2 Cl dyy 88 -0.273204 2 Cl dzz
Vector 76 Occ=0.000000D+00 E= 4.232613D+00
MO Center= 1.6D+00, 3.9D-16, -1.7D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.632404 2 Cl s 56 7.397101 2 Cl s
86 -3.746767 2 Cl dyy 88 -3.749530 2 Cl dzz
83 -3.720966 2 Cl dxx 55 -3.632922 2 Cl s
77 -3.166361 2 Cl dxx 80 -3.149351 2 Cl dyy
82 -3.146404 2 Cl dzz 6 -2.908654 1 K s
Vector 77 Occ=0.000000D+00 E= 4.357395D+00
MO Center= -1.5D+00, 4.3D-15, -1.4D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.231676 1 K s 5 -23.242885 1 K s
40 -9.656298 1 K dxx 43 -9.620330 1 K dyy
45 -9.620296 1 K dzz 4 1.792647 1 K s
34 0.873209 1 K dxx 37 0.856231 1 K dyy
39 0.856201 1 K dzz 57 0.799177 2 Cl s
Vector 78 Occ=0.000000D+00 E= 1.404801D+01
MO Center= 1.7D+00, 9.1D-17, 2.2D-18, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.062366 2 Cl s 57 3.726937 2 Cl s
54 -3.139463 2 Cl s 77 -2.538163 2 Cl dxx
80 -2.535247 2 Cl dyy 82 -2.534724 2 Cl dzz
83 -1.696182 2 Cl dxx 86 -1.701886 2 Cl dyy
88 -1.702106 2 Cl dzz 55 1.428407 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646452D+01
MO Center= -1.5D+00, 1.1D-16, -1.5D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.266553 1 K s 5 -18.635031 1 K s
4 5.951749 1 K s 40 -5.554086 1 K dxx
43 -5.547122 1 K dyy 45 -5.547121 1 K dzz
3 -3.125859 1 K s 34 1.801299 1 K dxx
37 1.798546 1 K dyy 39 1.798545 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.002280D+01
MO Center= -1.6D+00, -4.3D-16, 2.4D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.273377 1 K s 5 -48.778699 1 K s
40 -46.672701 1 K dxx 43 -46.735250 1 K dyy
45 -46.735255 1 K dzz 34 -26.242971 1 K dxx
37 -26.217899 1 K dyy 39 -26.217896 1 K dzz
3 -5.387915 1 K s 7 4.966332 1 K s
Vector 81 Occ=0.000000D+00 E= 2.553820D+01
MO Center= 1.7D+00, -1.2D-16, -2.0D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.858180 2 Cl pz 60 2.829484 2 Cl pz
70 -2.005711 2 Cl pz 62 1.911475 2 Cl py
59 1.892283 2 Cl py 69 -1.341366 2 Cl py
73 1.040124 2 Cl pz 72 0.695607 2 Cl py
76 -0.503367 2 Cl pz 75 -0.336639 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.557759D+01
MO Center= 1.7D+00, -2.5D-16, 1.8D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.858224 2 Cl py 59 2.829672 2 Cl py
69 -2.005756 2 Cl py 63 -1.911504 2 Cl pz
60 -1.892409 2 Cl pz 70 1.341396 2 Cl pz
72 1.039681 2 Cl py 73 -0.695311 2 Cl pz
75 -0.502881 2 Cl py 76 0.336314 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569452D+01
MO Center= 1.7D+00, 1.4D-17, 1.2D-18, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.789796 1 K s 61 3.448814 2 Cl px
58 3.418038 2 Cl px 68 -2.441220 2 Cl px
71 1.303317 2 Cl px 5 -1.181414 1 K s
40 -0.986388 1 K dxx 43 -0.938844 1 K dyy
45 -0.938843 1 K dzz 74 -0.714873 2 Cl px
Vector 84 Occ=0.000000D+00 E= 9.367208D+01
MO Center= -1.5D+00, 2.7D-17, 3.1D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929568 1 K pz 14 -0.640632 1 K pz
10 0.621700 1 K py 21 0.526885 1 K pz
13 -0.428458 1 K py 24 -0.384884 1 K pz
20 0.352384 1 K py 23 -0.257412 1 K py
27 0.159661 1 K pz 26 0.106782 1 K py
Vector 85 Occ=0.000000D+00 E= 9.367210D+01
MO Center= -1.5D+00, 1.0D-16, -6.4D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929568 1 K py 13 -0.640632 1 K py
11 -0.621700 1 K pz 20 0.526886 1 K py
14 0.428458 1 K pz 23 -0.384885 1 K py
21 -0.352384 1 K pz 24 0.257413 1 K pz
26 0.159662 1 K py 27 -0.106783 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.369894D+01
MO Center= -1.5D+00, 8.1D-18, -3.2D-18, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118413 1 K px 12 -0.771568 1 K px
19 0.638252 1 K px 22 -0.472817 1 K px
25 0.202696 1 K px 57 -0.097648 2 Cl s
28 -0.071184 1 K px 7 -0.060103 1 K s
6 -0.057439 1 K s 65 -0.042294 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208250D+02
MO Center= 1.7D+00, 9.9D-18, -4.6D-19, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978283 2 Cl s 54 -1.762497 2 Cl s
52 -1.555126 2 Cl s 56 1.135318 2 Cl s
57 0.836099 2 Cl s 55 0.798366 2 Cl s
77 -0.601588 2 Cl dxx 80 -0.601139 2 Cl dyy
82 -0.601136 2 Cl dzz 83 -0.377096 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937542D+02
MO Center= -1.5D+00, 1.1D-17, 1.9D-18, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.193874 1 K s 40 -4.657462 1 K dxx
43 -4.667284 1 K dyy 45 -4.667284 1 K dzz
34 -3.812632 1 K dxx 37 -3.808853 1 K dyy
39 -3.808853 1 K dzz 4 -1.917977 1 K s
2 -1.846635 1 K s 5 -1.718968 1 K s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300033D+02
MO Center= -1.5D+00, 7.4D-18, 3.7D-20, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121037 1 K s 5 0.054331 1 K s
3 0.035868 1 K s 40 0.030306 1 K dxx
43 0.030323 1 K dyy 45 0.030323 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017694D+02
MO Center= 1.7D+00, -2.3D-17, 2.3D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653937 2 Cl s 52 0.411649 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342085D+01
MO Center= -1.5D+00, 5.4D-16, -2.4D-16, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560614 1 K s 3 0.528591 1 K s
2 -0.336805 1 K s 6 -0.223354 1 K s
5 0.172460 1 K s 1 -0.119986 1 K s
40 0.054710 1 K dxx 43 0.054783 1 K dyy
45 0.054783 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076645D+01
MO Center= -1.5D+00, 4.6D-15, 6.8D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761517 1 K pz 13 0.509289 1 K py
11 0.081881 1 K pz 21 0.064946 1 K pz
10 0.054761 1 K py 20 0.043435 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076642D+01
MO Center= -1.5D+00, 8.0D-16, -5.2D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761519 1 K py 14 -0.509289 1 K pz
10 0.081882 1 K py 20 0.064944 1 K py
11 -0.054761 1 K pz 21 -0.043433 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076624D+01
MO Center= -1.5D+00, -5.8D-15, -5.9D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916130 1 K px 9 0.098507 1 K px
19 0.078135 1 K px
Vector 7 Occ=1.000000D+00 E=-9.679790D+00
MO Center= 1.7D+00, -9.4D-17, -1.0D-15, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.613105 2 Cl s 54 0.500649 2 Cl s
53 -0.327305 2 Cl s 52 -0.121784 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.439559D+00
MO Center= 1.7D+00, 5.7D-16, 8.3D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025366 2 Cl pz 59 0.685735 2 Cl py
63 0.277317 2 Cl pz 62 0.185462 2 Cl py
70 0.044440 2 Cl pz 69 0.029720 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.435036D+00
MO Center= 1.7D+00, 1.6D-16, -2.5D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234227 2 Cl px 61 0.333656 2 Cl px
68 0.051742 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.434156D+00
MO Center= 1.7D+00, -6.7D-16, 4.9D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025986 2 Cl py 60 -0.686150 2 Cl pz
62 0.277353 2 Cl py 63 -0.185486 2 Cl pz
69 0.042931 2 Cl py 70 -0.028711 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.593521D+00
MO Center= -1.5D+00, 6.7D-16, -2.9D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890858 1 K s 5 0.510641 1 K s
4 -0.430478 1 K s 3 -0.276591 1 K s
2 0.122995 1 K s 40 -0.066418 1 K dxx
43 -0.065792 1 K dyy 45 -0.065733 1 K dzz
1 0.041527 1 K s 34 -0.027144 1 K dxx
Vector 12 Occ=1.000000D+00 E=-9.713981D-01
MO Center= 7.4D-01, -9.1D-16, -6.5D-17, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.604353 2 Cl s 55 -0.344508 2 Cl s
57 0.300766 2 Cl s 22 0.280333 1 K px
54 -0.193761 2 Cl s 25 0.185559 1 K px
12 -0.165679 1 K px 19 0.136524 1 K px
53 0.094279 2 Cl s 83 0.058733 2 Cl dxx
Vector 13 Occ=1.000000D+00 E=-9.602313D-01
MO Center= -1.5D+00, -4.7D-16, -1.6D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.451950 1 K pz 23 0.302256 1 K py
27 0.292140 1 K pz 14 -0.264790 1 K pz
21 0.218001 1 K pz 26 0.195378 1 K py
13 -0.177087 1 K py 20 0.145795 1 K py
11 -0.026357 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.599253D-01
MO Center= -1.5D+00, -4.4D-16, 1.7D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452150 1 K py 24 -0.302390 1 K pz
26 0.291922 1 K py 13 -0.264839 1 K py
20 0.218041 1 K py 27 -0.195232 1 K pz
14 0.177119 1 K pz 21 -0.145822 1 K pz
10 -0.026362 1 K py
Vector 15 Occ=1.000000D+00 E=-9.546838D-01
MO Center= -6.2D-01, 3.1D-16, -2.0D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.465749 1 K px 56 -0.394690 2 Cl s
25 0.297110 1 K px 12 -0.271889 1 K px
19 0.223880 1 K px 55 0.221451 2 Cl s
57 -0.183156 2 Cl s 54 0.124227 2 Cl s
53 -0.060423 2 Cl s 83 -0.033606 2 Cl dxx
Vector 16 Occ=1.000000D+00 E=-5.171422D-01
MO Center= 1.6D+00, 3.2D-16, 1.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.566451 2 Cl px 74 0.370131 2 Cl px
58 -0.350967 2 Cl px 68 0.266819 2 Cl px
57 -0.086911 2 Cl s 65 -0.087271 2 Cl px
61 -0.085923 2 Cl px 56 0.075350 2 Cl s
7 -0.056352 1 K s 22 0.054864 1 K px
Vector 17 Occ=1.000000D+00 E=-5.074326D-01
MO Center= 1.6D+00, -5.4D-16, 1.8D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.478790 2 Cl py 73 -0.320200 2 Cl pz
75 0.304158 2 Cl py 59 -0.295708 2 Cl py
69 0.225761 2 Cl py 76 -0.203414 2 Cl pz
60 0.197761 2 Cl pz 70 -0.150983 2 Cl pz
62 -0.072402 2 Cl py 63 0.048420 2 Cl pz
Vector 18 Occ=0.000000D+00 E=-4.164969D-01
MO Center= 1.6D+00, -4.6D-16, -4.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.459971 2 Cl pz 76 0.330686 2 Cl pz
72 0.307616 2 Cl py 60 -0.284812 2 Cl pz
75 0.221150 2 Cl py 70 0.212863 2 Cl pz
59 -0.190474 2 Cl py 69 0.142356 2 Cl py
63 -0.069210 2 Cl pz 62 -0.046286 2 Cl py
Vector 19 Occ=0.000000D+00 E=-2.075008D-01
MO Center= -1.7D+00, -9.5D-15, -1.0D-14, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.638628 1 K s 6 -0.448666 1 K s
51 0.164356 1 K dzz 49 0.160707 1 K dyy
57 -0.137091 2 Cl s 4 0.122663 1 K s
8 0.121013 1 K s 46 0.110119 1 K dxx
5 -0.105341 1 K s 71 0.087102 2 Cl px
Vector 20 Occ=0.000000D+00 E=-1.325994D-01
MO Center= -1.5D+00, -4.7D-14, -4.7D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.664429 1 K pz 29 0.444550 1 K py
33 0.214210 1 K pz 24 -0.155656 1 K pz
32 0.143328 1 K py 23 -0.104147 1 K py
73 -0.079493 2 Cl pz 14 0.061952 1 K pz
76 -0.061631 2 Cl pz 21 -0.053060 1 K pz
Vector 21 Occ=0.000000D+00 E=-1.322471D-01
MO Center= -1.5D+00, -8.7D-14, 5.0D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.652890 1 K py 30 -0.436854 1 K pz
32 0.225954 1 K py 23 -0.154792 1 K py
33 -0.151180 1 K pz 24 0.103570 1 K pz
72 -0.073796 2 Cl py 13 0.061523 1 K py
20 -0.052661 1 K py 75 -0.051269 2 Cl py
Vector 22 Occ=0.000000D+00 E=-1.304978D-01
MO Center= -1.4D+00, 1.2D-13, 2.4D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.639906 1 K px 31 0.403994 1 K px
57 -0.274563 2 Cl s 46 -0.266025 1 K dxx
8 0.197482 1 K s 22 -0.144462 1 K px
56 -0.131763 2 Cl s 64 0.108582 2 Cl s
40 -0.080587 1 K dxx 55 0.071866 2 Cl s
Vector 23 Occ=0.000000D+00 E=-1.018505D-01
MO Center= -1.4D+00, -6.0D-15, -9.1D-15, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.988530 1 K dxz 47 0.663957 1 K dxy
36 0.360236 1 K dxz 42 0.350366 1 K dxz
67 0.281415 2 Cl pz 35 0.241962 1 K dxy
41 0.235336 1 K dxy 66 0.189139 2 Cl py
76 -0.156172 2 Cl pz 33 -0.118903 1 K pz
Vector 24 Occ=0.000000D+00 E=-1.016011D-01
MO Center= -1.3D+00, 9.6D-16, 1.9D-16, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.981315 1 K dxy 48 -0.659204 1 K dxz
35 0.358988 1 K dxy 41 0.349713 1 K dxy
66 0.293025 2 Cl py 36 -0.241146 1 K dxz
42 -0.234913 1 K dxz 67 -0.196711 2 Cl pz
75 -0.148692 2 Cl py 32 -0.117113 1 K py
Vector 25 Occ=0.000000D+00 E=-9.663967D-02
MO Center= -1.5D+00, 7.0D-15, -3.7D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.174328 1 K dyz 38 0.430376 1 K dyz
44 0.421146 1 K dyz 51 0.249375 1 K dzz
49 -0.226921 1 K dyy 39 0.092890 1 K dzz
45 0.089656 1 K dzz 37 -0.081667 1 K dyy
43 -0.081157 1 K dyy 7 0.077291 1 K s
Vector 26 Occ=0.000000D+00 E=-9.662440D-02
MO Center= -1.5D+00, 1.2D-14, -2.2D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.588562 1 K dyy 51 -0.588714 1 K dzz
50 0.477539 1 K dyz 37 0.215704 1 K dyy
39 -0.215779 1 K dzz 43 0.211091 1 K dyy
45 -0.211148 1 K dzz 38 0.175022 1 K dyz
44 0.171273 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.334731D-02
MO Center= 1.1D-01, 2.4D-14, -4.1D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.076883 2 Cl s 7 -0.941064 1 K s
57 -0.916347 2 Cl s 46 0.541463 1 K dxx
28 -0.407020 1 K px 8 0.310003 1 K s
15 0.221469 1 K s 40 0.220687 1 K dxx
49 -0.200816 1 K dyy 34 0.198238 1 K dxx
Vector 28 Occ=0.000000D+00 E=-7.508919D-02
MO Center= -2.6D+00, -1.5D-13, 1.8D-13, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.380482 1 K s 8 -1.187164 1 K s
15 -0.594475 1 K s 46 0.312300 1 K dxx
57 -0.274357 2 Cl s 6 -0.230172 1 K s
64 0.178167 2 Cl s 40 0.117785 1 K dxx
28 0.108235 1 K px 74 0.107742 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.768568D-02
MO Center= -1.2D+00, 9.0D-15, 1.1D-14, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -0.635483 1 K pz 18 0.616903 1 K pz
29 -0.429058 1 K py 17 0.416321 1 K py
33 0.357640 1 K pz 32 0.241459 1 K py
67 0.199314 2 Cl pz 66 0.134665 2 Cl py
24 0.083585 1 K pz 76 -0.065670 2 Cl pz
Vector 30 Occ=0.000000D+00 E=-5.765508D-02
MO Center= -1.2D+00, 8.8D-14, -6.0D-14, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.643339 1 K py 17 0.613389 1 K py
30 0.434128 1 K pz 18 -0.414106 1 K pz
32 0.366635 1 K py 33 -0.247410 1 K pz
66 0.183934 2 Cl py 67 -0.124029 2 Cl pz
23 0.084922 1 K py 24 -0.057309 1 K pz
Vector 31 Occ=0.000000D+00 E=-5.296539D-02
MO Center= -3.9D-01, 8.6D-14, -9.9D-14, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.893926 1 K px 28 -0.486748 1 K px
7 0.480200 1 K s 57 0.459728 2 Cl s
8 -0.439342 1 K s 64 -0.354240 2 Cl s
65 0.265971 2 Cl px 46 -0.218532 1 K dxx
15 0.216502 1 K s 74 -0.186470 2 Cl px
Vector 32 Occ=0.000000D+00 E=-3.609916D-02
MO Center= -1.3D+00, -1.7D-14, -5.9D-15, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.641625 1 K s 7 -3.174685 1 K s
15 -1.639959 1 K s 28 -0.756026 1 K px
64 0.482270 2 Cl s 65 -0.432436 2 Cl px
31 0.359845 1 K px 57 -0.205518 2 Cl s
6 0.196770 1 K s 5 0.139932 1 K s
Vector 33 Occ=0.000000D+00 E=-2.818505D-02
MO Center= 9.1D-01, -8.7D-14, 4.2D-14, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.160649 2 Cl py 29 -0.671280 1 K py
17 -0.622401 1 K py 67 -0.568821 2 Cl pz
32 0.538080 1 K py 75 -0.407778 2 Cl py
47 -0.393056 1 K dxy 30 0.324039 1 K pz
18 0.297946 1 K pz 33 -0.253426 1 K pz
Vector 34 Occ=0.000000D+00 E=-2.810710D-02
MO Center= 8.5D-01, -8.8D-15, -1.8D-14, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.143651 2 Cl pz 30 -0.691396 1 K pz
18 -0.652830 1 K pz 33 0.589447 1 K pz
66 0.554899 2 Cl py 76 -0.414383 2 Cl pz
48 -0.375179 1 K dxz 29 -0.340496 1 K py
17 -0.323932 1 K py 32 0.296438 1 K py
Vector 35 Occ=0.000000D+00 E=-2.600321D-02
MO Center= 1.5D+00, 6.6D-14, 1.7D-15, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.249333 2 Cl px 64 1.120266 2 Cl s
7 1.076773 1 K s 8 -1.029489 1 K s
57 -0.720251 2 Cl s 31 -0.652150 1 K px
74 -0.529174 2 Cl px 46 -0.354800 1 K dxx
16 -0.183841 1 K px 28 0.141710 1 K px
Vector 36 Occ=0.000000D+00 E=-1.776777D-02
MO Center= -1.4D+00, -2.4D-13, 1.6D-13, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.583027 1 K py 33 -1.051093 1 K pz
17 -0.822515 1 K py 29 -0.777818 1 K py
66 -0.740192 2 Cl py 18 0.546047 1 K pz
30 0.516245 1 K pz 67 0.492127 2 Cl pz
75 0.268805 2 Cl py 47 0.256171 1 K dxy
Vector 37 Occ=0.000000D+00 E=-1.726826D-02
MO Center= -3.0D+00, 6.5D-13, 4.8D-13, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.091133 1 K px 28 -1.672145 1 K px
16 -1.047820 1 K px 8 -0.526379 1 K s
65 -0.361098 2 Cl px 15 0.331568 1 K s
57 0.293362 2 Cl s 46 -0.145841 1 K dxx
22 0.144651 1 K px 74 -0.108376 2 Cl px
Vector 38 Occ=0.000000D+00 E=-1.691928D-02
MO Center= -1.4D+00, -4.3D-13, -6.5D-13, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.567734 1 K pz 32 1.041548 1 K py
18 -0.795261 1 K pz 67 -0.784258 2 Cl pz
30 -0.756818 1 K pz 17 -0.528429 1 K py
66 -0.520369 2 Cl py 29 -0.503020 1 K py
76 0.292310 2 Cl pz 48 0.264033 1 K dxz
Vector 39 Occ=0.000000D+00 E= 9.974351D-03
MO Center= 9.6D-01, 1.9D-14, 1.6D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.691776 2 Cl s 65 -2.402893 2 Cl px
57 -2.350131 2 Cl s 28 -1.904812 1 K px
8 -1.731548 1 K s 7 -0.983155 1 K s
46 -0.564642 1 K dxx 15 0.530027 1 K s
31 -0.516801 1 K px 56 0.498148 2 Cl s
Vector 40 Occ=0.000000D+00 E= 1.078394D-01
MO Center= -1.6D+00, -2.4D-16, 3.0D-15, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.999763 1 K s 8 -5.394890 1 K s
49 -2.328859 1 K dyy 51 -2.328588 1 K dzz
46 -2.173409 1 K dxx 5 -1.185150 1 K s
6 0.952120 1 K s 43 -0.928515 1 K dyy
45 -0.928377 1 K dzz 64 -0.925284 2 Cl s
Vector 41 Occ=0.000000D+00 E= 2.392205D-01
MO Center= 1.6D-01, -2.9D-16, 1.4D-16, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.884697 2 Cl dxy 47 -0.654158 1 K dxy
41 0.640819 1 K dxy 85 -0.591595 2 Cl dxz
48 0.437428 1 K dxz 35 0.434926 1 K dxy
42 -0.428507 1 K dxz 36 -0.290829 1 K dxz
78 0.218891 2 Cl dxy 66 0.164028 2 Cl py
Vector 42 Occ=0.000000D+00 E= 2.412422D-01
MO Center= 1.0D-01, 2.2D-16, 1.7D-16, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.866587 2 Cl dxz 48 -0.677707 1 K dxz
42 0.653806 1 K dxz 84 0.579472 2 Cl dxy
47 -0.453178 1 K dxy 36 0.443289 1 K dxz
41 0.437197 1 K dxy 35 0.296426 1 K dxy
79 0.211935 2 Cl dxz 67 0.169895 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 2.697939D-01
MO Center= 5.3D-02, 1.1D-15, 3.0D-16, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.489183 2 Cl dyy 88 -0.489258 2 Cl dzz
49 0.438927 1 K dyy 51 -0.439057 1 K dzz
87 0.404552 2 Cl dyz 43 -0.362401 1 K dyy
45 0.362398 1 K dzz 50 0.363032 1 K dyz
44 -0.299692 1 K dyz 37 -0.243507 1 K dyy
Vector 44 Occ=0.000000D+00 E= 2.702735D-01
MO Center= 1.7D-01, -5.1D-16, -2.3D-16, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.813488 2 Cl dyz 50 0.755000 1 K dyz
44 -0.622083 1 K dyz 7 0.575609 1 K s
74 0.501031 2 Cl px 49 -0.471482 1 K dyy
65 -0.465446 2 Cl px 38 -0.418166 1 K dyz
86 -0.348806 2 Cl dyy 8 -0.330113 1 K s
Vector 45 Occ=0.000000D+00 E= 2.755804D-01
MO Center= 1.4D-01, 1.3D-16, 5.1D-16, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.920869 1 K s 74 0.827853 2 Cl px
65 -0.720002 2 Cl px 51 -0.629053 1 K dzz
50 -0.611138 1 K dyz 8 -0.514934 1 K s
83 0.496225 2 Cl dxx 44 0.492096 1 K dyz
40 -0.468935 1 K dxx 49 -0.376492 1 K dyy
Vector 46 Occ=0.000000D+00 E= 2.955236D-01
MO Center= 9.5D-02, 2.7D-15, 3.5D-16, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.506655 2 Cl dyy 88 0.506654 2 Cl dzz
49 0.463216 1 K dyy 51 -0.463220 1 K dzz
87 -0.418805 2 Cl dyz 50 0.382883 1 K dyz
43 -0.344662 1 K dyy 45 0.344663 1 K dzz
44 -0.284889 1 K dyz 37 -0.236897 1 K dyy
Vector 47 Occ=0.000000D+00 E= 2.984263D-01
MO Center= 4.1D-01, 6.4D-16, -1.8D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.094694 2 Cl dyz 50 -0.827882 1 K dyz
44 0.609332 1 K dyz 38 0.420006 1 K dyz
81 0.277089 2 Cl dyz 49 0.254597 1 K dyy
88 0.235378 2 Cl dzz 86 -0.217049 2 Cl dyy
74 -0.191770 2 Cl px 7 -0.143256 1 K s
Vector 48 Occ=0.000000D+00 E= 3.154413D-01
MO Center= 1.7D+00, -1.1D-14, 5.1D-15, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.938568 2 Cl py 66 -1.284243 2 Cl py
76 -1.288617 2 Cl pz 72 -0.863059 2 Cl py
67 0.853730 2 Cl pz 73 0.573596 2 Cl pz
32 0.239117 1 K py 84 0.197136 2 Cl dxy
59 0.178960 2 Cl py 33 -0.158956 1 K pz
Vector 49 Occ=0.000000D+00 E= 3.175227D-01
MO Center= 1.7D+00, -2.0D-14, -2.7D-14, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.932039 2 Cl pz 75 1.284165 2 Cl py
67 -1.273789 2 Cl pz 73 -0.881491 2 Cl pz
66 -0.846589 2 Cl py 72 -0.586001 2 Cl py
33 0.238175 1 K pz 85 0.193867 2 Cl dxz
60 0.184901 2 Cl pz 32 0.158300 1 K py
Vector 50 Occ=0.000000D+00 E= 3.182606D-01
MO Center= 1.3D+00, 5.4D-15, 1.4D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.315999 2 Cl px 65 -1.293711 2 Cl px
71 -0.945766 2 Cl px 7 -0.857198 1 K s
28 0.790081 1 K px 25 -0.548893 1 K px
46 0.529787 1 K dxx 31 -0.473291 1 K px
22 0.437075 1 K px 16 0.223744 1 K px
Vector 51 Occ=0.000000D+00 E= 3.574163D-01
MO Center= -1.0D-01, -3.2D-15, 2.2D-15, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.089485 1 K dxy 84 0.884624 2 Cl dxy
48 -0.728510 1 K dxz 41 -0.624702 1 K dxy
85 -0.591526 2 Cl dxz 35 -0.435607 1 K dxy
42 0.417723 1 K dxz 36 0.291280 1 K dxz
75 -0.267736 2 Cl py 78 0.236278 2 Cl dxy
Vector 52 Occ=0.000000D+00 E= 3.584851D-01
MO Center= -3.8D-02, 1.5D-15, 2.3D-15, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.072686 1 K dxz 85 0.905877 2 Cl dxz
47 0.717271 1 K dxy 42 -0.612710 1 K dxz
84 0.605730 2 Cl dxy 36 -0.427588 1 K dxz
41 -0.409699 1 K dxy 35 -0.285913 1 K dxy
76 -0.254702 2 Cl pz 79 0.239682 2 Cl dxz
Vector 53 Occ=0.000000D+00 E= 3.615588D-01
MO Center= 1.1D+00, 2.3D-14, 6.1D-15, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.583067 2 Cl s 56 -4.075298 2 Cl s
64 -2.873365 2 Cl s 83 -2.506174 2 Cl dxx
86 -2.322992 2 Cl dyy 88 -2.330164 2 Cl dzz
8 0.858955 1 K s 31 0.718720 1 K px
65 0.614173 2 Cl px 74 -0.447424 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.422722D-01
MO Center= -7.3D-01, 3.5D-16, 5.6D-16, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.543512 1 K s 28 2.095359 1 K px
64 -1.970625 2 Cl s 65 1.182144 2 Cl px
46 1.101117 1 K dxx 49 -0.838031 1 K dyy
51 -0.838806 1 K dzz 25 -0.610945 1 K px
40 -0.503087 1 K dxx 57 -0.457833 2 Cl s
Vector 55 Occ=0.000000D+00 E= 5.157355D-01
MO Center= -1.5D+00, -5.8D-16, -1.3D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.517349 1 K pz 24 -1.099479 1 K pz
26 1.015095 1 K py 30 -0.865609 1 K pz
23 -0.735543 1 K py 29 -0.579085 1 K py
33 0.520866 1 K pz 32 0.348457 1 K py
14 0.181418 1 K pz 18 -0.160305 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.164507D-01
MO Center= -1.5D+00, 2.4D-15, -1.8D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.517360 1 K py 23 -1.099276 1 K py
27 -1.015103 1 K pz 29 -0.865402 1 K py
24 0.735407 1 K pz 30 0.578948 1 K pz
32 0.520287 1 K py 33 -0.348067 1 K pz
13 0.181420 1 K py 17 -0.160127 1 K py
Vector 57 Occ=0.000000D+00 E= 6.048479D-01
MO Center= -6.0D-01, 3.4D-16, 2.9D-16, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.242732 2 Cl s 25 -1.633432 1 K px
74 -1.288597 2 Cl px 22 1.167045 1 K px
56 -0.978013 2 Cl s 65 0.820091 2 Cl px
88 -0.672085 2 Cl dzz 86 -0.668202 2 Cl dyy
7 0.601582 1 K s 46 -0.586857 1 K dxx
Vector 58 Occ=0.000000D+00 E= 8.989922D-01
MO Center= -1.6D+00, -4.2D-16, 6.2D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.041257 1 K s 7 -2.641045 1 K s
5 -2.095172 1 K s 40 -1.653607 1 K dxx
43 -1.622391 1 K dyy 45 -1.622501 1 K dzz
46 1.201894 1 K dxx 8 1.020568 1 K s
49 0.956625 1 K dyy 51 0.956265 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.506985D+00
MO Center= 1.5D+00, 2.5D-15, -2.0D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.287180 2 Cl s 83 -4.247497 2 Cl dxx
86 -4.263366 2 Cl dyy 88 -4.264275 2 Cl dzz
64 -1.687695 2 Cl s 55 -1.500304 2 Cl s
80 -0.763029 2 Cl dyy 82 -0.760757 2 Cl dzz
77 -0.715987 2 Cl dxx 56 -0.711925 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.766998D+00
MO Center= -1.5D+00, 1.4D-18, 2.5D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.238433 1 K dyz 38 2.088600 1 K dyz
50 0.685858 1 K dyz 43 -0.279784 1 K dyy
45 0.279143 1 K dzz 37 0.261454 1 K dyy
39 -0.260060 1 K dzz 49 0.085915 1 K dyy
51 -0.085340 1 K dzz 81 -0.052285 2 Cl dyz
Vector 61 Occ=0.000000D+00 E= 1.766999D+00
MO Center= -1.5D+00, -1.5D-16, 2.1D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.118977 1 K dyy 45 1.119452 1 K dzz
37 1.043783 1 K dyy 39 -1.044813 1 K dzz
44 0.558935 1 K dyz 38 -0.521522 1 K dyz
49 0.342716 1 K dyy 51 -0.343140 1 K dzz
50 -0.171259 1 K dyz 80 -0.026224 2 Cl dyy
Vector 62 Occ=0.000000D+00 E= 1.779628D+00
MO Center= -1.5D+00, 3.2D-17, 1.9D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.923780 1 K dxz 36 1.777935 1 K dxz
41 -1.286515 1 K dxy 35 1.188982 1 K dxy
48 0.637669 1 K dxz 47 0.426437 1 K dxy
79 0.173642 2 Cl dxz 78 0.116121 2 Cl dxy
73 0.067971 2 Cl pz 70 -0.064959 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.780129D+00
MO Center= -1.5D+00, 5.3D-17, 2.2D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.924373 1 K dxy 35 1.778078 1 K dxy
42 1.286911 1 K dxz 36 -1.189077 1 K dxz
47 0.638351 1 K dxy 48 -0.426893 1 K dxz
78 0.171294 2 Cl dxy 79 -0.114552 2 Cl dxz
72 0.068752 2 Cl py 69 -0.065345 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.841182D+00
MO Center= -1.2D+00, 6.5D-17, -1.7D-16, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.778006 2 Cl s 40 -1.489769 1 K dxx
34 1.181970 1 K dxx 64 -0.894404 2 Cl s
7 0.811951 1 K s 83 -0.647840 2 Cl dxx
37 -0.623753 1 K dyy 39 -0.622474 1 K dzz
86 -0.602456 2 Cl dyy 88 -0.602966 2 Cl dzz
Vector 65 Occ=0.000000D+00 E= 2.063176D+00
MO Center= 1.6D+00, -2.5D-16, 4.4D-17, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.759439 2 Cl pz 70 1.634829 2 Cl pz
72 -1.178542 2 Cl py 69 1.095068 2 Cl py
76 1.067050 2 Cl pz 75 0.714750 2 Cl py
60 -0.642494 2 Cl pz 67 -0.518702 2 Cl pz
59 -0.430365 2 Cl py 66 -0.347443 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.063836D+00
MO Center= 1.6D+00, -1.0D-15, 2.4D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.764639 2 Cl py 69 1.634173 2 Cl py
73 1.182016 2 Cl pz 70 -1.094630 2 Cl pz
75 1.071013 2 Cl py 76 -0.717404 2 Cl pz
59 -0.640472 2 Cl py 66 -0.520495 2 Cl py
60 0.429014 2 Cl pz 67 0.348650 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.103542D+00
MO Center= 1.4D+00, -1.5D-15, -1.5D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.103714 2 Cl px 68 -1.889013 2 Cl px
57 1.479942 2 Cl s 74 -1.365320 2 Cl px
65 0.950953 2 Cl px 58 0.731110 2 Cl px
64 -0.668853 2 Cl s 83 -0.595280 2 Cl dxx
7 0.502878 1 K s 6 -0.406549 1 K s
Vector 68 Occ=0.000000D+00 E= 2.141211D+00
MO Center= 1.7D+00, -5.8D-16, -1.2D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.882636 2 Cl dyy 82 -0.882636 2 Cl dzz
81 0.729514 2 Cl dyz 86 -0.561247 2 Cl dyy
88 0.561247 2 Cl dzz 87 -0.463880 2 Cl dyz
43 -0.038028 1 K dyy 45 0.038028 1 K dzz
44 -0.031431 1 K dyz 37 0.028885 1 K dyy
Vector 69 Occ=0.000000D+00 E= 2.143316D+00
MO Center= 1.7D+00, 3.7D-16, 7.1D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.764460 2 Cl dyz 87 -1.122067 2 Cl dyz
82 0.382511 2 Cl dzz 80 -0.346668 2 Cl dyy
88 -0.235582 2 Cl dzz 86 0.228122 2 Cl dyy
44 -0.075660 1 K dyz 38 0.057419 1 K dyz
50 0.051633 1 K dyz 71 0.042415 2 Cl px
Vector 70 Occ=0.000000D+00 E= 2.163566D+00
MO Center= 1.6D+00, 1.1D-15, 1.7D-15, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.577924 2 Cl dxz 78 1.055274 2 Cl dxy
85 -1.040394 2 Cl dxz 84 -0.695789 2 Cl dxy
42 0.277168 1 K dxz 48 -0.238165 1 K dxz
36 -0.200521 1 K dxz 41 0.185362 1 K dxy
47 -0.159279 1 K dxy 35 -0.134103 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.169977D+00
MO Center= 1.6D+00, 2.5D-16, -3.4D-16, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.577744 2 Cl dxy 79 -1.055154 2 Cl dxz
84 -1.042495 2 Cl dxy 85 0.697194 2 Cl dxz
41 0.274465 1 K dxy 47 -0.237413 1 K dxy
35 -0.197987 1 K dxy 42 -0.183555 1 K dxz
48 0.158776 1 K dxz 36 0.132409 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.236757D+00
MO Center= 1.7D+00, -2.1D-16, 3.3D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.082187 2 Cl dxx 57 -0.665239 2 Cl s
86 0.613681 2 Cl dyy 74 0.604255 2 Cl px
88 0.600688 2 Cl dzz 71 -0.582291 2 Cl px
83 -0.569066 2 Cl dxx 80 -0.537227 2 Cl dyy
82 -0.517551 2 Cl dzz 28 0.479911 1 K px
Vector 73 Occ=0.000000D+00 E= 3.548857D+00
MO Center= -1.5D+00, -1.4D-15, -1.9D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100013 1 K pz 21 -1.823348 1 K pz
23 1.404754 1 K py 20 -1.219685 1 K py
27 -0.993101 1 K pz 26 -0.664311 1 K py
14 0.526231 1 K pz 13 0.352009 1 K py
30 0.301052 1 K pz 29 0.201381 1 K py
Vector 74 Occ=0.000000D+00 E= 3.549200D+00
MO Center= -1.5D+00, 8.0D-16, -3.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100110 1 K py 20 -1.823338 1 K py
24 -1.404819 1 K pz 21 1.219678 1 K pz
26 -0.993213 1 K py 27 0.664387 1 K pz
13 0.526210 1 K py 14 -0.351996 1 K pz
29 0.301052 1 K py 30 -0.201381 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.597999D+00
MO Center= -1.5D+00, -1.1D-16, 1.1D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.580836 1 K px 19 -2.201929 1 K px
25 -1.269637 1 K px 57 0.718549 2 Cl s
12 0.630450 1 K px 28 0.397810 1 K px
7 0.350021 1 K s 74 -0.296973 2 Cl px
86 -0.279509 2 Cl dyy 88 -0.279440 2 Cl dzz
Vector 76 Occ=0.000000D+00 E= 4.253811D+00
MO Center= 1.6D+00, 4.7D-16, 2.8D-18, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.587970 2 Cl s 56 7.387122 2 Cl s
86 -3.729909 2 Cl dyy 88 -3.730195 2 Cl dzz
83 -3.706345 2 Cl dxx 55 -3.625294 2 Cl s
6 -3.535978 1 K s 77 -3.156792 2 Cl dxx
80 -3.141495 2 Cl dyy 82 -3.140331 2 Cl dzz
Vector 77 Occ=0.000000D+00 E= 4.357559D+00
MO Center= -1.5D+00, 5.7D-16, 3.2D-15, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.175781 1 K s 5 -23.208321 1 K s
40 -9.642326 1 K dxx 43 -9.605171 1 K dyy
45 -9.605126 1 K dzz 4 1.790012 1 K s
57 0.945019 2 Cl s 34 0.872959 1 K dxx
37 0.855446 1 K dyy 39 0.855410 1 K dzz
Vector 78 Occ=0.000000D+00 E= 1.406522D+01
MO Center= 1.7D+00, 4.5D-17, -2.9D-17, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.064724 2 Cl s 57 3.725829 2 Cl s
54 -3.139021 2 Cl s 77 -2.538412 2 Cl dxx
80 -2.536292 2 Cl dyy 82 -2.536729 2 Cl dzz
83 -1.696229 2 Cl dxx 86 -1.701633 2 Cl dyy
88 -1.701554 2 Cl dzz 55 1.427739 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646451D+01
MO Center= -1.5D+00, 6.5D-17, 1.4D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.266530 1 K s 5 -18.635022 1 K s
4 5.951748 1 K s 40 -5.554081 1 K dxx
43 -5.547116 1 K dyy 45 -5.547114 1 K dzz
3 -3.125858 1 K s 34 1.801302 1 K dxx
37 1.798548 1 K dyy 39 1.798547 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.002272D+01
MO Center= -1.6D+00, -1.4D-16, -6.8D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.273311 1 K s 5 -48.778678 1 K s
40 -46.672680 1 K dxx 43 -46.735234 1 K dyy
45 -46.735238 1 K dzz 34 -26.242963 1 K dxx
37 -26.217889 1 K dyy 39 -26.217886 1 K dzz
3 -5.387913 1 K s 7 4.966285 1 K s
Vector 81 Occ=0.000000D+00 E= 2.557018D+01
MO Center= 1.7D+00, -1.6D-16, -2.7D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.858309 2 Cl pz 60 2.829991 2 Cl pz
70 -2.006514 2 Cl pz 62 1.911585 2 Cl py
59 1.892647 2 Cl py 69 -1.341920 2 Cl py
73 1.039902 2 Cl pz 72 0.695468 2 Cl py
76 -0.502964 2 Cl pz 75 -0.336373 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.558345D+01
MO Center= 1.7D+00, -3.5D-16, 2.5D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.858246 2 Cl py 59 2.829782 2 Cl py
69 -2.005977 2 Cl py 63 -1.911543 2 Cl pz
60 -1.892507 2 Cl pz 70 1.341561 2 Cl pz
72 1.039650 2 Cl py 73 -0.695299 2 Cl pz
75 -0.502802 2 Cl py 76 0.336265 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.570038D+01
MO Center= 1.7D+00, 4.5D-18, 1.4D-18, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.790264 1 K s 61 3.448854 2 Cl px
58 3.418184 2 Cl px 68 -2.441495 2 Cl px
71 1.303282 2 Cl px 5 -1.181480 1 K s
40 -0.986494 1 K dxx 43 -0.938958 1 K dyy
45 -0.938958 1 K dzz 74 -0.714772 2 Cl px
Vector 84 Occ=0.000000D+00 E= 9.367208D+01
MO Center= -1.5D+00, 3.8D-17, 4.6D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929535 1 K pz 14 -0.640609 1 K pz
10 0.621750 1 K py 21 0.526866 1 K pz
13 -0.428493 1 K py 24 -0.384870 1 K pz
20 0.352412 1 K py 23 -0.257433 1 K py
27 0.159655 1 K pz 26 0.106790 1 K py
Vector 85 Occ=0.000000D+00 E= 9.367210D+01
MO Center= -1.5D+00, 8.1D-17, -4.9D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929535 1 K py 13 -0.640609 1 K py
11 -0.621750 1 K pz 20 0.526867 1 K py
14 0.428493 1 K pz 23 -0.384871 1 K py
21 -0.352413 1 K pz 24 0.257434 1 K pz
26 0.159656 1 K py 27 -0.106791 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.369893D+01
MO Center= -1.5D+00, 9.0D-18, 1.6D-18, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118413 1 K px 12 -0.771568 1 K px
19 0.638252 1 K px 22 -0.472817 1 K px
25 0.202697 1 K px 57 -0.097651 2 Cl s
28 -0.071184 1 K px 7 -0.060104 1 K s
6 -0.057451 1 K s 65 -0.042294 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208314D+02
MO Center= 1.7D+00, 1.1D-17, 8.1D-19, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978292 2 Cl s 54 -1.762508 2 Cl s
52 -1.555121 2 Cl s 56 1.135362 2 Cl s
57 0.836095 2 Cl s 55 0.798376 2 Cl s
77 -0.601604 2 Cl dxx 80 -0.601162 2 Cl dyy
82 -0.601167 2 Cl dzz 83 -0.377099 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937542D+02
MO Center= -1.5D+00, 8.1D-18, -1.9D-18, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.193867 1 K s 40 -4.657461 1 K dxx
43 -4.667282 1 K dyy 45 -4.667282 1 K dzz
34 -3.812631 1 K dxx 37 -3.808852 1 K dyy
39 -3.808852 1 K dzz 4 -1.917977 1 K s
2 -1.846635 1 K s 5 -1.718966 1 K s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 19 20
overlap 1.000 0.901 1.000 1.000 0.902 0.996 1.000 1.000 1.000 0.997
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 0.999 0.997 1.000 0.999 1.000 0.998 0.999 0.999 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 38 37 36 39 40
overlap 0.999 0.999 0.975 0.991 0.999 0.986 0.999 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 45 43 41 44 46 47 49 48 50
overlap 0.981 0.640 0.850 1.000 0.841 0.850 0.779 0.997 1.000 0.998
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 53 51 54 55 56 57 58 59 60
overlap 0.982 1.000 1.000 0.997 1.000 1.000 0.999 1.000 0.999 0.735
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 69 68 70
overlap 0.735 1.000 1.000 1.000 1.000 1.000 0.964 0.954 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 0.990 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88
beta 81 82 83 84 85 86 87 88
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
center of mass
--------------
x = -0.01926824 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 661.651898952128 0.000000000000
0.000000000000 0.000000000000 661.651898952128
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -17.000000 36.000000
1 1 0 0 -2.445601 -2.351415 0.763593 -0.857779
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 0.000000 0.000000
2 2 0 0 -6.383884 -169.428972 -159.099791 322.144879
2 1 1 0 0.000000 0.000000 0.000000 -0.000000
2 1 0 1 0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -15.775554 -8.470835 -7.304719 0.000000
2 0 1 1 0.773750 -0.005771 0.779521 0.000000
2 0 0 2 -15.136042 -8.475605 -6.660437 0.000000
Line search:
step= 1.00 grad=-7.4D-04 hess= 1.9D-04 energy= -1059.936640 mode=downhill
new step= 1.93 predicted energy= -1059.936806
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 K 19.0000 -1.55170142 0.00000000 0.00000000
2 Cl 17.0000 1.70263698 0.00000000 0.00000000
Atomic Mass
-----------
K 38.963710
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 52.5219661960
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.0157246950 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
Time after variat. SCF: 45.0
Time prior to 1st pass: 45.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253836
Stack Space remaining (MW): 62.26 62258348
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1059.9368411894 -1.11D+03 1.58D-04 3.92D-05 45.8
1.56D-04 3.82D-05
d= 0,ls=0.0,diis 2 -1059.9368688293 -2.76D-05 2.84D-05 6.45D-06 46.6
2.47D-05 5.36D-06
d= 0,ls=0.0,diis 3 -1059.9368714926 -2.66D-06 8.89D-06 8.71D-07 47.3
8.21D-06 7.40D-07
d= 0,ls=0.0,diis 4 -1059.9368719086 -4.16D-07 5.42D-07 6.76D-09 48.0
5.66D-07 6.79D-09
Total DFT energy = -1059.936871908645
One electron energy = -1557.210201816973
Coulomb energy = 506.269187449403
Exchange-Corr. energy = -61.517823737112
Nuclear repulsion energy = 52.521966196036
Numeric. integr. density = 34.999999945953
Total iterative time = 3.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300046D+02
MO Center= -1.6D+00, 7.3D-18, 1.1D-20, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121063 1 K s 5 0.054332 1 K s
3 0.035869 1 K s 40 0.030310 1 K dxx
43 0.030330 1 K dyy 45 0.030330 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017727D+02
MO Center= 1.7D+00, 1.1D-17, -9.1D-18, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653940 2 Cl s 52 0.411620 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342211D+01
MO Center= -1.6D+00, 5.7D-16, -4.3D-16, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560616 1 K s 3 0.528594 1 K s
2 -0.336805 1 K s 6 -0.223407 1 K s
5 0.172463 1 K s 1 -0.119986 1 K s
40 0.054720 1 K dxx 43 0.054797 1 K dyy
45 0.054797 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076770D+01
MO Center= -1.6D+00, -6.8D-16, -1.1D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761518 1 K pz 13 0.509291 1 K py
11 0.081882 1 K pz 21 0.064943 1 K pz
10 0.054761 1 K py 20 0.043433 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076767D+01
MO Center= -1.6D+00, -1.5D-16, 1.1D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761519 1 K py 14 -0.509292 1 K pz
10 0.081882 1 K py 20 0.064941 1 K py
11 -0.054761 1 K pz 21 -0.043432 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076751D+01
MO Center= -1.6D+00, 4.4D-16, 1.3D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916131 1 K px 9 0.098507 1 K px
19 0.078131 1 K px
Vector 7 Occ=1.000000D+00 E=-9.682810D+00
MO Center= 1.7D+00, 2.1D-16, -1.8D-16, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.612118 2 Cl s 54 0.501407 2 Cl s
53 -0.327393 2 Cl s 52 -0.121807 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.458250D+00
MO Center= 1.7D+00, -3.7D-18, -1.4D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025330 2 Cl pz 59 0.685711 2 Cl py
63 0.277248 2 Cl pz 62 0.185416 2 Cl py
70 0.044084 2 Cl pz 69 0.029482 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.435394D+00
MO Center= 1.7D+00, 6.8D-16, -4.7D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234110 2 Cl px 61 0.333562 2 Cl px
68 0.051757 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.434490D+00
MO Center= 1.7D+00, -8.6D-16, 6.6D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025887 2 Cl py 60 -0.686084 2 Cl pz
62 0.277274 2 Cl py 63 -0.185433 2 Cl pz
69 0.042948 2 Cl py 70 -0.028723 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.594559D+00
MO Center= -1.6D+00, -7.0D-16, -1.1D-15, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890466 1 K s 5 0.510736 1 K s
4 -0.430503 1 K s 3 -0.276595 1 K s
2 0.123008 1 K s 40 -0.066345 1 K dxx
43 -0.065726 1 K dyy 45 -0.065672 1 K dzz
1 0.041530 1 K s 34 -0.027022 1 K dxx
Vector 12 Occ=1.000000D+00 E=-1.017223D+00
MO Center= 1.6D+00, 8.2D-16, 1.0D-16, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.745708 2 Cl s 55 -0.416256 2 Cl s
57 0.328783 2 Cl s 54 -0.227645 2 Cl s
53 0.111514 2 Cl s 88 0.073084 2 Cl dzz
86 0.057843 2 Cl dyy 83 0.052352 2 Cl dxx
22 0.048038 1 K px 52 0.038892 2 Cl s
Vector 13 Occ=1.000000D+00 E=-9.612179D-01
MO Center= -1.6D+00, 1.3D-15, 1.4D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.452114 1 K pz 23 0.302363 1 K py
27 0.291976 1 K pz 14 -0.264832 1 K pz
21 0.218035 1 K pz 26 0.195267 1 K py
13 -0.177113 1 K py 20 0.145817 1 K py
11 -0.026362 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.609291D-01
MO Center= -1.6D+00, -5.8D-17, 1.4D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452275 1 K py 24 -0.302471 1 K pz
26 0.291800 1 K py 13 -0.264873 1 K py
20 0.218072 1 K py 27 -0.195149 1 K pz
14 0.177141 1 K pz 21 -0.145841 1 K pz
10 -0.026366 1 K py
Vector 15 Occ=1.000000D+00 E=-9.596860D-01
MO Center= -1.5D+00, 7.2D-16, -3.8D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.541840 1 K px 25 0.348410 1 K px
12 -0.317145 1 K px 19 0.261166 1 K px
56 -0.088454 2 Cl s 55 0.046596 2 Cl s
9 -0.031569 1 K px 57 -0.028620 2 Cl s
28 0.025470 1 K px 54 0.025194 2 Cl s
Vector 16 Occ=1.000000D+00 E=-5.751314D-01
MO Center= 1.7D+00, -3.0D-16, -5.4D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.505094 2 Cl pz 72 0.337793 2 Cl py
60 -0.305099 2 Cl pz 76 0.270502 2 Cl pz
70 0.230831 2 Cl pz 59 -0.204041 2 Cl py
75 0.180904 2 Cl py 69 0.154373 2 Cl py
63 -0.075428 2 Cl pz 62 -0.050444 2 Cl py
Vector 17 Occ=1.000000D+00 E=-5.291240D-01
MO Center= 1.7D+00, -2.4D-15, 4.7D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.575314 2 Cl px 74 0.361860 2 Cl px
58 -0.354484 2 Cl px 68 0.269100 2 Cl px
57 -0.088607 2 Cl s 61 -0.087172 2 Cl px
65 -0.083640 2 Cl px 56 0.072231 2 Cl s
7 -0.050887 1 K s 22 0.047016 1 K px
Vector 18 Occ=1.000000D+00 E=-5.199362D-01
MO Center= 1.7D+00, -3.3D-16, 1.8D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.486444 2 Cl py 73 -0.325320 2 Cl pz
59 -0.298437 2 Cl py 75 0.294476 2 Cl py
69 0.227307 2 Cl py 60 0.199586 2 Cl pz
76 -0.196937 2 Cl pz 70 -0.152016 2 Cl pz
62 -0.073375 2 Cl py 63 0.049071 2 Cl pz
Vector 19 Occ=0.000000D+00 E=-2.087751D-01
MO Center= -1.7D+00, -2.3D-14, 4.6D-15, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.632340 1 K s 6 -0.453841 1 K s
51 0.163124 1 K dzz 49 0.160382 1 K dyy
4 0.123223 1 K s 8 0.117792 1 K s
46 0.117515 1 K dxx 57 -0.114905 2 Cl s
5 -0.102497 1 K s 56 -0.087069 2 Cl s
Vector 20 Occ=0.000000D+00 E=-1.342689D-01
MO Center= -1.4D+00, -1.5D-13, -2.3D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.649871 1 K pz 29 0.436804 1 K py
33 0.210573 1 K pz 24 -0.154506 1 K pz
32 0.141563 1 K py 23 -0.103847 1 K py
73 -0.074928 2 Cl pz 48 0.067216 1 K dxz
14 0.061397 1 K pz 67 0.058146 2 Cl pz
Vector 21 Occ=0.000000D+00 E=-1.324959D-01
MO Center= -1.5D+00, -2.2D-13, 1.4D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.652384 1 K py 30 -0.438514 1 K pz
32 0.223109 1 K py 23 -0.155124 1 K py
33 -0.149940 1 K pz 24 0.104273 1 K pz
72 -0.070187 2 Cl py 13 0.061548 1 K py
20 -0.052643 1 K py 73 0.047197 2 Cl pz
Vector 22 Occ=0.000000D+00 E=-1.315134D-01
MO Center= -1.4D+00, 3.4D-13, 3.6D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.633633 1 K px 31 0.392949 1 K px
57 -0.273957 2 Cl s 46 -0.237048 1 K dxx
8 0.179014 1 K s 64 0.156926 2 Cl s
56 -0.152792 2 Cl s 22 -0.149127 1 K px
55 0.078481 2 Cl s 40 -0.067431 1 K dxx
Vector 23 Occ=0.000000D+00 E=-1.043143D-01
MO Center= -1.4D+00, 2.3D-14, 3.3D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.970134 1 K dxz 47 0.648942 1 K dxy
36 0.353999 1 K dxz 42 0.344651 1 K dxz
67 0.299273 2 Cl pz 35 0.236798 1 K dxy
41 0.230545 1 K dxy 66 0.200218 2 Cl py
33 -0.133753 1 K pz 76 -0.121360 2 Cl pz
Vector 24 Occ=0.000000D+00 E=-1.020675D-01
MO Center= -1.4D+00, 1.4D-14, -9.1D-15, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.979614 1 K dxy 48 -0.655305 1 K dxz
35 0.359938 1 K dxy 41 0.351368 1 K dxy
66 0.290744 2 Cl py 36 -0.240776 1 K dxz
42 -0.235043 1 K dxz 67 -0.194454 2 Cl pz
75 -0.137217 2 Cl py 32 -0.112191 1 K py
Vector 25 Occ=0.000000D+00 E=-9.703772D-02
MO Center= -1.5D+00, 5.0D-15, 9.1D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.169899 1 K dyz 38 0.430298 1 K dyz
44 0.421763 1 K dyz 51 0.255329 1 K dzz
49 -0.200920 1 K dyy 64 -0.147182 2 Cl s
57 0.124655 2 Cl s 7 0.117305 1 K s
39 0.097759 1 K dzz 45 0.093062 1 K dzz
Vector 26 Occ=0.000000D+00 E=-9.702402D-02
MO Center= -1.5D+00, -2.9D-15, 3.4D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.590228 1 K dyy 51 -0.591376 1 K dzz
50 0.461392 1 K dyz 37 0.217014 1 K dyy
39 -0.217595 1 K dzz 43 0.212755 1 K dyy
45 -0.213215 1 K dzz 38 0.169705 1 K dyz
44 0.166330 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.582891D-02
MO Center= -2.3D-01, 1.5D-14, -2.0D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.061904 2 Cl s 57 -0.883987 2 Cl s
7 -0.802063 1 K s 46 0.571966 1 K dxx
28 -0.369004 1 K px 40 0.233559 1 K dxx
49 -0.232294 1 K dyy 34 0.209215 1 K dxx
8 0.186438 1 K s 15 0.180890 1 K s
Vector 28 Occ=0.000000D+00 E=-7.707850D-02
MO Center= -2.1D+00, -8.3D-14, 6.9D-14, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.481224 1 K s 8 -1.253861 1 K s
15 -0.577418 1 K s 46 0.292205 1 K dxx
6 -0.239093 1 K s 28 0.216402 1 K px
57 -0.163911 2 Cl s 74 0.113113 2 Cl px
40 0.109043 1 K dxx 71 0.094686 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.827552D-02
MO Center= -1.2D+00, 2.3D-15, 3.4D-15, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -0.654908 1 K pz 18 0.604388 1 K pz
29 -0.433959 1 K py 17 0.400314 1 K py
33 0.375995 1 K pz 32 0.249070 1 K py
67 0.211874 2 Cl pz 66 0.140749 2 Cl py
24 0.085836 1 K pz 48 -0.068296 1 K dxz
Vector 30 Occ=0.000000D+00 E=-5.748190D-02
MO Center= -1.3D+00, 7.6D-14, -4.7D-14, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.636544 1 K py 17 0.622723 1 K py
30 0.421613 1 K pz 18 -0.412639 1 K pz
32 0.365462 1 K py 33 -0.242137 1 K pz
66 0.168340 2 Cl py 67 -0.111126 2 Cl pz
23 0.084745 1 K py 24 -0.056135 1 K pz
Vector 31 Occ=0.000000D+00 E=-5.454878D-02
MO Center= -1.1D+00, -1.3D-14, 4.6D-15, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.849568 1 K px 28 -0.593762 1 K px
7 0.402758 1 K s 8 -0.376259 1 K s
57 0.303925 2 Cl s 65 0.243388 2 Cl px
31 0.193805 1 K px 64 -0.193983 2 Cl s
46 -0.189359 1 K dxx 74 -0.183010 2 Cl px
Vector 32 Occ=0.000000D+00 E=-3.723148D-02
MO Center= -5.2D-01, -1.7D-14, -5.5D-14, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.429640 1 K s 7 -2.991838 1 K s
15 -1.635356 1 K s 28 -0.783779 1 K px
64 0.639808 2 Cl s 31 0.386006 1 K px
65 -0.382993 2 Cl px 57 -0.365430 2 Cl s
6 0.186227 1 K s 16 -0.153787 1 K px
Vector 33 Occ=0.000000D+00 E=-3.148567D-02
MO Center= 1.0D+00, 8.2D-14, 1.2D-13, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.108452 2 Cl pz 66 0.742921 2 Cl py
30 -0.483021 1 K pz 18 -0.480521 1 K pz
48 -0.407406 1 K dxz 76 -0.355081 2 Cl pz
29 -0.323724 1 K py 17 -0.322045 1 K py
33 0.278715 1 K pz 47 -0.273037 1 K dxy
Vector 34 Occ=0.000000D+00 E=-2.768683D-02
MO Center= 1.2D+00, -1.3D-14, -4.6D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.452248 1 K s 7 1.351060 1 K s
64 1.228208 2 Cl s 65 1.123061 2 Cl px
57 -0.796764 2 Cl s 31 -0.572986 1 K px
74 -0.477512 2 Cl px 46 -0.354025 1 K dxx
16 -0.262215 1 K px 40 -0.144412 1 K dxx
Vector 35 Occ=0.000000D+00 E=-2.735787D-02
MO Center= 9.3D-01, -2.3D-14, 1.6D-14, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.063177 2 Cl py 67 -0.712385 2 Cl pz
29 -0.610150 1 K py 17 -0.565507 1 K py
32 0.497841 1 K py 30 0.408991 1 K pz
18 0.379105 1 K pz 75 -0.372046 2 Cl py
47 -0.363048 1 K dxy 33 -0.333870 1 K pz
Vector 36 Occ=0.000000D+00 E=-1.910527D-02
MO Center= -3.4D+00, -2.1D-13, 9.2D-14, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.071755 1 K px 28 -1.617746 1 K px
16 -1.046609 1 K px 8 -0.722511 1 K s
65 -0.465103 2 Cl px 15 0.423674 1 K s
7 0.215173 1 K s 57 0.200780 2 Cl s
22 0.139976 1 K px 46 -0.100297 1 K dxx
Vector 37 Occ=0.000000D+00 E=-1.888599D-02
MO Center= -1.6D+00, -1.8D-14, -2.6D-14, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.632469 1 K pz 32 1.081045 1 K py
18 -0.888803 1 K pz 30 -0.856723 1 K pz
17 -0.588876 1 K py 29 -0.567748 1 K py
67 -0.569458 2 Cl pz 66 -0.375498 2 Cl py
48 0.212556 1 K dxz 76 0.189372 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.791184D-02
MO Center= -1.4D+00, 1.5D-13, -1.0D-13, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.583739 1 K py 33 -1.047855 1 K pz
17 -0.823908 1 K py 29 -0.789153 1 K py
66 -0.727608 2 Cl py 18 0.544853 1 K pz
30 0.521754 1 K pz 67 0.482905 2 Cl pz
75 0.260946 2 Cl py 47 0.250877 1 K dxy
Vector 39 Occ=0.000000D+00 E= 8.469569D-03
MO Center= 1.1D+00, 6.2D-14, 1.1D-15, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.402323 2 Cl s 65 -2.350684 2 Cl px
57 -2.254725 2 Cl s 8 -1.813049 1 K s
28 -1.702682 1 K px 7 -0.698571 1 K s
31 -0.600626 1 K px 15 0.554682 1 K s
46 -0.546410 1 K dxx 88 0.465080 2 Cl dzz
Vector 40 Occ=0.000000D+00 E= 1.078654D-01
MO Center= -1.6D+00, 5.3D-16, -8.0D-15, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.892074 1 K s 8 -5.362052 1 K s
49 -2.325404 1 K dyy 51 -2.325022 1 K dzz
46 -2.171879 1 K dxx 5 -1.184773 1 K s
6 0.950703 1 K s 43 -0.929114 1 K dyy
45 -0.929676 1 K dzz 65 0.881883 2 Cl px
Vector 41 Occ=0.000000D+00 E= 2.141252D-01
MO Center= 6.7D-01, -1.6D-16, -4.0D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.024584 2 Cl dxz 84 0.685213 2 Cl dxy
42 0.526675 1 K dxz 48 -0.462586 1 K dxz
36 0.354444 1 K dxz 41 0.352226 1 K dxy
47 -0.309365 1 K dxy 79 0.259835 2 Cl dxz
35 0.237043 1 K dxy 78 0.173770 2 Cl dxy
Vector 42 Occ=0.000000D+00 E= 2.279273D-01
MO Center= 1.4D+00, 7.4D-16, -2.7D-16, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.235566 2 Cl dyz 7 -0.513638 1 K s
65 0.405506 2 Cl px 88 0.386569 2 Cl dzz
8 0.359225 1 K s 81 0.318950 2 Cl dyz
83 -0.309938 2 Cl dxx 51 0.290968 1 K dzz
28 0.283325 1 K px 74 -0.271486 2 Cl px
Vector 43 Occ=0.000000D+00 E= 2.345707D-01
MO Center= 1.5D+00, 4.4D-16, 8.2D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.681426 2 Cl dyy 88 -0.681424 2 Cl dzz
87 0.563204 2 Cl dyz 80 0.174890 2 Cl dyy
82 -0.174890 2 Cl dzz 81 0.144548 2 Cl dyz
49 0.126036 1 K dyy 51 -0.126036 1 K dzz
43 -0.122261 1 K dyy 45 0.122262 1 K dzz
Vector 44 Occ=0.000000D+00 E= 2.378199D-01
MO Center= 2.4D-01, -1.1D-15, -2.1D-16, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.905941 2 Cl dxy 47 -0.643797 1 K dxy
41 0.624853 1 K dxy 85 -0.605872 2 Cl dxz
48 0.430555 1 K dxz 35 0.420740 1 K dxy
42 -0.417884 1 K dxz 36 -0.281379 1 K dxz
78 0.223601 2 Cl dxy 66 0.191358 2 Cl py
Vector 45 Occ=0.000000D+00 E= 2.672111D-01
MO Center= 4.5D-01, -1.3D-15, 7.6D-16, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.034158 1 K s 74 0.645058 2 Cl px
65 -0.609965 2 Cl px 49 -0.600634 1 K dyy
8 -0.523029 1 K s 40 -0.514697 1 K dxx
87 0.516409 2 Cl dyz 86 -0.476501 2 Cl dyy
51 -0.457995 1 K dzz 83 0.450147 2 Cl dxx
Vector 46 Occ=0.000000D+00 E= 2.845115D-01
MO Center= -1.4D+00, -1.7D-15, 1.7D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.626270 1 K dyy 51 -0.626083 1 K dzz
50 0.518468 1 K dyz 43 -0.484337 1 K dyy
45 0.484338 1 K dzz 44 -0.401026 1 K dyz
37 -0.329967 1 K dyy 39 0.329921 1 K dzz
38 -0.273190 1 K dyz 86 -0.165803 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 2.852161D-01
MO Center= -1.2D+00, -1.2D-15, -2.6D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.214336 1 K dyz 44 -0.936644 1 K dyz
38 -0.638507 1 K dyz 87 -0.403821 2 Cl dyz
51 0.366642 1 K dzz 7 -0.229372 1 K s
45 -0.196228 1 K dzz 43 0.191592 1 K dyy
57 -0.188172 2 Cl s 86 0.175725 2 Cl dyy
Vector 48 Occ=0.000000D+00 E= 2.921260D-01
MO Center= 1.7D+00, 4.8D-15, 1.7D-15, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.938756 2 Cl pz 67 -1.315292 2 Cl pz
75 1.297312 2 Cl py 66 -0.880084 2 Cl py
73 -0.829641 2 Cl pz 72 -0.555173 2 Cl py
33 0.236256 1 K pz 85 0.192148 2 Cl dxz
60 0.175031 2 Cl pz 32 0.158099 1 K py
Vector 49 Occ=0.000000D+00 E= 3.133662D-01
MO Center= 1.7D+00, -1.7D-14, 1.1D-14, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.926028 2 Cl py 76 -1.288812 2 Cl pz
66 -1.279245 2 Cl py 67 0.856053 2 Cl pz
72 -0.850966 2 Cl py 73 0.569408 2 Cl pz
32 0.225440 1 K py 84 0.221779 2 Cl dxy
59 0.176759 2 Cl py 33 -0.150845 1 K pz
Vector 50 Occ=0.000000D+00 E= 3.161902D-01
MO Center= 1.6D+00, -7.8D-15, -3.7D-15, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.343108 2 Cl px 65 -1.433982 2 Cl px
71 -0.965247 2 Cl px 7 -0.842447 1 K s
28 0.604409 1 K px 25 -0.498071 1 K px
57 0.452974 2 Cl s 31 -0.428872 1 K px
46 0.423594 1 K dxx 22 0.387734 1 K px
Vector 51 Occ=0.000000D+00 E= 3.356909D-01
MO Center= -6.1D-01, 1.2D-15, 2.3D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.166876 1 K dxz 47 0.780378 1 K dxy
42 -0.722804 1 K dxz 85 0.705162 2 Cl dxz
36 -0.501807 1 K dxz 41 -0.483395 1 K dxy
84 0.471601 2 Cl dxy 35 -0.335597 1 K dxy
76 -0.266658 2 Cl pz 79 0.196731 2 Cl dxz
Vector 52 Occ=0.000000D+00 E= 3.497953D-01
MO Center= -1.8D-01, -8.7D-15, 6.2D-15, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.079610 1 K dxy 84 0.852483 2 Cl dxy
48 -0.722015 1 K dxz 41 -0.638372 1 K dxy
85 -0.570117 2 Cl dxz 35 -0.447751 1 K dxy
42 0.426927 1 K dxz 36 0.299444 1 K dxz
75 -0.275640 2 Cl py 78 0.229216 2 Cl dxy
Vector 53 Occ=0.000000D+00 E= 3.542630D-01
MO Center= 1.2D+00, 3.1D-14, -1.5D-14, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.447607 2 Cl s 56 -4.033888 2 Cl s
64 -2.964061 2 Cl s 83 -2.502709 2 Cl dxx
88 -2.277490 2 Cl dzz 86 -2.259564 2 Cl dyy
8 0.859204 1 K s 65 0.736560 2 Cl px
31 0.685407 1 K px 74 -0.499672 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.432801D-01
MO Center= -7.4D-01, 5.9D-17, 4.0D-16, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.325839 1 K s 28 1.944515 1 K px
64 -1.605007 2 Cl s 46 1.091059 1 K dxx
57 -1.051734 2 Cl s 65 0.904515 2 Cl px
49 -0.848491 1 K dyy 51 -0.845597 1 K dzz
74 0.603537 2 Cl px 86 0.587341 2 Cl dyy
Vector 55 Occ=0.000000D+00 E= 5.154830D-01
MO Center= -1.6D+00, -5.0D-16, -2.6D-16, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.517408 1 K pz 24 -1.099093 1 K pz
26 1.014674 1 K py 30 -0.864677 1 K pz
23 -0.734951 1 K py 29 -0.578205 1 K py
33 0.523715 1 K pz 32 0.350210 1 K py
14 0.181385 1 K pz 18 -0.160627 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.162330D-01
MO Center= -1.6D+00, -1.1D-15, 3.1D-16, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.516987 1 K py 23 -1.098444 1 K py
27 -1.014392 1 K pz 29 -0.865539 1 K py
24 0.734517 1 K pz 30 0.578772 1 K pz
32 0.523689 1 K py 33 -0.350178 1 K pz
13 0.181276 1 K py 17 -0.160606 1 K py
Vector 57 Occ=0.000000D+00 E= 5.825343D-01
MO Center= -7.8D-01, 1.2D-16, -2.3D-16, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.707344 2 Cl s 25 1.663314 1 K px
22 -1.196443 1 K px 74 1.166688 2 Cl px
65 -0.840982 2 Cl px 56 0.790192 2 Cl s
28 -0.763777 1 K px 7 -0.630326 1 K s
86 0.505135 2 Cl dyy 88 0.494461 2 Cl dzz
Vector 58 Occ=0.000000D+00 E= 8.993160D-01
MO Center= -1.6D+00, 6.6D-18, -1.1D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.046414 1 K s 7 -2.653230 1 K s
5 -2.095620 1 K s 40 -1.654511 1 K dxx
43 -1.624250 1 K dyy 45 -1.624363 1 K dzz
46 1.188867 1 K dxx 8 1.014750 1 K s
49 0.955813 1 K dyy 51 0.955658 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.489441D+00
MO Center= 1.6D+00, 3.3D-15, 1.3D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.229028 2 Cl s 86 -4.247699 2 Cl dyy
88 -4.260239 2 Cl dzz 83 -4.222137 2 Cl dxx
64 -1.645402 2 Cl s 55 -1.493049 2 Cl s
80 -0.757349 2 Cl dyy 77 -0.730391 2 Cl dxx
82 -0.732895 2 Cl dzz 56 -0.718961 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.766102D+00
MO Center= -1.5D+00, 1.3D-17, 2.1D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.770839 1 K dyz 38 1.652087 1 K dyz
43 -0.740209 1 K dyy 45 0.739030 1 K dzz
37 0.690957 1 K dyy 39 -0.689084 1 K dzz
50 0.542765 1 K dyz 49 0.227215 1 K dyy
51 -0.226172 1 K dzz 81 -0.040452 2 Cl dyz
Vector 61 Occ=0.000000D+00 E= 1.766103D+00
MO Center= -1.5D+00, 3.5D-18, 2.0D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.479225 1 K dyz 38 1.380027 1 K dyz
43 0.884297 1 K dyy 45 -0.886544 1 K dzz
37 -0.824256 1 K dyy 39 0.827831 1 K dzz
50 0.453388 1 K dyz 51 0.272377 1 K dzz
49 -0.270390 1 K dyy 81 -0.033776 2 Cl dyz
Vector 62 Occ=0.000000D+00 E= 1.776874D+00
MO Center= -1.5D+00, -9.8D-18, -8.9D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.918811 1 K dxz 36 1.775588 1 K dxz
41 -1.283223 1 K dxy 35 1.187442 1 K dxy
48 0.629222 1 K dxz 47 0.420798 1 K dxy
79 0.190933 2 Cl dxz 78 0.127689 2 Cl dxy
73 0.068484 2 Cl pz 70 -0.062237 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.777927D+00
MO Center= -1.5D+00, 7.8D-17, -7.0D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.922915 1 K dxy 35 1.778247 1 K dxy
42 1.285968 1 K dxz 36 -1.189219 1 K dxz
47 0.632508 1 K dxy 48 -0.422996 1 K dxz
78 0.172732 2 Cl dxy 79 -0.115516 2 Cl dxz
72 0.057797 2 Cl py 66 -0.054455 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.833714D+00
MO Center= -1.2D+00, 2.3D-16, 2.7D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.584186 2 Cl s 40 1.466676 1 K dxx
34 -1.170713 1 K dxx 64 0.767573 2 Cl s
7 -0.724044 1 K s 37 0.621145 1 K dyy
39 0.618205 1 K dzz 88 0.558296 2 Cl dzz
43 -0.555037 1 K dyy 46 -0.555748 1 K dxx
Vector 65 Occ=0.000000D+00 E= 2.013406D+00
MO Center= 1.7D+00, -1.2D-16, -2.4D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.771410 2 Cl pz 70 1.634843 2 Cl pz
72 -1.184711 2 Cl py 69 1.093377 2 Cl py
76 1.083004 2 Cl pz 75 0.724305 2 Cl py
60 -0.640614 2 Cl pz 67 -0.524946 2 Cl pz
59 -0.428441 2 Cl py 66 -0.351078 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.057174D+00
MO Center= 1.7D+00, 3.2D-15, 2.6D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.766429 2 Cl py 69 1.635718 2 Cl py
73 1.181383 2 Cl pz 70 -1.093962 2 Cl pz
75 1.071372 2 Cl py 76 -0.716534 2 Cl pz
59 -0.641226 2 Cl py 66 -0.518036 2 Cl py
60 0.428849 2 Cl pz 67 0.346465 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.100739D+00
MO Center= 1.4D+00, 8.1D-17, -1.2D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.010192 2 Cl px 68 -1.807397 2 Cl px
57 1.499872 2 Cl s 74 -1.302186 2 Cl px
65 0.892660 2 Cl px 58 0.699524 2 Cl px
64 -0.616464 2 Cl s 83 -0.610004 2 Cl dxx
81 -0.466227 2 Cl dyz 7 0.429941 1 K s
Vector 68 Occ=0.000000D+00 E= 2.109047D+00
MO Center= 1.7D+00, -1.9D-15, -7.7D-16, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.671202 2 Cl dyz 87 -1.070571 2 Cl dyz
71 0.658487 2 Cl px 68 -0.586364 2 Cl px
74 -0.459532 2 Cl px 82 0.440298 2 Cl dzz
88 -0.258996 2 Cl dzz 80 -0.250329 2 Cl dyy
58 0.226391 2 Cl px 65 0.213800 2 Cl px
Vector 69 Occ=0.000000D+00 E= 2.110977D+00
MO Center= 1.7D+00, -3.2D-15, -2.5D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.881713 2 Cl dyy 82 -0.881714 2 Cl dzz
81 0.728740 2 Cl dyz 86 -0.564781 2 Cl dyy
88 0.564781 2 Cl dzz 87 -0.466794 2 Cl dyz
43 -0.036349 1 K dyy 45 0.036349 1 K dzz
44 -0.030043 1 K dyz 37 0.028038 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.131242D+00
MO Center= 1.7D+00, 1.3D-15, 2.0D-15, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.574561 2 Cl dxz 78 1.053021 2 Cl dxy
85 -1.041327 2 Cl dxz 84 -0.696409 2 Cl dxy
42 0.295927 1 K dxz 48 -0.231165 1 K dxz
36 -0.219922 1 K dxz 41 0.197908 1 K dxy
47 -0.154596 1 K dxy 35 -0.147077 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.166598D+00
MO Center= 1.7D+00, -1.1D-15, 4.8D-16, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.577498 2 Cl dxy 79 -1.054986 2 Cl dxz
84 -1.037889 2 Cl dxy 85 0.694110 2 Cl dxz
41 0.273276 1 K dxy 47 -0.222205 1 K dxy
35 -0.199821 1 K dxy 42 -0.182759 1 K dxz
48 0.148604 1 K dxz 36 0.133634 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.225045D+00
MO Center= 1.7D+00, -1.2D-15, 3.9D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.057131 2 Cl dxx 83 -0.677558 2 Cl dxx
80 -0.603344 2 Cl dyy 86 0.526541 2 Cl dyy
74 0.507720 2 Cl px 28 0.491701 1 K px
64 -0.482077 2 Cl s 71 -0.483491 2 Cl px
82 -0.476251 2 Cl dzz 46 0.463979 1 K dxx
Vector 73 Occ=0.000000D+00 E= 3.547934D+00
MO Center= -1.6D+00, -1.3D-15, -1.7D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100250 1 K pz 21 -1.823420 1 K pz
23 1.404758 1 K py 20 -1.219599 1 K py
27 -0.993393 1 K pz 26 -0.664434 1 K py
14 0.526230 1 K pz 13 0.351971 1 K py
30 0.301119 1 K pz 29 0.201404 1 K py
Vector 74 Occ=0.000000D+00 E= 3.548234D+00
MO Center= -1.6D+00, -1.3D-15, 7.6D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100332 1 K py 20 -1.823412 1 K py
24 -1.404813 1 K pz 21 1.219594 1 K pz
26 -0.993491 1 K py 27 0.664499 1 K pz
13 0.526213 1 K py 14 -0.351959 1 K pz
29 0.301143 1 K py 30 -0.201420 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.587788D+00
MO Center= -1.5D+00, 1.1D-16, 7.2D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.570298 1 K px 19 -2.200494 1 K px
25 -1.254542 1 K px 12 0.631001 1 K px
57 0.571021 2 Cl s 28 0.421960 1 K px
7 0.331918 1 K s 74 -0.266184 2 Cl px
65 0.247667 2 Cl px 86 -0.214887 2 Cl dyy
Vector 76 Occ=0.000000D+00 E= 4.232392D+00
MO Center= 1.6D+00, 6.3D-16, 7.4D-17, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.513949 2 Cl s 56 7.382359 2 Cl s
6 -4.323894 1 K s 86 -3.708630 2 Cl dyy
88 -3.711393 2 Cl dzz 83 -3.683941 2 Cl dxx
55 -3.611935 2 Cl s 77 -3.149541 2 Cl dxx
80 -3.132979 2 Cl dyy 82 -3.130030 2 Cl dzz
Vector 77 Occ=0.000000D+00 E= 4.357228D+00
MO Center= -1.5D+00, 1.9D-15, 7.3D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.107091 1 K s 5 -23.155563 1 K s
40 -9.623602 1 K dxx 43 -9.586128 1 K dyy
45 -9.586100 1 K dzz 4 1.785270 1 K s
57 1.089569 2 Cl s 56 0.929728 2 Cl s
34 0.868459 1 K dxx 37 0.849965 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.404965D+01
MO Center= 1.7D+00, 1.2D-16, -4.5D-17, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.066774 2 Cl s 57 3.689554 2 Cl s
54 -3.139402 2 Cl s 77 -2.535054 2 Cl dxx
80 -2.532780 2 Cl dyy 82 -2.532257 2 Cl dzz
83 -1.686745 2 Cl dxx 86 -1.690993 2 Cl dyy
88 -1.691214 2 Cl dzz 55 1.431532 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646302D+01
MO Center= -1.6D+00, 9.4D-17, 3.4D-18, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.332450 1 K s 5 -18.650912 1 K s
4 5.951329 1 K s 40 -5.569796 1 K dxx
43 -5.563510 1 K dyy 45 -5.563509 1 K dzz
3 -3.127804 1 K s 34 1.791471 1 K dxx
37 1.788958 1 K dyy 39 1.788957 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.003988D+01
MO Center= -1.6D+00, 1.3D-16, 2.7D-17, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.358369 1 K s 5 -48.790005 1 K s
40 -46.691213 1 K dxx 43 -46.756458 1 K dyy
45 -46.756462 1 K dzz 34 -26.260406 1 K dxx
37 -26.234225 1 K dyy 39 -26.234222 1 K dzz
3 -5.390046 1 K s 7 4.983999 1 K s
Vector 81 Occ=0.000000D+00 E= 2.553929D+01
MO Center= 1.7D+00, -2.7D-16, -4.3D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.857984 2 Cl pz 60 2.829224 2 Cl pz
70 -2.005199 2 Cl pz 62 1.911355 2 Cl py
59 1.892121 2 Cl py 69 -1.341032 2 Cl py
73 1.039186 2 Cl pz 72 0.694984 2 Cl py
76 -0.501460 2 Cl pz 75 -0.335365 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.557868D+01
MO Center= 1.7D+00, -4.1D-16, 2.8D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.858028 2 Cl py 59 2.829412 2 Cl py
69 -2.005244 2 Cl py 63 -1.911384 2 Cl pz
60 -1.892246 2 Cl pz 70 1.341062 2 Cl pz
72 1.038743 2 Cl py 73 -0.694688 2 Cl pz
75 -0.500976 2 Cl py 76 0.335042 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569296D+01
MO Center= 1.7D+00, 5.9D-18, -4.4D-18, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448762 2 Cl px 58 3.417834 2 Cl px
68 -2.440467 2 Cl px 71 1.302268 2 Cl px
74 -0.707564 2 Cl px 6 0.534817 1 K s
57 0.500935 2 Cl s 65 0.378414 2 Cl px
5 -0.305625 1 K s 40 -0.174481 1 K dxx
Vector 84 Occ=0.000000D+00 E= 9.367083D+01
MO Center= -1.6D+00, 3.3D-17, 3.8D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929557 1 K pz 14 -0.640625 1 K pz
10 0.621718 1 K py 21 0.526883 1 K pz
13 -0.428471 1 K py 24 -0.384888 1 K pz
20 0.352396 1 K py 23 -0.257426 1 K py
27 0.159670 1 K pz 26 0.106793 1 K py
Vector 85 Occ=0.000000D+00 E= 9.367085D+01
MO Center= -1.6D+00, 1.0D-16, -6.3D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929556 1 K py 13 -0.640625 1 K py
11 -0.621718 1 K pz 20 0.526884 1 K py
14 0.428471 1 K pz 23 -0.384889 1 K py
21 -0.352397 1 K pz 24 0.257427 1 K pz
26 0.159671 1 K py 27 -0.106793 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.369293D+01
MO Center= -1.6D+00, 2.4D-18, 2.2D-18, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118394 1 K px 12 -0.771416 1 K px
19 0.637478 1 K px 22 -0.471083 1 K px
25 0.200844 1 K px 57 -0.091195 2 Cl s
28 -0.073749 1 K px 6 -0.057601 1 K s
7 -0.056606 1 K s 65 -0.040247 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208267D+02
MO Center= 1.7D+00, 8.9D-18, -5.9D-19, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978261 2 Cl s 54 -1.762388 2 Cl s
52 -1.555122 2 Cl s 56 1.136292 2 Cl s
57 0.827598 2 Cl s 55 0.798981 2 Cl s
77 -0.600899 2 Cl dxx 80 -0.600542 2 Cl dyy
82 -0.600540 2 Cl dzz 83 -0.374927 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937585D+02
MO Center= -1.6D+00, 9.8D-18, 1.7D-18, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.219872 1 K s 40 -4.663696 1 K dxx
43 -4.673708 1 K dyy 45 -4.673709 1 K dzz
34 -3.816614 1 K dxx 37 -3.812745 1 K dyy
39 -3.812745 1 K dzz 4 -1.918178 1 K s
2 -1.846768 1 K s 5 -1.725060 1 K s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300046D+02
MO Center= -1.6D+00, 7.3D-18, 4.2D-20, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121063 1 K s 5 0.054332 1 K s
3 0.035869 1 K s 40 0.030310 1 K dxx
43 0.030330 1 K dyy 45 0.030330 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017658D+02
MO Center= 1.7D+00, 2.7D-18, 2.7D-18, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653937 2 Cl s 52 0.411650 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342211D+01
MO Center= -1.6D+00, 2.1D-16, 4.1D-16, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560615 1 K s 3 0.528594 1 K s
2 -0.336805 1 K s 6 -0.223414 1 K s
5 0.172466 1 K s 1 -0.119986 1 K s
40 0.054722 1 K dxx 43 0.054799 1 K dyy
45 0.054798 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076770D+01
MO Center= -1.6D+00, -2.0D-16, -3.1D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761516 1 K pz 13 0.509293 1 K py
11 0.081881 1 K pz 21 0.064943 1 K pz
10 0.054761 1 K py 20 0.043433 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076768D+01
MO Center= -1.6D+00, -3.3D-17, 4.0D-17, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761517 1 K py 14 -0.509294 1 K pz
10 0.081882 1 K py 20 0.064941 1 K py
11 -0.054761 1 K pz 21 -0.043432 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076752D+01
MO Center= -1.6D+00, 1.9D-16, -4.3D-17, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916131 1 K px 9 0.098507 1 K px
19 0.078130 1 K px
Vector 7 Occ=1.000000D+00 E=-9.676136D+00
MO Center= 1.7D+00, 5.5D-16, 8.1D-16, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.613116 2 Cl s 54 0.500652 2 Cl s
53 -0.327305 2 Cl s 52 -0.121784 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.435909D+00
MO Center= 1.7D+00, -3.9D-16, -6.0D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025367 2 Cl pz 59 0.685736 2 Cl py
63 0.277317 2 Cl pz 62 0.185462 2 Cl py
70 0.044437 2 Cl pz 69 0.029718 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.431383D+00
MO Center= 1.7D+00, -9.4D-17, -5.1D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234230 2 Cl px 61 0.333657 2 Cl px
68 0.051739 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.430506D+00
MO Center= 1.7D+00, 2.4D-17, -6.2D-19, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025988 2 Cl py 60 -0.686151 2 Cl pz
62 0.277354 2 Cl py 63 -0.185486 2 Cl pz
69 0.042929 2 Cl py 70 -0.028709 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.594579D+00
MO Center= -1.6D+00, 5.2D-17, 6.0D-17, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890615 1 K s 5 0.510694 1 K s
4 -0.430505 1 K s 3 -0.276600 1 K s
2 0.123008 1 K s 40 -0.066386 1 K dxx
43 -0.065766 1 K dyy 45 -0.065715 1 K dzz
1 0.041530 1 K s 34 -0.027037 1 K dxx
Vector 12 Occ=1.000000D+00 E=-9.678649D-01
MO Center= 3.7D-01, 2.1D-15, 1.9D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.549583 2 Cl s 22 0.338946 1 K px
55 -0.313750 2 Cl s 57 0.275721 2 Cl s
25 0.222172 1 K px 12 -0.199694 1 K px
54 -0.176466 2 Cl s 19 0.164561 1 K px
53 0.085863 2 Cl s 83 0.053156 2 Cl dxx
Vector 13 Occ=1.000000D+00 E=-9.612164D-01
MO Center= -1.6D+00, -8.1D-18, 1.9D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.452100 1 K pz 23 0.302357 1 K py
27 0.291982 1 K pz 14 -0.264831 1 K pz
21 0.218038 1 K pz 26 0.195273 1 K py
13 -0.177115 1 K py 20 0.145821 1 K py
11 -0.026362 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.609460D-01
MO Center= -1.6D+00, 2.7D-16, -2.8D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452277 1 K py 24 -0.302475 1 K pz
26 0.291792 1 K py 13 -0.264874 1 K py
20 0.218074 1 K py 27 -0.195146 1 K pz
14 0.177143 1 K pz 21 -0.145844 1 K pz
10 -0.026366 1 K py
Vector 15 Occ=1.000000D+00 E=-9.552045D-01
MO Center= -2.4D-01, -2.2D-15, -2.2D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.467808 2 Cl s 22 0.425448 1 K px
25 0.270680 1 K px 55 0.263440 2 Cl s
12 -0.248141 1 K px 57 -0.221052 2 Cl s
19 0.204278 1 K px 54 0.147807 2 Cl s
53 -0.071898 2 Cl s 83 -0.040693 2 Cl dxx
Vector 16 Occ=1.000000D+00 E=-5.130895D-01
MO Center= 1.7D+00, 4.4D-16, -1.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.565673 2 Cl px 74 0.371915 2 Cl px
58 -0.350903 2 Cl px 68 0.266990 2 Cl px
57 -0.087482 2 Cl s 61 -0.085931 2 Cl px
65 -0.084384 2 Cl px 56 0.073458 2 Cl s
28 -0.051723 1 K px 7 -0.049855 1 K s
Vector 17 Occ=1.000000D+00 E=-5.036989D-01
MO Center= 1.7D+00, -1.0D-15, 5.6D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.478643 2 Cl py 73 -0.320103 2 Cl pz
75 0.304302 2 Cl py 59 -0.295720 2 Cl py
69 0.225817 2 Cl py 76 -0.203506 2 Cl pz
60 0.197769 2 Cl pz 70 -0.151020 2 Cl pz
62 -0.072409 2 Cl py 63 0.048425 2 Cl pz
Vector 18 Occ=0.000000D+00 E=-4.127641D-01
MO Center= 1.7D+00, 5.0D-16, 7.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.459815 2 Cl pz 76 0.330851 2 Cl pz
72 0.307510 2 Cl py 60 -0.284828 2 Cl pz
75 0.221268 2 Cl py 70 0.212924 2 Cl pz
59 -0.190485 2 Cl py 69 0.142398 2 Cl py
63 -0.069219 2 Cl pz 62 -0.046292 2 Cl py
Vector 19 Occ=0.000000D+00 E=-2.083644D-01
MO Center= -1.7D+00, -2.2D-14, -1.9D-14, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.639723 1 K s 6 -0.452032 1 K s
51 0.163828 1 K dzz 49 0.160479 1 K dyy
57 -0.125817 2 Cl s 4 0.123247 1 K s
8 0.115975 1 K s 46 0.115789 1 K dxx
5 -0.103794 1 K s 71 0.086972 2 Cl px
Vector 20 Occ=0.000000D+00 E=-1.328012D-01
MO Center= -1.5D+00, 1.2D-14, 1.7D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.666079 1 K pz 29 0.441450 1 K py
33 0.213817 1 K pz 24 -0.156551 1 K pz
32 0.141596 1 K py 23 -0.103741 1 K py
73 -0.076682 2 Cl pz 14 0.062211 1 K pz
76 -0.058885 2 Cl pz 21 -0.053251 1 K pz
Vector 21 Occ=0.000000D+00 E=-1.324656D-01
MO Center= -1.5D+00, -6.3D-14, 4.6D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.655105 1 K py 30 -0.433976 1 K pz
32 0.225189 1 K py 23 -0.155743 1 K py
33 -0.149294 1 K pz 24 0.103187 1 K pz
72 -0.071039 2 Cl py 13 0.061797 1 K py
20 -0.052859 1 K py 75 -0.048836 2 Cl py
Vector 22 Occ=0.000000D+00 E=-1.305292D-01
MO Center= -1.5D+00, 8.4D-14, -1.6D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.654671 1 K px 31 0.397736 1 K px
57 -0.272278 2 Cl s 46 -0.250549 1 K dxx
8 0.188326 1 K s 22 -0.148913 1 K px
56 -0.132709 2 Cl s 64 0.103467 2 Cl s
40 -0.075069 1 K dxx 55 0.072257 2 Cl s
Vector 23 Occ=0.000000D+00 E=-1.022228D-01
MO Center= -1.4D+00, -6.6D-15, -7.8D-15, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.990490 1 K dxz 47 0.657715 1 K dxy
36 0.362529 1 K dxz 42 0.353206 1 K dxz
67 0.279114 2 Cl pz 35 0.240721 1 K dxy
41 0.234527 1 K dxy 66 0.185155 2 Cl py
76 -0.148988 2 Cl pz 33 -0.114046 1 K pz
Vector 24 Occ=0.000000D+00 E=-1.019685D-01
MO Center= -1.4D+00, -2.4D-16, -4.9D-16, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.983783 1 K dxy 48 -0.653123 1 K dxz
35 0.361352 1 K dxy 41 0.352608 1 K dxy
66 0.290066 2 Cl py 36 -0.239907 1 K dxz
42 -0.234105 1 K dxz 67 -0.192766 2 Cl pz
75 -0.141917 2 Cl py 32 -0.112022 1 K py
Vector 25 Occ=0.000000D+00 E=-9.707894D-02
MO Center= -1.5D+00, -1.0D-14, 2.1D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.179325 1 K dyz 38 0.433649 1 K dyz
44 0.424941 1 K dyz 51 0.241806 1 K dzz
49 -0.216843 1 K dyy 39 0.090608 1 K dzz
45 0.087333 1 K dzz 37 -0.078042 1 K dyy
43 -0.077931 1 K dyy 64 -0.077287 2 Cl s
Vector 26 Occ=0.000000D+00 E=-9.706439D-02
MO Center= -1.5D+00, -4.6D-15, -2.8D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.590957 1 K dyy 51 -0.591479 1 K dzz
50 0.460014 1 K dyz 37 0.217278 1 K dyy
39 -0.217541 1 K dzz 43 0.212950 1 K dyy
45 -0.213148 1 K dzz 38 0.169161 1 K dyz
44 0.165768 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.439993D-02
MO Center= -7.9D-02, 5.4D-14, 8.5D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.049043 2 Cl s 57 -0.926759 2 Cl s
7 -0.830114 1 K s 46 0.567759 1 K dxx
28 -0.357931 1 K px 40 0.231603 1 K dxx
8 0.227432 1 K s 49 -0.213860 1 K dyy
34 0.208207 1 K dxx 15 0.199029 1 K s
Vector 28 Occ=0.000000D+00 E=-7.629791D-02
MO Center= -2.3D+00, 9.6D-14, -1.3D-14, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.429043 1 K s 8 -1.214976 1 K s
15 -0.589185 1 K s 46 0.299736 1 K dxx
6 -0.235434 1 K s 57 -0.193780 2 Cl s
28 0.181405 1 K px 74 0.114875 2 Cl px
40 0.112935 1 K dxx 64 0.097759 2 Cl s
Vector 29 Occ=0.000000D+00 E=-5.756770D-02
MO Center= -1.3D+00, 1.3D-15, 1.4D-14, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -0.757997 1 K pz 18 0.748622 1 K pz
33 0.431605 1 K pz 67 0.216023 2 Cl pz
24 0.100680 1 K pz 76 -0.073505 2 Cl pz
48 -0.063660 1 K dxz 85 0.050271 2 Cl dxz
14 -0.040473 1 K pz 21 0.035919 1 K pz
Vector 30 Occ=0.000000D+00 E=-5.756314D-02
MO Center= -1.3D+00, -1.5D-13, -3.2D-15, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.761411 1 K py 17 0.746987 1 K py
32 0.435516 1 K py 66 0.209931 2 Cl py
23 0.101244 1 K py 75 -0.069958 2 Cl py
47 -0.063804 1 K dxy 84 0.050843 2 Cl dxy
13 -0.040719 1 K py 20 0.036150 1 K py
Vector 31 Occ=0.000000D+00 E=-5.414110D-02
MO Center= -9.6D-01, 1.7D-14, -4.1D-14, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.861233 1 K px 28 -0.580128 1 K px
7 0.401038 1 K s 8 -0.373574 1 K s
57 0.334832 2 Cl s 65 0.246393 2 Cl px
46 -0.207103 1 K dxx 64 -0.206852 2 Cl s
74 -0.191981 2 Cl px 31 0.163221 1 K px
Vector 32 Occ=0.000000D+00 E=-3.669325D-02
MO Center= -6.5D-01, -6.7D-14, 1.3D-13, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.537358 1 K s 7 -3.048812 1 K s
15 -1.643136 1 K s 28 -0.752131 1 K px
64 0.532691 2 Cl s 31 0.409489 1 K px
65 -0.372937 2 Cl px 57 -0.305791 2 Cl s
6 0.187653 1 K s 16 -0.142104 1 K px
Vector 33 Occ=0.000000D+00 E=-2.744664D-02
MO Center= 9.1D-01, 2.6D-14, -2.3D-14, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.999391 2 Cl py 67 -0.799108 2 Cl pz
29 -0.577610 1 K py 17 -0.537566 1 K py
32 0.477228 1 K py 30 0.465901 1 K pz
18 0.435320 1 K pz 33 -0.389700 1 K pz
75 -0.356999 2 Cl py 47 -0.337612 1 K dxy
Vector 34 Occ=0.000000D+00 E=-2.724662D-02
MO Center= 8.3D-01, -6.9D-14, -8.4D-14, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.975824 2 Cl pz 66 0.784766 2 Cl py
30 -0.606005 1 K pz 18 -0.575810 1 K pz
33 0.545153 1 K pz 29 -0.483174 1 K py
17 -0.457458 1 K py 32 0.430073 1 K py
76 -0.363389 2 Cl pz 48 -0.316170 1 K dxz
Vector 35 Occ=0.000000D+00 E=-2.671309D-02
MO Center= 1.4D+00, 1.2D-13, -2.1D-15, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.294493 1 K s 7 1.222452 1 K s
64 1.218653 2 Cl s 65 1.144488 2 Cl px
57 -0.820589 2 Cl s 31 -0.527525 1 K px
74 -0.496014 2 Cl px 46 -0.338044 1 K dxx
16 -0.282779 1 K px 40 -0.138057 1 K dxx
Vector 36 Occ=0.000000D+00 E=-1.841708D-02
MO Center= -3.3D+00, 2.8D-13, 8.5D-13, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.094827 1 K px 28 -1.609482 1 K px
16 -1.041097 1 K px 8 -0.656297 1 K s
65 -0.441696 2 Cl px 15 0.408228 1 K s
57 0.264863 2 Cl s 7 0.190458 1 K s
22 0.140100 1 K px 64 -0.099233 2 Cl s
Vector 37 Occ=0.000000D+00 E=-1.789682D-02
MO Center= -1.4D+00, 1.9D-13, -1.3D-13, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.570837 1 K py 33 -1.057691 1 K pz
17 -0.813957 1 K py 29 -0.779298 1 K py
66 -0.739176 2 Cl py 18 0.548171 1 K pz
30 0.525036 1 K pz 67 0.496721 2 Cl pz
75 0.270081 2 Cl py 47 0.251964 1 K dxy
Vector 38 Occ=0.000000D+00 E=-1.703906D-02
MO Center= -1.3D+00, -5.0D-13, -7.4D-13, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.551927 1 K pz 32 1.044017 1 K py
67 -0.787901 2 Cl pz 18 -0.783861 1 K pz
30 -0.755205 1 K pz 66 -0.531061 2 Cl py
17 -0.527205 1 K py 29 -0.507715 1 K py
76 0.295821 2 Cl pz 48 0.261446 1 K dxz
Vector 39 Occ=0.000000D+00 E= 1.102620D-02
MO Center= 1.1D+00, 2.1D-14, 7.9D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.482756 2 Cl s 65 -2.381736 2 Cl px
57 -2.346828 2 Cl s 28 -1.764403 1 K px
8 -1.733695 1 K s 7 -0.831036 1 K s
31 -0.562208 1 K px 46 -0.541945 1 K dxx
15 0.524126 1 K s 56 0.495585 2 Cl s
Vector 40 Occ=0.000000D+00 E= 1.080536D-01
MO Center= -1.6D+00, -4.5D-15, 4.4D-15, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.893462 1 K s 8 -5.383184 1 K s
49 -2.328522 1 K dyy 51 -2.328276 1 K dzz
46 -2.180970 1 K dxx 5 -1.186949 1 K s
6 0.955158 1 K s 43 -0.929774 1 K dyy
45 -0.929699 1 K dzz 15 0.857938 1 K s
Vector 41 Occ=0.000000D+00 E= 2.413659D-01
MO Center= 1.5D-01, 1.7D-16, 2.2D-16, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.877655 2 Cl dxy 47 -0.678400 1 K dxy
41 0.644353 1 K dxy 85 -0.587146 2 Cl dxz
48 0.453863 1 K dxz 35 0.433982 1 K dxy
42 -0.431087 1 K dxz 36 -0.290345 1 K dxz
78 0.215317 2 Cl dxy 66 0.202519 2 Cl py
Vector 42 Occ=0.000000D+00 E= 2.433605D-01
MO Center= 8.0D-02, 4.9D-16, 7.1D-16, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.858317 2 Cl dxz 48 -0.702285 1 K dxz
42 0.657962 1 K dxz 84 0.574241 2 Cl dxy
47 -0.469832 1 K dxy 36 0.442916 1 K dxz
41 0.440177 1 K dxy 35 0.296311 1 K dxy
67 0.207946 2 Cl pz 79 0.208052 2 Cl dxz
Vector 43 Occ=0.000000D+00 E= 2.711002D-01
MO Center= 2.5D-01, -6.3D-16, -9.8D-16, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.972190 1 K s 49 -0.602500 1 K dyy
74 0.584801 2 Cl px 87 0.560922 2 Cl dyz
65 -0.534709 2 Cl px 50 0.515995 1 K dyz
8 -0.479376 1 K s 40 -0.481729 1 K dxx
86 -0.442236 2 Cl dyy 44 -0.421618 1 K dyz
Vector 44 Occ=0.000000D+00 E= 2.725574D-01
MO Center= -2.4D-01, -1.1D-16, -2.6D-17, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.482003 1 K dyy 51 -0.481826 1 K dzz
86 0.442184 2 Cl dyy 88 -0.442073 2 Cl dzz
50 0.398354 1 K dyz 43 -0.391244 1 K dyy
45 0.391246 1 K dzz 87 0.365404 2 Cl dyz
44 -0.323406 1 K dyz 37 -0.263653 1 K dyy
Vector 45 Occ=0.000000D+00 E= 2.756184D-01
MO Center= -4.5D-01, 2.6D-16, 8.8D-16, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.913506 1 K dyz 44 -0.732186 1 K dyz
7 -0.690720 1 K s 87 0.544678 2 Cl dyz
51 0.538430 1 K dzz 38 -0.494711 1 K dyz
74 -0.409821 2 Cl px 65 0.353973 2 Cl px
40 0.335977 1 K dxx 8 0.331702 1 K s
Vector 46 Occ=0.000000D+00 E= 2.956175D-01
MO Center= 3.9D-01, 4.2D-16, 9.8D-16, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.548296 2 Cl dyy 88 -0.548290 2 Cl dzz
87 0.453265 2 Cl dyz 49 -0.419281 1 K dyy
51 0.419295 1 K dzz 50 -0.346580 1 K dyz
43 0.310803 1 K dyy 45 -0.310803 1 K dzz
44 0.256907 1 K dyz 37 0.214100 1 K dyy
Vector 47 Occ=0.000000D+00 E= 2.989672D-01
MO Center= 7.0D-01, -5.1D-16, 5.0D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.171222 2 Cl dyz 50 -0.728938 1 K dyz
44 0.533699 1 K dyz 38 0.368945 1 K dyz
81 0.295421 2 Cl dyz 88 0.263580 2 Cl dzz
49 0.239699 1 K dyy 86 -0.220503 2 Cl dyy
7 -0.175838 1 K s 43 -0.111671 1 K dyy
Vector 48 Occ=0.000000D+00 E= 3.172345D-01
MO Center= 1.7D+00, 5.0D-15, -5.1D-15, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.916554 2 Cl py 76 -1.296290 2 Cl pz
66 -1.265810 2 Cl py 67 0.856041 2 Cl pz
72 -0.855522 2 Cl py 73 0.578835 2 Cl pz
32 0.222739 1 K py 84 0.223552 2 Cl dxy
59 0.177289 2 Cl py 33 -0.150652 1 K pz
Vector 49 Occ=0.000000D+00 E= 3.194056D-01
MO Center= 1.7D+00, -2.6D-13, -3.8D-13, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.910373 2 Cl pz 75 1.292299 2 Cl py
67 -1.255232 2 Cl pz 73 -0.874289 2 Cl pz
66 -0.849226 2 Cl py 72 -0.591235 2 Cl py
33 0.221742 1 K pz 85 0.218439 2 Cl dxz
60 0.183338 2 Cl pz 32 0.150001 1 K py
Vector 50 Occ=0.000000D+00 E= 3.195327D-01
MO Center= 1.6D+00, 2.6D-13, 3.9D-13, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.351499 2 Cl px 65 -1.440679 2 Cl px
71 -0.975549 2 Cl px 7 -0.812817 1 K s
28 0.607794 1 K px 25 -0.509490 1 K px
31 -0.436581 1 K px 46 0.424632 1 K dxx
22 0.395743 1 K px 57 0.314948 2 Cl s
Vector 51 Occ=0.000000D+00 E= 3.529052D-01
MO Center= -8.0D-02, 5.2D-15, -3.6D-15, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.057453 1 K dxy 84 0.881917 2 Cl dxy
48 -0.707398 1 K dxz 41 -0.619030 1 K dxy
85 -0.589973 2 Cl dxz 35 -0.435270 1 K dxy
42 0.414108 1 K dxz 36 0.291178 1 K dxz
75 -0.270843 2 Cl py 78 0.235711 2 Cl dxy
Vector 52 Occ=0.000000D+00 E= 3.540882D-01
MO Center= -9.3D-03, 4.6D-16, 9.2D-16, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.039593 1 K dxz 85 0.904647 2 Cl dxz
47 0.695463 1 K dxy 42 -0.606083 1 K dxz
84 0.605184 2 Cl dxy 36 -0.426700 1 K dxz
41 -0.405456 1 K dxy 35 -0.285454 1 K dxy
76 -0.254634 2 Cl pz 79 0.239423 2 Cl dxz
Vector 53 Occ=0.000000D+00 E= 3.621358D-01
MO Center= 1.2D+00, -1.5D-14, -1.8D-15, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.500910 2 Cl s 56 -4.034851 2 Cl s
64 -2.928004 2 Cl s 83 -2.535070 2 Cl dxx
86 -2.289638 2 Cl dyy 88 -2.295316 2 Cl dzz
8 0.853795 1 K s 65 0.696154 2 Cl px
31 0.677484 1 K px 74 -0.458599 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.487268D-01
MO Center= -6.7D-01, 1.6D-16, 1.1D-15, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.308138 1 K s 28 1.962582 1 K px
64 -1.611854 2 Cl s 46 1.063038 1 K dxx
57 -1.008018 2 Cl s 65 0.948882 2 Cl px
49 -0.826536 1 K dyy 51 -0.827330 1 K dzz
25 -0.632550 1 K px 88 0.581552 2 Cl dzz
Vector 55 Occ=0.000000D+00 E= 5.155831D-01
MO Center= -1.6D+00, 9.0D-16, 1.3D-15, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.516873 1 K pz 24 -1.098536 1 K pz
26 1.014254 1 K py 30 -0.865790 1 K pz
23 -0.734533 1 K py 29 -0.578909 1 K py
33 0.524154 1 K pz 32 0.350471 1 K py
14 0.181255 1 K pz 18 -0.160764 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.162239D-01
MO Center= -1.6D+00, 3.4D-15, -2.4D-15, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.516918 1 K py 23 -1.098374 1 K py
27 -1.014284 1 K pz 29 -0.865646 1 K py
24 0.734426 1 K pz 30 0.578812 1 K pz
32 0.523631 1 K py 33 -0.350128 1 K pz
13 0.181260 1 K py 17 -0.160603 1 K py
Vector 57 Occ=0.000000D+00 E= 5.860586D-01
MO Center= -7.2D-01, -2.7D-16, 2.9D-16, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.855415 2 Cl s 25 -1.639851 1 K px
74 -1.187843 2 Cl px 22 1.180258 1 K px
56 -0.844623 2 Cl s 65 0.823959 2 Cl px
28 0.711274 1 K px 7 0.583789 1 K s
88 -0.553724 2 Cl dzz 86 -0.550022 2 Cl dyy
Vector 58 Occ=0.000000D+00 E= 8.993757D-01
MO Center= -1.6D+00, 1.7D-16, -3.6D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.045486 1 K s 7 -2.650657 1 K s
5 -2.095447 1 K s 40 -1.654554 1 K dxx
43 -1.623833 1 K dyy 45 -1.623930 1 K dzz
46 1.190785 1 K dxx 8 1.014688 1 K s
49 0.955035 1 K dyy 51 0.954698 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.505567D+00
MO Center= 1.6D+00, 5.7D-15, 6.8D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.156563 2 Cl s 83 -4.218633 2 Cl dxx
86 -4.233806 2 Cl dyy 88 -4.234697 2 Cl dzz
64 -1.633407 2 Cl s 55 -1.499732 2 Cl s
80 -0.761985 2 Cl dyy 82 -0.759724 2 Cl dzz
77 -0.718440 2 Cl dxx 56 -0.663965 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.766112D+00
MO Center= -1.5D+00, -1.8D-17, -8.6D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.307321 1 K dyz 38 2.152563 1 K dyz
50 0.707244 1 K dyz 81 -0.047578 2 Cl dyz
Vector 61 Occ=0.000000D+00 E= 1.766113D+00
MO Center= -1.5D+00, 1.8D-16, 1.7D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.153504 1 K dyy 45 1.153814 1 K dzz
37 1.075945 1 K dyy 39 -1.076613 1 K dzz
49 0.353481 1 K dyy 51 -0.353763 1 K dzz
44 0.034962 1 K dyz 38 -0.032617 1 K dyz
Vector 62 Occ=0.000000D+00 E= 1.777499D+00
MO Center= -1.5D+00, -7.2D-17, -5.6D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.922989 1 K dxz 36 1.778633 1 K dxz
41 -1.285488 1 K dxy 35 1.188989 1 K dxy
48 0.632165 1 K dxz 47 0.422593 1 K dxy
79 0.173142 2 Cl dxz 78 0.115744 2 Cl dxy
67 -0.055242 2 Cl pz 73 0.055171 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.777953D+00
MO Center= -1.5D+00, 1.0D-16, -1.1D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.923563 1 K dxy 35 1.778789 1 K dxy
42 1.285872 1 K dxz 36 -1.189093 1 K dxz
47 0.632810 1 K dxy 48 -0.423024 1 K dxz
78 0.170826 2 Cl dxy 79 -0.114194 2 Cl dxz
72 0.055801 2 Cl py 66 -0.055125 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.835051D+00
MO Center= -1.2D+00, 3.6D-16, 1.8D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.711155 2 Cl s 40 -1.470266 1 K dxx
34 1.173209 1 K dxx 64 -0.792336 2 Cl s
7 0.727983 1 K s 37 -0.620386 1 K dyy
39 -0.619147 1 K dzz 83 -0.606562 2 Cl dxx
86 -0.595352 2 Cl dyy 88 -0.595975 2 Cl dzz
Vector 65 Occ=0.000000D+00 E= 2.065706D+00
MO Center= 1.7D+00, -1.2D-15, -3.4D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.762208 2 Cl pz 70 1.638632 2 Cl pz
72 -1.173259 2 Cl py 69 1.090997 2 Cl py
76 1.065624 2 Cl pz 75 0.709485 2 Cl py
60 -0.644189 2 Cl pz 67 -0.515130 2 Cl pz
59 -0.428905 2 Cl py 66 -0.342976 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.066354D+00
MO Center= 1.7D+00, -8.8D-17, 2.6D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.767379 2 Cl py 69 1.637960 2 Cl py
73 1.176727 2 Cl pz 70 -1.090545 2 Cl pz
75 1.069543 2 Cl py 76 -0.712101 2 Cl pz
59 -0.642163 2 Cl py 66 -0.516896 2 Cl py
60 0.427544 2 Cl pz 67 0.344143 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.109973D+00
MO Center= 1.4D+00, 9.7D-16, -1.2D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.114616 2 Cl px 68 -1.901829 2 Cl px
57 1.435753 2 Cl s 74 -1.376393 2 Cl px
65 0.912936 2 Cl px 58 0.736109 2 Cl px
64 -0.590115 2 Cl s 83 -0.548767 2 Cl dxx
7 0.429460 1 K s 40 -0.361098 1 K dxx
Vector 68 Occ=0.000000D+00 E= 2.144616D+00
MO Center= 1.7D+00, -1.8D-15, -1.2D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.882715 2 Cl dyy 82 -0.882715 2 Cl dzz
81 0.729582 2 Cl dyz 86 -0.561084 2 Cl dyy
88 0.561084 2 Cl dzz 87 -0.463747 2 Cl dyz
43 -0.033466 1 K dyy 45 0.033466 1 K dzz
44 -0.027660 1 K dyz 37 0.025455 1 K dyy
Vector 69 Occ=0.000000D+00 E= 2.146717D+00
MO Center= 1.7D+00, -1.3D-15, 1.5D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.764600 2 Cl dyz 87 -1.121728 2 Cl dyz
82 0.384154 2 Cl dzz 80 -0.345085 2 Cl dyy
88 -0.233469 2 Cl dzz 86 0.230096 2 Cl dyy
44 -0.066588 1 K dyz 38 0.050606 1 K dyz
50 0.044919 1 K dyz 71 0.035590 2 Cl px
Vector 70 Occ=0.000000D+00 E= 2.164189D+00
MO Center= 1.7D+00, 1.4D-16, 1.2D-16, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.578094 2 Cl dxz 78 1.055376 2 Cl dxy
85 -1.035090 2 Cl dxz 84 -0.692233 2 Cl dxy
42 0.273579 1 K dxz 48 -0.221981 1 K dxz
36 -0.200238 1 K dxz 41 0.182961 1 K dxy
47 -0.148454 1 K dxy 35 -0.133913 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.170588D+00
MO Center= 1.7D+00, -1.4D-15, 9.3D-16, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.577890 2 Cl dxy 79 -1.055240 2 Cl dxz
84 -1.037191 2 Cl dxy 85 0.693638 2 Cl dxz
41 0.270886 1 K dxy 47 -0.221231 1 K dxy
35 -0.197714 1 K dxy 42 -0.181159 1 K dxz
48 0.147952 1 K dxz 36 0.132224 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.235548D+00
MO Center= 1.7D+00, -1.1D-15, 2.9D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.086449 2 Cl dxx 83 -0.642839 2 Cl dxx
80 -0.545798 2 Cl dyy 86 0.543125 2 Cl dyy
88 0.529511 2 Cl dzz 82 -0.525151 2 Cl dzz
74 0.514777 2 Cl px 28 0.495090 1 K px
71 -0.489689 2 Cl px 64 -0.470592 2 Cl s
Vector 73 Occ=0.000000D+00 E= 3.547920D+00
MO Center= -1.6D+00, 1.7D-15, 2.4D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100297 1 K pz 21 -1.823465 1 K pz
23 1.404679 1 K py 20 -1.219533 1 K py
27 -0.993413 1 K pz 26 -0.664394 1 K py
14 0.526244 1 K pz 13 0.351952 1 K py
30 0.301144 1 K pz 29 0.201405 1 K py
Vector 74 Occ=0.000000D+00 E= 3.548222D+00
MO Center= -1.6D+00, 1.4D-15, -1.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100384 1 K py 20 -1.823456 1 K py
24 -1.404736 1 K pz 21 1.219527 1 K pz
26 -0.993515 1 K py 27 0.664462 1 K pz
13 0.526226 1 K py 14 -0.351940 1 K pz
29 0.301148 1 K py 30 -0.201408 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.587867D+00
MO Center= -1.5D+00, 1.4D-17, -9.1D-18, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.570370 1 K px 19 -2.200437 1 K px
25 -1.254716 1 K px 12 0.630970 1 K px
57 0.586741 2 Cl s 28 0.421693 1 K px
7 0.331941 1 K s 74 -0.267005 2 Cl px
65 0.248056 2 Cl px 86 -0.221549 2 Cl dyy
Vector 76 Occ=0.000000D+00 E= 4.253397D+00
MO Center= 1.6D+00, 2.4D-16, -1.4D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.454876 2 Cl s 56 7.358116 2 Cl s
6 -5.243559 1 K s 86 -3.685330 2 Cl dyy
88 -3.685616 2 Cl dzz 83 -3.662330 2 Cl dxx
55 -3.597541 2 Cl s 5 3.312715 1 K s
77 -3.134394 2 Cl dxx 80 -3.119191 2 Cl dyy
Vector 77 Occ=0.000000D+00 E= 4.357614D+00
MO Center= -1.5D+00, -2.6D-15, -2.4D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.985063 1 K s 5 -23.078650 1 K s
40 -9.592382 1 K dxx 43 -9.553186 1 K dyy
45 -9.553146 1 K dzz 4 1.779331 1 K s
57 1.301816 2 Cl s 56 1.117553 2 Cl s
34 0.867004 1 K dxx 37 0.847597 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.406686D+01
MO Center= 1.7D+00, 4.9D-17, 2.4D-17, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.069126 2 Cl s 57 3.688497 2 Cl s
54 -3.138960 2 Cl s 77 -2.535308 2 Cl dxx
80 -2.533828 2 Cl dyy 82 -2.534266 2 Cl dzz
83 -1.686804 2 Cl dxx 86 -1.690755 2 Cl dyy
88 -1.690676 2 Cl dzz 55 1.430859 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646301D+01
MO Center= -1.6D+00, 1.2D-17, 6.0D-18, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.332667 1 K s 5 -18.650964 1 K s
4 5.951328 1 K s 40 -5.569850 1 K dxx
43 -5.563563 1 K dyy 45 -5.563562 1 K dzz
3 -3.127810 1 K s 34 1.791441 1 K dxx
37 1.788927 1 K dyy 39 1.788926 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.003975D+01
MO Center= -1.6D+00, -3.5D-16, 7.9D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.358285 1 K s 5 -48.789952 1 K s
40 -46.691185 1 K dxx 43 -46.756437 1 K dyy
45 -46.756441 1 K dzz 34 -26.260406 1 K dxx
37 -26.234223 1 K dyy 39 -26.234220 1 K dzz
3 -5.390041 1 K s 7 4.983947 1 K s
Vector 81 Occ=0.000000D+00 E= 2.557128D+01
MO Center= 1.7D+00, -1.2D-16, -2.0D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.858172 2 Cl pz 60 2.829790 2 Cl pz
70 -2.006045 2 Cl pz 62 1.911376 2 Cl py
59 1.892396 2 Cl py 69 -1.341524 2 Cl py
73 1.038986 2 Cl pz 72 0.694812 2 Cl py
76 -0.501068 2 Cl pz 75 -0.335085 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.558454D+01
MO Center= 1.7D+00, -2.3D-16, 1.6D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.858109 2 Cl py 59 2.829581 2 Cl py
69 -2.005508 2 Cl py 63 -1.911334 2 Cl pz
60 -1.892256 2 Cl pz 70 1.341165 2 Cl pz
72 1.038734 2 Cl py 73 -0.694644 2 Cl pz
75 -0.500907 2 Cl py 76 0.334976 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569882D+01
MO Center= 1.7D+00, -2.7D-17, 3.1D-18, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448802 2 Cl px 58 3.417980 2 Cl px
68 -2.440741 2 Cl px 71 1.302232 2 Cl px
74 -0.707466 2 Cl px 6 0.538103 1 K s
57 0.500976 2 Cl s 65 0.378360 2 Cl px
5 -0.306438 1 K s 40 -0.175285 1 K dxx
Vector 84 Occ=0.000000D+00 E= 9.367083D+01
MO Center= -1.6D+00, 3.6D-17, 4.4D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929556 1 K pz 14 -0.640625 1 K pz
10 0.621718 1 K py 21 0.526882 1 K pz
13 -0.428471 1 K py 24 -0.384888 1 K pz
20 0.352397 1 K py 23 -0.257426 1 K py
27 0.159670 1 K pz 26 0.106793 1 K py
Vector 85 Occ=0.000000D+00 E= 9.367085D+01
MO Center= -1.6D+00, 6.8D-17, -4.1D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929556 1 K py 13 -0.640625 1 K py
11 -0.621718 1 K pz 20 0.526883 1 K py
14 0.428471 1 K pz 23 -0.384889 1 K py
21 -0.352397 1 K pz 24 0.257427 1 K pz
26 0.159671 1 K py 27 -0.106793 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.369292D+01
MO Center= -1.6D+00, 3.1D-18, 3.0D-18, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118394 1 K px 12 -0.771416 1 K px
19 0.637478 1 K px 22 -0.471083 1 K px
25 0.200844 1 K px 57 -0.091199 2 Cl s
28 -0.073748 1 K px 6 -0.057622 1 K s
7 -0.056607 1 K s 65 -0.040247 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208330D+02
MO Center= 1.7D+00, 1.1D-17, -1.2D-18, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978270 2 Cl s 54 -1.762399 2 Cl s
52 -1.555116 2 Cl s 56 1.136336 2 Cl s
57 0.827594 2 Cl s 55 0.798992 2 Cl s
77 -0.600916 2 Cl dxx 80 -0.600565 2 Cl dyy
82 -0.600571 2 Cl dzz 83 -0.374930 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937585D+02
MO Center= -1.6D+00, 9.3D-18, -6.7D-19, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.219861 1 K s 40 -4.663694 1 K dxx
43 -4.673706 1 K dyy 45 -4.673706 1 K dzz
34 -3.816612 1 K dxx 37 -3.812743 1 K dyy
39 -3.812743 1 K dzz 4 -1.918178 1 K s
2 -1.846768 1 K s 5 -1.725058 1 K s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 19 20
overlap 1.000 0.832 1.000 1.000 0.832 0.996 1.000 1.000 1.000 0.998
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 0.999 0.997 1.000 0.997 1.000 0.996 0.999 0.813 0.814
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 35 33 36 38 37 39 40
overlap 0.999 0.999 0.977 0.999 0.996 1.000 0.983 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 45 44 41 43 46 47 49 48 50
overlap 0.979 0.716 0.794 0.999 0.988 0.794 0.723 0.997 1.000 1.000
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 55 56 57 58 59 60
overlap 0.979 0.999 0.999 0.996 1.000 1.000 0.999 1.000 0.999 0.777
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 69 68 70
overlap 0.777 1.000 1.000 1.000 1.000 1.000 0.966 0.955 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 0.989 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88
beta 81 82 83 84 85 86 87 88
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
center of mass
--------------
x = -0.02353544 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 696.993938239933 0.000000000000
0.000000000000 0.000000000000 696.993938239933
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -17.000000 36.000000
1 1 0 0 -2.538360 -2.359618 0.836983 -1.015725
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -5.928159 -178.064202 -167.223285 339.359328
2 1 1 0 0.000000 0.000000 0.000000 -0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -15.783571 -8.474837 -7.308734 0.000000
2 0 1 1 0.774608 -0.005566 0.780174 0.000000
2 0 0 2 -15.143353 -8.479437 -6.663916 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.932291 0.000000 0.000000 0.000793 0.000000 0.000000
2 Cl 3.217517 0.000000 0.000000 -0.000793 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 1.03 |
----------------------------------------
| WALL | 0.01 | 1.18 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -1059.93687191 -7.8D-04 0.00079 0.00079 0.09477 0.16415 51.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 3.25434 -0.00079
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
Time after variat. SCF: 52.8
Time prior to 1st pass: 52.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253836
Stack Space remaining (MW): 62.26 62258348
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1059.9369050645 -1.11D+03 6.81D-05 7.02D-06 53.6
6.77D-05 6.84D-06
d= 0,ls=0.0,diis 2 -1059.9369100621 -5.00D-06 1.22D-05 1.22D-06 54.3
1.06D-05 1.01D-06
d= 0,ls=0.0,diis 3 -1059.9369105716 -5.10D-07 3.75D-06 1.52D-07 55.0
3.49D-06 1.30D-07
Total DFT energy = -1059.936910571649
One electron energy = -1556.001118369931
Coulomb energy = 505.674768950937
Exchange-Corr. energy = -61.517132244635
Nuclear repulsion energy = 51.906571091979
Numeric. integr. density = 34.999999956311
Total iterative time = 2.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300051D+02
MO Center= -1.6D+00, 6.6D-18, -1.7D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121096 1 K s 5 0.054339 1 K s
3 0.035870 1 K s 40 0.030317 1 K dxx
43 0.030338 1 K dyy 45 0.030338 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017710D+02
MO Center= 1.7D+00, -1.8D-17, -2.0D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653940 2 Cl s 52 0.411620 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342265D+01
MO Center= -1.6D+00, 1.7D-16, -3.3D-16, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560616 1 K s 3 0.528596 1 K s
2 -0.336805 1 K s 6 -0.223447 1 K s
5 0.172471 1 K s 1 -0.119986 1 K s
40 0.054730 1 K dxx 43 0.054807 1 K dyy
45 0.054807 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076825D+01
MO Center= -1.6D+00, -9.6D-16, -1.5D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761519 1 K pz 13 0.509291 1 K py
11 0.081882 1 K pz 21 0.064942 1 K pz
10 0.054761 1 K py 20 0.043432 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076822D+01
MO Center= -1.6D+00, -9.4D-16, 5.9D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761520 1 K py 14 -0.509291 1 K pz
10 0.081882 1 K py 20 0.064940 1 K py
11 -0.054761 1 K pz 21 -0.043431 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076806D+01
MO Center= -1.6D+00, 1.7D-15, 9.9D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916131 1 K px 9 0.098507 1 K px
19 0.078129 1 K px
Vector 7 Occ=1.000000D+00 E=-9.681141D+00
MO Center= 1.7D+00, -6.7D-14, -6.4D-14, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.612122 2 Cl s 54 0.501408 2 Cl s
53 -0.327394 2 Cl s 52 -0.121807 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.456583D+00
MO Center= 1.7D+00, 6.2D-14, 9.9D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025330 2 Cl pz 59 0.685712 2 Cl py
63 0.277248 2 Cl pz 62 0.185416 2 Cl py
70 0.044083 2 Cl pz 69 0.029482 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.433726D+00
MO Center= 1.7D+00, -8.9D-14, -1.9D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234111 2 Cl px 61 0.333562 2 Cl px
68 0.051756 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.432824D+00
MO Center= 1.7D+00, -4.4D-14, 2.1D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025887 2 Cl py 60 -0.686084 2 Cl pz
62 0.277274 2 Cl py 63 -0.185433 2 Cl pz
69 0.042948 2 Cl py 70 -0.028722 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.595030D+00
MO Center= -1.6D+00, -5.6D-14, -9.5D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890359 1 K s 5 0.510760 1 K s
4 -0.430513 1 K s 3 -0.276598 1 K s
2 0.123013 1 K s 40 -0.066326 1 K dxx
43 -0.065715 1 K dyy 45 -0.065664 1 K dzz
1 0.041531 1 K s 34 -0.026979 1 K dxx
Vector 12 Occ=1.000000D+00 E=-1.015380D+00
MO Center= 1.7D+00, 1.4D-12, 1.3D-12, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.746158 2 Cl s 55 -0.416555 2 Cl s
57 0.329366 2 Cl s 54 -0.227789 2 Cl s
53 0.111583 2 Cl s 88 0.073077 2 Cl dzz
86 0.057822 2 Cl dyy 83 0.052084 2 Cl dxx
22 0.045907 1 K px 52 0.038917 2 Cl s
Vector 13 Occ=1.000000D+00 E=-9.616541D-01
MO Center= -1.6D+00, -2.2D-14, -4.0D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.452173 1 K pz 23 0.302402 1 K py
27 0.291916 1 K pz 14 -0.264848 1 K pz
21 0.218051 1 K pz 26 0.195227 1 K py
13 -0.177124 1 K py 20 0.145827 1 K py
11 -0.026363 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.613828D-01
MO Center= -1.6D+00, -3.7D-14, -5.6D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452326 1 K py 24 -0.302505 1 K pz
26 0.291750 1 K py 13 -0.264887 1 K py
20 0.218085 1 K py 27 -0.195115 1 K pz
14 0.177150 1 K pz 21 -0.145850 1 K pz
10 -0.026367 1 K py
Vector 15 Occ=1.000000D+00 E=-9.601853D-01
MO Center= -1.5D+00, -2.2D-14, -4.2D-14, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.542163 1 K px 25 0.348534 1 K px
12 -0.317315 1 K px 19 0.261303 1 K px
56 -0.084197 2 Cl s 55 0.044315 2 Cl s
9 -0.031586 1 K px 57 -0.027095 2 Cl s
28 0.025469 1 K px
Vector 16 Occ=1.000000D+00 E=-5.734441D-01
MO Center= 1.7D+00, -3.3D-12, -4.8D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.505041 2 Cl pz 72 0.337757 2 Cl py
60 -0.305098 2 Cl pz 76 0.270532 2 Cl pz
70 0.230843 2 Cl pz 59 -0.204041 2 Cl py
75 0.180923 2 Cl py 69 0.154381 2 Cl py
63 -0.075429 2 Cl pz 62 -0.050445 2 Cl py
Vector 17 Occ=1.000000D+00 E=-5.272713D-01
MO Center= 1.7D+00, 3.2D-12, 3.0D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.575088 2 Cl px 74 0.362483 2 Cl px
58 -0.354491 2 Cl px 68 0.269190 2 Cl px
57 -0.088235 2 Cl s 61 -0.087182 2 Cl px
65 -0.082292 2 Cl px 56 0.071196 2 Cl s
7 -0.048537 1 K s 28 -0.046380 1 K px
Vector 18 Occ=1.000000D+00 E=-5.182481D-01
MO Center= 1.7D+00, -1.6D-12, 1.6D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.486381 2 Cl py 73 -0.325278 2 Cl pz
59 -0.298437 2 Cl py 75 0.294520 2 Cl py
69 0.227323 2 Cl py 60 0.199586 2 Cl pz
76 -0.196968 2 Cl pz 70 -0.152027 2 Cl pz
62 -0.073377 2 Cl py 63 0.049072 2 Cl pz
Vector 19 Occ=0.000000D+00 E=-2.091672D-01
MO Center= -1.7D+00, -4.0D-12, -6.6D-12, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.632903 1 K s 6 -0.454931 1 K s
51 0.162912 1 K dzz 49 0.160274 1 K dyy
4 0.123447 1 K s 46 0.119983 1 K dxx
8 0.115579 1 K s 57 -0.110022 2 Cl s
5 -0.101907 1 K s 56 -0.086337 2 Cl s
Vector 20 Occ=0.000000D+00 E=-1.343076D-01
MO Center= -1.4D+00, -1.9D-11, -2.8D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.650113 1 K pz 29 0.436762 1 K py
33 0.210780 1 K pz 24 -0.154704 1 K pz
32 0.141630 1 K py 23 -0.103932 1 K py
73 -0.073264 2 Cl pz 48 0.064741 1 K dxz
14 0.061431 1 K pz 67 0.057831 2 Cl pz
Vector 21 Occ=0.000000D+00 E=-1.325906D-01
MO Center= -1.5D+00, -3.9D-12, -2.1D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.652632 1 K py 30 -0.438474 1 K pz
32 0.222650 1 K py 23 -0.155363 1 K py
33 -0.149567 1 K pz 24 0.104384 1 K pz
72 -0.068776 2 Cl py 13 0.061595 1 K py
20 -0.052665 1 K py 73 0.046224 2 Cl pz
Vector 22 Occ=0.000000D+00 E=-1.315578D-01
MO Center= -1.4D+00, 2.1D-11, 2.7D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.641293 1 K px 31 0.389132 1 K px
57 -0.272935 2 Cl s 46 -0.228970 1 K dxx
8 0.173644 1 K s 64 0.154690 2 Cl s
56 -0.152751 2 Cl s 22 -0.151245 1 K px
55 0.078522 2 Cl s 40 -0.064746 1 K dxx
Vector 23 Occ=0.000000D+00 E=-1.043518D-01
MO Center= -1.5D+00, -9.0D-13, -1.4D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.970199 1 K dxz 47 0.649048 1 K dxy
36 0.354706 1 K dxz 42 0.345629 1 K dxz
67 0.297736 2 Cl pz 35 0.237294 1 K dxy
41 0.231222 1 K dxy 66 0.199220 2 Cl py
33 -0.130137 1 K pz 76 -0.119000 2 Cl pz
Vector 24 Occ=0.000000D+00 E=-1.022088D-01
MO Center= -1.4D+00, 2.8D-13, 8.1D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.979509 1 K dxy 48 -0.655303 1 K dxz
35 0.360500 1 K dxy 41 0.352195 1 K dxy
66 0.288515 2 Cl py 36 -0.241177 1 K dxz
42 -0.235620 1 K dxz 67 -0.192974 2 Cl pz
75 -0.134117 2 Cl py 32 -0.109484 1 K py
Vector 25 Occ=0.000000D+00 E=-9.725691D-02
MO Center= -1.5D+00, 3.3D-13, 5.8D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.160549 1 K dyz 38 0.427437 1 K dyz
44 0.419204 1 K dyz 51 0.264169 1 K dzz
49 -0.192219 1 K dyy 64 -0.186554 2 Cl s
57 0.159513 2 Cl s 7 0.140124 1 K s
39 0.102201 1 K dzz 46 -0.102584 1 K dxx
Vector 26 Occ=0.000000D+00 E=-9.723709D-02
MO Center= -1.6D+00, 1.2D-12, 1.7D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.589136 1 K dyy 51 -0.590442 1 K dzz
50 0.464684 1 K dyz 37 0.216902 1 K dyy
39 -0.217558 1 K dzz 43 0.212777 1 K dyy
45 -0.213297 1 K dzz 38 0.171150 1 K dyz
44 0.167845 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.635982D-02
MO Center= -3.3D-01, 6.5D-12, 7.9D-12, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.039179 2 Cl s 57 -0.877957 2 Cl s
7 -0.746250 1 K s 46 0.578541 1 K dxx
28 -0.344859 1 K px 49 -0.245985 1 K dyy
40 0.236280 1 K dxx 34 0.211837 1 K dxx
50 0.210467 1 K dyz 15 0.170339 1 K s
Vector 28 Occ=0.000000D+00 E=-7.759427D-02
MO Center= -2.0D+00, -1.6D-11, -2.2D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.495877 1 K s 8 -1.260267 1 K s
15 -0.574169 1 K s 46 0.284150 1 K dxx
28 0.244355 1 K px 6 -0.240248 1 K s
57 -0.125264 2 Cl s 74 0.114147 2 Cl px
40 0.105888 1 K dxx 71 0.095757 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.821030D-02
MO Center= -1.2D+00, 2.4D-11, 3.6D-11, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -0.649655 1 K pz 18 0.606541 1 K pz
29 -0.431923 1 K py 17 0.403239 1 K py
33 0.374193 1 K pz 32 0.248670 1 K py
67 0.203944 2 Cl pz 66 0.135878 2 Cl py
24 0.085521 1 K pz 48 -0.066896 1 K dxz
Vector 30 Occ=0.000000D+00 E=-5.743139D-02
MO Center= -1.3D+00, 2.8D-12, -1.3D-12, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.632149 1 K py 17 0.623961 1 K py
30 0.420262 1 K pz 18 -0.414837 1 K pz
32 0.364260 1 K py 33 -0.242280 1 K pz
66 0.161975 2 Cl py 67 -0.107391 2 Cl pz
23 0.084474 1 K py 24 -0.056160 1 K pz
Vector 31 Occ=0.000000D+00 E=-5.503629D-02
MO Center= -1.3D+00, -3.0D-12, -2.1D-12, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.833861 1 K px 28 -0.626622 1 K px
7 0.380920 1 K s 8 -0.359565 1 K s
57 0.250076 2 Cl s 65 0.234800 2 Cl px
31 0.215387 1 K px 46 -0.183638 1 K dxx
74 -0.183267 2 Cl px 64 -0.133364 2 Cl s
Vector 32 Occ=0.000000D+00 E=-3.742894D-02
MO Center= -2.4D-01, -5.2D-11, -6.9D-11, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.379676 1 K s 7 -2.929784 1 K s
15 -1.632488 1 K s 28 -0.770470 1 K px
64 0.654160 2 Cl s 57 -0.404634 2 Cl s
31 0.399159 1 K px 65 -0.356832 2 Cl px
16 -0.195877 1 K px 6 0.181863 1 K s
Vector 33 Occ=0.000000D+00 E=-3.114442D-02
MO Center= 1.0D+00, 2.6D-11, 3.8D-11, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.107235 2 Cl pz 66 0.742837 2 Cl py
18 -0.475241 1 K pz 30 -0.477196 1 K pz
48 -0.405097 1 K dxz 76 -0.357850 2 Cl pz
17 -0.318855 1 K py 29 -0.320207 1 K py
33 0.277516 1 K pz 47 -0.271745 1 K dxy
Vector 34 Occ=0.000000D+00 E=-2.799071D-02
MO Center= 1.1D+00, -2.3D-12, 7.9D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.559238 1 K s 7 -1.413598 1 K s
64 -1.259469 2 Cl s 65 -1.080018 2 Cl px
57 0.833135 2 Cl s 31 0.536143 1 K px
74 0.461683 2 Cl px 46 0.345282 1 K dxx
16 0.294500 1 K px 40 0.143003 1 K dxx
Vector 35 Occ=0.000000D+00 E=-2.701310D-02
MO Center= 9.3D-01, 6.0D-12, -3.8D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.058160 2 Cl py 67 -0.709764 2 Cl pz
29 -0.608366 1 K py 17 -0.565839 1 K py
32 0.505196 1 K py 30 0.408103 1 K pz
18 0.379639 1 K pz 75 -0.373683 2 Cl py
47 -0.359396 1 K dxy 33 -0.338961 1 K pz
Vector 36 Occ=0.000000D+00 E=-1.948695D-02
MO Center= -3.5D+00, 3.1D-11, 5.9D-11, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.070192 1 K px 28 -1.585654 1 K px
16 -1.042649 1 K px 8 -0.755742 1 K s
65 -0.482179 2 Cl px 15 0.446511 1 K s
7 0.253330 1 K s 57 0.199288 2 Cl s
22 0.137644 1 K px 83 -0.092449 2 Cl dxx
Vector 37 Occ=0.000000D+00 E=-1.893912D-02
MO Center= -1.7D+00, -2.4D-11, -3.6D-11, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.631677 1 K pz 32 1.083459 1 K py
18 -0.888891 1 K pz 30 -0.861439 1 K pz
17 -0.590440 1 K py 29 -0.572362 1 K py
67 -0.563284 2 Cl pz 66 -0.372711 2 Cl py
48 0.208162 1 K dxz 76 0.187617 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.796501D-02
MO Center= -1.4D+00, 9.0D-12, -5.8D-12, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.580112 1 K py 33 -1.048415 1 K pz
17 -0.821337 1 K py 29 -0.790966 1 K py
66 -0.727268 2 Cl py 18 0.544771 1 K pz
30 0.524482 1 K pz 67 0.483799 2 Cl pz
75 0.261515 2 Cl py 47 0.248575 1 K dxy
Vector 39 Occ=0.000000D+00 E= 9.046397D-03
MO Center= 1.2D+00, -1.0D-12, 5.8D-13, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.314305 2 Cl s 65 -2.343392 2 Cl px
57 -2.248458 2 Cl s 8 -1.804067 1 K s
28 -1.650716 1 K px 7 -0.647907 1 K s
31 -0.613050 1 K px 15 0.549662 1 K s
46 -0.537392 1 K dxx 88 0.463172 2 Cl dzz
Vector 40 Occ=0.000000D+00 E= 1.079938D-01
MO Center= -1.6D+00, -1.4D-12, -1.8D-12, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.845163 1 K s 8 -5.358793 1 K s
49 -2.325141 1 K dyy 51 -2.324777 1 K dzz
46 -2.176449 1 K dxx 5 -1.185602 1 K s
6 0.952670 1 K s 43 -0.929610 1 K dyy
45 -0.930133 1 K dzz 15 0.854037 1 K s
Vector 41 Occ=0.000000D+00 E= 2.153792D-01
MO Center= 6.8D-01, -3.4D-12, -5.1D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.026119 2 Cl dxz 84 0.686241 2 Cl dxy
42 0.524573 1 K dxz 48 -0.470506 1 K dxz
36 0.351395 1 K dxz 41 0.350822 1 K dxy
47 -0.314663 1 K dxy 79 0.259631 2 Cl dxz
35 0.235005 1 K dxy 78 0.173634 2 Cl dxy
Vector 42 Occ=0.000000D+00 E= 2.292135D-01
MO Center= 1.4D+00, 3.3D-12, 5.6D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.222518 2 Cl dyz 7 -0.540182 1 K s
88 0.404419 2 Cl dzz 65 0.392112 2 Cl px
8 0.358748 1 K s 81 0.315765 2 Cl dyz
83 -0.310607 2 Cl dxx 51 0.299578 1 K dzz
28 0.278319 1 K px 74 -0.264581 2 Cl px
Vector 43 Occ=0.000000D+00 E= 2.363559D-01
MO Center= 1.6D+00, 2.5D-12, 3.7D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.682168 2 Cl dyy 88 -0.682167 2 Cl dzz
87 0.563816 2 Cl dyz 80 0.175084 2 Cl dyy
82 -0.175084 2 Cl dzz 81 0.144708 2 Cl dyz
49 0.125243 1 K dyy 51 -0.125244 1 K dzz
43 -0.119944 1 K dyy 45 0.119945 1 K dzz
Vector 44 Occ=0.000000D+00 E= 2.390270D-01
MO Center= 2.4D-01, -2.4D-12, -2.5D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.903266 2 Cl dxy 47 -0.654847 1 K dxy
41 0.626165 1 K dxy 85 -0.604087 2 Cl dxz
48 0.437945 1 K dxz 35 0.420300 1 K dxy
42 -0.418763 1 K dxz 36 -0.281085 1 K dxz
78 0.222227 2 Cl dxy 66 0.207081 2 Cl py
Vector 45 Occ=0.000000D+00 E= 2.669497D-01
MO Center= 4.0D-01, -3.8D-12, -5.9D-12, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.050127 1 K s 49 -0.596886 1 K dyy
57 0.583044 2 Cl s 87 0.549176 2 Cl dyz
74 0.543536 2 Cl px 40 -0.518536 1 K dxx
65 -0.514609 2 Cl px 86 -0.509897 2 Cl dyy
8 -0.495102 1 K s 51 -0.453963 1 K dzz
Vector 46 Occ=0.000000D+00 E= 2.840240D-01
MO Center= -1.4D+00, 3.9D-13, 6.2D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.626644 1 K dyy 51 -0.626417 1 K dzz
50 0.519034 1 K dyz 43 -0.484679 1 K dyy
45 0.484675 1 K dzz 44 -0.401519 1 K dyz
37 -0.330250 1 K dyy 39 0.330192 1 K dzz
38 -0.273563 1 K dyz 86 -0.162774 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 2.846975D-01
MO Center= -1.3D+00, -2.7D-13, -7.3D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.215589 1 K dyz 44 -0.937864 1 K dyz
38 -0.639417 1 K dyz 87 -0.399719 2 Cl dyz
51 0.366310 1 K dzz 7 -0.235246 1 K s
57 -0.220468 2 Cl s 45 -0.197602 1 K dzz
43 0.190940 1 K dyy 86 0.180304 2 Cl dyy
Vector 48 Occ=0.000000D+00 E= 2.929296D-01
MO Center= 1.7D+00, 1.3D-12, 1.8D-12, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.933841 2 Cl pz 67 -1.311014 2 Cl pz
75 1.294028 2 Cl py 66 -0.877222 2 Cl py
73 -0.828355 2 Cl pz 72 -0.554315 2 Cl py
33 0.229769 1 K pz 85 0.203989 2 Cl dxz
60 0.174694 2 Cl pz 32 0.153757 1 K py
Vector 49 Occ=0.000000D+00 E= 3.142302D-01
MO Center= 1.7D+00, -5.2D-11, 3.3D-11, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.920881 2 Cl py 76 -1.285383 2 Cl pz
66 -1.274142 2 Cl py 67 0.852650 2 Cl pz
72 -0.849650 2 Cl py 73 0.568533 2 Cl pz
84 0.233388 2 Cl dxy 32 0.218817 1 K py
59 0.176443 2 Cl py 85 -0.156166 2 Cl dxz
Vector 50 Occ=0.000000D+00 E= 3.167630D-01
MO Center= 1.7D+00, 5.2D-11, -3.9D-11, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.342080 2 Cl px 65 -1.482322 2 Cl px
71 -0.971183 2 Cl px 7 -0.821715 1 K s
28 0.529209 1 K px 57 0.529990 2 Cl s
25 -0.481953 1 K px 31 -0.412644 1 K px
46 0.375666 1 K dxx 22 0.371141 1 K px
Vector 51 Occ=0.000000D+00 E= 3.335383D-01
MO Center= -6.2D-01, 5.4D-12, 8.1D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.157114 1 K dxz 47 0.773853 1 K dxy
42 -0.723388 1 K dxz 85 0.698840 2 Cl dxz
36 -0.503180 1 K dxz 41 -0.483786 1 K dxy
84 0.467374 2 Cl dxy 35 -0.336516 1 K dxy
76 -0.271060 2 Cl pz 79 0.195090 2 Cl dxz
Vector 52 Occ=0.000000D+00 E= 3.476483D-01
MO Center= -1.7D-01, -1.7D-12, 2.4D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.066174 1 K dxy 84 0.851160 2 Cl dxy
48 -0.713034 1 K dxz 41 -0.636317 1 K dxy
85 -0.569235 2 Cl dxz 35 -0.447562 1 K dxy
42 0.425555 1 K dxz 36 0.299320 1 K dxz
75 -0.277917 2 Cl py 78 0.228798 2 Cl dxy
Vector 53 Occ=0.000000D+00 E= 3.545473D-01
MO Center= 1.2D+00, -4.3D-12, -4.5D-12, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.400308 2 Cl s 56 -4.012343 2 Cl s
64 -2.975931 2 Cl s 83 -2.512108 2 Cl dxx
88 -2.260946 2 Cl dzz 86 -2.241002 2 Cl dyy
8 0.857399 1 K s 65 0.765525 2 Cl px
31 0.666569 1 K px 74 -0.501025 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.455830D-01
MO Center= -7.1D-01, 1.3D-12, 1.6D-12, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.225188 1 K s 28 1.869841 1 K px
64 -1.453105 2 Cl s 57 -1.253307 2 Cl s
46 1.070803 1 K dxx 49 -0.843097 1 K dyy
51 -0.840333 1 K dzz 65 0.794271 2 Cl px
74 0.688584 2 Cl px 86 0.639051 2 Cl dyy
Vector 55 Occ=0.000000D+00 E= 5.153797D-01
MO Center= -1.6D+00, 1.9D-13, 2.9D-13, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.517194 1 K pz 24 -1.098732 1 K pz
26 1.014447 1 K py 30 -0.864467 1 K pz
23 -0.734649 1 K py 29 -0.578017 1 K py
33 0.524919 1 K pz 32 0.350985 1 K py
14 0.181331 1 K pz 18 -0.160770 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.161168D-01
MO Center= -1.6D+00, 3.2D-14, -4.2D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.516688 1 K py 23 -1.098010 1 K py
27 -1.014109 1 K pz 29 -0.865365 1 K py
24 0.734166 1 K pz 30 0.578608 1 K pz
32 0.524966 1 K py 33 -0.351003 1 K pz
13 0.181207 1 K py 17 -0.160756 1 K py
Vector 57 Occ=0.000000D+00 E= 5.749361D-01
MO Center= -8.5D-01, 9.5D-13, 1.2D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.673525 1 K px 57 -1.515299 2 Cl s
22 -1.205964 1 K px 74 1.111246 2 Cl px
65 -0.840136 2 Cl px 28 -0.830233 1 K px
56 0.722539 2 Cl s 7 -0.637906 1 K s
86 0.445018 2 Cl dyy 64 0.441246 2 Cl s
Vector 58 Occ=0.000000D+00 E= 8.993562D-01
MO Center= -1.6D+00, 1.1D-13, 1.7D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.047560 1 K s 7 -2.656467 1 K s
5 -2.095435 1 K s 40 -1.654494 1 K dxx
43 -1.624793 1 K dyy 45 -1.624898 1 K dzz
46 1.181892 1 K dxx 8 1.012037 1 K s
49 0.955530 1 K dyy 51 0.955385 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.489019D+00
MO Center= 1.6D+00, -5.3D-13, -5.9D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.181443 2 Cl s 86 -4.237806 2 Cl dyy
88 -4.250327 2 Cl dzz 83 -4.212925 2 Cl dxx
64 -1.626092 2 Cl s 55 -1.493834 2 Cl s
80 -0.757405 2 Cl dyy 77 -0.732074 2 Cl dxx
82 -0.732980 2 Cl dzz 56 -0.698759 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.765712D+00
MO Center= -1.6D+00, 1.3D-14, 2.2D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.932567 1 K dyz 38 1.802856 1 K dyz
43 -0.631269 1 K dyy 45 0.629729 1 K dzz
50 0.592443 1 K dyz 37 0.589340 1 K dyy
39 -0.587023 1 K dzz 49 0.193936 1 K dyy
51 -0.192631 1 K dzz 81 -0.041516 2 Cl dyz
Vector 61 Occ=0.000000D+00 E= 1.765713D+00
MO Center= -1.6D+00, 1.3D-14, 2.3D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.260985 1 K dyz 38 1.176348 1 K dyz
43 0.965163 1 K dyy 45 -0.967408 1 K dzz
37 -0.899737 1 K dyy 39 0.903121 1 K dzz
50 0.386566 1 K dyz 51 0.297174 1 K dzz
49 -0.295270 1 K dyy 81 -0.027082 2 Cl dyz
Vector 62 Occ=0.000000D+00 E= 1.775998D+00
MO Center= -1.5D+00, 7.7D-14, 1.2D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.918839 1 K dxz 36 1.776161 1 K dxz
41 -1.283273 1 K dxy 35 1.187853 1 K dxy
48 0.627144 1 K dxz 47 0.419419 1 K dxy
79 0.188757 2 Cl dxz 78 0.126236 2 Cl dxy
73 0.060362 2 Cl pz 70 -0.053825 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.777000D+00
MO Center= -1.5D+00, 2.3D-14, 1.8D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.922696 1 K dxy 35 1.778651 1 K dxy
42 1.285852 1 K dxz 36 -1.189518 1 K dxz
47 0.630272 1 K dxy 48 -0.421510 1 K dxz
78 0.170886 2 Cl dxy 79 -0.114285 2 Cl dxz
66 -0.055409 2 Cl py 72 0.051277 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.830765D+00
MO Center= -1.2D+00, 3.7D-13, 5.5D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.511261 2 Cl s 40 1.459271 1 K dxx
34 -1.170232 1 K dxx 64 0.721991 2 Cl s
7 -0.692549 1 K s 37 0.619686 1 K dyy
39 0.616661 1 K dzz 43 -0.556771 1 K dyy
45 -0.553415 1 K dzz 46 -0.545395 1 K dxx
Vector 65 Occ=0.000000D+00 E= 2.014552D+00
MO Center= 1.7D+00, -3.9D-12, -5.4D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.771202 2 Cl pz 70 1.635182 2 Cl pz
72 -1.184569 2 Cl py 69 1.093600 2 Cl py
76 1.081536 2 Cl pz 75 0.723321 2 Cl py
60 -0.640837 2 Cl pz 67 -0.522953 2 Cl pz
59 -0.428588 2 Cl py 66 -0.349744 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.058342D+00
MO Center= 1.7D+00, -4.4D-12, -3.8D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.766154 2 Cl py 69 1.635986 2 Cl py
73 1.181195 2 Cl pz 70 -1.094138 2 Cl pz
75 1.069868 2 Cl py 76 -0.715526 2 Cl pz
59 -0.641418 2 Cl py 66 -0.516096 2 Cl py
60 0.428977 2 Cl pz 67 0.345166 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.102301D+00
MO Center= 1.4D+00, 1.5D-11, 1.7D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.046857 2 Cl px 68 -1.842343 2 Cl px
57 1.455138 2 Cl s 74 -1.329226 2 Cl px
65 0.883469 2 Cl px 58 0.713275 2 Cl px
64 -0.575681 2 Cl s 83 -0.574784 2 Cl dxx
86 -0.406403 2 Cl dyy 7 0.399699 1 K s
Vector 68 Occ=0.000000D+00 E= 2.110386D+00
MO Center= 1.7D+00, 1.7D-12, 2.1D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.691519 2 Cl dyz 87 -1.083494 2 Cl dyz
71 0.555182 2 Cl px 68 -0.494263 2 Cl px
82 0.456370 2 Cl dzz 74 -0.391147 2 Cl px
80 -0.242651 2 Cl dyy 88 -0.238716 2 Cl dzz
86 0.209038 2 Cl dyy 58 0.190867 2 Cl px
Vector 69 Occ=0.000000D+00 E= 2.112535D+00
MO Center= 1.7D+00, 3.9D-12, 5.3D-12, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.881754 2 Cl dyy 82 -0.881755 2 Cl dzz
81 0.728771 2 Cl dyz 86 -0.564720 2 Cl dyy
88 0.564719 2 Cl dzz 87 -0.466741 2 Cl dyz
43 -0.034139 1 K dyy 45 0.034139 1 K dzz
44 -0.028216 1 K dyz 37 0.026342 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.131474D+00
MO Center= 1.7D+00, -1.0D-11, -1.5D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.574795 2 Cl dxz 78 1.053179 2 Cl dxy
85 -1.039030 2 Cl dxz 84 -0.694874 2 Cl dxy
42 0.291625 1 K dxz 48 -0.223034 1 K dxz
36 -0.217594 1 K dxz 41 0.195030 1 K dxy
47 -0.149159 1 K dxy 35 -0.145521 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.166854D+00
MO Center= 1.7D+00, -2.3D-12, 4.8D-13, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.577700 2 Cl dxy 79 -1.055121 2 Cl dxz
84 -1.035612 2 Cl dxy 85 0.692588 2 Cl dxz
41 0.269333 1 K dxy 47 -0.214281 1 K dxy
35 -0.197789 1 K dxy 42 -0.180122 1 K dxz
48 0.143305 1 K dxz 36 0.132276 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.225231D+00
MO Center= 1.7D+00, 1.3D-12, 6.0D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.058080 2 Cl dxx 83 -0.703040 2 Cl dxx
80 -0.605607 2 Cl dyy 86 0.500727 2 Cl dyy
28 0.492499 1 K px 64 -0.489528 2 Cl s
82 -0.477306 2 Cl dzz 74 0.469761 2 Cl px
46 0.463227 1 K dxx 71 -0.444504 2 Cl px
Vector 73 Occ=0.000000D+00 E= 3.547527D+00
MO Center= -1.6D+00, -3.2D-14, -4.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100353 1 K pz 21 -1.823455 1 K pz
23 1.404744 1 K py 20 -1.219551 1 K py
27 -0.993511 1 K pz 26 -0.664474 1 K py
14 0.526232 1 K pz 13 0.351951 1 K py
30 0.301117 1 K pz 29 0.201391 1 K py
Vector 74 Occ=0.000000D+00 E= 3.547809D+00
MO Center= -1.6D+00, 1.2D-15, 2.6D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100432 1 K py 20 -1.823447 1 K py
24 -1.404797 1 K pz 21 1.219546 1 K pz
26 -0.993606 1 K py 27 0.664537 1 K pz
13 0.526216 1 K py 14 -0.351940 1 K pz
29 0.301144 1 K py 30 -0.201409 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.583818D+00
MO Center= -1.5D+00, 2.2D-14, 3.3D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.566172 1 K px 19 -2.199787 1 K px
25 -1.249069 1 K px 12 0.631161 1 K px
57 0.505656 2 Cl s 28 0.430909 1 K px
7 0.323389 1 K s 74 -0.251911 2 Cl px
65 0.243571 2 Cl px 56 -0.234064 2 Cl s
Vector 76 Occ=0.000000D+00 E= 4.232341D+00
MO Center= 1.7D+00, 7.9D-14, 8.0D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.466658 2 Cl s 56 7.379724 2 Cl s
6 -4.668306 1 K s 86 -3.693760 2 Cl dyy
88 -3.696524 2 Cl dzz 83 -3.670011 2 Cl dxx
55 -3.604602 2 Cl s 77 -3.143607 2 Cl dxx
80 -3.127483 2 Cl dyy 82 -3.124531 2 Cl dzz
Vector 77 Occ=0.000000D+00 E= 4.356921D+00
MO Center= -1.5D+00, 2.8D-14, 4.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.068975 1 K s 5 -23.127679 1 K s
40 -9.612784 1 K dxx 43 -9.575800 1 K dyy
45 -9.575774 1 K dzz 4 1.782896 1 K s
57 1.145890 2 Cl s 56 1.004105 2 Cl s
34 0.866165 1 K dxx 37 0.847556 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.405034D+01
MO Center= 1.7D+00, -1.7D-14, -1.7D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.068429 2 Cl s 57 3.672853 2 Cl s
54 -3.139380 2 Cl s 77 -2.533611 2 Cl dxx
80 -2.531582 2 Cl dyy 82 -2.531059 2 Cl dzz
83 -1.682347 2 Cl dxx 86 -1.686088 2 Cl dyy
88 -1.686310 2 Cl dzz 55 1.433033 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646237D+01
MO Center= -1.6D+00, 2.8D-16, 3.3D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.336516 1 K s 5 -18.651430 1 K s
4 5.951238 1 K s 40 -5.570518 1 K dxx
43 -5.564574 1 K dyy 45 -5.564573 1 K dzz
3 -3.127960 1 K s 34 1.790559 1 K dxx
37 1.788176 1 K dyy 39 1.788176 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.005000D+01
MO Center= -1.6D+00, 1.4D-15, 2.1D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.399559 1 K s 5 -48.799378 1 K s
40 -46.700909 1 K dxx 43 -46.766711 1 K dyy
45 -46.766716 1 K dzz 34 -26.267054 1 K dxx
37 -26.240585 1 K dyy 39 -26.240583 1 K dzz
3 -5.391340 1 K s 7 4.991232 1 K s
Vector 81 Occ=0.000000D+00 E= 2.553985D+01
MO Center= 1.7D+00, -6.7D-14, -1.0D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.857902 2 Cl pz 60 2.829114 2 Cl pz
70 -2.004981 2 Cl pz 62 1.911299 2 Cl py
59 1.892046 2 Cl py 69 -1.340885 2 Cl py
73 1.038784 2 Cl pz 72 0.694715 2 Cl py
76 -0.500655 2 Cl pz 75 -0.334826 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.557924D+01
MO Center= 1.7D+00, -9.7D-15, 8.4D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.857946 2 Cl py 59 2.829302 2 Cl py
69 -2.005026 2 Cl py 63 -1.911328 2 Cl pz
60 -1.892172 2 Cl pz 70 1.340915 2 Cl pz
72 1.038341 2 Cl py 73 -0.694419 2 Cl pz
75 -0.500171 2 Cl py 76 0.334503 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569257D+01
MO Center= 1.7D+00, -8.1D-14, -6.4D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448537 2 Cl px 58 3.417552 2 Cl px
68 -2.440017 2 Cl px 71 1.301572 2 Cl px
6 -0.859006 1 K s 74 -0.703949 2 Cl px
57 0.486362 2 Cl s 65 0.373335 2 Cl px
43 0.213196 1 K dyy 45 0.213196 1 K dzz
Vector 84 Occ=0.000000D+00 E= 9.367029D+01
MO Center= -1.6D+00, 2.7D-17, 3.1D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929563 1 K pz 14 -0.640630 1 K pz
10 0.621708 1 K py 21 0.526888 1 K pz
13 -0.428464 1 K py 24 -0.384894 1 K pz
20 0.352392 1 K py 23 -0.257424 1 K py
27 0.159675 1 K pz 26 0.106793 1 K py
Vector 85 Occ=0.000000D+00 E= 9.367031D+01
MO Center= -1.6D+00, 8.1D-17, -4.7D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929563 1 K py 13 -0.640630 1 K py
11 -0.621708 1 K pz 20 0.526889 1 K py
14 0.428465 1 K pz 23 -0.384896 1 K py
21 -0.352393 1 K pz 24 0.257425 1 K pz
26 0.159676 1 K py 27 -0.106794 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.369062D+01
MO Center= -1.6D+00, 3.6D-17, 4.9D-17, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118387 1 K px 12 -0.771360 1 K px
19 0.637190 1 K px 22 -0.470439 1 K px
25 0.200181 1 K px 57 -0.087111 2 Cl s
28 -0.074606 1 K px 7 -0.054805 1 K s
6 -0.051131 1 K s 65 -0.039057 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208274D+02
MO Center= 1.7D+00, 6.0D-16, 5.9D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978251 2 Cl s 54 -1.762336 2 Cl s
52 -1.555119 2 Cl s 56 1.136668 2 Cl s
57 0.823856 2 Cl s 55 0.799265 2 Cl s
77 -0.600583 2 Cl dxx 80 -0.600263 2 Cl dyy
82 -0.600260 2 Cl dzz 83 -0.373953 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937604D+02
MO Center= -1.6D+00, 1.4D-17, 4.8D-18, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.233868 1 K s 40 -4.667167 1 K dxx
43 -4.677160 1 K dyy 45 -4.677160 1 K dzz
34 -3.818577 1 K dxx 37 -3.814704 1 K dyy
39 -3.814704 1 K dzz 4 -1.918225 1 K s
2 -1.846831 1 K s 5 -1.728659 1 K s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300051D+02
MO Center= -1.6D+00, 6.4D-18, -1.7D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121096 1 K s 5 0.054339 1 K s
3 0.035870 1 K s 40 0.030318 1 K dxx
43 0.030338 1 K dyy 45 0.030338 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017642D+02
MO Center= 1.7D+00, -3.3D-17, -2.3D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653937 2 Cl s 52 0.411650 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342265D+01
MO Center= -1.6D+00, 3.0D-16, -3.0D-16, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560615 1 K s 3 0.528596 1 K s
2 -0.336805 1 K s 6 -0.223454 1 K s
5 0.172475 1 K s 1 -0.119986 1 K s
40 0.054732 1 K dxx 43 0.054809 1 K dyy
45 0.054809 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076825D+01
MO Center= -1.6D+00, 1.9D-17, -9.8D-18, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761517 1 K pz 13 0.509293 1 K py
11 0.081882 1 K pz 21 0.064943 1 K pz
10 0.054761 1 K py 20 0.043433 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076822D+01
MO Center= -1.6D+00, -2.9D-16, 1.7D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761518 1 K py 14 -0.509293 1 K pz
10 0.081882 1 K py 20 0.064941 1 K py
11 -0.054761 1 K pz 21 -0.043431 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076807D+01
MO Center= -1.6D+00, -1.9D-17, -4.4D-18, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916132 1 K px 9 0.098507 1 K px
19 0.078128 1 K px
Vector 7 Occ=1.000000D+00 E=-9.674467D+00
MO Center= 1.7D+00, -6.9D-14, -6.6D-14, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.613122 2 Cl s 54 0.500653 2 Cl s
53 -0.327306 2 Cl s 52 -0.121784 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.434243D+00
MO Center= 1.7D+00, 9.7D-14, 1.5D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025367 2 Cl pz 59 0.685737 2 Cl py
63 0.277317 2 Cl pz 62 0.185462 2 Cl py
70 0.044437 2 Cl pz 69 0.029718 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.429713D+00
MO Center= 1.7D+00, -1.2D-13, -2.4D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234231 2 Cl px 61 0.333657 2 Cl px
68 0.051737 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.428840D+00
MO Center= 1.7D+00, -4.3D-14, 2.1D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025988 2 Cl py 60 -0.686152 2 Cl pz
62 0.277354 2 Cl py 63 -0.185486 2 Cl pz
69 0.042928 2 Cl py 70 -0.028709 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.595049D+00
MO Center= -1.6D+00, -5.6D-14, -9.6D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890495 1 K s 5 0.510721 1 K s
4 -0.430515 1 K s 3 -0.276602 1 K s
2 0.123013 1 K s 40 -0.066363 1 K dxx
43 -0.065751 1 K dyy 45 -0.065703 1 K dzz
1 0.041531 1 K s 34 -0.026992 1 K dxx
Vector 12 Occ=1.000000D+00 E=-9.665445D-01
MO Center= 9.4D-02, 9.3D-13, 9.1D-13, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.507638 2 Cl s 22 0.374822 1 K px
55 -0.290109 2 Cl s 57 0.256008 2 Cl s
25 0.244655 1 K px 12 -0.220530 1 K px
19 0.181718 1 K px 54 -0.163184 2 Cl s
53 0.079401 2 Cl s 83 0.049122 2 Cl dxx
Vector 13 Occ=1.000000D+00 E=-9.616542D-01
MO Center= -1.6D+00, 1.2D-14, 1.1D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.452162 1 K pz 23 0.302397 1 K py
27 0.291920 1 K pz 14 -0.264848 1 K pz
21 0.218053 1 K pz 26 0.195230 1 K py
13 -0.177125 1 K py 20 0.145830 1 K py
11 -0.026363 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.613987D-01
MO Center= -1.6D+00, -3.9D-14, -5.6D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452329 1 K py 24 -0.302508 1 K pz
26 0.291741 1 K py 13 -0.264888 1 K py
20 0.218087 1 K py 27 -0.195111 1 K pz
14 0.177152 1 K pz 21 -0.145852 1 K pz
10 -0.026367 1 K py
Vector 15 Occ=1.000000D+00 E=-9.551707D-01
MO Center= 3.3D-02, 7.1D-13, 6.3D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.512976 2 Cl s 22 -0.394398 1 K px
55 -0.289350 2 Cl s 25 -0.250475 1 K px
57 0.244318 2 Cl s 12 0.229888 1 K px
19 -0.189224 1 K px 54 -0.162368 2 Cl s
53 0.078983 2 Cl s 83 0.045045 2 Cl dxx
Vector 16 Occ=1.000000D+00 E=-5.112356D-01
MO Center= 1.7D+00, 3.0D-12, 2.9D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.565401 2 Cl px 74 0.372656 2 Cl px
58 -0.350890 2 Cl px 68 0.267067 2 Cl px
57 -0.087378 2 Cl s 61 -0.085936 2 Cl px
65 -0.083004 2 Cl px 56 0.072511 2 Cl s
28 -0.051031 1 K px 7 -0.047136 1 K s
Vector 17 Occ=1.000000D+00 E=-5.020121D-01
MO Center= 1.7D+00, -1.5D-12, 3.6D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.478576 2 Cl py 73 -0.320058 2 Cl pz
75 0.304354 2 Cl py 59 -0.295722 2 Cl py
69 0.225835 2 Cl py 76 -0.203543 2 Cl pz
60 0.197770 2 Cl pz 70 -0.151032 2 Cl pz
62 -0.072411 2 Cl py 63 0.048427 2 Cl pz
Vector 18 Occ=0.000000D+00 E=-4.110792D-01
MO Center= 1.7D+00, -4.2D-12, -6.1D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.459744 2 Cl pz 76 0.330907 2 Cl pz
72 0.307463 2 Cl py 60 -0.284832 2 Cl pz
75 0.221302 2 Cl py 70 0.212945 2 Cl pz
59 -0.190487 2 Cl py 69 0.142412 2 Cl py
63 -0.069222 2 Cl pz 62 -0.046294 2 Cl py
Vector 19 Occ=0.000000D+00 E=-2.087607D-01
MO Center= -1.7D+00, -2.0D-12, -3.8D-12, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.640079 1 K s 6 -0.453244 1 K s
51 0.163581 1 K dzz 49 0.160363 1 K dyy
4 0.123485 1 K s 57 -0.120696 2 Cl s
46 0.118266 1 K dxx 8 0.113760 1 K s
5 -0.103180 1 K s 71 0.086798 2 Cl px
Vector 20 Occ=0.000000D+00 E=-1.328876D-01
MO Center= -1.5D+00, -9.4D-12, -1.4D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.665892 1 K pz 29 0.441515 1 K py
33 0.213394 1 K pz 24 -0.156727 1 K pz
32 0.141380 1 K py 23 -0.103904 1 K py
73 -0.075234 2 Cl pz 14 0.062235 1 K pz
76 -0.057521 2 Cl pz 21 -0.053257 1 K pz
Vector 21 Occ=0.000000D+00 E=-1.325602D-01
MO Center= -1.5D+00, -3.3D-12, -3.4D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.655151 1 K py 30 -0.434220 1 K pz
32 0.224622 1 K py 23 -0.155941 1 K py
33 -0.148986 1 K pz 24 0.103367 1 K pz
72 -0.069618 2 Cl py 13 0.061828 1 K py
20 -0.052867 1 K py 75 -0.047608 2 Cl py
Vector 22 Occ=0.000000D+00 E=-1.305732D-01
MO Center= -1.5D+00, 1.2D-11, 1.5D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.661569 1 K px 31 0.394311 1 K px
57 -0.270851 2 Cl s 46 -0.242984 1 K dxx
8 0.183364 1 K s 22 -0.150980 1 K px
56 -0.132962 2 Cl s 64 0.101986 2 Cl s
40 -0.072472 1 K dxx 55 0.072349 2 Cl s
Vector 23 Occ=0.000000D+00 E=-1.023752D-01
MO Center= -1.4D+00, 1.4D-12, 2.1D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.988655 1 K dxz 47 0.659597 1 K dxy
36 0.362513 1 K dxz 42 0.353480 1 K dxz
67 0.276832 2 Cl pz 35 0.241853 1 K dxy
41 0.235826 1 K dxy 66 0.184631 2 Cl py
76 -0.145427 2 Cl pz 33 -0.111299 1 K pz
Vector 24 Occ=0.000000D+00 E=-1.021180D-01
MO Center= -1.4D+00, 2.5D-13, 8.4D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.982151 1 K dxy 48 -0.655211 1 K dxz
35 0.361366 1 K dxy 41 0.352904 1 K dxy
66 0.287536 2 Cl py 36 -0.241077 1 K dxz
42 -0.235433 1 K dxz 67 -0.191886 2 Cl pz
75 -0.138517 2 Cl py 32 -0.109181 1 K py
Vector 25 Occ=0.000000D+00 E=-9.728882D-02
MO Center= -1.6D+00, 8.6D-13, 1.5D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.180486 1 K dyz 38 0.434681 1 K dyz
44 0.426208 1 K dyz 51 0.240004 1 K dzz
49 -0.212756 1 K dyy 39 0.090211 1 K dzz
45 0.086862 1 K dzz 64 -0.080106 2 Cl s
37 -0.076506 1 K dyy 43 -0.076606 1 K dyy
Vector 26 Occ=0.000000D+00 E=-9.727427D-02
MO Center= -1.6D+00, 1.4D-12, 2.1D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.591596 1 K dyy 51 -0.592293 1 K dzz
50 0.454273 1 K dyz 37 0.217804 1 K dyy
39 -0.218156 1 K dzz 43 0.213604 1 K dyy
45 -0.213869 1 K dzz 38 0.167283 1 K dyz
44 0.164025 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.493674D-02
MO Center= -1.7D-01, 4.2D-12, 3.6D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.033677 2 Cl s 57 -0.927093 2 Cl s
7 -0.776381 1 K s 46 0.579212 1 K dxx
28 -0.334341 1 K px 40 0.236402 1 K dxx
49 -0.220572 1 K dyy 34 0.212578 1 K dxx
8 0.187730 1 K s 15 0.188293 1 K s
Vector 28 Occ=0.000000D+00 E=-7.683169D-02
MO Center= -2.2D+00, -8.7D-12, -1.2D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.448119 1 K s 8 -1.224743 1 K s
15 -0.586550 1 K s 46 0.291208 1 K dxx
6 -0.237020 1 K s 28 0.211668 1 K px
57 -0.152886 2 Cl s 74 0.116468 2 Cl px
40 0.109648 1 K dxx 71 0.095489 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.751557D-02
MO Center= -1.3D+00, -5.2D-13, 1.1D-12, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.600995 1 K py 17 0.590506 1 K py
30 0.466274 1 K pz 18 -0.459407 1 K pz
32 0.346444 1 K py 33 -0.268296 1 K pz
66 0.155531 2 Cl py 67 -0.122422 2 Cl pz
23 0.080294 1 K py 24 -0.062268 1 K pz
Vector 30 Occ=0.000000D+00 E=-5.750921D-02
MO Center= -1.3D+00, 1.2D-11, 1.5D-11, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.594973 1 K pz 30 -0.592044 1 K pz
17 0.462045 1 K py 29 -0.461053 1 K py
33 0.336813 1 K pz 32 0.262790 1 K py
67 0.168678 2 Cl pz 66 0.129576 2 Cl py
24 0.078863 1 K pz 23 0.061442 1 K py
Vector 31 Occ=0.000000D+00 E=-5.467306D-02
MO Center= -1.2D+00, -3.3D-12, -3.5D-12, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.845329 1 K px 28 -0.614332 1 K px
7 0.376388 1 K s 8 -0.352870 1 K s
57 0.278692 2 Cl s 65 0.238061 2 Cl px
46 -0.199772 1 K dxx 74 -0.192130 2 Cl px
31 0.188360 1 K px 64 -0.146871 2 Cl s
Vector 32 Occ=0.000000D+00 E=-3.689827D-02
MO Center= -3.7D-01, -2.2D-11, -3.7D-11, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.492732 1 K s 7 -2.993468 1 K s
15 -1.641565 1 K s 28 -0.743249 1 K px
64 0.547030 2 Cl s 31 0.427618 1 K px
65 -0.349909 2 Cl px 57 -0.345376 2 Cl s
16 -0.184654 1 K px 6 0.183415 1 K s
Vector 33 Occ=0.000000D+00 E=-2.709917D-02
MO Center= 9.1D-01, -9.4D-11, 6.6D-11, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.038542 2 Cl py 67 -0.736695 2 Cl pz
29 -0.603637 1 K py 17 -0.564212 1 K py
32 0.509587 1 K py 30 0.429599 1 K pz
18 0.402102 1 K pz 75 -0.374985 2 Cl py
33 -0.364232 1 K pz 47 -0.348512 1 K dxy
Vector 34 Occ=0.000000D+00 E=-2.700372D-02
MO Center= 1.3D+00, -2.8D-10, -5.7D-10, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.396012 1 K s 7 1.279347 1 K s
64 1.253298 2 Cl s 65 1.100031 2 Cl px
57 -0.860763 2 Cl s 31 -0.484850 1 K px
74 -0.480319 2 Cl px 46 -0.329507 1 K dxx
16 -0.318031 1 K px 40 -0.136575 1 K dxx
Vector 35 Occ=0.000000D+00 E=-2.687725D-02
MO Center= 8.3D-01, 3.8D-10, 5.3D-10, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.013903 2 Cl pz 66 0.720817 2 Cl py
30 -0.633351 1 K pz 18 -0.602605 1 K pz
33 0.579004 1 K pz 29 -0.448807 1 K py
17 -0.426482 1 K py 32 0.408782 1 K py
76 -0.380492 2 Cl pz 48 -0.327520 1 K dxz
Vector 36 Occ=0.000000D+00 E=-1.883447D-02
MO Center= -3.4D+00, 2.5D-12, 4.7D-12, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.092398 1 K px 28 -1.578135 1 K px
16 -1.036375 1 K px 8 -0.697157 1 K s
65 -0.462890 2 Cl px 15 0.434273 1 K s
57 0.261259 2 Cl s 7 0.232566 1 K s
64 -0.138765 2 Cl s 22 0.137806 1 K px
Vector 37 Occ=0.000000D+00 E=-1.795054D-02
MO Center= -1.4D+00, 6.0D-12, -3.9D-12, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.570639 1 K py 33 -1.052043 1 K pz
17 -0.812949 1 K py 29 -0.782701 1 K py
66 -0.741057 2 Cl py 18 0.544553 1 K pz
30 0.524357 1 K pz 67 0.496100 2 Cl pz
75 0.271509 2 Cl py 47 0.250479 1 K dxy
Vector 38 Occ=0.000000D+00 E=-1.708969D-02
MO Center= -1.3D+00, 1.1D-11, 1.6D-11, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.549854 1 K pz 32 1.037851 1 K py
67 -0.792105 2 Cl pz 18 -0.781448 1 K pz
30 -0.757001 1 K pz 66 -0.530725 2 Cl py
17 -0.523264 1 K py 29 -0.506823 1 K py
76 0.298322 2 Cl pz 48 0.260749 1 K dxz
Vector 39 Occ=0.000000D+00 E= 1.152644D-02
MO Center= 1.1D+00, -7.6D-12, -9.2D-12, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.392213 2 Cl s 65 -2.372598 2 Cl px
57 -2.340773 2 Cl s 8 -1.730130 1 K s
28 -1.708387 1 K px 7 -0.771631 1 K s
31 -0.577065 1 K px 46 -0.532674 1 K dxx
15 0.520568 1 K s 56 0.493763 2 Cl s
Vector 40 Occ=0.000000D+00 E= 1.081573D-01
MO Center= -1.7D+00, -2.0D-12, -2.6D-12, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.847303 1 K s 8 -5.378996 1 K s
49 -2.328042 1 K dyy 51 -2.327806 1 K dzz
46 -2.184704 1 K dxx 5 -1.187689 1 K s
6 0.956931 1 K s 43 -0.930185 1 K dyy
45 -0.930135 1 K dzz 15 0.858053 1 K s
Vector 41 Occ=0.000000D+00 E= 2.425397D-01
MO Center= 1.4D-01, -3.2D-13, 3.2D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.874065 2 Cl dxy 47 -0.689981 1 K dxy
41 0.646246 1 K dxy 85 -0.584627 2 Cl dxz
48 0.461507 1 K dxz 35 0.433995 1 K dxy
42 -0.432255 1 K dxz 36 -0.290286 1 K dxz
66 0.218219 2 Cl py 78 0.213697 2 Cl dxy
Vector 42 Occ=0.000000D+00 E= 2.445173D-01
MO Center= 6.8D-02, -9.7D-13, -1.5D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.854076 2 Cl dxz 48 -0.714098 1 K dxz
42 0.660184 1 K dxz 84 0.571270 2 Cl dxy
47 -0.477634 1 K dxy 36 0.443215 1 K dxz
41 0.441572 1 K dxy 35 0.296450 1 K dxy
67 0.223458 2 Cl pz 79 0.206273 2 Cl dxz
Vector 43 Occ=0.000000D+00 E= 2.708024D-01
MO Center= 2.5D-01, -2.0D-12, -3.1D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.104301 1 K s 49 -0.627894 1 K dyy
74 0.546141 2 Cl px 40 -0.542125 1 K dxx
57 0.524793 2 Cl s 8 -0.509376 1 K s
65 -0.499110 2 Cl px 86 -0.478185 2 Cl dyy
51 -0.473533 1 K dzz 87 0.437016 2 Cl dyz
Vector 44 Occ=0.000000D+00 E= 2.736393D-01
MO Center= -4.0D-01, 2.3D-13, 3.7D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.502341 1 K dyy 51 -0.502194 1 K dzz
50 0.415330 1 K dyz 86 0.416070 2 Cl dyy
88 -0.415973 2 Cl dzz 43 -0.405098 1 K dyy
45 0.405097 1 K dzz 87 0.343930 2 Cl dyz
44 -0.334979 1 K dyz 37 -0.273328 1 K dyy
Vector 45 Occ=0.000000D+00 E= 2.759373D-01
MO Center= -6.8D-01, 3.5D-13, 9.1D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.016294 1 K dyz 44 -0.811919 1 K dyz
87 0.583288 2 Cl dyz 38 -0.548943 1 K dyz
7 -0.528043 1 K s 51 0.470488 1 K dzz
88 0.290288 2 Cl dzz 40 0.252889 1 K dxx
74 -0.249235 2 Cl px 8 0.235554 1 K s
Vector 46 Occ=0.000000D+00 E= 2.958408D-01
MO Center= 5.5D-01, 5.7D-13, 9.4D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.568362 2 Cl dyy 88 -0.568356 2 Cl dzz
87 0.469852 2 Cl dyz 49 -0.395042 1 K dyy
51 0.395057 1 K dzz 50 -0.326539 1 K dyz
43 0.292153 1 K dyy 45 -0.292151 1 K dzz
44 0.241486 1 K dyz 37 0.201488 1 K dyy
Vector 47 Occ=0.000000D+00 E= 2.993895D-01
MO Center= 8.4D-01, 6.9D-13, 7.6D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.204809 2 Cl dyz 50 -0.678809 1 K dyz
44 0.495517 1 K dyz 38 0.343063 1 K dyz
81 0.303453 2 Cl dyz 88 0.274068 2 Cl dzz
49 0.229580 1 K dyy 86 -0.223895 2 Cl dyy
7 -0.184941 1 K s 43 -0.105136 1 K dyy
Vector 48 Occ=0.000000D+00 E= 3.181100D-01
MO Center= 1.7D+00, -6.1D-11, 4.0D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.915575 2 Cl py 76 -1.286980 2 Cl pz
66 -1.263181 2 Cl py 72 -0.856163 2 Cl py
67 0.848626 2 Cl pz 73 0.575290 2 Cl pz
84 0.234769 2 Cl dxy 32 0.216563 1 K py
59 0.177395 2 Cl py 85 -0.157740 2 Cl dxz
Vector 49 Occ=0.000000D+00 E= 3.202062D-01
MO Center= 1.7D+00, -5.1D-09, -7.7D-09, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.356479 2 Cl px 65 -1.490672 2 Cl px
71 -0.983123 2 Cl px 7 -0.780231 1 K s
28 0.534486 1 K px 25 -0.491456 1 K px
31 -0.418430 1 K px 57 0.396650 2 Cl s
46 0.381211 1 K dxx 22 0.377528 1 K px
Vector 50 Occ=0.000000D+00 E= 3.203003D-01
MO Center= 1.7D+00, 5.1D-09, 7.7D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.909651 2 Cl pz 75 1.283068 2 Cl py
67 -1.252612 2 Cl pz 73 -0.875037 2 Cl pz
66 -0.841656 2 Cl py 72 -0.587849 2 Cl py
85 0.228574 2 Cl dxz 33 0.215542 1 K pz
60 0.183476 2 Cl pz 84 0.153567 2 Cl dxy
Vector 51 Occ=0.000000D+00 E= 3.507884D-01
MO Center= -6.7D-02, -5.9D-13, 5.3D-13, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.043211 1 K dxy 84 0.881696 2 Cl dxy
48 -0.697724 1 K dxz 41 -0.616358 1 K dxy
85 -0.589700 2 Cl dxz 35 -0.434718 1 K dxy
42 0.412234 1 K dxz 36 0.290749 1 K dxz
75 -0.271497 2 Cl py 78 0.235552 2 Cl dxy
Vector 52 Occ=0.000000D+00 E= 3.520256D-01
MO Center= 6.5D-03, -3.8D-12, -5.7D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.024780 1 K dxz 85 0.905245 2 Cl dxz
47 0.685400 1 K dxy 42 -0.602901 1 K dxz
84 0.605450 2 Cl dxy 36 -0.425842 1 K dxz
41 -0.403236 1 K dxy 35 -0.284815 1 K dxy
76 -0.253367 2 Cl pz 79 0.239441 2 Cl dxz
Vector 53 Occ=0.000000D+00 E= 3.624499D-01
MO Center= 1.2D+00, -7.3D-12, -5.9D-12, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.455330 2 Cl s 56 -4.013655 2 Cl s
64 -2.939819 2 Cl s 83 -2.545310 2 Cl dxx
86 -2.272544 2 Cl dyy 88 -2.277500 2 Cl dzz
8 0.851818 1 K s 65 0.726385 2 Cl px
31 0.658680 1 K px 74 -0.462618 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.514055D-01
MO Center= -6.3D-01, 1.0D-12, 1.2D-12, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.209235 1 K s 28 1.889982 1 K px
64 -1.457853 2 Cl s 57 -1.224615 2 Cl s
46 1.042655 1 K dxx 65 0.840137 2 Cl px
49 -0.821587 1 K dyy 51 -0.822376 1 K dzz
88 0.637249 2 Cl dzz 25 -0.626351 1 K px
Vector 55 Occ=0.000000D+00 E= 5.155039D-01
MO Center= -1.6D+00, 1.9D-13, 2.8D-13, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.516507 1 K pz 24 -1.098042 1 K pz
26 1.013993 1 K py 30 -0.865570 1 K pz
23 -0.734192 1 K py 29 -0.578753 1 K py
33 0.525410 1 K pz 32 0.351307 1 K py
14 0.181178 1 K pz 18 -0.160903 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.161135D-01
MO Center= -1.6D+00, 2.5D-14, -4.0D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.516566 1 K py 23 -1.097898 1 K py
27 -1.014033 1 K pz 29 -0.865454 1 K py
24 0.734096 1 K pz 30 0.578675 1 K pz
32 0.524908 1 K py 33 -0.350975 1 K pz
13 0.181183 1 K py 17 -0.160748 1 K py
Vector 57 Occ=0.000000D+00 E= 5.780669D-01
MO Center= -7.9D-01, 5.9D-13, 6.7D-13, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.665136 2 Cl s 25 1.650189 1 K px
22 -1.190151 1 K px 74 1.135442 2 Cl px
65 -0.824791 2 Cl px 28 -0.777431 1 K px
56 0.777612 2 Cl s 7 -0.589759 1 K s
88 0.494257 2 Cl dzz 86 0.490706 2 Cl dyy
Vector 58 Occ=0.000000D+00 E= 8.994369D-01
MO Center= -1.6D+00, 1.1D-13, 1.7D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.046573 1 K s 7 -2.653776 1 K s
5 -2.095231 1 K s 40 -1.654532 1 K dxx
43 -1.624351 1 K dyy 45 -1.624443 1 K dzz
46 1.183901 1 K dxx 8 1.011815 1 K s
49 0.954663 1 K dyy 51 0.954337 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.505181D+00
MO Center= 1.6D+00, -4.4D-13, -4.5D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.109822 2 Cl s 83 -4.209527 2 Cl dxx
86 -4.224089 2 Cl dyy 88 -4.224974 2 Cl dzz
64 -1.614092 2 Cl s 55 -1.500497 2 Cl s
80 -0.762129 2 Cl dyy 82 -0.759871 2 Cl dzz
77 -0.719995 2 Cl dxx 56 -0.644137 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.765719D+00
MO Center= -1.6D+00, 1.5D-14, 2.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.307274 1 K dyz 38 2.152388 1 K dyz
50 0.707349 1 K dyz 81 -0.044765 2 Cl dyz
Vector 61 Occ=0.000000D+00 E= 1.765721D+00
MO Center= -1.6D+00, 1.5D-14, 2.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.153493 1 K dyy 45 1.153778 1 K dzz
37 1.075889 1 K dyy 39 -1.076495 1 K dzz
49 0.353546 1 K dyy 51 -0.353805 1 K dzz
44 -0.047407 1 K dyz 38 0.044225 1 K dyz
Vector 62 Occ=0.000000D+00 E= 1.776588D+00
MO Center= -1.5D+00, 6.9D-14, 1.0D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.922633 1 K dxz 36 1.778904 1 K dxz
41 -1.285537 1 K dxy 35 1.189434 1 K dxy
48 0.629894 1 K dxz 47 0.421168 1 K dxy
79 0.171298 2 Cl dxz 78 0.114536 2 Cl dxy
67 -0.056078 2 Cl pz 73 0.049007 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.777022D+00
MO Center= -1.5D+00, 2.3D-14, 2.1D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.923192 1 K dxy 35 1.779059 1 K dxy
42 1.285911 1 K dxz 36 -1.189538 1 K dxz
47 0.630519 1 K dxy 48 -0.421586 1 K dxz
78 0.169016 2 Cl dxy 79 -0.113010 2 Cl dxz
66 -0.055975 2 Cl py 72 0.049566 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.832198D+00
MO Center= -1.3D+00, 3.3D-14, 5.3D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.644249 2 Cl s 40 -1.463023 1 K dxx
34 1.172607 1 K dxx 64 -0.747293 2 Cl s
7 0.696056 1 K s 37 -0.619047 1 K dyy
39 -0.617826 1 K dzz 83 -0.576571 2 Cl dxx
86 -0.578150 2 Cl dyy 88 -0.578800 2 Cl dzz
Vector 65 Occ=0.000000D+00 E= 2.066881D+00
MO Center= 1.7D+00, -3.2D-12, -4.3D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.760671 2 Cl pz 70 1.637728 2 Cl pz
72 -1.174962 2 Cl py 69 1.092924 2 Cl py
76 1.063365 2 Cl pz 75 0.709625 2 Cl py
60 -0.643922 2 Cl pz 67 -0.512837 2 Cl pz
59 -0.429719 2 Cl py 66 -0.342239 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.067526D+00
MO Center= 1.7D+00, -2.9D-12, -1.8D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.765839 2 Cl py 69 1.637050 2 Cl py
73 1.178423 2 Cl pz 70 -1.092470 2 Cl pz
75 1.067271 2 Cl py 76 -0.712236 2 Cl pz
59 -0.641892 2 Cl py 66 -0.514593 2 Cl py
60 0.428358 2 Cl pz 67 0.343408 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.111341D+00
MO Center= 1.5D+00, 9.8D-12, 1.0D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.119993 2 Cl px 68 -1.908983 2 Cl px
57 1.389755 2 Cl s 74 -1.381101 2 Cl px
65 0.893630 2 Cl px 58 0.739142 2 Cl px
64 -0.549327 2 Cl s 83 -0.520023 2 Cl dxx
7 0.394838 1 K s 40 -0.361520 1 K dxx
Vector 68 Occ=0.000000D+00 E= 2.146177D+00
MO Center= 1.7D+00, 2.4D-12, 3.0D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.882748 2 Cl dyy 82 -0.882748 2 Cl dzz
81 0.729609 2 Cl dyz 86 -0.561020 2 Cl dyy
88 0.561019 2 Cl dzz 87 -0.463694 2 Cl dyz
43 -0.031444 1 K dyy 45 0.031444 1 K dzz
44 -0.025989 1 K dyz
Vector 69 Occ=0.000000D+00 E= 2.148276D+00
MO Center= 1.7D+00, 2.2D-12, 2.0D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.764667 2 Cl dyz 87 -1.121599 2 Cl dyz
82 0.384726 2 Cl dzz 80 -0.344540 2 Cl dyy
88 -0.232391 2 Cl dzz 86 0.231121 2 Cl dyy
44 -0.062567 1 K dyz 38 0.047573 1 K dyz
50 0.042023 1 K dyz 71 0.031873 2 Cl px
Vector 70 Occ=0.000000D+00 E= 2.164454D+00
MO Center= 1.7D+00, -6.5D-12, -9.7D-12, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.578307 2 Cl dxz 78 1.055525 2 Cl dxy
85 -1.032813 2 Cl dxz 84 -0.690715 2 Cl dxy
42 0.269652 1 K dxz 48 -0.214074 1 K dxz
36 -0.198215 1 K dxz 41 0.180335 1 K dxy
47 -0.143167 1 K dxy 35 -0.132560 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.170849D+00
MO Center= 1.7D+00, -2.2D-12, 7.0D-13, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.578091 2 Cl dxy 79 -1.055380 2 Cl dxz
84 -1.034914 2 Cl dxy 85 0.692120 2 Cl dxz
41 0.266989 1 K dxy 47 -0.213333 1 K dxy
35 -0.195720 1 K dxy 42 -0.178554 1 K dxz
48 0.142670 1 K dxz 36 0.130892 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.235628D+00
MO Center= 1.7D+00, 1.8D-12, 1.6D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.087636 2 Cl dxx 83 -0.669107 2 Cl dxx
80 -0.547977 2 Cl dyy 82 -0.527022 2 Cl dzz
86 0.516569 2 Cl dyy 88 0.502758 2 Cl dzz
28 0.495874 1 K px 64 -0.478245 2 Cl s
74 0.477091 2 Cl px 46 0.466625 1 K dxx
Vector 73 Occ=0.000000D+00 E= 3.547514D+00
MO Center= -1.6D+00, -3.2D-14, -4.7D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100403 1 K pz 21 -1.823501 1 K pz
23 1.404664 1 K py 20 -1.219483 1 K py
27 -0.993533 1 K pz 26 -0.664434 1 K py
14 0.526246 1 K pz 13 0.351932 1 K py
30 0.301144 1 K pz 29 0.201393 1 K py
Vector 74 Occ=0.000000D+00 E= 3.547799D+00
MO Center= -1.6D+00, 2.4D-15, 2.4D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100485 1 K py 20 -1.823492 1 K py
24 -1.404719 1 K pz 21 1.219477 1 K pz
26 -0.993630 1 K py 27 0.664500 1 K pz
13 0.526228 1 K py 14 -0.351920 1 K pz
29 0.301150 1 K py 30 -0.201397 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.583898D+00
MO Center= -1.5D+00, 2.2D-14, 3.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.566271 1 K px 19 -2.199757 1 K px
25 -1.249242 1 K px 12 0.631139 1 K px
57 0.522142 2 Cl s 28 0.430661 1 K px
7 0.323406 1 K s 74 -0.252755 2 Cl px
65 0.243993 2 Cl px 56 -0.224201 2 Cl s
Vector 76 Occ=0.000000D+00 E= 4.253288D+00
MO Center= 1.6D+00, 7.9D-14, 7.9D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.403667 2 Cl s 56 7.351019 2 Cl s
6 -5.661146 1 K s 86 -3.668661 2 Cl dyy
88 -3.668946 2 Cl dzz 83 -3.646443 2 Cl dxx
5 3.590905 1 K s 55 -3.588178 2 Cl s
77 -3.126784 2 Cl dxx 80 -3.111899 2 Cl dyy
Vector 77 Occ=0.000000D+00 E= 4.357373D+00
MO Center= -1.5D+00, 2.6D-14, 4.3D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.926658 1 K s 5 -23.037486 1 K s
40 -9.576186 1 K dxx 43 -9.537401 1 K dyy
45 -9.537363 1 K dzz 4 1.775907 1 K s
57 1.374220 2 Cl s 56 1.207261 2 Cl s
34 0.864195 1 K dxx 37 0.844574 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.406756D+01
MO Center= 1.7D+00, -1.7D-14, -1.7D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.070779 2 Cl s 57 3.671817 2 Cl s
54 -3.138938 2 Cl s 77 -2.533867 2 Cl dxx
80 -2.532632 2 Cl dyy 82 -2.533069 2 Cl dzz
83 -1.682410 2 Cl dxx 86 -1.685857 2 Cl dyy
88 -1.685778 2 Cl dzz 55 1.432359 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646236D+01
MO Center= -1.6D+00, 2.6D-16, 3.3D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.336986 1 K s 5 -18.651547 1 K s
4 5.951236 1 K s 40 -5.570635 1 K dxx
43 -5.564689 1 K dyy 45 -5.564688 1 K dzz
3 -3.127973 1 K s 34 1.790493 1 K dxx
37 1.788110 1 K dyy 39 1.788109 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.004984D+01
MO Center= -1.6D+00, 1.9D-15, 2.4D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.399467 1 K s 5 -48.799298 1 K s
40 -46.700878 1 K dxx 43 -46.766688 1 K dyy
45 -46.766692 1 K dzz 34 -26.267064 1 K dxx
37 -26.240592 1 K dyy 39 -26.240589 1 K dzz
3 -5.391332 1 K s 7 4.991179 1 K s
Vector 81 Occ=0.000000D+00 E= 2.557183D+01
MO Center= 1.7D+00, -4.7D-14, -7.0D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.858069 2 Cl pz 60 2.829659 2 Cl pz
70 -2.005811 2 Cl pz 62 1.911353 2 Cl py
59 1.892354 2 Cl py 69 -1.341400 2 Cl py
73 1.038576 2 Cl pz 72 0.694555 2 Cl py
76 -0.500259 2 Cl pz 75 -0.334552 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.558510D+01
MO Center= 1.7D+00, -9.3D-15, 7.8D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.858006 2 Cl py 59 2.829450 2 Cl py
69 -2.005274 2 Cl py 63 -1.911311 2 Cl pz
60 -1.892214 2 Cl pz 70 1.341040 2 Cl pz
72 1.038324 2 Cl py 73 -0.694386 2 Cl pz
75 -0.500098 2 Cl py 76 0.334444 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569844D+01
MO Center= 1.7D+00, -9.9D-14, -9.2D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448578 2 Cl px 58 3.417698 2 Cl px
68 -2.440291 2 Cl px 71 1.301535 2 Cl px
6 -0.854655 1 K s 74 -0.703852 2 Cl px
57 0.486402 2 Cl s 65 0.373283 2 Cl px
43 0.212122 1 K dyy 45 0.212122 1 K dzz
Vector 84 Occ=0.000000D+00 E= 9.367029D+01
MO Center= -1.6D+00, 4.5D-17, 5.6D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929565 1 K pz 14 -0.640631 1 K pz
10 0.621705 1 K py 21 0.526889 1 K pz
13 -0.428462 1 K py 24 -0.384895 1 K pz
20 0.352390 1 K py 23 -0.257423 1 K py
27 0.159675 1 K pz 26 0.106793 1 K py
Vector 85 Occ=0.000000D+00 E= 9.367031D+01
MO Center= -1.6D+00, 7.6D-17, -4.4D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929565 1 K py 13 -0.640632 1 K py
11 -0.621705 1 K pz 20 0.526890 1 K py
14 0.428462 1 K pz 23 -0.384897 1 K py
21 -0.352391 1 K pz 24 0.257424 1 K pz
26 0.159676 1 K py 27 -0.106793 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.369061D+01
MO Center= -1.6D+00, 2.9D-17, 3.1D-17, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118387 1 K px 12 -0.771360 1 K px
19 0.637190 1 K px 22 -0.470439 1 K px
25 0.200182 1 K px 57 -0.087115 2 Cl s
28 -0.074606 1 K px 7 -0.054806 1 K s
6 -0.051154 1 K s 65 -0.039057 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208337D+02
MO Center= 1.7D+00, 6.0D-16, 5.8D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978260 2 Cl s 54 -1.762347 2 Cl s
52 -1.555114 2 Cl s 56 1.136712 2 Cl s
57 0.823852 2 Cl s 55 0.799276 2 Cl s
77 -0.600599 2 Cl dxx 80 -0.600286 2 Cl dyy
82 -0.600291 2 Cl dzz 83 -0.373956 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937604D+02
MO Center= -1.6D+00, 1.3D-17, 6.7D-18, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.233855 1 K s 40 -4.667164 1 K dxx
43 -4.677157 1 K dyy 45 -4.677157 1 K dzz
34 -3.818576 1 K dxx 37 -3.814702 1 K dyy
39 -3.814702 1 K dzz 4 -1.918225 1 K s
2 -1.846831 1 K s 5 -1.728656 1 K s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 19 20
overlap 1.000 0.778 1.000 1.000 0.779 0.996 1.000 1.000 1.000 0.998
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 30 29
overlap 1.000 0.999 0.997 1.000 0.994 1.000 0.993 0.999 0.997 0.997
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 34 33 36 38 37 39 40
overlap 1.000 0.999 0.979 0.999 1.000 1.000 0.981 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 47 44 41 43 46 45 50 48 49
overlap 0.977 0.710 0.762 0.999 0.996 0.762 0.719 0.997 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 55 56 57 58 59 60
overlap 0.978 0.999 0.999 0.996 1.000 1.000 0.999 1.000 0.999 0.826
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 69 68 70
overlap 0.826 1.000 1.000 1.000 1.000 1.000 0.977 0.966 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 0.989 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88
beta 81 82 83 84 85 86 87 88
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
center of mass
--------------
x = -0.02550527 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 713.618781194220 0.000000000000
0.000000000000 0.000000000000 713.618781194220
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -17.000000 36.000000
1 1 0 0 -2.581240 -2.363373 0.870770 -1.088636
1 0 1 0 -0.000000 0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -5.716222 -182.127335 -171.046262 347.457375
2 1 1 0 0.000000 -0.000000 0.000000 -0.000000
2 1 0 1 0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -15.786857 -8.476498 -7.310359 0.000000
2 0 1 1 0.774991 -0.005477 0.780468 0.000000
2 0 0 2 -15.146321 -8.481024 -6.665298 0.000000
Line search:
step= 1.00 grad=-5.8D-05 hess= 1.9D-05 energy= -1059.936911 mode=downhill
new step= 1.51 predicted energy= -1059.936916
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 K 19.0000 -1.58078344 0.00000000 0.00000000
2 Cl 17.0000 1.73171899 0.00000000 0.00000000
Atomic Mass
-----------
K 38.963710
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 51.5997362287
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.1256387664 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
Time after variat. SCF: 57.0
Time prior to 1st pass: 57.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253836
Stack Space remaining (MW): 62.26 62258348
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1059.9369153888 -1.11D+03 3.31D-05 1.67D-06 57.9
3.38D-05 1.63D-06
d= 0,ls=0.0,diis 2 -1059.9369165889 -1.20D-06 5.97D-06 2.96D-07 58.6
5.19D-06 2.46D-07
d= 0,ls=0.0,diis 3 -1059.9369167134 -1.25D-07 1.79D-06 3.44D-08 59.4
1.67D-06 2.93D-08
Total DFT energy = -1059.936916713441
One electron energy = -1555.397130176633
Coulomb energy = 505.377219153026
Exchange-Corr. energy = -61.516741918570
Nuclear repulsion energy = 51.599736228736
Numeric. integr. density = 34.999999962220
Total iterative time = 2.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300054D+02
MO Center= -1.6D+00, 3.7D-18, -5.7D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121115 1 K s 5 0.054343 1 K s
3 0.035871 1 K s 40 0.030322 1 K dxx
43 0.030343 1 K dyy 45 0.030343 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017702D+02
MO Center= 1.7D+00, -2.2D-18, 1.7D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653940 2 Cl s 52 0.411620 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342292D+01
MO Center= -1.6D+00, -1.7D-15, -2.5D-15, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560616 1 K s 3 0.528596 1 K s
2 -0.336805 1 K s 6 -0.223466 1 K s
5 0.172476 1 K s 1 -0.119986 1 K s
40 0.054735 1 K dxx 43 0.054812 1 K dyy
45 0.054812 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076852D+01
MO Center= -1.6D+00, -4.0D-16, -6.2D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761519 1 K pz 13 0.509290 1 K py
11 0.081882 1 K pz 21 0.064942 1 K pz
10 0.054761 1 K py 20 0.043432 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076849D+01
MO Center= -1.6D+00, -1.1D-15, 5.1D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761520 1 K py 14 -0.509291 1 K pz
10 0.081882 1 K py 20 0.064940 1 K py
11 -0.054761 1 K pz 21 -0.043431 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076834D+01
MO Center= -1.6D+00, 2.7D-15, 1.9D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916132 1 K px 9 0.098507 1 K px
19 0.078128 1 K px
Vector 7 Occ=1.000000D+00 E=-9.680292D+00
MO Center= 1.7D+00, -3.2D-14, -2.4D-14, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.612125 2 Cl s 54 0.501409 2 Cl s
53 -0.327394 2 Cl s 52 -0.121807 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.455736D+00
MO Center= 1.7D+00, 4.2D-14, 6.6D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025331 2 Cl pz 59 0.685712 2 Cl py
63 0.277248 2 Cl pz 62 0.185416 2 Cl py
70 0.044083 2 Cl pz 69 0.029481 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.432876D+00
MO Center= 1.7D+00, -6.8D-14, -1.4D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234112 2 Cl px 61 0.333563 2 Cl px
68 0.051755 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.431977D+00
MO Center= 1.7D+00, -2.6D-14, 1.4D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025887 2 Cl py 60 -0.686084 2 Cl pz
62 0.277274 2 Cl py 63 -0.185433 2 Cl pz
69 0.042947 2 Cl py 70 -0.028722 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.595266D+00
MO Center= -1.6D+00, -1.2D-13, -1.9D-13, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890314 1 K s 5 0.510770 1 K s
4 -0.430518 1 K s 3 -0.276600 1 K s
2 0.123015 1 K s 40 -0.066317 1 K dxx
43 -0.065712 1 K dyy 45 -0.065662 1 K dzz
1 0.041531 1 K s 34 -0.026959 1 K dxx
Vector 12 Occ=1.000000D+00 E=-1.014456D+00
MO Center= 1.7D+00, 9.1D-13, 8.2D-13, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.746365 2 Cl s 55 -0.416694 2 Cl s
57 0.329643 2 Cl s 54 -0.227855 2 Cl s
53 0.111616 2 Cl s 88 0.073073 2 Cl dzz
86 0.057812 2 Cl dyy 83 0.051954 2 Cl dxx
22 0.044882 1 K px 52 0.038928 2 Cl s
Vector 13 Occ=1.000000D+00 E=-9.618735D-01
MO Center= -1.6D+00, -4.0D-14, -6.3D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.452201 1 K pz 23 0.302421 1 K py
27 0.291887 1 K pz 14 -0.264856 1 K pz
21 0.218058 1 K pz 26 0.195207 1 K py
13 -0.177129 1 K py 20 0.145832 1 K py
11 -0.026364 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.616106D-01
MO Center= -1.6D+00, -7.2D-14, -1.1D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452350 1 K py 24 -0.302520 1 K pz
26 0.291725 1 K py 13 -0.264894 1 K py
20 0.218091 1 K py 27 -0.195099 1 K pz
14 0.177155 1 K pz 21 -0.145854 1 K pz
10 -0.026368 1 K py
Vector 15 Occ=1.000000D+00 E=-9.604353D-01
MO Center= -1.5D+00, -5.2D-14, -8.2D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.542313 1 K px 25 0.348590 1 K px
12 -0.317394 1 K px 19 0.261366 1 K px
56 -0.082142 2 Cl s 55 0.043212 2 Cl s
9 -0.031594 1 K px 57 -0.026350 2 Cl s
28 0.025465 1 K px
Vector 16 Occ=1.000000D+00 E=-5.725945D-01
MO Center= 1.7D+00, -2.0D-12, -2.9D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.505013 2 Cl pz 72 0.337739 2 Cl py
60 -0.305096 2 Cl pz 76 0.270547 2 Cl pz
70 0.230847 2 Cl pz 59 -0.204039 2 Cl py
75 0.180933 2 Cl py 69 0.154384 2 Cl py
63 -0.075429 2 Cl pz 62 -0.050445 2 Cl py
Vector 17 Occ=1.000000D+00 E=-5.263352D-01
MO Center= 1.7D+00, 2.2D-12, 2.1D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.574988 2 Cl px 74 0.362786 2 Cl px
58 -0.354496 2 Cl px 68 0.269234 2 Cl px
57 -0.087980 2 Cl s 61 -0.087188 2 Cl px
65 -0.081607 2 Cl px 56 0.070664 2 Cl s
7 -0.047399 1 K s 28 -0.046004 1 K px
Vector 18 Occ=1.000000D+00 E=-5.173986D-01
MO Center= 1.7D+00, -1.1D-12, 1.6D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.486348 2 Cl py 73 -0.325256 2 Cl pz
59 -0.298436 2 Cl py 75 0.294542 2 Cl py
69 0.227329 2 Cl py 60 0.199586 2 Cl pz
76 -0.196983 2 Cl pz 70 -0.152031 2 Cl pz
62 -0.073377 2 Cl py 63 0.049073 2 Cl pz
Vector 19 Occ=0.000000D+00 E=-2.093644D-01
MO Center= -1.7D+00, -8.1D-12, -1.2D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.633137 1 K s 6 -0.455410 1 K s
51 0.162802 1 K dzz 49 0.160215 1 K dyy
4 0.123554 1 K s 46 0.121188 1 K dxx
8 0.114503 1 K s 57 -0.107602 2 Cl s
5 -0.101631 1 K s 56 -0.085955 2 Cl s
Vector 20 Occ=0.000000D+00 E=-1.343286D-01
MO Center= -1.4D+00, -2.6D-11, -3.9D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.650149 1 K pz 29 0.436853 1 K py
33 0.210869 1 K pz 24 -0.154785 1 K pz
32 0.141716 1 K py 23 -0.104003 1 K py
73 -0.072412 2 Cl pz 48 0.063469 1 K dxz
14 0.061441 1 K pz 67 0.057691 2 Cl pz
Vector 21 Occ=0.000000D+00 E=-1.326370D-01
MO Center= -1.5D+00, -5.4D-12, -5.0D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.652675 1 K py 30 -0.438576 1 K pz
32 0.222411 1 K py 23 -0.155465 1 K py
33 -0.149427 1 K pz 24 0.104469 1 K pz
72 -0.068049 2 Cl py 13 0.061611 1 K py
20 -0.052670 1 K py 73 0.045743 2 Cl pz
Vector 22 Occ=0.000000D+00 E=-1.315878D-01
MO Center= -1.4D+00, 2.8D-11, 3.9D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.645070 1 K px 31 0.387114 1 K px
57 -0.272436 2 Cl s 46 -0.224792 1 K dxx
8 0.170832 1 K s 64 0.153861 2 Cl s
22 -0.152311 1 K px 56 -0.152649 2 Cl s
55 0.078522 2 Cl s 12 0.063803 1 K px
Vector 23 Occ=0.000000D+00 E=-1.043692D-01
MO Center= -1.5D+00, -1.3D-12, -1.9D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.970267 1 K dxz 47 0.649188 1 K dxy
36 0.355067 1 K dxz 42 0.346128 1 K dxz
67 0.296868 2 Cl pz 35 0.237570 1 K dxy
41 0.231591 1 K dxy 66 0.198686 2 Cl py
33 -0.128290 1 K pz 76 -0.117835 2 Cl pz
Vector 24 Occ=0.000000D+00 E=-1.022769D-01
MO Center= -1.4D+00, 6.6D-13, 1.3D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.979492 1 K dxy 48 -0.655398 1 K dxz
35 0.360788 1 K dxy 41 0.352617 1 K dxy
66 0.287306 2 Cl py 36 -0.241408 1 K dxz
42 -0.235940 1 K dxz 67 -0.192178 2 Cl pz
75 -0.132580 2 Cl py 32 -0.108090 1 K py
Vector 25 Occ=0.000000D+00 E=-9.737207D-02
MO Center= -1.5D+00, 4.3D-13, 7.5D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.151276 1 K dyz 38 0.424300 1 K dyz
44 0.416246 1 K dyz 51 0.271354 1 K dzz
64 -0.220597 2 Cl s 57 0.189456 2 Cl s
49 -0.184350 1 K dyy 7 0.160410 1 K s
46 -0.123540 1 K dxx 39 0.105823 1 K dzz
Vector 26 Occ=0.000000D+00 E=-9.734710D-02
MO Center= -1.6D+00, 2.2D-12, 3.2D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.588385 1 K dyy 51 -0.589773 1 K dzz
50 0.467356 1 K dyz 37 0.216767 1 K dyy
39 -0.217461 1 K dzz 43 0.212710 1 K dyy
45 -0.213261 1 K dzz 38 0.172250 1 K dyz
44 0.168973 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.663432D-02
MO Center= -3.9D-01, 7.9D-12, 1.1D-11, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.023675 2 Cl s 57 -0.870815 2 Cl s
7 -0.715759 1 K s 46 0.579563 1 K dxx
28 -0.331694 1 K px 49 -0.255559 1 K dyy
50 0.249793 1 K dyz 40 0.236726 1 K dxx
34 0.212328 1 K dxx 15 0.164406 1 K s
Vector 28 Occ=0.000000D+00 E=-7.784679D-02
MO Center= -1.9D+00, -1.8D-11, -2.6D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.502505 1 K s 8 -1.262859 1 K s
15 -0.572491 1 K s 46 0.279601 1 K dxx
28 0.257595 1 K px 6 -0.240689 1 K s
74 0.114277 2 Cl px 57 -0.105203 2 Cl s
40 0.104121 1 K dxx 71 0.096103 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.817474D-02
MO Center= -1.2D+00, 2.7D-11, 4.0D-11, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -0.647375 1 K pz 18 0.607712 1 K pz
29 -0.430703 1 K py 17 0.404299 1 K py
33 0.373477 1 K pz 32 0.248354 1 K py
67 0.200254 2 Cl pz 66 0.133537 2 Cl py
24 0.085407 1 K pz 48 -0.066267 1 K dxz
Vector 30 Occ=0.000000D+00 E=-5.740554D-02
MO Center= -1.3D+00, 2.9D-12, -8.4D-13, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.630243 1 K py 17 0.624732 1 K py
30 0.419285 1 K pz 18 -0.415634 1 K pz
32 0.363816 1 K py 33 -0.242163 1 K pz
66 0.158942 2 Cl py 67 -0.105428 2 Cl pz
23 0.084378 1 K py 24 -0.056134 1 K pz
Vector 31 Occ=0.000000D+00 E=-5.527716D-02
MO Center= -1.4D+00, -5.5D-13, 2.0D-12, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.825978 1 K px 28 -0.641444 1 K px
7 0.371740 1 K s 8 -0.352717 1 K s
65 0.230253 2 Cl px 31 0.225723 1 K px
57 0.223497 2 Cl s 74 -0.182802 2 Cl px
46 -0.180327 1 K dxx 71 -0.110759 2 Cl px
Vector 32 Occ=0.000000D+00 E=-3.751351D-02
MO Center= -1.1D-01, -5.1D-11, -7.0D-11, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.355699 1 K s 7 -2.899522 1 K s
15 -1.630619 1 K s 28 -0.762654 1 K px
64 0.659610 2 Cl s 57 -0.422934 2 Cl s
31 0.405009 1 K px 65 -0.344484 2 Cl px
16 -0.215764 1 K px 6 0.179791 1 K s
Vector 33 Occ=0.000000D+00 E=-3.098026D-02
MO Center= 1.0D+00, 3.5D-11, 5.2D-11, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.106459 2 Cl pz 66 0.743245 2 Cl py
18 -0.472396 1 K pz 30 -0.473826 1 K pz
48 -0.403726 1 K dxz 76 -0.359137 2 Cl pz
17 -0.317312 1 K py 29 -0.318309 1 K py
33 0.276371 1 K pz 47 -0.271151 1 K dxy
Vector 34 Occ=0.000000D+00 E=-2.811858D-02
MO Center= 1.1D+00, -7.7D-12, -3.4D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.609194 1 K s 7 -1.441734 1 K s
64 -1.274755 2 Cl s 65 -1.058011 2 Cl px
57 0.850828 2 Cl s 31 0.519731 1 K px
74 0.453601 2 Cl px 46 0.340989 1 K dxx
16 0.308827 1 K px 15 -0.151860 1 K s
Vector 35 Occ=0.000000D+00 E=-2.684212D-02
MO Center= 9.3D-01, 3.0D-12, -1.7D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.055329 2 Cl py 67 -0.708664 2 Cl pz
29 -0.607390 1 K py 17 -0.566000 1 K py
32 0.508903 1 K py 30 0.407962 1 K pz
18 0.380225 1 K pz 75 -0.374338 2 Cl py
47 -0.357321 1 K dxy 33 -0.341905 1 K pz
Vector 36 Occ=0.000000D+00 E=-1.966121D-02
MO Center= -3.5D+00, 7.4D-11, 1.2D-10, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.069083 1 K px 28 -1.569476 1 K px
16 -1.040488 1 K px 8 -0.769151 1 K s
65 -0.488259 2 Cl px 15 0.456418 1 K s
7 0.270791 1 K s 57 0.200104 2 Cl s
22 0.136469 1 K px 64 -0.091538 2 Cl s
Vector 37 Occ=0.000000D+00 E=-1.896124D-02
MO Center= -1.7D+00, -6.9D-11, -1.0D-10, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.631290 1 K pz 32 1.084783 1 K py
18 -0.889013 1 K pz 30 -0.863854 1 K pz
17 -0.591381 1 K py 29 -0.574817 1 K py
67 -0.559973 2 Cl pz 66 -0.371036 2 Cl py
48 0.205813 1 K dxz 76 0.186658 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.798943D-02
MO Center= -1.4D+00, 6.0D-12, -3.8D-12, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.578197 1 K py 33 -1.048640 1 K pz
17 -0.819987 1 K py 29 -0.791806 1 K py
66 -0.727174 2 Cl py 18 0.544656 1 K pz
30 0.525779 1 K pz 67 0.484428 2 Cl pz
75 0.261821 2 Cl py 47 0.247354 1 K dxy
Vector 39 Occ=0.000000D+00 E= 9.352494D-03
MO Center= 1.2D+00, 1.5D-12, 4.1D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.270353 2 Cl s 65 -2.340189 2 Cl px
57 -2.244349 2 Cl s 8 -1.798402 1 K s
28 -1.625973 1 K px 7 -0.624427 1 K s
31 -0.617992 1 K px 15 0.546986 1 K s
46 -0.532894 1 K dxx 88 0.462106 2 Cl dzz
Vector 40 Occ=0.000000D+00 E= 1.080612D-01
MO Center= -1.6D+00, -1.8D-12, -2.5D-12, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.822228 1 K s 8 -5.357489 1 K s
49 -2.324941 1 K dyy 51 -2.324587 1 K dzz
46 -2.178792 1 K dxx 5 -1.185988 1 K s
6 0.953664 1 K s 43 -0.929800 1 K dyy
45 -0.930304 1 K dzz 15 0.854296 1 K s
Vector 41 Occ=0.000000D+00 E= 2.160584D-01
MO Center= 6.9D-01, -3.1D-12, -4.7D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.026928 2 Cl dxz 84 0.686783 2 Cl dxy
42 0.523445 1 K dxz 48 -0.474406 1 K dxz
36 0.349876 1 K dxz 41 0.350070 1 K dxy
47 -0.317273 1 K dxy 79 0.259557 2 Cl dxz
35 0.233990 1 K dxy 76 -0.172785 2 Cl pz
Vector 42 Occ=0.000000D+00 E= 2.298388D-01
MO Center= 1.4D+00, 3.6D-12, 5.9D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.215080 2 Cl dyz 7 -0.553170 1 K s
88 0.414120 2 Cl dzz 65 0.384352 2 Cl px
8 0.357802 1 K s 81 0.313941 2 Cl dyz
83 -0.310581 2 Cl dxx 51 0.303990 1 K dzz
28 0.276040 1 K px 40 0.264200 1 K dxx
Vector 43 Occ=0.000000D+00 E= 2.372528D-01
MO Center= 1.6D+00, 3.7D-12, 5.5D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.682531 2 Cl dyy 88 -0.682530 2 Cl dzz
87 0.564115 2 Cl dyz 80 0.175177 2 Cl dyy
82 -0.175178 2 Cl dzz 81 0.144785 2 Cl dyz
49 0.124826 1 K dyy 51 -0.124827 1 K dzz
43 -0.118795 1 K dyy 45 0.118795 1 K dzz
Vector 44 Occ=0.000000D+00 E= 2.396809D-01
MO Center= 2.3D-01, -3.6D-12, -4.6D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.901811 2 Cl dxy 47 -0.660518 1 K dxy
41 0.626881 1 K dxy 85 -0.603119 2 Cl dxz
48 0.441738 1 K dxz 35 0.420175 1 K dxy
42 -0.419241 1 K dxz 36 -0.281001 1 K dxz
78 0.221531 2 Cl dxy 66 0.214566 2 Cl py
Vector 45 Occ=0.000000D+00 E= 2.668066D-01
MO Center= 3.8D-01, -1.6D-12, -2.6D-12, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.054109 1 K s 57 0.655264 2 Cl s
49 -0.593973 1 K dyy 87 0.566659 2 Cl dyz
86 -0.526160 2 Cl dyy 40 -0.519378 1 K dxx
74 0.492264 2 Cl px 8 -0.479165 1 K s
65 -0.466344 2 Cl px 51 -0.451080 1 K dzz
Vector 46 Occ=0.000000D+00 E= 2.837824D-01
MO Center= -1.4D+00, 6.4D-13, 9.8D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.626833 1 K dyy 51 -0.626587 1 K dzz
50 0.519320 1 K dyz 43 -0.484845 1 K dyy
45 0.484839 1 K dzz 44 -0.401762 1 K dyz
37 -0.330387 1 K dyy 39 0.330323 1 K dzz
38 -0.273746 1 K dyz 86 -0.161274 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 2.844377D-01
MO Center= -1.3D+00, 1.8D-12, 2.5D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.216351 1 K dyz 44 -0.938575 1 K dyz
38 -0.639937 1 K dyz 87 -0.397438 2 Cl dyz
51 0.365727 1 K dzz 7 -0.236670 1 K s
57 -0.235431 2 Cl s 45 -0.198384 1 K dzz
43 0.190562 1 K dyy 86 0.182055 2 Cl dyy
Vector 48 Occ=0.000000D+00 E= 2.933399D-01
MO Center= 1.7D+00, 1.2D-11, 1.7D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.931351 2 Cl pz 67 -1.308800 2 Cl pz
75 1.292482 2 Cl py 66 -0.875811 2 Cl py
73 -0.827689 2 Cl pz 72 -0.553926 2 Cl py
33 0.226561 1 K pz 85 0.209628 2 Cl dxz
60 0.174521 2 Cl pz 32 0.151622 1 K py
Vector 49 Occ=0.000000D+00 E= 3.146758D-01
MO Center= 1.8D+00, -4.1D-11, 2.4D-11, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.918307 2 Cl py 76 -1.283795 2 Cl pz
66 -1.271539 2 Cl py 67 0.851003 2 Cl pz
72 -0.848987 2 Cl py 73 0.568145 2 Cl pz
84 0.238829 2 Cl dxy 32 0.215536 1 K py
59 0.176286 2 Cl py 85 -0.159807 2 Cl dxz
Vector 50 Occ=0.000000D+00 E= 3.170708D-01
MO Center= 1.7D+00, 2.1D-11, -5.7D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.339862 2 Cl px 65 -1.503757 2 Cl px
71 -0.973088 2 Cl px 7 -0.809321 1 K s
57 0.571761 2 Cl s 28 0.493407 1 K px
25 -0.473809 1 K px 31 -0.404318 1 K px
22 0.362936 1 K px 46 0.352709 1 K dxx
Vector 51 Occ=0.000000D+00 E= 3.324426D-01
MO Center= -6.3D-01, 7.1D-12, 1.1D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.152353 1 K dxz 47 0.770671 1 K dxy
42 -0.723734 1 K dxz 85 0.695655 2 Cl dxz
36 -0.503846 1 K dxz 41 -0.484019 1 K dxy
84 0.465244 2 Cl dxy 35 -0.336962 1 K dxy
76 -0.273282 2 Cl pz 79 0.194229 2 Cl dxz
Vector 52 Occ=0.000000D+00 E= 3.465563D-01
MO Center= -1.6D-01, -3.0D-14, 2.4D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.059444 1 K dxy 84 0.850712 2 Cl dxy
48 -0.708537 1 K dxz 41 -0.635235 1 K dxy
85 -0.568938 2 Cl dxz 35 -0.447366 1 K dxy
42 0.424834 1 K dxz 36 0.299191 1 K dxz
75 -0.278905 2 Cl py 78 0.228608 2 Cl dxy
Vector 53 Occ=0.000000D+00 E= 3.547027D-01
MO Center= 1.2D+00, -2.6D-12, -2.1D-12, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.375088 2 Cl s 56 -4.001072 2 Cl s
64 -2.979313 2 Cl s 83 -2.516253 2 Cl dxx
88 -2.252315 2 Cl dzz 86 -2.231351 2 Cl dyy
8 0.856451 1 K s 65 0.778421 2 Cl px
31 0.657062 1 K px 74 -0.501215 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.466437D-01
MO Center= -6.8D-01, 1.8D-12, 2.4D-12, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.176016 1 K s 28 1.829037 1 K px
64 -1.378666 2 Cl s 57 -1.346864 2 Cl s
46 1.059882 1 K dxx 49 -0.840278 1 K dyy
51 -0.837581 1 K dzz 65 0.738176 2 Cl px
74 0.731255 2 Cl px 86 0.662587 2 Cl dyy
Vector 55 Occ=0.000000D+00 E= 5.153230D-01
MO Center= -1.6D+00, 1.6D-13, 2.4D-13, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.517078 1 K pz 24 -1.098552 1 K pz
26 1.014332 1 K py 30 -0.864330 1 K pz
23 -0.734501 1 K py 29 -0.577903 1 K py
33 0.525486 1 K pz 32 0.351352 1 K py
14 0.181306 1 K pz 18 -0.160833 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.160543D-01
MO Center= -1.6D+00, 6.2D-15, -5.5D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.516530 1 K py 23 -1.097794 1 K py
27 -1.013964 1 K pz 29 -0.865235 1 K py
24 0.733994 1 K pz 30 0.578499 1 K pz
32 0.525564 1 K py 33 -0.351389 1 K pz
13 0.181174 1 K py 17 -0.160819 1 K py
Vector 57 Occ=0.000000D+00 E= 5.712772D-01
MO Center= -8.9D-01, 1.2D-12, 1.7D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.680295 1 K px 57 -1.414483 2 Cl s
22 -1.211567 1 K px 74 1.081118 2 Cl px
28 -0.865137 1 K px 65 -0.839045 2 Cl px
56 0.686561 2 Cl s 7 -0.645100 1 K s
64 0.442653 2 Cl s 71 -0.422855 2 Cl px
Vector 58 Occ=0.000000D+00 E= 8.993465D-01
MO Center= -1.6D+00, 2.0D-13, 2.9D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.047889 1 K s 7 -2.657895 1 K s
5 -2.095222 1 K s 40 -1.654353 1 K dxx
43 -1.625011 1 K dyy 45 -1.625114 1 K dzz
46 1.178046 1 K dxx 8 1.010679 1 K s
49 0.955488 1 K dyy 51 0.955348 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.488872D+00
MO Center= 1.6D+00, -2.6D-13, -1.4D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.159953 2 Cl s 86 -4.233537 2 Cl dyy
88 -4.246052 2 Cl dzz 83 -4.209052 2 Cl dxx
64 -1.617398 2 Cl s 55 -1.494413 2 Cl s
80 -0.757524 2 Cl dyy 77 -0.733018 2 Cl dxx
82 -0.733109 2 Cl dzz 56 -0.689023 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.765515D+00
MO Center= -1.6D+00, 2.9D-14, 4.3D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.992891 1 K dyz 38 1.859074 1 K dyz
50 0.610990 1 K dyz 43 -0.582605 1 K dyy
45 0.580907 1 K dzz 37 0.543938 1 K dyy
39 -0.541448 1 K dzz 49 0.179061 1 K dyy
51 -0.177652 1 K dzz 81 -0.041464 2 Cl dyz
Vector 61 Occ=0.000000D+00 E= 1.765516D+00
MO Center= -1.6D+00, 2.8D-14, 4.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.163498 1 K dyz 38 1.085371 1 K dyz
43 0.995333 1 K dyy 45 -0.997562 1 K dzz
37 -0.927901 1 K dyy 39 0.931176 1 K dzz
50 0.356712 1 K dyz 51 0.306421 1 K dzz
49 -0.304570 1 K dyy
Vector 62 Occ=0.000000D+00 E= 1.775568D+00
MO Center= -1.5D+00, 9.1D-14, 1.4D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.918889 1 K dxz 36 1.776472 1 K dxz
41 -1.283342 1 K dxy 35 1.188094 1 K dxy
48 0.626165 1 K dxz 47 0.418775 1 K dxy
79 0.187296 2 Cl dxz 78 0.125262 2 Cl dxy
73 0.056266 2 Cl pz 67 -0.052616 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.776544D+00
MO Center= -1.5D+00, 3.2D-14, 3.9D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.922620 1 K dxy 35 1.778875 1 K dxy
42 1.285837 1 K dxz 36 -1.189701 1 K dxz
47 0.629209 1 K dxy 48 -0.420812 1 K dxz
78 0.169621 2 Cl dxy 79 -0.113442 2 Cl dxz
66 -0.055938 2 Cl py 72 0.047970 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.829307D+00
MO Center= -1.3D+00, 8.1D-13, 1.2D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.467344 2 Cl s 40 1.455935 1 K dxx
34 -1.170726 1 K dxx 64 0.699424 2 Cl s
7 -0.677861 1 K s 37 0.619005 1 K dyy
39 0.615955 1 K dzz 43 -0.558268 1 K dyy
45 -0.554886 1 K dzz 46 -0.540629 1 K dxx
Vector 65 Occ=0.000000D+00 E= 2.015140D+00
MO Center= 1.7D+00, -3.8D-12, -5.4D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.771081 2 Cl pz 70 1.635329 2 Cl pz
72 -1.184490 2 Cl py 69 1.093701 2 Cl py
76 1.080803 2 Cl pz 75 0.722831 2 Cl py
60 -0.640939 2 Cl pz 67 -0.521978 2 Cl pz
59 -0.428657 2 Cl py 66 -0.349092 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.058940D+00
MO Center= 1.7D+00, -3.1D-12, -2.7D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.766004 2 Cl py 69 1.636102 2 Cl py
73 1.181098 2 Cl pz 70 -1.094218 2 Cl pz
75 1.069121 2 Cl py 76 -0.715028 2 Cl pz
59 -0.641507 2 Cl py 66 -0.515149 2 Cl py
60 0.429037 2 Cl pz 67 0.344535 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.102748D+00
MO Center= 1.5D+00, 6.3D-12, 6.5D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.065404 2 Cl px 68 -1.860178 2 Cl px
57 1.425700 2 Cl s 74 -1.342768 2 Cl px
65 0.878336 2 Cl px 58 0.720341 2 Cl px
64 -0.553912 2 Cl s 83 -0.554687 2 Cl dxx
86 -0.395047 2 Cl dyy 7 0.384114 1 K s
Vector 68 Occ=0.000000D+00 E= 2.111085D+00
MO Center= 1.8D+00, -1.4D-12, -2.2D-12, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.701813 2 Cl dyz 87 -1.090044 2 Cl dyz
71 0.493050 2 Cl px 82 0.464209 2 Cl dzz
68 -0.438694 2 Cl px 74 -0.349977 2 Cl px
80 -0.239065 2 Cl dyy 88 -0.227059 2 Cl dzz
86 0.223402 2 Cl dyy 83 0.172992 2 Cl dxx
Vector 69 Occ=0.000000D+00 E= 2.113326D+00
MO Center= 1.7D+00, 3.3D-12, 4.5D-12, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.881774 2 Cl dyy 82 -0.881775 2 Cl dzz
81 0.728787 2 Cl dyz 86 -0.564690 2 Cl dyy
88 0.564689 2 Cl dzz 87 -0.466716 2 Cl dyz
43 -0.033043 1 K dyy 45 0.033044 1 K dzz
44 -0.027310 1 K dyz 37 0.025500 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.131593D+00
MO Center= 1.7D+00, 1.4D-13, 2.4D-13, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.574954 2 Cl dxz 78 1.053285 2 Cl dxy
85 -1.037913 2 Cl dxz 84 -0.694127 2 Cl dxy
42 0.288945 1 K dxz 48 -0.218825 1 K dxz
36 -0.215991 1 K dxz 41 0.193238 1 K dxy
47 -0.146344 1 K dxy 35 -0.144449 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.166985D+00
MO Center= 1.7D+00, -1.5D-12, -9.5D-13, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.577835 2 Cl dxy 79 -1.055212 2 Cl dxz
84 -1.034502 2 Cl dxy 85 0.691846 2 Cl dxz
41 0.266871 1 K dxy 47 -0.210186 1 K dxy
35 -0.196369 1 K dxy 42 -0.178476 1 K dxz
48 0.140566 1 K dxz 36 0.131326 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.225404D+00
MO Center= 1.7D+00, 3.5D-13, -1.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.058351 2 Cl dxx 83 -0.713775 2 Cl dxx
80 -0.606335 2 Cl dyy 28 0.491407 1 K px
64 -0.490786 2 Cl s 86 0.489307 2 Cl dyy
82 -0.477510 2 Cl dzz 46 0.461720 1 K dxx
74 0.452222 2 Cl px 71 -0.427132 2 Cl px
Vector 73 Occ=0.000000D+00 E= 3.547322D+00
MO Center= -1.6D+00, -6.4D-14, -9.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100399 1 K pz 21 -1.823468 1 K pz
23 1.404743 1 K py 20 -1.219531 1 K py
27 -0.993565 1 K pz 26 -0.664494 1 K py
14 0.526232 1 K pz 13 0.351943 1 K py
30 0.301107 1 K pz 29 0.201380 1 K py
Vector 74 Occ=0.000000D+00 E= 3.547597D+00
MO Center= -1.6D+00, -2.5D-15, 9.4D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100476 1 K py 20 -1.823461 1 K py
24 -1.404794 1 K pz 21 1.219526 1 K pz
26 -0.993658 1 K py 27 0.664556 1 K pz
13 0.526216 1 K py 14 -0.351932 1 K pz
29 0.301136 1 K py 30 -0.201399 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.581954D+00
MO Center= -1.6D+00, 3.9D-14, 5.9D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.564240 1 K px 19 -2.199431 1 K px
25 -1.246598 1 K px 12 0.631227 1 K px
57 0.472170 2 Cl s 28 0.434973 1 K px
7 0.319064 1 K s 56 -0.246179 2 Cl s
74 -0.244578 2 Cl px 65 0.241111 2 Cl px
Vector 76 Occ=0.000000D+00 E= 4.232362D+00
MO Center= 1.7D+00, 6.7D-14, 7.1D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.445141 2 Cl s 56 7.380103 2 Cl s
6 -4.768074 1 K s 86 -3.687187 2 Cl dyy
88 -3.689952 2 Cl dzz 83 -3.664026 2 Cl dxx
55 -3.601787 2 Cl s 77 -3.141314 2 Cl dxx
80 -3.125485 2 Cl dyy 82 -3.122531 2 Cl dzz
Vector 77 Occ=0.000000D+00 E= 4.356683D+00
MO Center= -1.5D+00, 6.6D-14, 8.3D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.057909 1 K s 5 -23.118775 1 K s
40 -9.609303 1 K dxx 43 -9.572830 1 K dyy
45 -9.572806 1 K dzz 4 1.782113 1 K s
57 1.156406 2 Cl s 56 1.026437 2 Cl s
34 0.865033 1 K dxx 37 0.846517 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.405069D+01
MO Center= 1.7D+00, -1.6D-14, -1.6D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.069179 2 Cl s 57 3.664557 2 Cl s
54 -3.139369 2 Cl s 77 -2.532883 2 Cl dxx
80 -2.530964 2 Cl dyy 82 -2.530441 2 Cl dzz
83 -1.680123 2 Cl dxx 86 -1.683647 2 Cl dyy
88 -1.683868 2 Cl dzz 55 1.433802 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646204D+01
MO Center= -1.6D+00, 4.7D-16, 4.9D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.333853 1 K s 5 -18.650477 1 K s
4 5.951212 1 K s 40 -5.569716 1 K dxx
43 -5.563947 1 K dyy 45 -5.563946 1 K dzz
3 -3.127905 1 K s 34 1.790750 1 K dxx
37 1.788436 1 K dyy 39 1.788436 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.005498D+01
MO Center= -1.7D+00, 1.1D-15, 4.5D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.419009 1 K s 5 -48.804475 1 K s
40 -46.705639 1 K dxx 43 -46.771545 1 K dyy
45 -46.771549 1 K dzz 34 -26.269876 1 K dxx
37 -26.243327 1 K dyy 39 -26.243324 1 K dzz
3 -5.391994 1 K s 7 4.994587 1 K s
Vector 81 Occ=0.000000D+00 E= 2.554015D+01
MO Center= 1.7D+00, -6.1D-14, -9.2D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.857861 2 Cl pz 60 2.829059 2 Cl pz
70 -2.004873 2 Cl pz 62 1.911273 2 Cl py
59 1.892011 2 Cl py 69 -1.340814 2 Cl py
73 1.038586 2 Cl pz 72 0.694583 2 Cl py
76 -0.500263 2 Cl pz 75 -0.334564 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.557954D+01
MO Center= 1.7D+00, -9.3D-15, 7.6D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.857905 2 Cl py 59 2.829247 2 Cl py
69 -2.004918 2 Cl py 63 -1.911302 2 Cl pz
60 -1.892137 2 Cl pz 70 1.340844 2 Cl pz
72 1.038144 2 Cl py 73 -0.694288 2 Cl pz
75 -0.499780 2 Cl py 76 0.334242 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569245D+01
MO Center= 1.7D+00, -3.1D-14, -1.7D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448385 2 Cl px 58 3.417373 2 Cl px
68 -2.439763 2 Cl px 6 -1.520713 1 K s
71 1.301159 2 Cl px 74 -0.702092 2 Cl px
57 0.478989 2 Cl s 43 0.377154 1 K dyy
45 0.377154 1 K dzz 65 0.370824 2 Cl px
Vector 84 Occ=0.000000D+00 E= 9.367002D+01
MO Center= -1.6D+00, 3.4D-17, 4.1D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929566 1 K pz 14 -0.640632 1 K pz
10 0.621703 1 K py 21 0.526891 1 K pz
13 -0.428461 1 K py 24 -0.384897 1 K pz
20 0.352390 1 K py 23 -0.257423 1 K py
27 0.159677 1 K pz 26 0.106793 1 K py
Vector 85 Occ=0.000000D+00 E= 9.367004D+01
MO Center= -1.6D+00, 9.2D-17, -5.3D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929566 1 K py 13 -0.640633 1 K py
11 -0.621703 1 K pz 20 0.526892 1 K py
14 0.428461 1 K pz 23 -0.384899 1 K py
21 -0.352390 1 K pz 24 0.257424 1 K pz
26 0.159678 1 K py 27 -0.106794 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.368954D+01
MO Center= -1.6D+00, 7.7D-17, 1.1D-16, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118383 1 K px 12 -0.771334 1 K px
19 0.637058 1 K px 22 -0.470144 1 K px
25 0.199885 1 K px 57 -0.084771 2 Cl s
28 -0.074970 1 K px 7 -0.053870 1 K s
6 -0.046786 1 K s 65 -0.038402 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208277D+02
MO Center= 1.7D+00, 4.2D-16, 3.9D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978245 2 Cl s 54 -1.762309 2 Cl s
52 -1.555118 2 Cl s 56 1.136845 2 Cl s
57 0.822011 2 Cl s 55 0.799408 2 Cl s
77 -0.600424 2 Cl dxx 80 -0.600122 2 Cl dyy
82 -0.600119 2 Cl dzz 83 -0.373470 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937613D+02
MO Center= -1.6D+00, 1.4D-17, 1.2D-17, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.240760 1 K s 40 -4.668901 1 K dxx
43 -4.678859 1 K dyy 45 -4.678859 1 K dzz
34 -3.819510 1 K dxx 37 -3.815644 1 K dyy
39 -3.815644 1 K dzz 4 -1.918237 1 K s
2 -1.846861 1 K s 5 -1.730492 1 K s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300054D+02
MO Center= -1.6D+00, 3.7D-18, -5.6D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121115 1 K s 5 0.054343 1 K s
3 0.035871 1 K s 40 0.030322 1 K dxx
43 0.030343 1 K dyy 45 0.030343 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017633D+02
MO Center= 1.7D+00, -6.5D-18, -1.9D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653937 2 Cl s 52 0.411650 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342293D+01
MO Center= -1.6D+00, -2.5D-15, -3.1D-15, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560615 1 K s 3 0.528597 1 K s
2 -0.336805 1 K s 6 -0.223474 1 K s
5 0.172479 1 K s 1 -0.119986 1 K s
40 0.054736 1 K dxx 43 0.054814 1 K dyy
45 0.054813 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076852D+01
MO Center= -1.6D+00, 5.7D-16, 8.3D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761518 1 K pz 13 0.509292 1 K py
11 0.081882 1 K pz 21 0.064942 1 K pz
10 0.054761 1 K py 20 0.043432 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076849D+01
MO Center= -1.6D+00, -4.3D-16, 6.0D-17, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761519 1 K py 14 -0.509293 1 K pz
10 0.081882 1 K py 20 0.064940 1 K py
11 -0.054761 1 K pz 21 -0.043431 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076835D+01
MO Center= -1.6D+00, 1.8D-15, 1.5D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916132 1 K px 9 0.098507 1 K px
19 0.078128 1 K px
Vector 7 Occ=1.000000D+00 E=-9.673618D+00
MO Center= 1.7D+00, -3.7D-14, -3.2D-14, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.613124 2 Cl s 54 0.500654 2 Cl s
53 -0.327306 2 Cl s 52 -0.121784 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.433396D+00
MO Center= 1.7D+00, 6.8D-14, 1.1D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025367 2 Cl pz 59 0.685737 2 Cl py
63 0.277317 2 Cl pz 62 0.185462 2 Cl py
70 0.044436 2 Cl pz 69 0.029718 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.428863D+00
MO Center= 1.7D+00, -8.8D-14, -1.7D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234231 2 Cl px 61 0.333658 2 Cl px
68 0.051737 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.427992D+00
MO Center= 1.7D+00, -2.7D-14, 1.3D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025988 2 Cl py 60 -0.686152 2 Cl pz
62 0.277354 2 Cl py 63 -0.185486 2 Cl pz
69 0.042928 2 Cl py 70 -0.028709 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.595284D+00
MO Center= -1.6D+00, -1.2D-13, -1.9D-13, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890441 1 K s 5 0.510733 1 K s
4 -0.430520 1 K s 3 -0.276603 1 K s
2 0.123015 1 K s 40 -0.066352 1 K dxx
43 -0.065746 1 K dyy 45 -0.065699 1 K dzz
1 0.041532 1 K s 34 -0.026971 1 K dxx
Vector 12 Occ=1.000000D+00 E=-9.659707D-01
MO Center= -7.1D-02, 5.5D-13, 5.4D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.481363 2 Cl s 22 0.394440 1 K px
55 -0.275279 2 Cl s 25 0.256950 1 K px
57 0.243545 2 Cl s 12 -0.231921 1 K px
19 0.191095 1 K px 54 -0.154852 2 Cl s
53 0.075347 2 Cl s 83 0.046627 2 Cl dxx
Vector 13 Occ=1.000000D+00 E=-9.618742D-01
MO Center= -1.6D+00, 2.6D-14, 3.7D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.452192 1 K pz 23 0.302416 1 K py
27 0.291890 1 K pz 14 -0.264856 1 K pz
21 0.218061 1 K pz 26 0.195209 1 K py
13 -0.177130 1 K py 20 0.145834 1 K py
11 -0.026364 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.616259D-01
MO Center= -1.6D+00, -7.5D-14, -1.1D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452353 1 K py 24 -0.302524 1 K pz
26 0.291717 1 K py 13 -0.264896 1 K py
20 0.218093 1 K py 27 -0.195094 1 K pz
14 0.177156 1 K pz 21 -0.145856 1 K pz
10 -0.026368 1 K py
Vector 15 Occ=1.000000D+00 E=-9.550650D-01
MO Center= 2.0D-01, 3.8D-13, 2.6D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.537688 2 Cl s 22 -0.374874 1 K px
55 -0.303530 2 Cl s 57 0.257064 2 Cl s
25 -0.237811 1 K px 12 0.218422 1 K px
19 -0.179770 1 K px 54 -0.170338 2 Cl s
53 0.082862 2 Cl s 83 0.047423 2 Cl dxx
Vector 16 Occ=1.000000D+00 E=-5.102985D-01
MO Center= 1.7D+00, 2.1D-12, 2.0D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.565278 2 Cl px 74 0.373019 2 Cl px
58 -0.350887 2 Cl px 68 0.267104 2 Cl px
57 -0.087257 2 Cl s 61 -0.085939 2 Cl px
65 -0.082302 2 Cl px 56 0.072022 2 Cl s
28 -0.050662 1 K px 7 -0.045834 1 K s
Vector 17 Occ=1.000000D+00 E=-5.011633D-01
MO Center= 1.7D+00, -1.1D-12, 1.9D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.478542 2 Cl py 73 -0.320035 2 Cl pz
75 0.304377 2 Cl py 59 -0.295721 2 Cl py
69 0.225841 2 Cl py 76 -0.203560 2 Cl pz
60 0.197770 2 Cl pz 70 -0.151036 2 Cl pz
62 -0.072412 2 Cl py 63 0.048427 2 Cl pz
Vector 18 Occ=0.000000D+00 E=-4.102319D-01
MO Center= 1.7D+00, -3.3D-12, -4.9D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.459707 2 Cl pz 76 0.330933 2 Cl pz
72 0.307439 2 Cl py 60 -0.284832 2 Cl pz
75 0.221317 2 Cl py 70 0.212953 2 Cl pz
59 -0.190487 2 Cl py 69 0.142417 2 Cl py
63 -0.069223 2 Cl pz 62 -0.046294 2 Cl py
Vector 19 Occ=0.000000D+00 E=-2.089596D-01
MO Center= -1.7D+00, -5.0D-12, -7.9D-12, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.640181 1 K s 6 -0.453799 1 K s
51 0.163465 1 K dzz 49 0.160312 1 K dyy
4 0.123598 1 K s 46 0.119487 1 K dxx
57 -0.118154 2 Cl s 8 0.112681 1 K s
5 -0.102882 1 K s 71 0.086686 2 Cl px
Vector 20 Occ=0.000000D+00 E=-1.329286D-01
MO Center= -1.5D+00, -1.6D-11, -2.3D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.665374 1 K pz 29 0.442227 1 K py
33 0.213025 1 K pz 24 -0.156712 1 K pz
32 0.141507 1 K py 23 -0.104148 1 K py
73 -0.074450 2 Cl pz 14 0.062206 1 K pz
76 -0.056802 2 Cl pz 21 -0.053223 1 K pz
Vector 21 Occ=0.000000D+00 E=-1.326065D-01
MO Center= -1.5D+00, -5.3D-12, -6.2D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654704 1 K py 30 -0.435027 1 K pz
32 0.224214 1 K py 23 -0.155933 1 K py
33 -0.149059 1 K pz 24 0.103619 1 K pz
72 -0.068844 2 Cl py 13 0.061800 1 K py
20 -0.052834 1 K py 75 -0.046981 2 Cl py
Vector 22 Occ=0.000000D+00 E=-1.306025D-01
MO Center= -1.5D+00, 1.7D-11, 2.4D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.664932 1 K px 31 0.392494 1 K px
57 -0.270229 2 Cl s 46 -0.239014 1 K dxx
8 0.180793 1 K s 22 -0.152025 1 K px
56 -0.133006 2 Cl s 64 0.101620 2 Cl s
55 0.072382 2 Cl s 40 -0.071120 1 K dxx
Vector 23 Occ=0.000000D+00 E=-1.024485D-01
MO Center= -1.4D+00, 2.8D-12, 4.2D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.987130 1 K dxz 47 0.661573 1 K dxy
36 0.362273 1 K dxz 42 0.353394 1 K dxz
67 0.275409 2 Cl pz 35 0.242798 1 K dxy
41 0.236848 1 K dxy 66 0.184636 2 Cl py
76 -0.143571 2 Cl pz 33 -0.109815 1 K pz
Vector 24 Occ=0.000000D+00 E=-1.021905D-01
MO Center= -1.4D+00, 6.9D-13, 1.3D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.980697 1 K dxy 48 -0.657304 1 K dxz
35 0.361134 1 K dxy 41 0.352823 1 K dxy
66 0.286079 2 Cl py 36 -0.242044 1 K dxz
42 -0.236473 1 K dxz 67 -0.191683 2 Cl pz
75 -0.136779 2 Cl py 32 -0.107642 1 K py
Vector 25 Occ=0.000000D+00 E=-9.739722D-02
MO Center= -1.6D+00, 1.5D-12, 2.4D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.180662 1 K dyz 38 0.435042 1 K dyz
44 0.426688 1 K dyz 51 0.239708 1 K dzz
49 -0.210867 1 K dyy 39 0.090258 1 K dzz
45 0.086848 1 K dzz 64 -0.082459 2 Cl s
37 -0.075767 1 K dyy 43 -0.075990 1 K dyy
Vector 26 Occ=0.000000D+00 E=-9.738255D-02
MO Center= -1.6D+00, 2.5D-12, 3.6D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.591759 1 K dyy 51 -0.592546 1 K dzz
50 0.452202 1 K dyz 37 0.218007 1 K dyy
39 -0.218404 1 K dzz 43 0.213871 1 K dyy
45 -0.214170 1 K dzz 38 0.166634 1 K dyz
44 0.163437 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.522059D-02
MO Center= -2.2D-01, 4.0D-12, 4.6D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.025415 2 Cl s 57 -0.926170 2 Cl s
7 -0.749368 1 K s 46 0.584786 1 K dxx
28 -0.322533 1 K px 40 0.238756 1 K dxx
49 -0.224152 1 K dyy 34 0.214706 1 K dxx
51 -0.186446 1 K dzz 15 0.182776 1 K s
Vector 28 Occ=0.000000D+00 E=-7.709347D-02
MO Center= -2.1D+00, -9.3D-12, -1.2D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.457065 1 K s 8 -1.229043 1 K s
15 -0.585118 1 K s 46 0.286345 1 K dxx
6 -0.237642 1 K s 28 0.226163 1 K px
57 -0.131517 2 Cl s 74 0.116871 2 Cl px
40 0.107774 1 K dxx 71 0.095949 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.749167D-02
MO Center= -1.3D+00, 3.0D-13, 1.0D-12, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.583529 1 K py 17 0.575345 1 K py
30 0.484549 1 K pz 18 -0.479988 1 K pz
32 0.337033 1 K py 33 -0.279161 1 K pz
66 0.148612 2 Cl py 67 -0.125622 2 Cl pz
23 0.078104 1 K py 24 -0.064825 1 K pz
Vector 30 Occ=0.000000D+00 E=-5.747827D-02
MO Center= -1.3D+00, 1.4D-11, 1.6D-11, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.580138 1 K pz 30 -0.574155 1 K pz
17 0.482425 1 K py 29 -0.479698 1 K py
33 0.327080 1 K pz 32 0.273984 1 K py
67 0.161318 2 Cl pz 66 0.132525 2 Cl py
24 0.076628 1 K pz 23 0.064053 1 K py
Vector 31 Occ=0.000000D+00 E=-5.493323D-02
MO Center= -1.3D+00, -6.0D-12, -7.0D-12, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.837246 1 K px 28 -0.629934 1 K px
7 0.365646 1 K s 8 -0.343878 1 K s
57 0.250880 2 Cl s 65 0.233581 2 Cl px
31 0.200596 1 K px 46 -0.195618 1 K dxx
74 -0.191595 2 Cl px 64 -0.118347 2 Cl s
Vector 32 Occ=0.000000D+00 E=-3.698653D-02
MO Center= -2.4D-01, -2.9D-11, -4.1D-11, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.471288 1 K s 7 -2.966497 1 K s
15 -1.640357 1 K s 28 -0.737420 1 K px
64 0.552560 2 Cl s 31 0.435680 1 K px
57 -0.363937 2 Cl s 65 -0.338996 2 Cl px
16 -0.204819 1 K px 6 0.181353 1 K s
Vector 33 Occ=0.000000D+00 E=-2.712533D-02
MO Center= 1.2D+00, -1.3D-10, -1.0D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.443870 1 K s 7 -1.305463 1 K s
64 -1.270080 2 Cl s 65 -1.077435 2 Cl px
57 0.880417 2 Cl s 74 0.472251 2 Cl px
31 0.465695 1 K px 16 0.333837 1 K px
46 0.325323 1 K dxx 40 0.135778 1 K dxx
Vector 34 Occ=0.000000D+00 E=-2.694101D-02
MO Center= 9.1D-01, 4.8D-11, -3.1D-11, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.068909 2 Cl py 67 -0.686775 2 Cl pz
29 -0.622635 1 K py 17 -0.583603 1 K py
32 0.531157 1 K py 30 0.399431 1 K pz
75 -0.388184 2 Cl py 18 0.374043 1 K pz
47 -0.357297 1 K dxy 33 -0.339942 1 K pz
Vector 35 Occ=0.000000D+00 E=-2.669670D-02
MO Center= 8.2D-01, 1.1D-10, 1.8D-10, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.043376 2 Cl pz 66 0.669712 2 Cl py
30 -0.653457 1 K pz 18 -0.622118 1 K pz
33 0.601911 1 K pz 29 -0.420047 1 K py
17 -0.400238 1 K py 76 -0.392857 2 Cl pz
32 0.387678 1 K py 48 -0.336517 1 K dxz
Vector 36 Occ=0.000000D+00 E=-1.902484D-02
MO Center= -3.5D+00, 1.8D-11, 2.8D-11, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.090737 1 K px 28 -1.562209 1 K px
16 -1.033806 1 K px 8 -0.714017 1 K s
65 -0.470974 2 Cl px 15 0.445645 1 K s
57 0.261169 2 Cl s 7 0.251690 1 K s
64 -0.159402 2 Cl s 22 0.136632 1 K px
Vector 37 Occ=0.000000D+00 E=-1.797730D-02
MO Center= -1.4D+00, 4.5D-12, -2.8D-12, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.572121 1 K py 33 -1.047355 1 K pz
17 -0.813421 1 K py 29 -0.785446 1 K py
66 -0.741956 2 Cl py 18 0.541827 1 K pz
30 0.523143 1 K pz 67 0.494744 2 Cl pz
75 0.272234 2 Cl py 47 0.249637 1 K dxy
Vector 38 Occ=0.000000D+00 E=-1.711510D-02
MO Center= -1.3D+00, -1.2D-11, -1.8D-11, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.549906 1 K pz 32 1.032972 1 K py
67 -0.795039 2 Cl pz 18 -0.780710 1 K pz
30 -0.758402 1 K pz 66 -0.529438 2 Cl py
17 -0.520396 1 K py 29 -0.505580 1 K py
76 0.299878 2 Cl pz 48 0.260572 1 K dxz
Vector 39 Occ=0.000000D+00 E= 1.179499D-02
MO Center= 1.1D+00, -9.1D-12, -1.2D-11, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.347023 2 Cl s 65 -2.368443 2 Cl px
57 -2.336650 2 Cl s 8 -1.727177 1 K s
28 -1.681639 1 K px 7 -0.743725 1 K s
31 -0.583267 1 K px 46 -0.528122 1 K dxx
15 0.518614 1 K s 56 0.492761 2 Cl s
Vector 40 Occ=0.000000D+00 E= 1.082106D-01
MO Center= -1.7D+00, -2.9D-12, -4.1D-12, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.824560 1 K s 8 -5.377047 1 K s
49 -2.327725 1 K dyy 51 -2.327493 1 K dzz
46 -2.186635 1 K dxx 5 -1.188015 1 K s
6 0.957811 1 K s 43 -0.930328 1 K dyy
45 -0.930290 1 K dzz 15 0.858151 1 K s
Vector 41 Occ=0.000000D+00 E= 2.431757D-01
MO Center= 1.3D-01, -1.9D-13, 2.6D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.872153 2 Cl dxy 47 -0.695992 1 K dxy
41 0.647313 1 K dxy 85 -0.583189 2 Cl dxz
48 0.465387 1 K dxz 35 0.434138 1 K dxy
42 -0.432836 1 K dxz 36 -0.290293 1 K dxz
66 0.225727 2 Cl py 78 0.212877 2 Cl dxy
Vector 42 Occ=0.000000D+00 E= 2.451437D-01
MO Center= 6.1D-02, -5.2D-13, -7.9D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.851822 2 Cl dxz 48 -0.720244 1 K dxz
42 0.661424 1 K dxz 84 0.569582 2 Cl dxy
47 -0.481608 1 K dxy 36 0.443506 1 K dxz
41 0.442277 1 K dxy 35 0.296562 1 K dxy
67 0.230848 2 Cl pz 76 -0.210145 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 2.705220D-01
MO Center= 2.2D-01, -1.4D-12, -2.1D-12, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.148691 1 K s 49 -0.632330 1 K dyy
57 0.611793 2 Cl s 40 -0.562491 1 K dxx
8 -0.512265 1 K s 74 0.510167 2 Cl px
51 -0.502889 1 K dzz 86 -0.493321 2 Cl dyy
65 -0.466689 2 Cl px 83 0.424734 2 Cl dxx
Vector 44 Occ=0.000000D+00 E= 2.741372D-01
MO Center= -4.8D-01, 3.2D-13, 4.9D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.512574 1 K dyy 51 -0.512433 1 K dzz
50 0.423868 1 K dyz 43 -0.412087 1 K dyy
45 0.412085 1 K dzz 86 0.401865 2 Cl dyy
88 -0.401770 2 Cl dzz 44 -0.340817 1 K dyz
87 0.332233 2 Cl dyz 37 -0.278216 1 K dyy
Vector 45 Occ=0.000000D+00 E= 2.761420D-01
MO Center= -7.8D-01, 5.6D-13, 1.0D-12, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.053416 1 K dyz 44 -0.840056 1 K dyz
87 0.585544 2 Cl dyz 38 -0.568185 1 K dyz
7 -0.455718 1 K s 51 0.439946 1 K dzz
88 0.270135 2 Cl dzz 40 0.216744 1 K dxx
57 -0.200964 2 Cl s 8 0.195513 1 K s
Vector 46 Occ=0.000000D+00 E= 2.960016D-01
MO Center= 6.3D-01, 3.5D-13, 5.9D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.578495 2 Cl dyy 88 -0.578490 2 Cl dzz
87 0.478225 2 Cl dyz 49 -0.381860 1 K dyy
51 0.381874 1 K dzz 50 -0.315638 1 K dyz
43 0.282022 1 K dyy 45 -0.282021 1 K dzz
44 0.233109 1 K dyz 37 0.194627 1 K dyy
Vector 47 Occ=0.000000D+00 E= 2.996467D-01
MO Center= 9.0D-01, 5.9D-14, -1.7D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.221038 2 Cl dyz 50 -0.652665 1 K dyz
44 0.475644 1 K dyz 38 0.329569 1 K dyz
81 0.307328 2 Cl dyz 88 0.278594 2 Cl dzz
86 -0.226074 2 Cl dyy 49 0.223799 1 K dyy
7 -0.188100 1 K s 43 -0.101769 1 K dyy
Vector 48 Occ=0.000000D+00 E= 3.185520D-01
MO Center= 1.8D+00, -4.6D-11, 3.1D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.917513 2 Cl py 76 -1.278794 2 Cl pz
66 -1.263351 2 Cl py 72 -0.857612 2 Cl py
67 0.842561 2 Cl pz 73 0.571896 2 Cl pz
84 0.240306 2 Cl dxy 32 0.213759 1 K py
59 0.177688 2 Cl py 85 -0.160236 2 Cl dxz
Vector 49 Occ=0.000000D+00 E= 3.205818D-01
MO Center= 1.7D+00, -2.1D-09, -3.2D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.356424 2 Cl px 65 -1.512162 2 Cl px
71 -0.985575 2 Cl px 7 -0.762242 1 K s
28 0.499660 1 K px 25 -0.482442 1 K px
57 0.443600 2 Cl s 31 -0.408978 1 K px
22 0.368589 1 K px 46 0.360409 1 K dxx
Vector 50 Occ=0.000000D+00 E= 3.207592D-01
MO Center= 1.8D+00, 2.1D-09, 3.2D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.911782 2 Cl pz 75 1.274914 2 Cl py
67 -1.252872 2 Cl pz 73 -0.876527 2 Cl pz
66 -0.835476 2 Cl py 72 -0.584579 2 Cl py
85 0.233425 2 Cl dxz 33 0.212726 1 K pz
60 0.183780 2 Cl pz 84 0.155689 2 Cl dxy
Vector 51 Occ=0.000000D+00 E= 3.497126D-01
MO Center= -6.0D-02, -2.9D-13, 1.3D-13, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.036049 1 K dxy 84 0.881859 2 Cl dxy
48 -0.692845 1 K dxz 41 -0.614942 1 K dxy
85 -0.589735 2 Cl dxz 35 -0.434322 1 K dxy
42 0.411235 1 K dxz 36 0.290448 1 K dxz
75 -0.271593 2 Cl py 78 0.235507 2 Cl dxy
Vector 52 Occ=0.000000D+00 E= 3.509779D-01
MO Center= 1.5D-02, -4.5D-12, -6.7D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.017307 1 K dxz 85 0.905867 2 Cl dxz
47 0.680307 1 K dxy 84 0.605782 2 Cl dxy
42 -0.601208 1 K dxz 36 -0.425278 1 K dxz
41 -0.402048 1 K dxy 35 -0.284397 1 K dxy
76 -0.252266 2 Cl pz 79 0.239497 2 Cl dxz
Vector 53 Occ=0.000000D+00 E= 3.626199D-01
MO Center= 1.2D+00, -3.8D-12, -2.6D-12, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.430704 2 Cl s 56 -4.002456 2 Cl s
64 -2.943113 2 Cl s 83 -2.549801 2 Cl dxx
86 -2.263580 2 Cl dyy 88 -2.268166 2 Cl dzz
8 0.850820 1 K s 65 0.740169 2 Cl px
31 0.649267 1 K px 74 -0.464570 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.526547D-01
MO Center= -6.1D-01, 1.1D-12, 1.3D-12, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.161036 1 K s 28 1.850288 1 K px
64 -1.382458 2 Cl s 57 -1.326067 2 Cl s
46 1.031872 1 K dxx 49 -0.819084 1 K dyy
51 -0.819868 1 K dzz 65 0.784722 2 Cl px
74 0.663304 2 Cl px 88 0.662938 2 Cl dzz
Vector 55 Occ=0.000000D+00 E= 5.154594D-01
MO Center= -1.6D+00, 1.8D-13, 2.6D-13, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.516310 1 K pz 24 -1.097793 1 K pz
26 1.013868 1 K py 30 -0.865412 1 K pz
23 -0.734030 1 K py 29 -0.578650 1 K py
33 0.525994 1 K pz 32 0.351701 1 K py
14 0.181140 1 K pz 18 -0.160959 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.160538D-01
MO Center= -1.6D+00, 3.3D-15, -6.0D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.516376 1 K py 23 -1.097657 1 K py
27 -1.013912 1 K pz 29 -0.865308 1 K py
24 0.733940 1 K pz 30 0.578582 1 K pz
32 0.525505 1 K py 33 -0.351375 1 K pz
13 0.181146 1 K py 17 -0.160808 1 K py
Vector 57 Occ=0.000000D+00 E= 5.742005D-01
MO Center= -8.3D-01, 5.3D-13, 6.5D-13, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.657242 1 K px 57 -1.564744 2 Cl s
22 -1.196092 1 K px 74 1.106898 2 Cl px
65 -0.824800 2 Cl px 28 -0.812581 1 K px
56 0.741796 2 Cl s 7 -0.596485 1 K s
88 0.462610 2 Cl dzz 86 0.459157 2 Cl dyy
Vector 58 Occ=0.000000D+00 E= 8.994378D-01
MO Center= -1.6D+00, 2.0D-13, 2.9D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.046894 1 K s 7 -2.655142 1 K s
5 -2.095009 1 K s 40 -1.654393 1 K dxx
43 -1.624565 1 K dyy 45 -1.624654 1 K dzz
46 1.180084 1 K dxx 8 1.010370 1 K s
49 0.954579 1 K dyy 51 0.954259 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.505057D+00
MO Center= 1.6D+00, -5.6D-13, -5.9D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.088902 2 Cl s 83 -4.205770 2 Cl dxx
86 -4.219966 2 Cl dyy 88 -4.220847 2 Cl dzz
64 -1.605437 2 Cl s 55 -1.501088 2 Cl s
80 -0.762301 2 Cl dyy 82 -0.760044 2 Cl dzz
77 -0.720888 2 Cl dxx 56 -0.634581 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.765521D+00
MO Center= -1.6D+00, 3.2D-14, 4.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.306475 1 K dyz 38 2.151578 1 K dyz
50 0.707163 1 K dyz 81 -0.043353 2 Cl dyz
45 -0.040139 1 K dzz 43 0.039394 1 K dyy
39 0.037872 1 K dzz 37 -0.036319 1 K dyy
Vector 61 Occ=0.000000D+00 E= 1.765523D+00
MO Center= -1.6D+00, 3.0D-14, 4.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.153098 1 K dyy 45 1.153374 1 K dzz
37 1.075497 1 K dyy 39 -1.076078 1 K dzz
49 0.353457 1 K dyy 51 -0.353707 1 K dzz
44 -0.079530 1 K dyz 38 0.074188 1 K dyz
Vector 62 Occ=0.000000D+00 E= 1.776139D+00
MO Center= -1.5D+00, 9.0D-14, 1.3D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.922438 1 K dxz 36 1.779013 1 K dxz
41 -1.285686 1 K dxy 35 1.189766 1 K dxy
48 0.628797 1 K dxz 47 0.420526 1 K dxy
79 0.170027 2 Cl dxz 78 0.113711 2 Cl dxy
67 -0.056548 2 Cl pz 73 0.045874 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.776564D+00
MO Center= -1.5D+00, 3.3D-14, 4.2D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.922987 1 K dxy 35 1.779166 1 K dxy
42 1.286054 1 K dxz 36 -1.189869 1 K dxz
47 0.629410 1 K dxy 48 -0.420937 1 K dxz
78 0.167767 2 Cl dxy 79 -0.112199 2 Cl dxz
66 -0.056451 2 Cl py 72 0.046398 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.830773D+00
MO Center= -1.3D+00, 8.7D-14, 1.1D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.602576 2 Cl s 40 1.459765 1 K dxx
34 -1.173024 1 K dxx 64 0.724848 2 Cl s
7 -0.681155 1 K s 37 0.618442 1 K dyy
39 0.617231 1 K dzz 86 0.566418 2 Cl dyy
88 0.567077 2 Cl dzz 43 -0.558523 1 K dyy
Vector 65 Occ=0.000000D+00 E= 2.067482D+00
MO Center= 1.7D+00, -2.2D-12, -2.8D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.758935 2 Cl pz 70 1.636373 2 Cl pz
72 -1.177236 2 Cl py 69 1.095204 2 Cl py
76 1.061666 2 Cl pz 75 0.710560 2 Cl py
60 -0.643434 2 Cl pz 67 -0.511439 2 Cl pz
59 -0.430641 2 Cl py 66 -0.342298 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.068125D+00
MO Center= 1.7D+00, -2.0D-12, -1.4D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.764102 2 Cl py 69 1.635692 2 Cl py
73 1.180690 2 Cl pz 70 -1.094749 2 Cl pz
75 1.065562 2 Cl py 76 -0.713168 2 Cl pz
59 -0.641400 2 Cl py 66 -0.513184 2 Cl py
60 0.429282 2 Cl pz 67 0.343469 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.111716D+00
MO Center= 1.5D+00, 3.7D-12, 3.6D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.122548 2 Cl px 68 -1.912596 2 Cl px
74 -1.383160 2 Cl px 57 1.362227 2 Cl s
65 0.883899 2 Cl px 58 0.740720 2 Cl px
64 -0.528697 2 Cl s 83 -0.504869 2 Cl dxx
7 0.377681 1 K s 40 -0.359691 1 K dxx
Vector 68 Occ=0.000000D+00 E= 2.146969D+00
MO Center= 1.7D+00, 2.0D-12, 2.4D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.882765 2 Cl dyy 82 -0.882764 2 Cl dzz
81 0.729622 2 Cl dyz 86 -0.560989 2 Cl dyy
88 0.560988 2 Cl dzz 87 -0.463668 2 Cl dyz
43 -0.030441 1 K dyy 45 0.030441 1 K dzz
44 -0.025160 1 K dyz
Vector 69 Occ=0.000000D+00 E= 2.149068D+00
MO Center= 1.7D+00, 1.7D-12, 1.7D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.764698 2 Cl dyz 87 -1.121536 2 Cl dyz
82 0.384967 2 Cl dzz 80 -0.344312 2 Cl dyy
86 0.231597 2 Cl dyy 88 -0.231889 2 Cl dzz
44 -0.060574 1 K dyz 38 0.046067 1 K dyz
50 0.040604 1 K dyz 83 0.031571 2 Cl dxx
Vector 70 Occ=0.000000D+00 E= 2.164590D+00
MO Center= 1.7D+00, -1.7D-12, -2.5D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.578446 2 Cl dxz 78 1.055622 2 Cl dxy
85 -1.031702 2 Cl dxz 84 -0.689975 2 Cl dxy
42 0.267196 1 K dxz 48 -0.209987 1 K dxz
36 -0.196798 1 K dxz 41 0.178693 1 K dxy
47 -0.140434 1 K dxy 35 -0.131613 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.170984D+00
MO Center= 1.7D+00, -1.0D-12, -2.9D-13, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.578223 2 Cl dxy 79 -1.055473 2 Cl dxz
84 -1.033803 2 Cl dxy 85 0.691380 2 Cl dxz
41 0.264553 1 K dxy 47 -0.209251 1 K dxy
35 -0.194322 1 K dxy 42 -0.176926 1 K dxz
48 0.139942 1 K dxz 36 0.129958 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.235751D+00
MO Center= 1.7D+00, 7.7D-13, 6.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.088017 2 Cl dxx 83 -0.680263 2 Cl dxx
80 -0.548691 2 Cl dyy 82 -0.527597 2 Cl dzz
86 0.504762 2 Cl dyy 28 0.494794 1 K px
88 0.490863 2 Cl dzz 64 -0.479644 2 Cl s
46 0.465096 1 K dxx 74 0.459611 2 Cl px
Vector 73 Occ=0.000000D+00 E= 3.547310D+00
MO Center= -1.6D+00, -5.7D-14, -8.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100451 1 K pz 21 -1.823515 1 K pz
23 1.404660 1 K py 20 -1.219461 1 K py
27 -0.993588 1 K pz 26 -0.664454 1 K py
14 0.526246 1 K pz 13 0.351923 1 K py
30 0.301135 1 K pz 29 0.201381 1 K py
Vector 74 Occ=0.000000D+00 E= 3.547587D+00
MO Center= -1.6D+00, 2.3D-15, 7.0D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100531 1 K py 20 -1.823507 1 K py
24 -1.404714 1 K pz 21 1.219456 1 K pz
26 -0.993683 1 K py 27 0.664518 1 K pz
13 0.526229 1 K py 14 -0.351911 1 K pz
29 0.301141 1 K py 30 -0.201386 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.582035D+00
MO Center= -1.6D+00, 4.0D-14, 6.0D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.564353 1 K px 19 -2.199415 1 K px
25 -1.246769 1 K px 12 0.631209 1 K px
57 0.488982 2 Cl s 28 0.434734 1 K px
7 0.319076 1 K s 74 -0.245429 2 Cl px
65 0.241547 2 Cl px 56 -0.235963 2 Cl s
Vector 76 Occ=0.000000D+00 E= 4.253292D+00
MO Center= 1.6D+00, 6.1D-14, 6.2D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.381092 2 Cl s 56 7.349915 2 Cl s
6 -5.784571 1 K s 5 3.676103 1 K s
86 -3.661571 2 Cl dyy 88 -3.661857 2 Cl dzz
83 -3.639886 2 Cl dxx 55 -3.584722 2 Cl s
77 -3.123963 2 Cl dxx 80 -3.109325 2 Cl dyy
Vector 77 Occ=0.000000D+00 E= 4.357157D+00
MO Center= -1.5D+00, 5.5D-14, 7.7D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.909007 1 K s 5 -23.024179 1 K s
40 -9.570933 1 K dxx 43 -9.532657 1 K dyy
45 -9.532620 1 K dzz 4 1.774772 1 K s
57 1.389772 2 Cl s 56 1.234625 2 Cl s
34 0.862851 1 K dxx 37 0.843294 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.406791D+01
MO Center= 1.7D+00, -1.6D-14, -1.6D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.071527 2 Cl s 57 3.663532 2 Cl s
54 -3.138927 2 Cl s 77 -2.533141 2 Cl dxx
80 -2.532014 2 Cl dyy 82 -2.532452 2 Cl dzz
83 -1.680188 2 Cl dxx 86 -1.683419 2 Cl dyy
88 -1.683339 2 Cl dzz 55 1.433127 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646204D+01
MO Center= -1.6D+00, 3.7D-16, 4.6D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.334367 1 K s 5 -18.650606 1 K s
4 5.951209 1 K s 40 -5.569843 1 K dxx
43 -5.564073 1 K dyy 45 -5.564072 1 K dzz
3 -3.127920 1 K s 34 1.790678 1 K dxx
37 1.788363 1 K dyy 39 1.788362 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.005483D+01
MO Center= -1.7D+00, 2.2D-15, 5.1D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.418933 1 K s 5 -48.804395 1 K s
40 -46.705611 1 K dxx 43 -46.771525 1 K dyy
45 -46.771530 1 K dzz 34 -26.269890 1 K dxx
37 -26.243337 1 K dyy 39 -26.243335 1 K dzz
3 -5.391986 1 K s 7 4.994534 1 K s
Vector 81 Occ=0.000000D+00 E= 2.557213D+01
MO Center= 1.7D+00, -4.3D-14, -6.4D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.858001 2 Cl pz 60 2.829578 2 Cl pz
70 -2.005685 2 Cl pz 62 1.911366 2 Cl py
59 1.892357 2 Cl py 69 -1.341356 2 Cl py
73 1.038370 2 Cl pz 72 0.694438 2 Cl py
76 -0.499864 2 Cl pz 75 -0.334297 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.558540D+01
MO Center= 1.7D+00, -8.9D-15, 7.2D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.857939 2 Cl py 59 2.829370 2 Cl py
69 -2.005148 2 Cl py 63 -1.911324 2 Cl pz
60 -1.892217 2 Cl pz 70 1.340997 2 Cl pz
72 1.038118 2 Cl py 73 -0.694269 2 Cl pz
75 -0.499702 2 Cl py 76 0.334189 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569832D+01
MO Center= 1.7D+00, -4.7D-14, -4.1D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448426 2 Cl px 58 3.417519 2 Cl px
68 -2.440038 2 Cl px 6 -1.515898 1 K s
71 1.301122 2 Cl px 74 -0.701996 2 Cl px
57 0.479030 2 Cl s 43 0.375965 1 K dyy
45 0.375965 1 K dzz 65 0.370773 2 Cl px
Vector 84 Occ=0.000000D+00 E= 9.367002D+01
MO Center= -1.6D+00, 4.1D-17, 5.1D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929569 1 K pz 14 -0.640634 1 K pz
10 0.621698 1 K py 21 0.526893 1 K pz
13 -0.428458 1 K py 24 -0.384899 1 K pz
20 0.352387 1 K py 23 -0.257421 1 K py
27 0.159677 1 K pz 26 0.106793 1 K py
Vector 85 Occ=0.000000D+00 E= 9.367004D+01
MO Center= -1.6D+00, 8.7D-17, -4.9D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929569 1 K py 13 -0.640635 1 K py
11 -0.621698 1 K pz 20 0.526894 1 K py
14 0.428458 1 K pz 23 -0.384900 1 K py
21 -0.352388 1 K pz 24 0.257422 1 K pz
26 0.159678 1 K py 27 -0.106793 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.368953D+01
MO Center= -1.6D+00, 6.2D-17, 8.4D-17, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118383 1 K px 12 -0.771334 1 K px
19 0.637058 1 K px 22 -0.470144 1 K px
25 0.199885 1 K px 57 -0.084775 2 Cl s
28 -0.074969 1 K px 7 -0.053871 1 K s
6 -0.046810 1 K s 65 -0.038402 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208341D+02
MO Center= 1.7D+00, 4.2D-16, 4.0D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978254 2 Cl s 54 -1.762321 2 Cl s
52 -1.555113 2 Cl s 56 1.136889 2 Cl s
57 0.822007 2 Cl s 55 0.799418 2 Cl s
77 -0.600440 2 Cl dxx 80 -0.600145 2 Cl dyy
82 -0.600150 2 Cl dzz 83 -0.373473 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937613D+02
MO Center= -1.6D+00, 1.7D-17, 1.1D-17, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.240748 1 K s 40 -4.668898 1 K dxx
43 -4.678855 1 K dyy 45 -4.678855 1 K dzz
34 -3.819508 1 K dxx 37 -3.815642 1 K dyy
39 -3.815642 1 K dzz 4 -1.918237 1 K s
2 -1.846861 1 K s 5 -1.730489 1 K s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 19 20
overlap 1.000 0.744 1.000 1.000 0.744 0.996 1.000 1.000 1.000 0.998
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 30 29
overlap 1.000 0.999 0.997 1.000 0.990 1.000 0.990 0.999 0.994 0.994
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 33 34 36 38 37 39 40
overlap 1.000 0.999 0.978 0.999 1.000 1.000 0.980 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 47 44 41 43 46 45 50 48 49
overlap 0.977 0.721 0.744 0.999 0.990 0.744 0.735 0.996 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 55 56 57 58 59 60
overlap 0.977 0.999 0.999 0.996 1.000 1.000 0.999 1.000 0.999 0.846
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 69 68 70
overlap 0.846 1.000 1.000 1.000 1.000 1.000 0.983 0.971 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 0.989 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88
beta 81 82 83 84 85 86 87 88
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
center of mass
--------------
x = -0.02650498 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 722.131000945278 0.000000000000
0.000000000000 0.000000000000 722.131000945278
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -17.000000 36.000000
1 1 0 0 -2.603079 -2.365304 0.887864 -1.125639
1 0 1 0 -0.000000 0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -5.607707 -184.207714 -173.003808 351.603815
2 1 1 0 0.000000 -0.000000 0.000000 -0.000000
2 1 0 1 0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -15.788463 -8.477314 -7.311149 0.000000
2 0 1 1 0.775187 -0.005434 0.780620 0.000000
2 0 0 2 -15.147764 -8.481803 -6.665961 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.987248 0.000000 0.000000 0.000050 0.000000 0.000000
2 Cl 3.272474 0.000000 0.000000 -0.000050 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.99 |
----------------------------------------
| WALL | 0.01 | 1.16 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -1059.93691671 -4.5D-05 0.00005 0.00005 0.03173 0.05496 62.9
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 3.31250 -0.00005
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
Time after variat. SCF: 64.2
Time prior to 1st pass: 64.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253836
Stack Space remaining (MW): 62.26 62258348
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1059.9369168902 -1.11D+03 6.47D-06 6.32D-08 65.0
6.64D-06 6.17D-08
d= 0,ls=0.0,diis 2 -1059.9369169362 -4.60D-08 1.16D-06 1.13D-08 65.7
1.01D-06 9.41D-09
Total DFT energy = -1059.936916936193
One electron energy = -1555.277755205443
Coulomb energy = 505.317948336607
Exchange-Corr. energy = -61.516617492348
Nuclear repulsion energy = 51.539507424991
Numeric. integr. density = 34.999999963213
Total iterative time = 1.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300055D+02
MO Center= -1.6D+00, 3.1D-18, -6.5D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121119 1 K s 5 0.054344 1 K s
3 0.035871 1 K s 40 0.030323 1 K dxx
43 0.030344 1 K dyy 45 0.030344 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017700D+02
MO Center= 1.7D+00, 1.4D-17, 2.4D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653940 2 Cl s 52 0.411620 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342298D+01
MO Center= -1.6D+00, -6.5D-16, -2.2D-15, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560616 1 K s 3 0.528597 1 K s
2 -0.336805 1 K s 6 -0.223470 1 K s
5 0.172477 1 K s 1 -0.119986 1 K s
40 0.054736 1 K dxx 43 0.054813 1 K dyy
45 0.054812 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076857D+01
MO Center= -1.6D+00, -4.7D-16, -7.3D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761520 1 K pz 13 0.509290 1 K py
11 0.081882 1 K pz 21 0.064942 1 K pz
10 0.054761 1 K py 20 0.043432 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076854D+01
MO Center= -1.6D+00, -6.2D-17, -2.1D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761521 1 K py 14 -0.509290 1 K pz
10 0.081882 1 K py 20 0.064940 1 K py
11 -0.054761 1 K pz 21 -0.043431 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076840D+01
MO Center= -1.6D+00, 7.6D-16, 2.4D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916132 1 K px 9 0.098507 1 K px
19 0.078128 1 K px
Vector 7 Occ=1.000000D+00 E=-9.680136D+00
MO Center= 1.7D+00, -1.8D-14, -6.2D-15, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.612125 2 Cl s 54 0.501409 2 Cl s
53 -0.327394 2 Cl s 52 -0.121807 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.455580D+00
MO Center= 1.7D+00, 3.4D-14, 5.4D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025331 2 Cl pz 59 0.685712 2 Cl py
63 0.277248 2 Cl pz 62 0.185416 2 Cl py
70 0.044083 2 Cl pz 69 0.029481 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.432720D+00
MO Center= 1.7D+00, -6.6D-14, -1.3D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234112 2 Cl px 61 0.333563 2 Cl px
68 0.051755 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.431822D+00
MO Center= 1.7D+00, -2.3D-14, 1.4D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025887 2 Cl py 60 -0.686085 2 Cl pz
62 0.277274 2 Cl py 63 -0.185433 2 Cl pz
69 0.042947 2 Cl py 70 -0.028722 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.595312D+00
MO Center= -1.6D+00, -1.4D-13, -2.1D-13, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890304 1 K s 5 0.510773 1 K s
4 -0.430519 1 K s 3 -0.276600 1 K s
2 0.123016 1 K s 40 -0.066314 1 K dxx
43 -0.065711 1 K dyy 45 -0.065662 1 K dzz
1 0.041532 1 K s 34 -0.026955 1 K dxx
Vector 12 Occ=1.000000D+00 E=-1.014280D+00
MO Center= 1.7D+00, 9.7D-13, 9.4D-13, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.746406 2 Cl s 55 -0.416721 2 Cl s
57 0.329695 2 Cl s 54 -0.227868 2 Cl s
53 0.111622 2 Cl s 88 0.073072 2 Cl dzz
86 0.057810 2 Cl dyy 83 0.051929 2 Cl dxx
22 0.044681 1 K px 52 0.038930 2 Cl s
Vector 13 Occ=1.000000D+00 E=-9.619163D-01
MO Center= -1.6D+00, -5.2D-14, -8.0D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.452206 1 K pz 23 0.302424 1 K py
27 0.291882 1 K pz 14 -0.264857 1 K pz
21 0.218060 1 K pz 26 0.195203 1 K py
13 -0.177130 1 K py 20 0.145833 1 K py
11 -0.026364 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.616550D-01
MO Center= -1.6D+00, -8.2D-14, -1.2D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452354 1 K py 24 -0.302523 1 K pz
26 0.291721 1 K py 13 -0.264895 1 K py
20 0.218093 1 K py 27 -0.195095 1 K pz
14 0.177155 1 K pz 21 -0.145855 1 K pz
10 -0.026368 1 K py
Vector 15 Occ=1.000000D+00 E=-9.604842D-01
MO Center= -1.6D+00, -5.7D-14, -9.0D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.542342 1 K px 25 0.348601 1 K px
12 -0.317409 1 K px 19 0.261379 1 K px
56 -0.081741 2 Cl s 55 0.042997 2 Cl s
9 -0.031596 1 K px 57 -0.026203 2 Cl s
28 0.025465 1 K px
Vector 16 Occ=1.000000D+00 E=-5.724319D-01
MO Center= 1.7D+00, -1.8D-12, -2.7D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.505008 2 Cl pz 72 0.337735 2 Cl py
60 -0.305096 2 Cl pz 76 0.270549 2 Cl pz
70 0.230848 2 Cl pz 59 -0.204039 2 Cl py
75 0.180935 2 Cl py 69 0.154385 2 Cl py
63 -0.075429 2 Cl pz 62 -0.050445 2 Cl py
Vector 17 Occ=1.000000D+00 E=-5.261543D-01
MO Center= 1.7D+00, 2.1D-12, 2.0D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.574970 2 Cl px 74 0.362842 2 Cl px
58 -0.354498 2 Cl px 68 0.269244 2 Cl px
57 -0.087921 2 Cl s 61 -0.087189 2 Cl px
65 -0.081476 2 Cl px 56 0.070570 2 Cl s
7 -0.047184 1 K s 28 -0.045933 1 K px
Vector 18 Occ=1.000000D+00 E=-5.172359D-01
MO Center= 1.7D+00, -9.1D-13, 2.5D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.486343 2 Cl py 73 -0.325252 2 Cl pz
59 -0.298436 2 Cl py 75 0.294545 2 Cl py
69 0.227331 2 Cl py 60 0.199586 2 Cl pz
76 -0.196985 2 Cl pz 70 -0.152033 2 Cl pz
62 -0.073377 2 Cl py 63 0.049073 2 Cl pz
Vector 19 Occ=0.000000D+00 E=-2.094039D-01
MO Center= -1.7D+00, -9.5D-12, -1.5D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.633182 1 K s 6 -0.455507 1 K s
51 0.162778 1 K dzz 49 0.160202 1 K dyy
4 0.123574 1 K s 46 0.121424 1 K dxx
8 0.114293 1 K s 57 -0.107125 2 Cl s
5 -0.101576 1 K s 56 -0.085884 2 Cl s
Vector 20 Occ=0.000000D+00 E=-1.343333D-01
MO Center= -1.4D+00, -2.9D-11, -4.3D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.650157 1 K pz 29 0.436873 1 K py
33 0.210885 1 K pz 24 -0.154801 1 K pz
32 0.141733 1 K py 23 -0.104017 1 K py
73 -0.072246 2 Cl pz 48 0.063236 1 K dxz
14 0.061443 1 K pz 67 0.057660 2 Cl pz
Vector 21 Occ=0.000000D+00 E=-1.326469D-01
MO Center= -1.5D+00, -5.9D-12, -6.0D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.652682 1 K py 30 -0.438597 1 K pz
32 0.222366 1 K py 23 -0.155484 1 K py
33 -0.149400 1 K pz 24 0.104486 1 K pz
72 -0.067908 2 Cl py 13 0.061614 1 K py
20 -0.052670 1 K py 73 0.045649 2 Cl pz
Vector 22 Occ=0.000000D+00 E=-1.315948D-01
MO Center= -1.4D+00, 3.1D-11, 4.4D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.645810 1 K px 31 0.386703 1 K px
57 -0.272332 2 Cl s 46 -0.223951 1 K dxx
8 0.170249 1 K s 64 0.153730 2 Cl s
22 -0.152522 1 K px 56 -0.152628 2 Cl s
55 0.078521 2 Cl s 12 0.063860 1 K px
Vector 23 Occ=0.000000D+00 E=-1.043730D-01
MO Center= -1.5D+00, -1.7D-12, -2.5D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.970295 1 K dxz 47 0.649212 1 K dxy
36 0.355140 1 K dxz 42 0.346229 1 K dxz
67 0.296686 2 Cl pz 35 0.237622 1 K dxy
41 0.231660 1 K dxy 66 0.198566 2 Cl py
33 -0.127938 1 K pz 76 -0.117604 2 Cl pz
Vector 24 Occ=0.000000D+00 E=-1.022906D-01
MO Center= -1.4D+00, 8.1D-13, 1.5D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.979503 1 K dxy 48 -0.655410 1 K dxz
35 0.360847 1 K dxy 41 0.352702 1 K dxy
66 0.287060 2 Cl py 36 -0.241450 1 K dxz
42 -0.235999 1 K dxz 67 -0.192015 2 Cl pz
75 -0.132277 2 Cl py 32 -0.107828 1 K py
Vector 25 Occ=0.000000D+00 E=-9.739541D-02
MO Center= -1.5D+00, 4.7D-13, 8.3D-13, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.148699 1 K dyz 38 0.423402 1 K dyz
44 0.415388 1 K dyz 51 0.273133 1 K dzz
64 -0.229341 2 Cl s 57 0.197127 2 Cl s
49 -0.182270 1 K dyy 7 0.165669 1 K s
46 -0.128912 1 K dxx 39 0.106725 1 K dzz
Vector 26 Occ=0.000000D+00 E=-9.736912D-02
MO Center= -1.6D+00, 2.5D-12, 3.7D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.588214 1 K dyy 51 -0.589615 1 K dzz
50 0.468012 1 K dyz 37 0.216731 1 K dyy
39 -0.217431 1 K dzz 43 0.212686 1 K dyy
45 -0.213242 1 K dzz 38 0.172514 1 K dyz
44 0.169241 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.668929D-02
MO Center= -4.1D-01, 8.9D-12, 1.2D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.019971 2 Cl s 57 -0.868778 2 Cl s
7 -0.709336 1 K s 46 0.579405 1 K dxx
28 -0.328918 1 K px 50 0.259906 1 K dyz
49 -0.257811 1 K dyy 40 0.236666 1 K dxx
34 0.212291 1 K dxx 15 0.163131 1 K s
Vector 28 Occ=0.000000D+00 E=-7.789690D-02
MO Center= -1.9D+00, -2.0D-11, -2.8D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.503799 1 K s 8 -1.263360 1 K s
15 -0.572151 1 K s 46 0.278654 1 K dxx
28 0.260161 1 K px 6 -0.240779 1 K s
74 0.114270 2 Cl px 40 0.103756 1 K dxx
57 -0.101202 2 Cl s 71 0.096159 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.816812D-02
MO Center= -1.2D+00, 2.7D-11, 4.1D-11, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -0.646935 1 K pz 18 0.607930 1 K pz
29 -0.430477 1 K py 17 0.404503 1 K py
33 0.373350 1 K pz 32 0.248309 1 K py
67 0.199527 2 Cl pz 66 0.133071 2 Cl py
24 0.085386 1 K pz 48 -0.066131 1 K dxz
Vector 30 Occ=0.000000D+00 E=-5.740096D-02
MO Center= -1.3D+00, 3.0D-12, -7.2D-13, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.629881 1 K py 17 0.624869 1 K py
30 0.419105 1 K pz 18 -0.415789 1 K pz
32 0.363746 1 K py 33 -0.242150 1 K pz
66 0.158345 2 Cl py 67 -0.105049 2 Cl pz
23 0.084360 1 K py 24 -0.056130 1 K pz
Vector 31 Occ=0.000000D+00 E=-5.532472D-02
MO Center= -1.4D+00, 8.0D-13, 3.9D-12, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.824431 1 K px 28 -0.644225 1 K px
7 0.370141 1 K s 8 -0.351556 1 K s
65 0.229331 2 Cl px 31 0.227740 1 K px
57 0.218311 2 Cl s 74 -0.182651 2 Cl px
46 -0.179624 1 K dxx 71 -0.110737 2 Cl px
Vector 32 Occ=0.000000D+00 E=-3.752969D-02
MO Center= -8.5D-02, -5.0D-11, -7.0D-11, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.351073 1 K s 7 -2.893669 1 K s
15 -1.630223 1 K s 28 -0.761067 1 K px
64 0.660564 2 Cl s 57 -0.426426 2 Cl s
31 0.406125 1 K px 65 -0.342124 2 Cl px
16 -0.219568 1 K px 6 0.179414 1 K s
Vector 33 Occ=0.000000D+00 E=-3.094774D-02
MO Center= 1.0D+00, 3.7D-11, 5.5D-11, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.106362 2 Cl pz 66 0.743217 2 Cl py
18 -0.471868 1 K pz 30 -0.473192 1 K pz
48 -0.403460 1 K dxz 76 -0.359399 2 Cl pz
17 -0.316979 1 K py 29 -0.317901 1 K py
33 0.276174 1 K pz 47 -0.270985 1 K dxy
Vector 34 Occ=0.000000D+00 E=-2.814105D-02
MO Center= 1.1D+00, -9.6D-12, -7.2D-12, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.618772 1 K s 7 -1.447039 1 K s
64 -1.277797 2 Cl s 65 -1.053620 2 Cl px
57 0.854322 2 Cl s 31 0.516637 1 K px
74 0.452003 2 Cl px 46 0.340173 1 K dxx
16 0.311502 1 K px 15 -0.156103 1 K s
Vector 35 Occ=0.000000D+00 E=-2.680886D-02
MO Center= 9.3D-01, 2.4D-12, -1.2D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.054808 2 Cl py 67 -0.708355 2 Cl pz
29 -0.607248 1 K py 17 -0.566090 1 K py
32 0.509699 1 K py 30 0.407882 1 K pz
18 0.380297 1 K pz 75 -0.374468 2 Cl py
47 -0.356916 1 K dxy 33 -0.342445 1 K pz
Vector 36 Occ=0.000000D+00 E=-1.969479D-02
MO Center= -3.5D+00, 8.6D-11, 1.3D-10, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.068847 1 K px 28 -1.566279 1 K px
16 -1.040059 1 K px 8 -0.771556 1 K s
65 -0.489279 2 Cl px 15 0.458261 1 K s
7 0.274102 1 K s 57 0.200383 2 Cl s
22 0.136236 1 K px 64 -0.095914 2 Cl s
Vector 37 Occ=0.000000D+00 E=-1.896600D-02
MO Center= -1.7D+00, -8.4D-11, -1.3D-10, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.631241 1 K pz 32 1.084984 1 K py
18 -0.889059 1 K pz 30 -0.864340 1 K pz
17 -0.591535 1 K py 29 -0.575257 1 K py
67 -0.559331 2 Cl pz 66 -0.370716 2 Cl py
48 0.205354 1 K dxz 76 0.186470 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.799479D-02
MO Center= -1.4D+00, 5.5D-12, -3.4D-12, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.577829 1 K py 33 -1.048636 1 K pz
17 -0.819727 1 K py 29 -0.791965 1 K py
66 -0.727195 2 Cl py 18 0.544612 1 K pz
30 0.526011 1 K pz 67 0.484531 2 Cl pz
75 0.261892 2 Cl py 47 0.247125 1 K dxy
Vector 39 Occ=0.000000D+00 E= 9.412643D-03
MO Center= 1.2D+00, 2.4D-12, 5.2D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.261681 2 Cl s 65 -2.339595 2 Cl px
57 -2.243433 2 Cl s 8 -1.797204 1 K s
28 -1.621202 1 K px 7 -0.619927 1 K s
31 -0.618858 1 K px 15 0.546455 1 K s
46 -0.532015 1 K dxx 88 0.461886 2 Cl dzz
Vector 40 Occ=0.000000D+00 E= 1.080741D-01
MO Center= -1.7D+00, -2.0D-12, -2.9D-12, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.817746 1 K s 8 -5.357234 1 K s
49 -2.324895 1 K dyy 51 -2.324543 1 K dzz
46 -2.179253 1 K dxx 5 -1.186022 1 K s
6 0.953744 1 K s 43 -0.929804 1 K dyy
45 -0.930304 1 K dzz 15 0.854348 1 K s
Vector 41 Occ=0.000000D+00 E= 2.161937D-01
MO Center= 6.9D-01, -3.3D-12, -4.9D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.027099 2 Cl dxz 84 0.686898 2 Cl dxy
42 0.523210 1 K dxz 48 -0.475152 1 K dxz
36 0.349572 1 K dxz 41 0.349913 1 K dxy
47 -0.317772 1 K dxy 79 0.259548 2 Cl dxz
35 0.233788 1 K dxy 76 -0.174366 2 Cl pz
Vector 42 Occ=0.000000D+00 E= 2.299565D-01
MO Center= 1.4D+00, 3.8D-12, 6.1D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.213558 2 Cl dyz 7 -0.555674 1 K s
88 0.416078 2 Cl dzz 65 0.382741 2 Cl px
8 0.357553 1 K s 81 0.313569 2 Cl dyz
83 -0.310541 2 Cl dxx 51 0.304850 1 K dzz
28 0.275603 1 K px 40 0.265765 1 K dxx
Vector 43 Occ=0.000000D+00 E= 2.374253D-01
MO Center= 1.6D+00, 4.1D-12, 6.1D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.682604 2 Cl dyy 88 -0.682604 2 Cl dzz
87 0.564176 2 Cl dyz 80 0.175197 2 Cl dyy
82 -0.175197 2 Cl dzz 81 0.144801 2 Cl dyz
49 0.124730 1 K dyy 51 -0.124731 1 K dzz
43 -0.118561 1 K dyy 45 0.118561 1 K dzz
Vector 44 Occ=0.000000D+00 E= 2.398116D-01
MO Center= 2.3D-01, -4.1D-12, -5.4D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.901528 2 Cl dxy 47 -0.661629 1 K dxy
41 0.627021 1 K dxy 85 -0.602930 2 Cl dxz
48 0.442481 1 K dxz 35 0.420153 1 K dxy
42 -0.419335 1 K dxz 36 -0.280987 1 K dxz
78 0.221397 2 Cl dxy 66 0.215985 2 Cl py
Vector 45 Occ=0.000000D+00 E= 2.667757D-01
MO Center= 3.8D-01, -1.0D-12, -1.7D-12, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.054595 1 K s 57 0.669275 2 Cl s
49 -0.593317 1 K dyy 87 0.570173 2 Cl dyz
86 -0.529308 2 Cl dyy 40 -0.519463 1 K dxx
74 0.482190 2 Cl px 8 -0.475907 1 K s
65 -0.456861 2 Cl px 51 -0.450465 1 K dzz
Vector 46 Occ=0.000000D+00 E= 2.837348D-01
MO Center= -1.4D+00, 7.3D-13, 1.1D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.626873 1 K dyy 51 -0.626622 1 K dzz
50 0.519377 1 K dyz 43 -0.484880 1 K dyy
45 0.484874 1 K dzz 44 -0.401811 1 K dyz
37 -0.330415 1 K dyy 39 0.330350 1 K dzz
38 -0.273783 1 K dyz 86 -0.160967 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 2.843863D-01
MO Center= -1.3D+00, 2.4D-12, 3.4D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.216528 1 K dyz 44 -0.938737 1 K dyz
38 -0.640054 1 K dyz 87 -0.396930 2 Cl dyz
51 0.365566 1 K dzz 57 -0.238222 2 Cl s
7 -0.236797 1 K s 45 -0.198546 1 K dzz
43 0.190488 1 K dyy 86 0.182329 2 Cl dyy
Vector 48 Occ=0.000000D+00 E= 2.934199D-01
MO Center= 1.7D+00, 1.6D-11, 2.4D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.930873 2 Cl pz 67 -1.308378 2 Cl pz
75 1.292165 2 Cl py 66 -0.875531 2 Cl py
73 -0.827558 2 Cl pz 72 -0.553839 2 Cl py
33 0.225937 1 K pz 85 0.210712 2 Cl dxz
60 0.174487 2 Cl pz 32 0.151204 1 K py
Vector 49 Occ=0.000000D+00 E= 3.147619D-01
MO Center= 1.8D+00, -3.8D-11, 2.1D-11, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.917811 2 Cl py 76 -1.283468 2 Cl pz
66 -1.271042 2 Cl py 67 0.850673 2 Cl pz
72 -0.848855 2 Cl py 73 0.568058 2 Cl pz
84 0.239884 2 Cl dxy 32 0.214898 1 K py
59 0.176255 2 Cl py 85 -0.160513 2 Cl dxz
Vector 50 Occ=0.000000D+00 E= 3.171330D-01
MO Center= 1.7D+00, 1.1D-11, -6.5D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.339322 2 Cl px 65 -1.507829 2 Cl px
71 -0.973383 2 Cl px 7 -0.806774 1 K s
57 0.579322 2 Cl s 28 0.486494 1 K px
25 -0.472224 1 K px 31 -0.402728 1 K px
22 0.361343 1 K px 46 0.348266 1 K dxx
Vector 51 Occ=0.000000D+00 E= 3.322250D-01
MO Center= -6.3D-01, 8.0D-12, 1.2D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.151430 1 K dxz 47 0.770054 1 K dxy
42 -0.723811 1 K dxz 85 0.695012 2 Cl dxz
36 -0.503977 1 K dxz 41 -0.484070 1 K dxy
84 0.464814 2 Cl dxy 35 -0.337050 1 K dxy
76 -0.273756 2 Cl pz 79 0.194053 2 Cl dxz
Vector 52 Occ=0.000000D+00 E= 3.463392D-01
MO Center= -1.6D-01, 3.6D-13, 2.7D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.058127 1 K dxy 84 0.850623 2 Cl dxy
48 -0.707657 1 K dxz 41 -0.635025 1 K dxy
85 -0.568879 2 Cl dxz 35 -0.447323 1 K dxy
42 0.424693 1 K dxz 36 0.299162 1 K dxz
75 -0.279147 2 Cl py 78 0.228569 2 Cl dxy
Vector 53 Occ=0.000000D+00 E= 3.547322D-01
MO Center= 1.2D+00, -2.9D-12, -2.4D-12, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.370066 2 Cl s 56 -3.998852 2 Cl s
64 -2.979799 2 Cl s 83 -2.517029 2 Cl dxx
88 -2.250607 2 Cl dzz 86 -2.229442 2 Cl dyy
8 0.856253 1 K s 65 0.780712 2 Cl px
31 0.655150 1 K px 74 -0.501012 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.468428D-01
MO Center= -6.8D-01, 2.0D-12, 2.7D-12, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.166420 1 K s 28 1.820734 1 K px
57 -1.364692 2 Cl s 64 -1.364152 2 Cl s
46 1.057686 1 K dxx 49 -0.839710 1 K dyy
51 -0.837027 1 K dzz 74 0.739689 2 Cl px
65 0.727050 2 Cl px 86 0.667027 2 Cl dyy
Vector 55 Occ=0.000000D+00 E= 5.153113D-01
MO Center= -1.6D+00, 1.6D-13, 2.3D-13, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.517055 1 K pz 24 -1.098517 1 K pz
26 1.014309 1 K py 30 -0.864299 1 K pz
23 -0.734473 1 K py 29 -0.577878 1 K py
33 0.525594 1 K pz 32 0.351421 1 K py
14 0.181301 1 K pz 18 -0.160844 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.160416D-01
MO Center= -1.6D+00, 1.8D-15, -5.4D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.516498 1 K py 23 -1.097752 1 K py
27 -1.013936 1 K pz 29 -0.865205 1 K py
24 0.733962 1 K pz 30 0.578475 1 K pz
32 0.525678 1 K py 33 -0.351463 1 K pz
13 0.181167 1 K py 17 -0.160831 1 K py
Vector 57 Occ=0.000000D+00 E= 5.705694D-01
MO Center= -9.0D-01, 1.4D-12, 2.0D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.681759 1 K px 57 -1.394161 2 Cl s
22 -1.212736 1 K px 74 1.074976 2 Cl px
28 -0.872133 1 K px 65 -0.838758 2 Cl px
56 0.679268 2 Cl s 7 -0.646783 1 K s
64 0.442867 2 Cl s 71 -0.421465 2 Cl px
Vector 58 Occ=0.000000D+00 E= 8.993420D-01
MO Center= -1.6D+00, 2.2D-13, 3.3D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.047962 1 K s 7 -2.658162 1 K s
5 -2.095180 1 K s 40 -1.654322 1 K dxx
43 -1.625057 1 K dyy 45 -1.625159 1 K dzz
46 1.177263 1 K dxx 8 1.010411 1 K s
49 0.955488 1 K dyy 51 0.955349 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.488847D+00
MO Center= 1.6D+00, -2.6D-14, 1.9D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.155920 2 Cl s 86 -4.232752 2 Cl dyy
88 -4.245266 2 Cl dzz 83 -4.208348 2 Cl dxx
64 -1.615765 2 Cl s 55 -1.494537 2 Cl s
80 -0.757552 2 Cl dyy 77 -0.733210 2 Cl dxx
82 -0.733138 2 Cl dzz 56 -0.687152 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.765477D+00
MO Center= -1.6D+00, 3.2D-14, 4.9D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.002625 1 K dyz 38 1.868143 1 K dyz
50 0.613984 1 K dyz 43 -0.574220 1 K dyy
45 0.572494 1 K dzz 37 0.536114 1 K dyy
39 -0.533596 1 K dzz 49 0.176498 1 K dyy
51 -0.175071 1 K dzz 81 -0.041402 2 Cl dyz
Vector 61 Occ=0.000000D+00 E= 1.765478D+00
MO Center= -1.6D+00, 3.2D-14, 4.9D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.146700 1 K dyz 38 1.069695 1 K dyz
43 1.000201 1 K dyy 45 -1.002428 1 K dzz
37 -0.932446 1 K dyy 39 0.935701 1 K dzz
50 0.351568 1 K dyz 51 0.307914 1 K dzz
49 -0.306072 1 K dyy
Vector 62 Occ=0.000000D+00 E= 1.775484D+00
MO Center= -1.5D+00, 9.9D-14, 1.5D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.918903 1 K dxz 36 1.776536 1 K dxz
41 -1.283355 1 K dxy 35 1.188140 1 K dxy
48 0.625977 1 K dxz 47 0.418651 1 K dxy
79 0.186986 2 Cl dxz 78 0.125055 2 Cl dxy
73 0.055467 2 Cl pz 67 -0.052775 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.776455D+00
MO Center= -1.5D+00, 3.6D-14, 4.7D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.922610 1 K dxy 35 1.778922 1 K dxy
42 1.285833 1 K dxz 36 -1.189736 1 K dxz
47 0.629005 1 K dxy 48 -0.420676 1 K dxz
78 0.169350 2 Cl dxy 79 -0.113261 2 Cl dxz
66 -0.056043 2 Cl py 72 0.047324 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.829021D+00
MO Center= -1.3D+00, 9.8D-13, 1.4D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.455302 1 K dxx 57 -1.458174 2 Cl s
34 -1.170874 1 K dxx 64 0.695003 2 Cl s
7 -0.675046 1 K s 37 0.618875 1 K dyy
39 0.615821 1 K dzz 43 -0.558607 1 K dyy
45 -0.555221 1 K dzz 46 -0.539718 1 K dxx
Vector 65 Occ=0.000000D+00 E= 2.015251D+00
MO Center= 1.7D+00, -4.0D-12, -5.6D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.771052 2 Cl pz 70 1.635351 2 Cl pz
72 -1.184471 2 Cl py 69 1.093716 2 Cl py
76 1.080658 2 Cl pz 75 0.722735 2 Cl py
60 -0.640955 2 Cl pz 67 -0.521791 2 Cl pz
59 -0.428669 2 Cl py 66 -0.348967 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.059053D+00
MO Center= 1.7D+00, -2.5D-12, -2.0D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.765970 2 Cl py 69 1.636118 2 Cl py
73 1.181075 2 Cl pz 70 -1.094229 2 Cl pz
75 1.068974 2 Cl py 76 -0.714930 2 Cl pz
59 -0.641521 2 Cl py 66 -0.514968 2 Cl py
60 0.429046 2 Cl pz 67 0.344413 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.102803D+00
MO Center= 1.5D+00, 5.8D-12, 6.1D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.068705 2 Cl px 68 -1.863388 2 Cl px
57 1.419293 2 Cl s 74 -1.345167 2 Cl px
65 0.877208 2 Cl px 58 0.721619 2 Cl px
64 -0.549581 2 Cl s 83 -0.550647 2 Cl dxx
86 -0.392595 2 Cl dyy 7 0.381014 1 K s
Vector 68 Occ=0.000000D+00 E= 2.111220D+00
MO Center= 1.8D+00, -2.5D-12, -3.7D-12, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.703618 2 Cl dyz 87 -1.091193 2 Cl dyz
71 0.481118 2 Cl px 82 0.465603 2 Cl dzz
68 -0.428016 2 Cl px 74 -0.342051 2 Cl px
80 -0.238416 2 Cl dyy 86 0.226124 2 Cl dyy
88 -0.224811 2 Cl dzz 83 0.177061 2 Cl dxx
Vector 69 Occ=0.000000D+00 E= 2.113476D+00
MO Center= 1.7D+00, 3.0D-12, 4.1D-12, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.881778 2 Cl dyy 82 -0.881779 2 Cl dzz
81 0.728789 2 Cl dyz 86 -0.564685 2 Cl dyy
88 0.564684 2 Cl dzz 87 -0.466711 2 Cl dyz
43 -0.032830 1 K dyy 45 0.032830 1 K dzz
44 -0.027134 1 K dyz 37 0.025336 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.131611D+00
MO Center= 1.7D+00, 1.4D-12, 2.1D-12, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.574983 2 Cl dxz 78 1.053305 2 Cl dxy
85 -1.037695 2 Cl dxz 84 -0.693982 2 Cl dxy
42 0.288380 1 K dxz 48 -0.217989 1 K dxz
36 -0.215645 1 K dxz 41 0.192860 1 K dxy
47 -0.145785 1 K dxy 35 -0.144217 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.167007D+00
MO Center= 1.7D+00, -1.5D-12, -1.3D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.577858 2 Cl dxy 79 -1.055227 2 Cl dxz
84 -1.034285 2 Cl dxy 85 0.691701 2 Cl dxz
41 0.266351 1 K dxy 47 -0.209374 1 K dxy
35 -0.196061 1 K dxy 42 -0.178128 1 K dxz
48 0.140023 1 K dxz 36 0.131120 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.225439D+00
MO Center= 1.7D+00, 1.4D-13, -3.8D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.058377 2 Cl dxx 83 -0.715711 2 Cl dxx
80 -0.606446 2 Cl dyy 28 0.491070 1 K px
64 -0.490823 2 Cl s 86 0.487188 2 Cl dyy
82 -0.477526 2 Cl dzz 46 0.461336 1 K dxx
74 0.448983 2 Cl px 71 -0.424033 2 Cl px
Vector 73 Occ=0.000000D+00 E= 3.547282D+00
MO Center= -1.6D+00, -6.9D-14, -1.0D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100409 1 K pz 21 -1.823471 1 K pz
23 1.404741 1 K py 20 -1.219526 1 K py
27 -0.993575 1 K pz 26 -0.664497 1 K py
14 0.526232 1 K pz 13 0.351941 1 K py
30 0.301105 1 K pz 29 0.201377 1 K py
Vector 74 Occ=0.000000D+00 E= 3.547555D+00
MO Center= -1.6D+00, 6.5D-15, 4.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100485 1 K py 20 -1.823464 1 K py
24 -1.404791 1 K pz 21 1.219521 1 K pz
26 -0.993668 1 K py 27 0.664559 1 K pz
13 0.526216 1 K py 14 -0.351930 1 K pz
29 0.301134 1 K py 30 -0.201396 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.581597D+00
MO Center= -1.6D+00, 4.6D-14, 6.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.563871 1 K px 19 -2.199361 1 K px
25 -1.246132 1 K px 12 0.631239 1 K px
57 0.465535 2 Cl s 28 0.435739 1 K px
7 0.318211 1 K s 56 -0.248481 2 Cl s
74 -0.243121 2 Cl px 65 0.240595 2 Cl px
Vector 76 Occ=0.000000D+00 E= 4.232365D+00
MO Center= 1.7D+00, 6.8D-14, 7.5D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.441107 2 Cl s 56 7.380328 2 Cl s
6 -4.781750 1 K s 86 -3.685974 2 Cl dyy
88 -3.688740 2 Cl dzz 83 -3.662938 2 Cl dxx
55 -3.601311 2 Cl s 77 -3.140924 2 Cl dxx
80 -3.125159 2 Cl dyy 82 -3.122204 2 Cl dzz
Vector 77 Occ=0.000000D+00 E= 4.356629D+00
MO Center= -1.5D+00, 5.7D-14, 9.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.056423 1 K s 5 -23.117474 1 K s
40 -9.608788 1 K dxx 43 -9.572436 1 K dyy
45 -9.572411 1 K dzz 4 1.781995 1 K s
57 1.157059 2 Cl s 56 1.029619 2 Cl s
34 0.864819 1 K dxx 37 0.846333 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.405075D+01
MO Center= 1.7D+00, -1.5D-14, -1.5D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.069322 2 Cl s 57 3.662935 2 Cl s
54 -3.139367 2 Cl s 77 -2.532741 2 Cl dxx
80 -2.530842 2 Cl dyy 82 -2.530318 2 Cl dzz
83 -1.679685 2 Cl dxx 86 -1.683169 2 Cl dyy
88 -1.683390 2 Cl dzz 55 1.433954 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646198D+01
MO Center= -1.6D+00, 4.0D-16, 5.7D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.332914 1 K s 5 -18.650184 1 K s
4 5.951209 1 K s 40 -5.569456 1 K dxx
43 -5.563721 1 K dyy 45 -5.563720 1 K dzz
3 -3.127883 1 K s 34 1.790845 1 K dxx
37 1.788545 1 K dyy 39 1.788544 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.005597D+01
MO Center= -1.7D+00, 4.3D-15, 4.6D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.422707 1 K s 5 -48.805506 1 K s
40 -46.706552 1 K dxx 43 -46.772463 1 K dyy
45 -46.772468 1 K dzz 34 -26.270385 1 K dxx
37 -26.243824 1 K dyy 39 -26.243822 1 K dzz
3 -5.392122 1 K s 7 4.995229 1 K s
Vector 81 Occ=0.000000D+00 E= 2.554020D+01
MO Center= 1.7D+00, -6.2D-14, -9.4D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.857853 2 Cl pz 60 2.829049 2 Cl pz
70 -2.004852 2 Cl pz 62 1.911268 2 Cl py
59 1.892004 2 Cl py 69 -1.340800 2 Cl py
73 1.038548 2 Cl pz 72 0.694557 2 Cl py
76 -0.500187 2 Cl pz 75 -0.334513 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.557959D+01
MO Center= 1.7D+00, -9.2D-15, 7.6D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.857897 2 Cl py 59 2.829237 2 Cl py
69 -2.004897 2 Cl py 63 -1.911297 2 Cl pz
60 -1.892130 2 Cl pz 70 1.340830 2 Cl pz
72 1.038106 2 Cl py 73 -0.694262 2 Cl pz
75 -0.499704 2 Cl py 76 0.334191 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569242D+01
MO Center= 1.7D+00, -2.2D-14, -7.9D-15, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448353 2 Cl px 58 3.417335 2 Cl px
68 -2.439711 2 Cl px 6 -1.647373 1 K s
71 1.301072 2 Cl px 74 -0.701724 2 Cl px
57 0.477535 2 Cl s 43 0.408538 1 K dyy
45 0.408538 1 K dzz 40 0.371685 1 K dxx
Vector 84 Occ=0.000000D+00 E= 9.366997D+01
MO Center= -1.6D+00, 2.7D-17, 3.0D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929568 1 K pz 14 -0.640634 1 K pz
10 0.621700 1 K py 21 0.526892 1 K pz
13 -0.428459 1 K py 24 -0.384898 1 K pz
20 0.352388 1 K py 23 -0.257422 1 K py
27 0.159677 1 K pz 26 0.106793 1 K py
Vector 85 Occ=0.000000D+00 E= 9.366999D+01
MO Center= -1.6D+00, 9.8D-17, -5.6D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929568 1 K py 13 -0.640634 1 K py
11 -0.621700 1 K pz 20 0.526893 1 K py
14 0.428459 1 K pz 23 -0.384900 1 K py
21 -0.352389 1 K pz 24 0.257423 1 K pz
26 0.159678 1 K py 27 -0.106794 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.368933D+01
MO Center= -1.6D+00, 8.2D-17, 1.3D-16, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118383 1 K px 12 -0.771329 1 K px
19 0.637033 1 K px 22 -0.470088 1 K px
25 0.199829 1 K px 57 -0.084288 2 Cl s
28 -0.075036 1 K px 7 -0.053684 1 K s
6 -0.045859 1 K s 65 -0.038268 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208278D+02
MO Center= 1.7D+00, 3.7D-16, 3.3D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978244 2 Cl s 54 -1.762304 2 Cl s
52 -1.555118 2 Cl s 56 1.136879 2 Cl s
57 0.821651 2 Cl s 55 0.799436 2 Cl s
77 -0.600393 2 Cl dxx 80 -0.600094 2 Cl dyy
82 -0.600092 2 Cl dzz 83 -0.373376 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937614D+02
MO Center= -1.6D+00, 1.8D-17, 1.4D-17, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.242087 1 K s 40 -4.669237 1 K dxx
43 -4.679185 1 K dyy 45 -4.679185 1 K dzz
34 -3.819686 1 K dxx 37 -3.815822 1 K dyy
39 -3.815822 1 K dzz 4 -1.918239 1 K s
2 -1.846866 1 K s 5 -1.730850 1 K s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300055D+02
MO Center= -1.6D+00, 3.2D-18, -6.4D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121119 1 K s 5 0.054344 1 K s
3 0.035871 1 K s 40 0.030323 1 K dxx
43 0.030344 1 K dyy 45 0.030344 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017632D+02
MO Center= 1.7D+00, 4.5D-18, 1.4D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653937 2 Cl s 52 0.411650 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342298D+01
MO Center= -1.6D+00, -1.3D-15, -1.5D-15, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560615 1 K s 3 0.528597 1 K s
2 -0.336805 1 K s 6 -0.223477 1 K s
5 0.172480 1 K s 1 -0.119986 1 K s
40 0.054737 1 K dxx 43 0.054815 1 K dyy
45 0.054814 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076857D+01
MO Center= -1.6D+00, -9.7D-16, -1.5D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761518 1 K pz 13 0.509293 1 K py
11 0.081882 1 K pz 21 0.064942 1 K pz
10 0.054761 1 K py 20 0.043432 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076855D+01
MO Center= -1.6D+00, -2.1D-16, -8.8D-17, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761519 1 K py 14 -0.509293 1 K pz
10 0.081882 1 K py 20 0.064940 1 K py
11 -0.054761 1 K pz 21 -0.043431 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076841D+01
MO Center= -1.6D+00, 2.0D-15, 2.4D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916132 1 K px 9 0.098507 1 K px
19 0.078127 1 K px
Vector 7 Occ=1.000000D+00 E=-9.673462D+00
MO Center= 1.7D+00, -2.6D-14, -1.8D-14, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.613124 2 Cl s 54 0.500654 2 Cl s
53 -0.327306 2 Cl s 52 -0.121784 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.433241D+00
MO Center= 1.7D+00, 6.2D-14, 9.5D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025367 2 Cl pz 59 0.685738 2 Cl py
63 0.277318 2 Cl pz 62 0.185462 2 Cl py
70 0.044436 2 Cl pz 69 0.029718 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.428707D+00
MO Center= 1.7D+00, -8.5D-14, -1.6D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234232 2 Cl px 61 0.333658 2 Cl px
68 0.051736 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.427837D+00
MO Center= 1.7D+00, -2.4D-14, 1.3D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025988 2 Cl py 60 -0.686152 2 Cl pz
62 0.277354 2 Cl py 63 -0.185486 2 Cl pz
69 0.042927 2 Cl py 70 -0.028709 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.595330D+00
MO Center= -1.6D+00, -1.4D-13, -2.1D-13, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890430 1 K s 5 0.510736 1 K s
4 -0.430521 1 K s 3 -0.276604 1 K s
2 0.123016 1 K s 40 -0.066349 1 K dxx
43 -0.065744 1 K dyy 45 -0.065698 1 K dzz
1 0.041532 1 K s 34 -0.026967 1 K dxx
Vector 12 Occ=1.000000D+00 E=-9.658684D-01
MO Center= -1.0D-01, 5.1D-13, 5.0D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.475922 2 Cl s 22 0.398267 1 K px
55 -0.272206 2 Cl s 25 0.259348 1 K px
57 0.240956 2 Cl s 12 -0.234144 1 K px
19 0.192925 1 K px 54 -0.153126 2 Cl s
53 0.074507 2 Cl s 83 0.046112 2 Cl dxx
Vector 13 Occ=1.000000D+00 E=-9.619171D-01
MO Center= -1.6D+00, 2.8D-14, 3.9D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.452197 1 K pz 23 0.302419 1 K py
27 0.291884 1 K pz 14 -0.264857 1 K pz
21 0.218062 1 K pz 26 0.195206 1 K py
13 -0.177131 1 K py 20 0.145835 1 K py
11 -0.026364 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.616702D-01
MO Center= -1.6D+00, -8.5D-14, -1.3D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452358 1 K py 24 -0.302527 1 K pz
26 0.291712 1 K py 13 -0.264897 1 K py
20 0.218095 1 K py 27 -0.195091 1 K pz
14 0.177157 1 K pz 21 -0.145857 1 K pz
10 -0.026368 1 K py
Vector 15 Occ=1.000000D+00 E=-9.550388D-01
MO Center= 2.3D-01, 3.3D-13, 1.9D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.542507 2 Cl s 22 -0.370822 1 K px
55 -0.306296 2 Cl s 57 0.259553 2 Cl s
25 -0.235186 1 K px 12 0.216044 1 K px
19 -0.177810 1 K px 54 -0.171894 2 Cl s
53 0.083619 2 Cl s 83 0.047886 2 Cl dxx
Vector 16 Occ=1.000000D+00 E=-5.101172D-01
MO Center= 1.7D+00, 2.0D-12, 1.9D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.565256 2 Cl px 74 0.373087 2 Cl px
58 -0.350887 2 Cl px 68 0.267112 2 Cl px
57 -0.087222 2 Cl s 61 -0.085940 2 Cl px
65 -0.082168 2 Cl px 56 0.071938 2 Cl s
28 -0.050591 1 K px 7 -0.045587 1 K s
Vector 17 Occ=1.000000D+00 E=-5.010007D-01
MO Center= 1.7D+00, -9.7D-13, 2.0D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.478536 2 Cl py 73 -0.320031 2 Cl pz
75 0.304381 2 Cl py 59 -0.295721 2 Cl py
69 0.225843 2 Cl py 76 -0.203562 2 Cl pz
60 0.197770 2 Cl pz 70 -0.151038 2 Cl pz
62 -0.072412 2 Cl py 63 0.048427 2 Cl pz
Vector 18 Occ=0.000000D+00 E=-4.100696D-01
MO Center= 1.7D+00, -3.3D-12, -4.8D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.459701 2 Cl pz 76 0.330936 2 Cl pz
72 0.307435 2 Cl py 60 -0.284832 2 Cl pz
75 0.221319 2 Cl py 70 0.212956 2 Cl pz
59 -0.190488 2 Cl py 69 0.142419 2 Cl py
63 -0.069223 2 Cl pz 62 -0.046294 2 Cl py
Vector 19 Occ=0.000000D+00 E=-2.089995D-01
MO Center= -1.7D+00, -5.8D-12, -9.2D-12, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.640209 1 K s 6 -0.453909 1 K s
51 0.163439 1 K dzz 49 0.160299 1 K dyy
4 0.123620 1 K s 46 0.119726 1 K dxx
57 -0.117650 2 Cl s 8 0.112468 1 K s
5 -0.102825 1 K s 71 0.086666 2 Cl px
Vector 20 Occ=0.000000D+00 E=-1.329375D-01
MO Center= -1.5D+00, -1.7D-11, -2.6D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.665243 1 K pz 29 0.442407 1 K py
33 0.212945 1 K pz 24 -0.156702 1 K pz
32 0.141548 1 K py 23 -0.104205 1 K py
73 -0.074294 2 Cl pz 14 0.062197 1 K pz
76 -0.056660 2 Cl pz 21 -0.053214 1 K pz
Vector 21 Occ=0.000000D+00 E=-1.326163D-01
MO Center= -1.5D+00, -5.8D-12, -7.4D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654595 1 K py 30 -0.435229 1 K pz
32 0.224126 1 K py 23 -0.155925 1 K py
33 -0.149086 1 K pz 24 0.103679 1 K pz
72 -0.068690 2 Cl py 13 0.061792 1 K py
20 -0.052826 1 K py 75 -0.046847 2 Cl py
Vector 22 Occ=0.000000D+00 E=-1.306091D-01
MO Center= -1.5D+00, 1.9D-11, 2.7D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.665611 1 K px 31 0.392114 1 K px
57 -0.270086 2 Cl s 46 -0.238216 1 K dxx
8 0.180235 1 K s 22 -0.152232 1 K px
56 -0.133017 2 Cl s 64 0.101561 2 Cl s
55 0.072386 2 Cl s 40 -0.070850 1 K dxx
Vector 23 Occ=0.000000D+00 E=-1.024631D-01
MO Center= -1.4D+00, 3.3D-12, 5.0D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.987077 1 K dxz 47 0.661604 1 K dxy
36 0.362315 1 K dxz 42 0.353464 1 K dxz
67 0.275200 2 Cl pz 35 0.242850 1 K dxy
41 0.236919 1 K dxy 66 0.184517 2 Cl py
76 -0.143244 2 Cl pz 33 -0.109561 1 K pz
Vector 24 Occ=0.000000D+00 E=-1.022049D-01
MO Center= -1.4D+00, 8.5D-13, 1.5D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.980671 1 K dxy 48 -0.657354 1 K dxz
35 0.361180 1 K dxy 41 0.352896 1 K dxy
66 0.285828 2 Cl py 36 -0.242100 1 K dxz
42 -0.236546 1 K dxz 67 -0.191532 2 Cl pz
75 -0.136460 2 Cl py 32 -0.107383 1 K py
Vector 25 Occ=0.000000D+00 E=-9.741892D-02
MO Center= -1.6D+00, 1.7D-12, 2.7D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.180646 1 K dyz 38 0.435093 1 K dyz
44 0.426761 1 K dyz 51 0.239727 1 K dzz
49 -0.210525 1 K dyy 39 0.090298 1 K dzz
45 0.086873 1 K dzz 64 -0.083013 2 Cl s
37 -0.075630 1 K dyy 43 -0.075878 1 K dyy
Vector 26 Occ=0.000000D+00 E=-9.740422D-02
MO Center= -1.6D+00, 2.8D-12, 4.2D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.591771 1 K dyy 51 -0.592575 1 K dzz
50 0.451906 1 K dyz 37 0.218039 1 K dyy
39 -0.218444 1 K dzz 43 0.213915 1 K dyy
45 -0.214220 1 K dzz 38 0.166546 1 K dyz
44 0.163360 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.527773D-02
MO Center= -2.3D-01, 4.4D-12, 5.1D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.023718 2 Cl s 57 -0.925859 2 Cl s
7 -0.743939 1 K s 46 0.585881 1 K dxx
28 -0.320160 1 K px 40 0.239217 1 K dxx
49 -0.224889 1 K dyy 34 0.215124 1 K dxx
51 -0.186872 1 K dzz 15 0.181668 1 K s
Vector 28 Occ=0.000000D+00 E=-7.714496D-02
MO Center= -2.1D+00, -9.1D-12, -1.2D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.458806 1 K s 8 -1.229894 1 K s
15 -0.584818 1 K s 46 0.285322 1 K dxx
6 -0.237765 1 K s 28 0.228961 1 K px
57 -0.127242 2 Cl s 74 0.116919 2 Cl px
40 0.107382 1 K dxx 71 0.096025 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.748537D-02
MO Center= -1.3D+00, -6.8D-13, 2.2D-12, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.555416 1 K py 17 0.547525 1 K py
30 0.515699 1 K pz 18 -0.511913 1 K pz
32 0.321097 1 K py 33 -0.297014 1 K pz
66 0.140437 2 Cl py 67 -0.133965 2 Cl pz
23 0.074376 1 K py 24 -0.069007 1 K pz
Vector 30 Occ=0.000000D+00 E=-5.747253D-02
MO Center= -1.3D+00, 1.4D-11, 1.5D-11, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.552476 1 K pz 30 -0.545762 1 K pz
17 0.514074 1 K py 29 -0.511387 1 K py
33 0.310841 1 K pz 32 0.292403 1 K py
67 0.153455 2 Cl pz 66 0.140156 2 Cl py
24 0.072857 1 K pz 23 0.068320 1 K py
Vector 31 Occ=0.000000D+00 E=-5.498451D-02
MO Center= -1.3D+00, -6.8D-12, -8.4D-12, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.835651 1 K px 28 -0.632846 1 K px
7 0.363744 1 K s 8 -0.342273 1 K s
57 0.245449 2 Cl s 65 0.232719 2 Cl px
31 0.202974 1 K px 46 -0.194749 1 K dxx
74 -0.191446 2 Cl px 64 -0.112887 2 Cl s
Vector 32 Occ=0.000000D+00 E=-3.700205D-02
MO Center= -2.1D-01, -2.9D-11, -4.2D-11, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.467192 1 K s 7 -2.961272 1 K s
15 -1.640103 1 K s 28 -0.736151 1 K px
64 0.553490 2 Cl s 31 0.437160 1 K px
57 -0.367451 2 Cl s 65 -0.336947 2 Cl px
16 -0.208634 1 K px 6 0.180976 1 K s
Vector 33 Occ=0.000000D+00 E=-2.714772D-02
MO Center= 1.2D+00, -1.1D-10, -9.8D-11, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.452869 1 K s 7 -1.310305 1 K s
64 -1.273356 2 Cl s 65 -1.072981 2 Cl px
57 0.884281 2 Cl s 74 0.470666 2 Cl px
31 0.462084 1 K px 16 0.336817 1 K px
46 0.324518 1 K dxx 40 0.135616 1 K dxx
Vector 34 Occ=0.000000D+00 E=-2.690587D-02
MO Center= 9.1D-01, 2.9D-11, -1.9D-11, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.068901 2 Cl py 67 -0.685491 2 Cl pz
29 -0.622945 1 K py 17 -0.584138 1 K py
32 0.532468 1 K py 30 0.398823 1 K pz
75 -0.388513 2 Cl py 18 0.373598 1 K pz
47 -0.357062 1 K dxy 33 -0.340029 1 K pz
Vector 35 Occ=0.000000D+00 E=-2.666168D-02
MO Center= 8.2D-01, 1.1D-10, 1.7D-10, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.043307 2 Cl pz 66 0.668334 2 Cl py
30 -0.653865 1 K pz 18 -0.622663 1 K pz
33 0.603335 1 K pz 29 -0.419543 1 K py
17 -0.399889 1 K py 76 -0.393166 2 Cl pz
32 0.387951 1 K py 48 -0.336315 1 K dxz
Vector 36 Occ=0.000000D+00 E=-1.906100D-02
MO Center= -3.5D+00, 2.5D-11, 3.4D-11, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.090397 1 K px 28 -1.559068 1 K px
16 -1.033302 1 K px 8 -0.716998 1 K s
65 -0.472357 2 Cl px 15 0.447721 1 K s
57 0.261283 2 Cl s 7 0.255281 1 K s
64 -0.163509 2 Cl s 22 0.136401 1 K px
Vector 37 Occ=0.000000D+00 E=-1.798329D-02
MO Center= -1.4D+00, 1.8D-12, -9.7D-13, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.572227 1 K py 33 -1.046505 1 K pz
17 -0.813375 1 K py 29 -0.785810 1 K py
66 -0.742342 2 Cl py 18 0.541338 1 K pz
30 0.522938 1 K pz 67 0.494512 2 Cl pz
75 0.272446 2 Cl py 47 0.249534 1 K dxy
Vector 38 Occ=0.000000D+00 E=-1.712046D-02
MO Center= -1.3D+00, -1.8D-11, -2.7D-11, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.549913 1 K pz 32 1.032033 1 K py
67 -0.795490 2 Cl pz 18 -0.780602 1 K pz
30 -0.758710 1 K pz 66 -0.529303 2 Cl py
17 -0.519832 1 K py 29 -0.505314 1 K py
76 0.300138 2 Cl pz 48 0.260493 1 K dxz
Vector 39 Occ=0.000000D+00 E= 1.184722D-02
MO Center= 1.1D+00, -1.0D-11, -1.4D-11, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.338136 2 Cl s 65 -2.367642 2 Cl px
57 -2.335721 2 Cl s 8 -1.726556 1 K s
28 -1.676489 1 K px 7 -0.738321 1 K s
31 -0.584381 1 K px 46 -0.527245 1 K dxx
15 0.518241 1 K s 56 0.492546 2 Cl s
Vector 40 Occ=0.000000D+00 E= 1.082213D-01
MO Center= -1.7D+00, -3.4D-12, -4.8D-12, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.820130 1 K s 8 -5.376684 1 K s
49 -2.327656 1 K dyy 51 -2.327426 1 K dzz
46 -2.187016 1 K dxx 5 -1.188046 1 K s
6 0.957891 1 K s 43 -0.930330 1 K dyy
45 -0.930294 1 K dzz 15 0.858177 1 K s
Vector 41 Occ=0.000000D+00 E= 2.433030D-01
MO Center= 1.3D-01, -1.6D-13, 2.6D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.871767 2 Cl dxy 47 -0.697162 1 K dxy
41 0.647513 1 K dxy 85 -0.582926 2 Cl dxz
48 0.466165 1 K dxz 35 0.434163 1 K dxy
42 -0.432965 1 K dxz 36 -0.290307 1 K dxz
66 0.227141 2 Cl py 75 -0.211817 2 Cl py
Vector 42 Occ=0.000000D+00 E= 2.452690D-01
MO Center= 5.9D-02, -4.4D-13, -6.7D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.851364 2 Cl dxz 48 -0.721444 1 K dxz
42 0.661661 1 K dxz 84 0.569268 2 Cl dxy
47 -0.482406 1 K dxy 36 0.443562 1 K dxz
41 0.442431 1 K dxy 35 0.296596 1 K dxy
67 0.232243 2 Cl pz 76 -0.211872 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 2.704565D-01
MO Center= 2.2D-01, -1.3D-12, -1.9D-12, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.155951 1 K s 49 -0.632748 1 K dyy
57 0.628706 2 Cl s 40 -0.565851 1 K dxx
8 -0.512082 1 K s 51 -0.507767 1 K dzz
74 0.502227 2 Cl px 86 -0.496138 2 Cl dyy
65 -0.459553 2 Cl px 83 0.423187 2 Cl dxx
Vector 44 Occ=0.000000D+00 E= 2.742300D-01
MO Center= -4.9D-01, 3.4D-13, 5.3D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.514544 1 K dyy 51 -0.514404 1 K dzz
50 0.425512 1 K dyz 43 -0.413433 1 K dyy
45 0.413431 1 K dzz 86 0.399041 2 Cl dyy
88 -0.398946 2 Cl dzz 44 -0.341942 1 K dyz
87 0.329907 2 Cl dyz 37 -0.279158 1 K dyy
Vector 45 Occ=0.000000D+00 E= 2.761830D-01
MO Center= -7.9D-01, 6.3D-13, 1.1D-12, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.059768 1 K dyz 44 -0.844820 1 K dyz
87 0.584994 2 Cl dyz 38 -0.571452 1 K dyz
7 -0.442576 1 K s 51 0.434393 1 K dzz
88 0.266212 2 Cl dzz 40 0.210219 1 K dxx
57 -0.199514 2 Cl s 8 0.188393 1 K s
Vector 46 Occ=0.000000D+00 E= 2.960345D-01
MO Center= 6.4D-01, 2.5D-13, 4.5D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.580447 2 Cl dyy 88 -0.580442 2 Cl dzz
87 0.479838 2 Cl dyz 49 -0.379236 1 K dyy
51 0.379250 1 K dzz 50 -0.313468 1 K dyz
43 0.280009 1 K dyy 45 -0.280008 1 K dzz
44 0.231444 1 K dyz 37 0.193262 1 K dyy
Vector 47 Occ=0.000000D+00 E= 2.996978D-01
MO Center= 9.2D-01, -1.9D-13, -5.4D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.224117 2 Cl dyz 50 -0.647538 1 K dyz
44 0.471754 1 K dyz 38 0.326926 1 K dyz
81 0.308064 2 Cl dyz 88 0.279415 2 Cl dzz
86 -0.226524 2 Cl dyy 49 0.222629 1 K dyy
7 -0.188612 1 K s 43 -0.101114 1 K dyy
Vector 48 Occ=0.000000D+00 E= 3.186400D-01
MO Center= 1.8D+00, -4.2D-11, 2.8D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.917175 2 Cl py 76 -1.278279 2 Cl pz
66 -1.262931 2 Cl py 72 -0.857557 2 Cl py
67 0.842092 2 Cl pz 73 0.571725 2 Cl pz
84 0.241272 2 Cl dxy 32 0.213130 1 K py
59 0.177674 2 Cl py 85 -0.160844 2 Cl dxz
Vector 49 Occ=0.000000D+00 E= 3.206581D-01
MO Center= 1.7D+00, -1.9D-09, -2.9D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.356238 2 Cl px 65 -1.516174 2 Cl px
71 -0.985957 2 Cl px 7 -0.758616 1 K s
28 0.492946 1 K px 25 -0.480692 1 K px
57 0.452398 2 Cl s 31 -0.407157 1 K px
22 0.366857 1 K px 46 0.356377 1 K dxx
Vector 50 Occ=0.000000D+00 E= 3.208476D-01
MO Center= 1.8D+00, 1.9D-09, 2.9D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.911467 2 Cl pz 75 1.274412 2 Cl py
67 -1.252444 2 Cl pz 73 -0.876487 2 Cl pz
66 -0.834998 2 Cl py 72 -0.584422 2 Cl py
85 0.234278 2 Cl dxz 33 0.212093 1 K pz
60 0.183771 2 Cl pz 84 0.156222 2 Cl dxy
Vector 51 Occ=0.000000D+00 E= 3.494986D-01
MO Center= -5.9D-02, -2.7D-13, 4.9D-14, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.034638 1 K dxy 84 0.881890 2 Cl dxy
48 -0.691898 1 K dxz 41 -0.614660 1 K dxy
85 -0.589753 2 Cl dxz 35 -0.434236 1 K dxy
42 0.411045 1 K dxz 36 0.290389 1 K dxz
75 -0.271630 2 Cl py 78 0.235496 2 Cl dxy
Vector 52 Occ=0.000000D+00 E= 3.507696D-01
MO Center= 1.7D-02, -5.0D-12, -7.5D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.015832 1 K dxz 85 0.905988 2 Cl dxz
47 0.679318 1 K dxy 84 0.605861 2 Cl dxy
42 -0.600869 1 K dxz 36 -0.425157 1 K dxz
41 -0.401820 1 K dxy 35 -0.284315 1 K dxy
76 -0.252101 2 Cl pz 79 0.239506 2 Cl dxz
Vector 53 Occ=0.000000D+00 E= 3.626529D-01
MO Center= 1.2D+00, -3.9D-12, -2.6D-12, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.425773 2 Cl s 56 -4.000241 2 Cl s
64 -2.943577 2 Cl s 83 -2.550635 2 Cl dxx
86 -2.261802 2 Cl dyy 88 -2.266315 2 Cl dzz
8 0.850594 1 K s 65 0.742661 2 Cl px
31 0.647377 1 K px 74 -0.464752 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.528908D-01
MO Center= -6.1D-01, 1.1D-12, 1.4D-12, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.151648 1 K s 28 1.842209 1 K px
64 -1.367778 2 Cl s 57 -1.345431 2 Cl s
46 1.029719 1 K dxx 49 -0.818587 1 K dyy
51 -0.819370 1 K dzz 65 0.773722 2 Cl px
74 0.671662 2 Cl px 88 0.667806 2 Cl dzz
Vector 55 Occ=0.000000D+00 E= 5.154501D-01
MO Center= -1.6D+00, 1.7D-13, 2.6D-13, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.516256 1 K pz 24 -1.097734 1 K pz
26 1.013865 1 K py 30 -0.865369 1 K pz
23 -0.734014 1 K py 29 -0.578640 1 K py
33 0.526100 1 K pz 32 0.351783 1 K py
14 0.181132 1 K pz 18 -0.160967 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.160416D-01
MO Center= -1.6D+00, -1.8D-15, -6.1D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.516324 1 K py 23 -1.097600 1 K py
27 -1.013910 1 K pz 29 -0.865268 1 K py
24 0.733925 1 K pz 30 0.578573 1 K pz
32 0.525613 1 K py 33 -0.351458 1 K pz
13 0.181138 1 K py 17 -0.160816 1 K py
Vector 57 Occ=0.000000D+00 E= 5.734511D-01
MO Center= -8.4D-01, 5.4D-13, 6.7D-13, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.658783 1 K px 57 -1.544459 2 Cl s
22 -1.197342 1 K px 74 1.101067 2 Cl px
65 -0.824751 2 Cl px 28 -0.819667 1 K px
56 0.734520 2 Cl s 7 -0.598115 1 K s
88 0.456201 2 Cl dzz 86 0.452768 2 Cl dyy
Vector 58 Occ=0.000000D+00 E= 8.994353D-01
MO Center= -1.6D+00, 2.2D-13, 3.3D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.046960 1 K s 7 -2.655399 1 K s
5 -2.094965 1 K s 40 -1.654361 1 K dxx
43 -1.624608 1 K dyy 45 -1.624697 1 K dzz
46 1.179306 1 K dxx 8 1.010086 1 K s
49 0.954571 1 K dyy 51 0.954252 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.505036D+00
MO Center= 1.6D+00, -5.0D-13, -5.1D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.084994 2 Cl s 83 -4.205093 2 Cl dxx
86 -4.219214 2 Cl dyy 88 -4.220094 2 Cl dzz
64 -1.603818 2 Cl s 55 -1.501216 2 Cl s
80 -0.762340 2 Cl dyy 82 -0.760083 2 Cl dzz
77 -0.721071 2 Cl dxx 56 -0.632747 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.765483D+00
MO Center= -1.6D+00, 3.6D-14, 5.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.306274 1 K dyz 38 2.151378 1 K dyz
50 0.707113 1 K dyz 45 -0.043174 1 K dzz
81 -0.043076 2 Cl dyz 43 0.042427 1 K dyy
39 0.040702 1 K dzz 37 -0.039149 1 K dyy
Vector 61 Occ=0.000000D+00 E= 1.765484D+00
MO Center= -1.6D+00, 3.4D-14, 5.3D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.152998 1 K dyy 45 1.153273 1 K dzz
37 1.075399 1 K dyy 39 -1.075975 1 K dzz
49 0.353433 1 K dyy 51 -0.353681 1 K dzz
44 -0.085598 1 K dyz 38 0.079849 1 K dyz
50 0.026245 1 K dyz
Vector 62 Occ=0.000000D+00 E= 1.776052D+00
MO Center= -1.5D+00, 9.9D-14, 1.5D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.922419 1 K dxz 36 1.779052 1 K dxz
41 -1.285692 1 K dxy 35 1.189809 1 K dxy
48 0.628591 1 K dxz 47 0.420394 1 K dxy
79 0.169757 2 Cl dxz 78 0.113531 2 Cl dxy
67 -0.056642 2 Cl pz 73 0.045262 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.776475D+00
MO Center= -1.5D+00, 3.8D-14, 5.0D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.922967 1 K dxy 35 1.779205 1 K dxy
42 1.286058 1 K dxz 36 -1.189911 1 K dxz
47 0.629202 1 K dxy 48 -0.420803 1 K dxz
78 0.167501 2 Cl dxy 79 -0.112023 2 Cl dxz
66 -0.056547 2 Cl py 72 0.045779 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.830493D+00
MO Center= -1.3D+00, 1.0D-13, 1.3D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.593801 2 Cl s 40 1.459149 1 K dxx
34 -1.173156 1 K dxx 64 0.720442 2 Cl s
7 -0.678302 1 K s 37 0.618328 1 K dyy
39 0.617119 1 K dzz 86 0.563891 2 Cl dyy
88 0.564551 2 Cl dzz 43 -0.558840 1 K dyy
Vector 65 Occ=0.000000D+00 E= 2.067595D+00
MO Center= 1.7D+00, -1.9D-12, -2.4D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.758836 2 Cl pz 70 1.636329 2 Cl pz
72 -1.177307 2 Cl py 69 1.095302 2 Cl py
76 1.061481 2 Cl pz 75 0.710519 2 Cl py
60 -0.643424 2 Cl pz 67 -0.511241 2 Cl pz
59 -0.430685 2 Cl py 66 -0.342205 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.068238D+00
MO Center= 1.7D+00, -1.7D-12, -1.0D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.764004 2 Cl py 69 1.635648 2 Cl py
73 1.180761 2 Cl pz 70 -1.094847 2 Cl pz
75 1.065377 2 Cl py 76 -0.713126 2 Cl pz
59 -0.641391 2 Cl py 66 -0.512985 2 Cl py
60 0.429326 2 Cl pz 67 0.343376 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.111760D+00
MO Center= 1.5D+00, 3.1D-12, 3.0D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.123010 2 Cl px 68 -1.913281 2 Cl px
74 -1.383510 2 Cl px 57 1.356377 2 Cl s
65 0.882000 2 Cl px 58 0.741023 2 Cl px
64 -0.524667 2 Cl s 83 -0.501851 2 Cl dxx
7 0.374349 1 K s 40 -0.359210 1 K dxx
Vector 68 Occ=0.000000D+00 E= 2.147119D+00
MO Center= 1.7D+00, 1.8D-12, 2.2D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.882768 2 Cl dyy 82 -0.882767 2 Cl dzz
81 0.729624 2 Cl dyz 86 -0.560983 2 Cl dyy
88 0.560983 2 Cl dzz 87 -0.463663 2 Cl dyz
43 -0.030246 1 K dyy 45 0.030246 1 K dzz
Vector 69 Occ=0.000000D+00 E= 2.149218D+00
MO Center= 1.7D+00, 1.4D-12, 1.4D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.764704 2 Cl dyz 87 -1.121525 2 Cl dyz
82 0.385010 2 Cl dzz 80 -0.344271 2 Cl dyy
86 0.231686 2 Cl dyy 88 -0.231795 2 Cl dzz
44 -0.060185 1 K dyz 38 0.045773 1 K dyz
50 0.040327 1 K dyz 83 0.031731 2 Cl dxx
Vector 70 Occ=0.000000D+00 E= 2.164613D+00
MO Center= 1.7D+00, -1.3D-12, -1.9D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.578469 2 Cl dxz 78 1.055639 2 Cl dxy
85 -1.031483 2 Cl dxz 84 -0.689829 2 Cl dxy
42 0.266676 1 K dxz 48 -0.209177 1 K dxz
36 -0.196489 1 K dxz 41 0.178346 1 K dxy
47 -0.139892 1 K dxy 35 -0.131407 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.171006D+00
MO Center= 1.7D+00, -9.4D-13, -4.8D-13, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.578245 2 Cl dxy 79 -1.055489 2 Cl dxz
84 -1.033585 2 Cl dxy 85 0.691235 2 Cl dxz
41 0.264038 1 K dxy 47 -0.208442 1 K dxy
35 -0.194018 1 K dxy 42 -0.176582 1 K dxz
48 0.139401 1 K dxz 36 0.129754 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.235776D+00
MO Center= 1.7D+00, 5.7D-13, 3.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.088063 2 Cl dxx 83 -0.682284 2 Cl dxx
80 -0.548801 2 Cl dyy 82 -0.527682 2 Cl dzz
86 0.502565 2 Cl dyy 28 0.494460 1 K px
88 0.488650 2 Cl dzz 64 -0.479712 2 Cl s
46 0.464709 1 K dxx 74 0.456377 2 Cl px
Vector 73 Occ=0.000000D+00 E= 3.547270D+00
MO Center= -1.6D+00, -6.5D-14, -9.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100456 1 K pz 21 -1.823514 1 K pz
23 1.404665 1 K py 20 -1.219463 1 K py
27 -0.993597 1 K pz 26 -0.664461 1 K py
14 0.526245 1 K pz 13 0.351922 1 K py
30 0.301131 1 K pz 29 0.201380 1 K py
Vector 74 Occ=0.000000D+00 E= 3.547546D+00
MO Center= -1.6D+00, 1.1D-14, 2.5D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100536 1 K py 20 -1.823506 1 K py
24 -1.404719 1 K pz 21 1.219457 1 K pz
26 -0.993692 1 K py 27 0.664524 1 K pz
13 0.526228 1 K py 14 -0.351911 1 K pz
29 0.301139 1 K py 30 -0.201384 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.581678D+00
MO Center= -1.6D+00, 4.6D-14, 6.9D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.563986 1 K px 19 -2.199348 1 K px
25 -1.246303 1 K px 12 0.631222 1 K px
57 0.482407 2 Cl s 28 0.435503 1 K px
7 0.318222 1 K s 74 -0.243974 2 Cl px
65 0.241034 2 Cl px 56 -0.238199 2 Cl s
Vector 76 Occ=0.000000D+00 E= 4.253293D+00
MO Center= 1.6D+00, 5.9D-14, 6.2D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.376930 2 Cl s 56 7.349917 2 Cl s
6 -5.801827 1 K s 5 3.688439 1 K s
86 -3.660291 2 Cl dyy 88 -3.660577 2 Cl dzz
83 -3.638722 2 Cl dxx 55 -3.584153 2 Cl s
77 -3.123497 2 Cl dxx 80 -3.108916 2 Cl dyy
Vector 77 Occ=0.000000D+00 E= 4.357107D+00
MO Center= -1.5D+00, 5.1D-14, 8.9D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.906556 1 K s 5 -23.022218 1 K s
40 -9.570156 1 K dxx 43 -9.532002 1 K dyy
45 -9.531966 1 K dzz 4 1.774601 1 K s
57 1.391168 2 Cl s 56 1.238577 2 Cl s
34 0.862599 1 K dxx 37 0.843069 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.406797D+01
MO Center= 1.7D+00, -1.5D-14, -1.5D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.071670 2 Cl s 57 3.661911 2 Cl s
54 -3.138925 2 Cl s 77 -2.532998 2 Cl dxx
80 -2.531892 2 Cl dyy 82 -2.532330 2 Cl dzz
83 -1.679750 2 Cl dxx 86 -1.682942 2 Cl dyy
88 -1.682862 2 Cl dzz 55 1.433278 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646197D+01
MO Center= -1.6D+00, 3.5D-16, 5.9D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.333445 1 K s 5 -18.650316 1 K s
4 5.951206 1 K s 40 -5.569587 1 K dxx
43 -5.563851 1 K dyy 45 -5.563850 1 K dzz
3 -3.127898 1 K s 34 1.790771 1 K dxx
37 1.788470 1 K dyy 39 1.788469 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.005581D+01
MO Center= -1.7D+00, 4.1D-15, 6.2D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.422633 1 K s 5 -48.805424 1 K s
40 -46.706524 1 K dxx 43 -46.772444 1 K dyy
45 -46.772449 1 K dzz 34 -26.270399 1 K dxx
37 -26.243836 1 K dyy 39 -26.243833 1 K dzz
3 -5.392114 1 K s 7 4.995175 1 K s
Vector 81 Occ=0.000000D+00 E= 2.557219D+01
MO Center= 1.7D+00, -4.3D-14, -6.4D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.857992 2 Cl pz 60 2.829567 2 Cl pz
70 -2.005663 2 Cl pz 62 1.911362 2 Cl py
59 1.892352 2 Cl py 69 -1.341343 2 Cl py
73 1.038331 2 Cl pz 72 0.694413 2 Cl py
76 -0.499787 2 Cl pz 75 -0.334247 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.558545D+01
MO Center= 1.7D+00, -9.0D-15, 7.3D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.857930 2 Cl py 59 2.829358 2 Cl py
69 -2.005126 2 Cl py 63 -1.911320 2 Cl pz
60 -1.892212 2 Cl pz 70 1.340984 2 Cl pz
72 1.038079 2 Cl py 73 -0.694244 2 Cl pz
75 -0.499626 2 Cl py 76 0.334139 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569829D+01
MO Center= 1.7D+00, -3.8D-14, -3.3D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448393 2 Cl px 58 3.417482 2 Cl px
68 -2.439985 2 Cl px 6 -1.642472 1 K s
71 1.301036 2 Cl px 74 -0.701629 2 Cl px
57 0.477576 2 Cl s 43 0.407328 1 K dyy
45 0.407328 1 K dzz 40 0.370480 1 K dxx
Vector 84 Occ=0.000000D+00 E= 9.366997D+01
MO Center= -1.6D+00, 5.3D-17, 6.9D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929570 1 K pz 14 -0.640635 1 K pz
10 0.621697 1 K py 21 0.526893 1 K pz
13 -0.428457 1 K py 24 -0.384899 1 K pz
20 0.352387 1 K py 23 -0.257421 1 K py
27 0.159678 1 K pz 26 0.106793 1 K py
Vector 85 Occ=0.000000D+00 E= 9.366998D+01
MO Center= -1.6D+00, 9.6D-17, -5.5D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929570 1 K py 13 -0.640635 1 K py
11 -0.621697 1 K pz 20 0.526894 1 K py
14 0.428457 1 K pz 23 -0.384900 1 K py
21 -0.352387 1 K pz 24 0.257422 1 K pz
26 0.159678 1 K py 27 -0.106793 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.368932D+01
MO Center= -1.6D+00, 6.8D-17, 9.5D-17, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118383 1 K px 12 -0.771329 1 K px
19 0.637033 1 K px 22 -0.470088 1 K px
25 0.199829 1 K px 57 -0.084292 2 Cl s
28 -0.075036 1 K px 7 -0.053685 1 K s
6 -0.045884 1 K s 65 -0.038269 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208342D+02
MO Center= 1.7D+00, 3.8D-16, 3.5D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978253 2 Cl s 54 -1.762315 2 Cl s
52 -1.555113 2 Cl s 56 1.136923 2 Cl s
57 0.821647 2 Cl s 55 0.799446 2 Cl s
77 -0.600409 2 Cl dxx 80 -0.600117 2 Cl dyy
82 -0.600123 2 Cl dzz 83 -0.373379 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937614D+02
MO Center= -1.6D+00, 1.9D-17, 1.5D-17, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.242074 1 K s 40 -4.669233 1 K dxx
43 -4.679182 1 K dyy 45 -4.679182 1 K dzz
34 -3.819684 1 K dxx 37 -3.815821 1 K dyy
39 -3.815821 1 K dzz 4 -1.918239 1 K s
2 -1.846866 1 K s 5 -1.730847 1 K s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 19 20
overlap 1.000 0.737 1.000 1.000 0.737 0.996 1.000 1.000 1.000 0.998
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 30 29
overlap 1.000 0.999 0.997 1.000 0.989 1.000 0.988 0.999 0.986 0.987
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 33 34 36 38 37 39 40
overlap 1.000 0.999 0.978 0.999 1.000 1.000 0.980 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 47 44 41 43 46 45 50 48 49
overlap 0.976 0.723 0.741 0.999 0.988 0.741 0.738 0.996 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 55 56 57 58 59 60
overlap 0.977 0.999 0.999 0.996 1.000 1.000 0.999 1.000 0.999 0.849
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 69 68 70
overlap 0.849 1.000 1.000 1.000 1.000 1.000 0.984 0.972 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 0.989 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88
beta 81 82 83 84 85 86 87 88
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
center of mass
--------------
x = -0.02670261 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 723.819744257222 0.000000000000
0.000000000000 0.000000000000 723.819744257222
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -17.000000 36.000000
1 1 0 0 -2.607336 -2.365649 0.891267 -1.132954
1 0 1 0 -0.000000 0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -5.585609 -184.620113 -173.391933 352.426437
2 1 1 0 0.000000 -0.000000 0.000000 -0.000000
2 1 0 1 0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -15.788738 -8.477453 -7.311286 0.000000
2 0 1 1 0.775221 -0.005426 0.780646 0.000000
2 0 0 2 -15.148011 -8.481935 -6.666076 0.000000
Line search:
step= 1.00 grad=-3.6D-07 hess= 1.4D-07 energy= -1059.936917 mode=accept
new step= 1.00 predicted energy= -1059.936917
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 K 19.0000 -1.58271892 0.00000000 0.00000000
2 Cl 17.0000 1.73365448 0.00000000 0.00000000
Atomic Mass
-----------
K 38.963710
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 51.5395074250
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.1329538453 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
Time after variat. SCF: 67.8
Time prior to 1st pass: 67.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253836
Stack Space remaining (MW): 62.26 62258348
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1059.9369169409 -1.11D+03 5.44D-07 1.26D-09 68.6
4.97D-07 1.08D-09
d= 0,ls=0.0,diis 2 -1059.9369169413 -3.29D-10 2.10D-07 6.51D-10 69.3
1.83D-07 5.42D-10
Total DFT energy = -1059.936916941270
One electron energy = -1555.277999364882
Coulomb energy = 505.318206716990
Exchange-Corr. energy = -61.516631718369
Nuclear repulsion energy = 51.539507424991
Numeric. integr. density = 34.999999963213
Total iterative time = 1.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300055D+02
MO Center= -1.6D+00, 2.7D-18, -7.1D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121119 1 K s 5 0.054344 1 K s
3 0.035871 1 K s 40 0.030323 1 K dxx
43 0.030344 1 K dyy 45 0.030344 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017700D+02
MO Center= 1.7D+00, 2.3D-17, 3.1D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653940 2 Cl s 52 0.411620 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342298D+01
MO Center= -1.6D+00, -1.6D-15, -3.1D-15, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560616 1 K s 3 0.528597 1 K s
2 -0.336805 1 K s 6 -0.223470 1 K s
5 0.172477 1 K s 1 -0.119986 1 K s
40 0.054736 1 K dxx 43 0.054813 1 K dyy
45 0.054812 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076857D+01
MO Center= -1.6D+00, -8.2D-18, -3.2D-17, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761520 1 K pz 13 0.509290 1 K py
11 0.081882 1 K pz 21 0.064942 1 K pz
10 0.054761 1 K py 20 0.043432 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076855D+01
MO Center= -1.6D+00, -6.1D-16, 1.6D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761521 1 K py 14 -0.509290 1 K pz
10 0.081882 1 K py 20 0.064940 1 K py
11 -0.054761 1 K pz 21 -0.043431 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076840D+01
MO Center= -1.6D+00, 1.7D-15, 2.2D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916132 1 K px 9 0.098507 1 K px
19 0.078128 1 K px
Vector 7 Occ=1.000000D+00 E=-9.680125D+00
MO Center= 1.7D+00, -1.5D-14, -1.3D-15, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.612125 2 Cl s 54 0.501409 2 Cl s
53 -0.327394 2 Cl s 52 -0.121807 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.455568D+00
MO Center= 1.7D+00, 3.3D-14, 5.3D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025330 2 Cl pz 59 0.685712 2 Cl py
63 0.277248 2 Cl pz 62 0.185416 2 Cl py
70 0.044083 2 Cl pz 69 0.029481 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.432708D+00
MO Center= 1.7D+00, -6.8D-14, -1.4D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234112 2 Cl px 61 0.333563 2 Cl px
68 0.051755 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.431809D+00
MO Center= 1.7D+00, -2.4D-14, 1.5D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025887 2 Cl py 60 -0.686085 2 Cl pz
62 0.277274 2 Cl py 63 -0.185433 2 Cl pz
69 0.042947 2 Cl py 70 -0.028722 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.595312D+00
MO Center= -1.6D+00, -1.5D-13, -2.2D-13, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890304 1 K s 5 0.510773 1 K s
4 -0.430519 1 K s 3 -0.276600 1 K s
2 0.123016 1 K s 40 -0.066315 1 K dxx
43 -0.065711 1 K dyy 45 -0.065662 1 K dzz
1 0.041532 1 K s 34 -0.026955 1 K dxx
Vector 12 Occ=1.000000D+00 E=-1.014274D+00
MO Center= 1.7D+00, 1.0D-12, 1.0D-12, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.746405 2 Cl s 55 -0.416721 2 Cl s
57 0.329696 2 Cl s 54 -0.227868 2 Cl s
53 0.111622 2 Cl s 88 0.073072 2 Cl dzz
86 0.057810 2 Cl dyy 83 0.051929 2 Cl dxx
22 0.044684 1 K px 52 0.038930 2 Cl s
Vector 13 Occ=1.000000D+00 E=-9.619168D-01
MO Center= -1.6D+00, -6.0D-14, -9.2D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.452207 1 K pz 23 0.302425 1 K py
27 0.291882 1 K pz 14 -0.264858 1 K pz
21 0.218060 1 K pz 26 0.195203 1 K py
13 -0.177130 1 K py 20 0.145833 1 K py
11 -0.026364 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.616555D-01
MO Center= -1.6D+00, -8.9D-14, -1.4D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452355 1 K py 24 -0.302524 1 K pz
26 0.291720 1 K py 13 -0.264895 1 K py
20 0.218093 1 K py 27 -0.195095 1 K pz
14 0.177155 1 K pz 21 -0.145855 1 K pz
10 -0.026368 1 K py
Vector 15 Occ=1.000000D+00 E=-9.604845D-01
MO Center= -1.6D+00, -6.4D-14, -9.8D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.542342 1 K px 25 0.348600 1 K px
12 -0.317409 1 K px 19 0.261379 1 K px
56 -0.081743 2 Cl s 55 0.042999 2 Cl s
9 -0.031596 1 K px 57 -0.026206 2 Cl s
28 0.025464 1 K px
Vector 16 Occ=1.000000D+00 E=-5.724272D-01
MO Center= 1.7D+00, -1.8D-12, -2.7D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.505007 2 Cl pz 72 0.337735 2 Cl py
60 -0.305095 2 Cl pz 76 0.270551 2 Cl pz
70 0.230847 2 Cl pz 59 -0.204039 2 Cl py
75 0.180936 2 Cl py 69 0.154384 2 Cl py
63 -0.075429 2 Cl pz 62 -0.050445 2 Cl py
Vector 17 Occ=1.000000D+00 E=-5.261508D-01
MO Center= 1.7D+00, 2.1D-12, 2.0D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.574969 2 Cl px 74 0.362845 2 Cl px
58 -0.354498 2 Cl px 68 0.269243 2 Cl px
57 -0.087924 2 Cl s 61 -0.087189 2 Cl px
65 -0.081470 2 Cl px 56 0.070559 2 Cl s
7 -0.047178 1 K s 28 -0.045928 1 K px
Vector 18 Occ=1.000000D+00 E=-5.172314D-01
MO Center= 1.7D+00, -8.8D-13, 2.9D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.486342 2 Cl py 73 -0.325251 2 Cl pz
59 -0.298436 2 Cl py 75 0.294546 2 Cl py
69 0.227330 2 Cl py 60 0.199585 2 Cl pz
76 -0.196986 2 Cl pz 70 -0.152032 2 Cl pz
62 -0.073377 2 Cl py 63 0.049073 2 Cl pz
Vector 19 Occ=0.000000D+00 E=-2.094029D-01
MO Center= -1.7D+00, -1.1D-11, -1.6D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.633178 1 K s 6 -0.455505 1 K s
51 0.162780 1 K dzz 49 0.160204 1 K dyy
4 0.123574 1 K s 46 0.121422 1 K dxx
8 0.114293 1 K s 57 -0.107133 2 Cl s
5 -0.101576 1 K s 56 -0.085879 2 Cl s
Vector 20 Occ=0.000000D+00 E=-1.343323D-01
MO Center= -1.4D+00, -3.1D-11, -4.6D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.650143 1 K pz 29 0.436891 1 K py
33 0.210881 1 K pz 24 -0.154798 1 K pz
32 0.141740 1 K py 23 -0.104022 1 K py
73 -0.072243 2 Cl pz 48 0.063221 1 K dxz
14 0.061441 1 K pz 67 0.057664 2 Cl pz
Vector 21 Occ=0.000000D+00 E=-1.326459D-01
MO Center= -1.5D+00, -7.9D-12, -5.8D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.652667 1 K py 30 -0.438616 1 K pz
32 0.222362 1 K py 23 -0.155482 1 K py
33 -0.149406 1 K pz 24 0.104491 1 K pz
72 -0.067904 2 Cl py 13 0.061612 1 K py
20 -0.052669 1 K py 73 0.045651 2 Cl pz
Vector 22 Occ=0.000000D+00 E=-1.315941D-01
MO Center= -1.4D+00, 3.5D-11, 4.6D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.645801 1 K px 31 0.386708 1 K px
57 -0.272351 2 Cl s 46 -0.223957 1 K dxx
8 0.170265 1 K s 64 0.153736 2 Cl s
22 -0.152520 1 K px 56 -0.152621 2 Cl s
55 0.078521 2 Cl s 12 0.063860 1 K px
Vector 23 Occ=0.000000D+00 E=-1.043724D-01
MO Center= -1.5D+00, -1.7D-12, -2.6D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.970291 1 K dxz 47 0.649211 1 K dxy
36 0.355141 1 K dxz 42 0.346231 1 K dxz
67 0.296691 2 Cl pz 35 0.237623 1 K dxy
41 0.231662 1 K dxy 66 0.198570 2 Cl py
33 -0.127927 1 K pz 76 -0.117607 2 Cl pz
Vector 24 Occ=0.000000D+00 E=-1.022899D-01
MO Center= -1.4D+00, 9.0D-13, 1.7D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.979499 1 K dxy 48 -0.655409 1 K dxz
35 0.360848 1 K dxy 41 0.352704 1 K dxy
66 0.287064 2 Cl py 36 -0.241451 1 K dxz
42 -0.236001 1 K dxz 67 -0.192018 2 Cl pz
75 -0.132280 2 Cl py 32 -0.107816 1 K py
Vector 25 Occ=0.000000D+00 E=-9.739517D-02
MO Center= -1.5D+00, 5.1D-13, 8.7D-13, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.148731 1 K dyz 38 0.423416 1 K dyz
44 0.415402 1 K dyz 51 0.273111 1 K dzz
64 -0.229210 2 Cl s 57 0.197018 2 Cl s
49 -0.182303 1 K dyy 7 0.165582 1 K s
46 -0.128833 1 K dxx 39 0.106714 1 K dzz
Vector 26 Occ=0.000000D+00 E=-9.736890D-02
MO Center= -1.6D+00, 2.8D-12, 4.0D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.588214 1 K dyy 51 -0.589614 1 K dzz
50 0.468009 1 K dyz 37 0.216732 1 K dyy
39 -0.217431 1 K dzz 43 0.212687 1 K dyy
45 -0.213243 1 K dzz 38 0.172514 1 K dyz
44 0.169241 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.668865D-02
MO Center= -4.1D-01, 9.6D-12, 1.3D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.020007 2 Cl s 57 -0.868820 2 Cl s
7 -0.709379 1 K s 46 0.579407 1 K dxx
28 -0.328943 1 K px 50 0.259756 1 K dyz
49 -0.257785 1 K dyy 40 0.236667 1 K dxx
34 0.212294 1 K dxx 15 0.163147 1 K s
Vector 28 Occ=0.000000D+00 E=-7.789581D-02
MO Center= -1.9D+00, -2.1D-11, -3.0D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.503745 1 K s 8 -1.263310 1 K s
15 -0.572163 1 K s 46 0.278671 1 K dxx
28 0.260138 1 K px 6 -0.240781 1 K s
74 0.114270 2 Cl px 40 0.103765 1 K dxx
57 -0.101216 2 Cl s 71 0.096157 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.816763D-02
MO Center= -1.2D+00, 2.9D-11, 4.4D-11, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -0.646929 1 K pz 18 0.607942 1 K pz
29 -0.430467 1 K py 17 0.404506 1 K py
33 0.373333 1 K pz 32 0.248294 1 K py
67 0.199536 2 Cl pz 66 0.133077 2 Cl py
24 0.085385 1 K pz 48 -0.066142 1 K dxz
Vector 30 Occ=0.000000D+00 E=-5.740037D-02
MO Center= -1.3D+00, 3.0D-12, -6.0D-13, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.629872 1 K py 17 0.624883 1 K py
30 0.419093 1 K pz 18 -0.415793 1 K pz
32 0.363726 1 K py 33 -0.242134 1 K pz
66 0.158352 2 Cl py 67 -0.105050 2 Cl pz
23 0.084360 1 K py 24 -0.056130 1 K pz
Vector 31 Occ=0.000000D+00 E=-5.532419D-02
MO Center= -1.4D+00, 1.5D-12, 5.0D-12, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.824447 1 K px 28 -0.644208 1 K px
7 0.370131 1 K s 8 -0.351552 1 K s
65 0.229337 2 Cl px 31 0.227697 1 K px
57 0.218325 2 Cl s 74 -0.182657 2 Cl px
46 -0.179640 1 K dxx 71 -0.110739 2 Cl px
Vector 32 Occ=0.000000D+00 E=-3.752944D-02
MO Center= -8.5D-02, -5.3D-11, -7.4D-11, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.351064 1 K s 7 -2.893652 1 K s
15 -1.630217 1 K s 28 -0.761071 1 K px
64 0.660561 2 Cl s 57 -0.426425 2 Cl s
31 0.406126 1 K px 65 -0.342104 2 Cl px
16 -0.219574 1 K px 6 0.179420 1 K s
Vector 33 Occ=0.000000D+00 E=-3.094795D-02
MO Center= 1.0D+00, 4.1D-11, 6.1D-11, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.106358 2 Cl pz 66 0.743233 2 Cl py
18 -0.471862 1 K pz 30 -0.473185 1 K pz
48 -0.403460 1 K dxz 76 -0.359402 2 Cl pz
17 -0.316985 1 K py 29 -0.317907 1 K py
33 0.276162 1 K pz 47 -0.270992 1 K dxy
Vector 34 Occ=0.000000D+00 E=-2.814154D-02
MO Center= 1.1D+00, -1.1D-11, -9.1D-12, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.618779 1 K s 7 -1.447056 1 K s
64 -1.277736 2 Cl s 65 -1.053648 2 Cl px
57 0.854260 2 Cl s 31 0.516636 1 K px
74 0.452000 2 Cl px 46 0.340158 1 K dxx
16 0.311507 1 K px 15 -0.156108 1 K s
Vector 35 Occ=0.000000D+00 E=-2.680907D-02
MO Center= 9.3D-01, 2.5D-12, -1.2D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.054818 2 Cl py 67 -0.708381 2 Cl pz
29 -0.607230 1 K py 17 -0.566067 1 K py
32 0.509661 1 K py 30 0.407878 1 K pz
18 0.380289 1 K pz 75 -0.374477 2 Cl py
47 -0.356921 1 K dxy 33 -0.342424 1 K pz
Vector 36 Occ=0.000000D+00 E=-1.969406D-02
MO Center= -3.5D+00, 9.8D-11, 1.5D-10, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.068848 1 K px 28 -1.566290 1 K px
16 -1.040045 1 K px 8 -0.771580 1 K s
65 -0.489275 2 Cl px 15 0.458270 1 K s
7 0.274127 1 K s 57 0.200387 2 Cl s
22 0.136238 1 K px 64 -0.095916 2 Cl s
Vector 37 Occ=0.000000D+00 E=-1.896531D-02
MO Center= -1.7D+00, -9.5D-11, -1.4D-10, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.631262 1 K pz 32 1.084966 1 K py
18 -0.889062 1 K pz 30 -0.864355 1 K pz
17 -0.591520 1 K py 29 -0.575251 1 K py
67 -0.559333 2 Cl pz 66 -0.370704 2 Cl py
48 0.205350 1 K dxz 76 0.186472 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.799411D-02
MO Center= -1.4D+00, 4.9D-12, -3.0D-12, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.577861 1 K py 33 -1.048624 1 K pz
17 -0.819740 1 K py 29 -0.791992 1 K py
66 -0.727178 2 Cl py 18 0.544603 1 K pz
30 0.526011 1 K pz 67 0.484508 2 Cl pz
75 0.261887 2 Cl py 47 0.247115 1 K dxy
Vector 39 Occ=0.000000D+00 E= 9.414114D-03
MO Center= 1.2D+00, 2.9D-12, 6.0D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.261713 2 Cl s 65 -2.339591 2 Cl px
57 -2.243470 2 Cl s 8 -1.797212 1 K s
28 -1.621200 1 K px 7 -0.619924 1 K s
31 -0.618868 1 K px 15 0.546448 1 K s
46 -0.532015 1 K dxx 88 0.461890 2 Cl dzz
Vector 40 Occ=0.000000D+00 E= 1.080749D-01
MO Center= -1.7D+00, -2.2D-12, -3.1D-12, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.817755 1 K s 8 -5.357243 1 K s
49 -2.324896 1 K dyy 51 -2.324543 1 K dzz
46 -2.179254 1 K dxx 5 -1.186024 1 K s
6 0.953747 1 K s 43 -0.929804 1 K dyy
45 -0.930305 1 K dzz 15 0.854349 1 K s
Vector 41 Occ=0.000000D+00 E= 2.161960D-01
MO Center= 6.9D-01, -3.4D-12, -5.1D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.027091 2 Cl dxz 84 0.686893 2 Cl dxy
42 0.523217 1 K dxz 48 -0.475167 1 K dxz
36 0.349577 1 K dxz 41 0.349918 1 K dxy
47 -0.317782 1 K dxy 79 0.259545 2 Cl dxz
35 0.233791 1 K dxy 76 -0.174390 2 Cl pz
Vector 42 Occ=0.000000D+00 E= 2.299600D-01
MO Center= 1.4D+00, 4.1D-12, 6.5D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.213541 2 Cl dyz 7 -0.555693 1 K s
88 0.416088 2 Cl dzz 65 0.382735 2 Cl px
8 0.357553 1 K s 81 0.313563 2 Cl dyz
83 -0.310546 2 Cl dxx 51 0.304864 1 K dzz
28 0.275606 1 K px 40 0.265777 1 K dxx
Vector 43 Occ=0.000000D+00 E= 2.374292D-01
MO Center= 1.6D+00, 4.5D-12, 6.7D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.682602 2 Cl dyy 88 -0.682601 2 Cl dzz
87 0.564174 2 Cl dyz 80 0.175196 2 Cl dyy
82 -0.175196 2 Cl dzz 81 0.144800 2 Cl dyz
49 0.124743 1 K dyy 51 -0.124744 1 K dzz
43 -0.118570 1 K dyy 45 0.118570 1 K dzz
Vector 44 Occ=0.000000D+00 E= 2.398133D-01
MO Center= 2.3D-01, -4.5D-12, -6.0D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.901516 2 Cl dxy 47 -0.661644 1 K dxy
41 0.627027 1 K dxy 85 -0.602922 2 Cl dxz
48 0.442491 1 K dxz 35 0.420158 1 K dxy
42 -0.419339 1 K dxz 36 -0.280990 1 K dxz
78 0.221393 2 Cl dxy 66 0.216005 2 Cl py
Vector 45 Occ=0.000000D+00 E= 2.667777D-01
MO Center= 3.8D-01, -8.3D-13, -1.4D-12, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.054572 1 K s 57 0.669314 2 Cl s
49 -0.593318 1 K dyy 87 0.570182 2 Cl dyz
86 -0.529311 2 Cl dyy 40 -0.519454 1 K dxx
74 0.482167 2 Cl px 8 -0.475882 1 K s
65 -0.456829 2 Cl px 51 -0.450445 1 K dzz
Vector 46 Occ=0.000000D+00 E= 2.837351D-01
MO Center= -1.4D+00, 8.0D-13, 1.2D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.626871 1 K dyy 51 -0.626621 1 K dzz
50 0.519375 1 K dyz 43 -0.484877 1 K dyy
45 0.484871 1 K dzz 44 -0.401807 1 K dyz
37 -0.330414 1 K dyy 39 0.330349 1 K dzz
38 -0.273781 1 K dyz 86 -0.160980 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 2.843867D-01
MO Center= -1.3D+00, 2.8D-12, 3.9D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.216513 1 K dyz 44 -0.938722 1 K dyz
38 -0.640045 1 K dyz 87 -0.396971 2 Cl dyz
51 0.365579 1 K dzz 57 -0.238261 2 Cl s
7 -0.236830 1 K s 45 -0.198543 1 K dzz
43 0.190483 1 K dyy 86 0.182353 2 Cl dyy
Vector 48 Occ=0.000000D+00 E= 2.934216D-01
MO Center= 1.7D+00, 1.9D-11, 2.8D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.930872 2 Cl pz 67 -1.308369 2 Cl pz
75 1.292171 2 Cl py 66 -0.875529 2 Cl py
73 -0.827562 2 Cl pz 72 -0.553845 2 Cl py
33 0.225935 1 K pz 85 0.210713 2 Cl dxz
60 0.174487 2 Cl pz 32 0.151204 1 K py
Vector 49 Occ=0.000000D+00 E= 3.147640D-01
MO Center= 1.8D+00, -3.9D-11, 2.1D-11, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.917813 2 Cl py 76 -1.283475 2 Cl pz
66 -1.271031 2 Cl py 67 0.850671 2 Cl pz
72 -0.848861 2 Cl py 73 0.568065 2 Cl pz
84 0.239868 2 Cl dxy 32 0.214896 1 K py
59 0.176256 2 Cl py 85 -0.160503 2 Cl dxz
Vector 50 Occ=0.000000D+00 E= 3.171333D-01
MO Center= 1.7D+00, 7.6D-12, -7.1D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.339290 2 Cl px 65 -1.507760 2 Cl px
71 -0.973378 2 Cl px 7 -0.806765 1 K s
57 0.580216 2 Cl s 28 0.486507 1 K px
25 -0.472204 1 K px 31 -0.402668 1 K px
22 0.361333 1 K px 46 0.348275 1 K dxx
Vector 51 Occ=0.000000D+00 E= 3.322259D-01
MO Center= -6.3D-01, 8.7D-12, 1.3D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.151427 1 K dxz 47 0.770052 1 K dxy
42 -0.723806 1 K dxz 85 0.695026 2 Cl dxz
36 -0.503975 1 K dxz 41 -0.484067 1 K dxy
84 0.464824 2 Cl dxy 35 -0.337049 1 K dxy
76 -0.273723 2 Cl pz 79 0.194056 2 Cl dxz
Vector 52 Occ=0.000000D+00 E= 3.463405D-01
MO Center= -1.6D-01, 5.1D-13, 2.9D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.058120 1 K dxy 84 0.850642 2 Cl dxy
48 -0.707653 1 K dxz 41 -0.635017 1 K dxy
85 -0.568891 2 Cl dxz 35 -0.447320 1 K dxy
42 0.424689 1 K dxz 36 0.299160 1 K dxz
75 -0.279088 2 Cl py 78 0.228573 2 Cl dxy
Vector 53 Occ=0.000000D+00 E= 3.547343D-01
MO Center= 1.2D+00, -2.9D-12, -2.6D-12, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.370014 2 Cl s 56 -3.998822 2 Cl s
64 -2.979788 2 Cl s 83 -2.517023 2 Cl dxx
88 -2.250593 2 Cl dzz 86 -2.229427 2 Cl dyy
8 0.856254 1 K s 65 0.780832 2 Cl px
31 0.655187 1 K px 74 -0.501214 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.468437D-01
MO Center= -6.8D-01, 2.1D-12, 2.9D-12, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.166425 1 K s 28 1.820730 1 K px
57 -1.364678 2 Cl s 64 -1.364157 2 Cl s
46 1.057680 1 K dxx 49 -0.839709 1 K dyy
51 -0.837026 1 K dzz 74 0.739661 2 Cl px
65 0.727067 2 Cl px 86 0.667027 2 Cl dyy
Vector 55 Occ=0.000000D+00 E= 5.153115D-01
MO Center= -1.6D+00, 1.6D-13, 2.4D-13, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.517055 1 K pz 24 -1.098517 1 K pz
26 1.014309 1 K py 30 -0.864300 1 K pz
23 -0.734472 1 K py 29 -0.577879 1 K py
33 0.525594 1 K pz 32 0.351422 1 K py
14 0.181301 1 K pz 18 -0.160844 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.160417D-01
MO Center= -1.6D+00, 4.7D-15, -5.9D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.516498 1 K py 23 -1.097752 1 K py
27 -1.013936 1 K pz 29 -0.865206 1 K py
24 0.733961 1 K pz 30 0.578476 1 K pz
32 0.525678 1 K py 33 -0.351463 1 K pz
13 0.181167 1 K py 17 -0.160831 1 K py
Vector 57 Occ=0.000000D+00 E= 5.705705D-01
MO Center= -9.0D-01, 1.5D-12, 2.1D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.681757 1 K px 57 -1.394246 2 Cl s
22 -1.212734 1 K px 74 1.074982 2 Cl px
28 -0.872134 1 K px 65 -0.838766 2 Cl px
56 0.679297 2 Cl s 7 -0.646790 1 K s
64 0.442887 2 Cl s 71 -0.421468 2 Cl px
Vector 58 Occ=0.000000D+00 E= 8.993423D-01
MO Center= -1.6D+00, 2.4D-13, 3.7D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.047959 1 K s 7 -2.658162 1 K s
5 -2.095178 1 K s 40 -1.654320 1 K dxx
43 -1.625056 1 K dyy 45 -1.625158 1 K dzz
46 1.177264 1 K dxx 8 1.010411 1 K s
49 0.955488 1 K dyy 51 0.955349 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.488849D+00
MO Center= 1.6D+00, 7.3D-14, 3.5D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.155902 2 Cl s 86 -4.232749 2 Cl dyy
88 -4.245262 2 Cl dzz 83 -4.208345 2 Cl dxx
64 -1.615760 2 Cl s 55 -1.494540 2 Cl s
80 -0.757554 2 Cl dyy 77 -0.733212 2 Cl dxx
82 -0.733140 2 Cl dzz 56 -0.687138 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.765476D+00
MO Center= -1.6D+00, 3.5D-14, 5.3D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.002743 1 K dyz 38 1.868253 1 K dyz
50 0.614021 1 K dyz 43 -0.574116 1 K dyy
45 0.572391 1 K dzz 37 0.536017 1 K dyy
39 -0.533499 1 K dzz 49 0.176466 1 K dyy
51 -0.175040 1 K dzz 81 -0.041404 2 Cl dyz
Vector 61 Occ=0.000000D+00 E= 1.765477D+00
MO Center= -1.6D+00, 3.5D-14, 5.3D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.146493 1 K dyz 38 1.069502 1 K dyz
43 1.000261 1 K dyy 45 -1.002487 1 K dzz
37 -0.932501 1 K dyy 39 0.935755 1 K dzz
50 0.351505 1 K dyz 51 0.307932 1 K dzz
49 -0.306090 1 K dyy
Vector 62 Occ=0.000000D+00 E= 1.775484D+00
MO Center= -1.5D+00, 1.1D-13, 1.6D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.918904 1 K dxz 36 1.776536 1 K dxz
41 -1.283356 1 K dxy 35 1.188140 1 K dxy
48 0.625978 1 K dxz 47 0.418651 1 K dxy
79 0.186982 2 Cl dxz 78 0.125052 2 Cl dxy
73 0.055461 2 Cl pz 67 -0.052777 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.776454D+00
MO Center= -1.5D+00, 4.0D-14, 5.3D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.922611 1 K dxy 35 1.778922 1 K dxy
42 1.285834 1 K dxz 36 -1.189736 1 K dxz
47 0.629005 1 K dxy 48 -0.420676 1 K dxz
78 0.169346 2 Cl dxy 79 -0.113259 2 Cl dxz
66 -0.056045 2 Cl py 72 0.047319 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.829022D+00
MO Center= -1.3D+00, 1.1D-12, 1.6D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.455307 1 K dxx 57 -1.458145 2 Cl s
34 -1.170877 1 K dxx 64 0.695005 2 Cl s
7 -0.675048 1 K s 37 0.618876 1 K dyy
39 0.615822 1 K dzz 43 -0.558609 1 K dyy
45 -0.555223 1 K dzz 46 -0.539722 1 K dxx
Vector 65 Occ=0.000000D+00 E= 2.015257D+00
MO Center= 1.7D+00, -4.3D-12, -6.0D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.771056 2 Cl pz 70 1.635356 2 Cl pz
72 -1.184474 2 Cl py 69 1.093720 2 Cl py
76 1.080659 2 Cl pz 75 0.722736 2 Cl py
60 -0.640958 2 Cl pz 67 -0.521789 2 Cl pz
59 -0.428670 2 Cl py 66 -0.348965 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.059059D+00
MO Center= 1.7D+00, -2.4D-12, -1.8D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.765974 2 Cl py 69 1.636123 2 Cl py
73 1.181078 2 Cl pz 70 -1.094233 2 Cl pz
75 1.068975 2 Cl py 76 -0.714931 2 Cl pz
59 -0.641523 2 Cl py 66 -0.514965 2 Cl py
60 0.429048 2 Cl pz 67 0.344412 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.102811D+00
MO Center= 1.5D+00, 6.2D-12, 6.6D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.068792 2 Cl px 68 -1.863465 2 Cl px
57 1.419403 2 Cl s 74 -1.345238 2 Cl px
65 0.877219 2 Cl px 58 0.721649 2 Cl px
64 -0.549561 2 Cl s 83 -0.550631 2 Cl dxx
86 -0.392632 2 Cl dyy 7 0.381006 1 K s
Vector 68 Occ=0.000000D+00 E= 2.111225D+00
MO Center= 1.8D+00, -3.0D-12, -4.5D-12, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.703657 2 Cl dyz 87 -1.091217 2 Cl dyz
71 0.480848 2 Cl px 82 0.465634 2 Cl dzz
68 -0.427771 2 Cl px 74 -0.341879 2 Cl px
80 -0.238401 2 Cl dyy 86 0.226156 2 Cl dyy
88 -0.224788 2 Cl dzz 83 0.177134 2 Cl dxx
Vector 69 Occ=0.000000D+00 E= 2.113482D+00
MO Center= 1.7D+00, 3.0D-12, 4.1D-12, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.881778 2 Cl dyy 82 -0.881779 2 Cl dzz
81 0.728789 2 Cl dyz 86 -0.564684 2 Cl dyy
88 0.564684 2 Cl dzz 87 -0.466711 2 Cl dyz
43 -0.032829 1 K dyy 45 0.032829 1 K dzz
44 -0.027133 1 K dyz 37 0.025336 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.131616D+00
MO Center= 1.7D+00, 1.7D-12, 2.6D-12, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.574988 2 Cl dxz 78 1.053308 2 Cl dxy
85 -1.037696 2 Cl dxz 84 -0.693982 2 Cl dxy
42 0.288378 1 K dxz 48 -0.217987 1 K dxz
36 -0.215643 1 K dxz 41 0.192859 1 K dxy
47 -0.145784 1 K dxy 35 -0.144216 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.167012D+00
MO Center= 1.7D+00, -1.6D-12, -1.5D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.577863 2 Cl dxy 79 -1.055231 2 Cl dxz
84 -1.034286 2 Cl dxy 85 0.691702 2 Cl dxz
41 0.266350 1 K dxy 47 -0.209371 1 K dxy
35 -0.196060 1 K dxy 42 -0.178128 1 K dxz
48 0.140022 1 K dxz 36 0.131119 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.225442D+00
MO Center= 1.7D+00, 8.1D-14, -4.7D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.058387 2 Cl dxx 83 -0.715721 2 Cl dxx
80 -0.606450 2 Cl dyy 28 0.491077 1 K px
64 -0.490841 2 Cl s 86 0.487185 2 Cl dyy
82 -0.477525 2 Cl dzz 46 0.461336 1 K dxx
74 0.448913 2 Cl px 71 -0.423923 2 Cl px
Vector 73 Occ=0.000000D+00 E= 3.547282D+00
MO Center= -1.6D+00, -7.6D-14, -1.1D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100409 1 K pz 21 -1.823471 1 K pz
23 1.404742 1 K py 20 -1.219527 1 K py
27 -0.993575 1 K pz 26 -0.664498 1 K py
14 0.526232 1 K pz 13 0.351941 1 K py
30 0.301105 1 K pz 29 0.201377 1 K py
Vector 74 Occ=0.000000D+00 E= 3.547555D+00
MO Center= -1.6D+00, 2.2D-15, 7.8D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100485 1 K py 20 -1.823463 1 K py
24 -1.404792 1 K pz 21 1.219522 1 K pz
26 -0.993668 1 K py 27 0.664560 1 K pz
13 0.526216 1 K py 14 -0.351930 1 K pz
29 0.301134 1 K py 30 -0.201396 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.581597D+00
MO Center= -1.6D+00, 5.0D-14, 7.5D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.563871 1 K px 19 -2.199361 1 K px
25 -1.246132 1 K px 12 0.631239 1 K px
57 0.465541 2 Cl s 28 0.435739 1 K px
7 0.318211 1 K s 56 -0.248476 2 Cl s
74 -0.243121 2 Cl px 65 0.240595 2 Cl px
Vector 76 Occ=0.000000D+00 E= 4.232369D+00
MO Center= 1.7D+00, 7.1D-14, 7.8D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.441094 2 Cl s 56 7.380326 2 Cl s
6 -4.781905 1 K s 86 -3.685969 2 Cl dyy
88 -3.688735 2 Cl dzz 83 -3.662933 2 Cl dxx
55 -3.601308 2 Cl s 77 -3.140922 2 Cl dxx
80 -3.125157 2 Cl dyy 82 -3.122203 2 Cl dzz
Vector 77 Occ=0.000000D+00 E= 4.356629D+00
MO Center= -1.5D+00, 7.0D-14, 1.0D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.056401 1 K s 5 -23.117460 1 K s
40 -9.608782 1 K dxx 43 -9.572430 1 K dyy
45 -9.572406 1 K dzz 4 1.781994 1 K s
57 1.157094 2 Cl s 56 1.029651 2 Cl s
34 0.864819 1 K dxx 37 0.846333 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.405076D+01
MO Center= 1.7D+00, -1.5D-14, -1.5D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.069320 2 Cl s 57 3.662933 2 Cl s
54 -3.139367 2 Cl s 77 -2.532740 2 Cl dxx
80 -2.530841 2 Cl dyy 82 -2.530318 2 Cl dzz
83 -1.679684 2 Cl dxx 86 -1.683168 2 Cl dyy
88 -1.683390 2 Cl dzz 55 1.433954 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646198D+01
MO Center= -1.6D+00, 5.4D-16, 6.5D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.332912 1 K s 5 -18.650183 1 K s
4 5.951209 1 K s 40 -5.569455 1 K dxx
43 -5.563720 1 K dyy 45 -5.563719 1 K dzz
3 -3.127883 1 K s 34 1.790846 1 K dxx
37 1.788546 1 K dyy 39 1.788545 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.005597D+01
MO Center= -1.7D+00, 3.6D-15, 5.7D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.422707 1 K s 5 -48.805506 1 K s
40 -46.706552 1 K dxx 43 -46.772464 1 K dyy
45 -46.772468 1 K dzz 34 -26.270385 1 K dxx
37 -26.243824 1 K dyy 39 -26.243822 1 K dzz
3 -5.392122 1 K s 7 4.995229 1 K s
Vector 81 Occ=0.000000D+00 E= 2.554021D+01
MO Center= 1.7D+00, -6.5D-14, -9.7D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.857853 2 Cl pz 60 2.829049 2 Cl pz
70 -2.004851 2 Cl pz 62 1.911268 2 Cl py
59 1.892005 2 Cl py 69 -1.340800 2 Cl py
73 1.038548 2 Cl pz 72 0.694558 2 Cl py
76 -0.500187 2 Cl pz 75 -0.334513 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.557960D+01
MO Center= 1.7D+00, -9.2D-15, 7.6D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.857896 2 Cl py 59 2.829237 2 Cl py
69 -2.004897 2 Cl py 63 -1.911297 2 Cl pz
60 -1.892130 2 Cl pz 70 1.340830 2 Cl pz
72 1.038106 2 Cl py 73 -0.694262 2 Cl pz
75 -0.499704 2 Cl py 76 0.334191 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569243D+01
MO Center= 1.7D+00, -2.0D-14, -5.5D-15, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448353 2 Cl px 58 3.417335 2 Cl px
68 -2.439711 2 Cl px 6 -1.647368 1 K s
71 1.301072 2 Cl px 74 -0.701724 2 Cl px
57 0.477536 2 Cl s 43 0.408537 1 K dyy
45 0.408537 1 K dzz 40 0.371684 1 K dxx
Vector 84 Occ=0.000000D+00 E= 9.366996D+01
MO Center= -1.6D+00, 2.0D-17, 1.9D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929568 1 K pz 14 -0.640634 1 K pz
10 0.621700 1 K py 21 0.526892 1 K pz
13 -0.428459 1 K py 24 -0.384898 1 K pz
20 0.352388 1 K py 23 -0.257422 1 K py
27 0.159677 1 K pz 26 0.106793 1 K py
Vector 85 Occ=0.000000D+00 E= 9.366998D+01
MO Center= -1.6D+00, 8.6D-17, -4.8D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929568 1 K py 13 -0.640634 1 K py
11 -0.621700 1 K pz 20 0.526893 1 K py
14 0.428459 1 K pz 23 -0.384900 1 K py
21 -0.352389 1 K pz 24 0.257423 1 K pz
26 0.159678 1 K py 27 -0.106794 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.368933D+01
MO Center= -1.6D+00, 9.7D-17, 1.5D-16, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118383 1 K px 12 -0.771329 1 K px
19 0.637033 1 K px 22 -0.470088 1 K px
25 0.199829 1 K px 57 -0.084288 2 Cl s
28 -0.075036 1 K px 7 -0.053684 1 K s
6 -0.045859 1 K s 65 -0.038268 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208278D+02
MO Center= 1.7D+00, 3.6D-16, 3.2D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978244 2 Cl s 54 -1.762304 2 Cl s
52 -1.555118 2 Cl s 56 1.136879 2 Cl s
57 0.821651 2 Cl s 55 0.799435 2 Cl s
77 -0.600393 2 Cl dxx 80 -0.600094 2 Cl dyy
82 -0.600092 2 Cl dzz 83 -0.373376 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937614D+02
MO Center= -1.6D+00, 1.9D-17, 1.5D-17, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.242087 1 K s 40 -4.669237 1 K dxx
43 -4.679185 1 K dyy 45 -4.679185 1 K dzz
34 -3.819686 1 K dxx 37 -3.815822 1 K dyy
39 -3.815822 1 K dzz 4 -1.918239 1 K s
2 -1.846866 1 K s 5 -1.730850 1 K s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300055D+02
MO Center= -1.6D+00, 2.8D-18, -7.0D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121119 1 K s 5 0.054344 1 K s
3 0.035871 1 K s 40 0.030323 1 K dxx
43 0.030344 1 K dyy 45 0.030344 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017631D+02
MO Center= 1.7D+00, 3.2D-17, 1.9D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653937 2 Cl s 52 0.411650 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342298D+01
MO Center= -1.6D+00, -1.0D-15, -3.0D-15, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560615 1 K s 3 0.528597 1 K s
2 -0.336805 1 K s 6 -0.223477 1 K s
5 0.172480 1 K s 1 -0.119986 1 K s
40 0.054737 1 K dxx 43 0.054815 1 K dyy
45 0.054814 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076857D+01
MO Center= -1.6D+00, 2.5D-16, 3.5D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761517 1 K pz 13 0.509293 1 K py
11 0.081882 1 K pz 21 0.064942 1 K pz
10 0.054761 1 K py 20 0.043432 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076855D+01
MO Center= -1.6D+00, -1.2D-15, 5.5D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761518 1 K py 14 -0.509293 1 K pz
10 0.081882 1 K py 20 0.064940 1 K py
11 -0.054761 1 K pz 21 -0.043431 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076841D+01
MO Center= -1.6D+00, 1.5D-15, 1.4D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916132 1 K px 9 0.098507 1 K px
19 0.078127 1 K px
Vector 7 Occ=1.000000D+00 E=-9.673450D+00
MO Center= 1.7D+00, -2.4D-14, -1.5D-14, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.613125 2 Cl s 54 0.500654 2 Cl s
53 -0.327306 2 Cl s 52 -0.121784 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.433228D+00
MO Center= 1.7D+00, 6.2D-14, 9.6D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025367 2 Cl pz 59 0.685738 2 Cl py
63 0.277317 2 Cl pz 62 0.185462 2 Cl py
70 0.044436 2 Cl pz 69 0.029718 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.428695D+00
MO Center= 1.7D+00, -8.8D-14, -1.7D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234231 2 Cl px 61 0.333658 2 Cl px
68 0.051736 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.427825D+00
MO Center= 1.7D+00, -2.3D-14, 1.3D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025988 2 Cl py 60 -0.686152 2 Cl pz
62 0.277354 2 Cl py 63 -0.185486 2 Cl pz
69 0.042928 2 Cl py 70 -0.028709 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.595331D+00
MO Center= -1.6D+00, -1.5D-13, -2.3D-13, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890430 1 K s 5 0.510736 1 K s
4 -0.430521 1 K s 3 -0.276604 1 K s
2 0.123016 1 K s 40 -0.066349 1 K dxx
43 -0.065745 1 K dyy 45 -0.065698 1 K dzz
1 0.041532 1 K s 34 -0.026967 1 K dxx
Vector 12 Occ=1.000000D+00 E=-9.658658D-01
MO Center= -1.1D-01, 5.1D-13, 5.0D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.475780 2 Cl s 22 0.398365 1 K px
55 -0.272126 2 Cl s 25 0.259409 1 K px
57 0.240888 2 Cl s 12 -0.234200 1 K px
19 0.192971 1 K px 54 -0.153081 2 Cl s
53 0.074486 2 Cl s 83 0.046099 2 Cl dxx
Vector 13 Occ=1.000000D+00 E=-9.619177D-01
MO Center= -1.6D+00, 2.9D-14, 4.0D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.452197 1 K pz 23 0.302419 1 K py
27 0.291884 1 K pz 14 -0.264857 1 K pz
21 0.218062 1 K pz 26 0.195206 1 K py
13 -0.177131 1 K py 20 0.145835 1 K py
11 -0.026364 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.616707D-01
MO Center= -1.6D+00, -9.3D-14, -1.4D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452358 1 K py 24 -0.302527 1 K pz
26 0.291712 1 K py 13 -0.264897 1 K py
20 0.218095 1 K py 27 -0.195091 1 K pz
14 0.177157 1 K pz 21 -0.145857 1 K pz
10 -0.026368 1 K py
Vector 15 Occ=1.000000D+00 E=-9.550363D-01
MO Center= 2.3D-01, 2.9D-13, 1.4D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.542630 2 Cl s 22 -0.370718 1 K px
55 -0.306367 2 Cl s 57 0.259618 2 Cl s
25 -0.235118 1 K px 12 0.215982 1 K px
19 -0.177759 1 K px 54 -0.171933 2 Cl s
53 0.083638 2 Cl s 83 0.047898 2 Cl dxx
Vector 16 Occ=1.000000D+00 E=-5.101135D-01
MO Center= 1.7D+00, 2.0D-12, 1.9D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.565255 2 Cl px 74 0.373090 2 Cl px
58 -0.350886 2 Cl px 68 0.267111 2 Cl px
57 -0.087228 2 Cl s 61 -0.085940 2 Cl px
65 -0.082161 2 Cl px 56 0.071926 2 Cl s
28 -0.050586 1 K px 7 -0.045581 1 K s
Vector 17 Occ=1.000000D+00 E=-5.009962D-01
MO Center= 1.7D+00, -9.7D-13, 1.9D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.478535 2 Cl py 73 -0.320031 2 Cl pz
75 0.304382 2 Cl py 59 -0.295720 2 Cl py
69 0.225842 2 Cl py 76 -0.203563 2 Cl pz
60 0.197770 2 Cl pz 70 -0.151037 2 Cl pz
62 -0.072412 2 Cl py 63 0.048427 2 Cl pz
Vector 18 Occ=0.000000D+00 E=-4.100652D-01
MO Center= 1.7D+00, -3.4D-12, -5.0D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.459699 2 Cl pz 76 0.330938 2 Cl pz
72 0.307435 2 Cl py 60 -0.284831 2 Cl pz
75 0.221321 2 Cl py 70 0.212955 2 Cl pz
59 -0.190487 2 Cl py 69 0.142418 2 Cl py
63 -0.069223 2 Cl pz 62 -0.046294 2 Cl py
Vector 19 Occ=0.000000D+00 E=-2.089983D-01
MO Center= -1.7D+00, -6.5D-12, -1.0D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.640210 1 K s 6 -0.453908 1 K s
51 0.163441 1 K dzz 49 0.160300 1 K dyy
4 0.123620 1 K s 46 0.119723 1 K dxx
57 -0.117655 2 Cl s 8 0.112464 1 K s
5 -0.102825 1 K s 71 0.086663 2 Cl px
Vector 20 Occ=0.000000D+00 E=-1.329363D-01
MO Center= -1.5D+00, -1.8D-11, -2.8D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.665300 1 K pz 29 0.442328 1 K py
33 0.212960 1 K pz 24 -0.156716 1 K pz
32 0.141518 1 K py 23 -0.104186 1 K py
73 -0.074298 2 Cl pz 14 0.062202 1 K pz
76 -0.056664 2 Cl pz 21 -0.053219 1 K pz
Vector 21 Occ=0.000000D+00 E=-1.326151D-01
MO Center= -1.5D+00, -6.9D-12, -7.9D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654651 1 K py 30 -0.435147 1 K pz
32 0.224143 1 K py 23 -0.155938 1 K py
33 -0.149059 1 K pz 24 0.103660 1 K pz
72 -0.068694 2 Cl py 13 0.061797 1 K py
20 -0.052830 1 K py 75 -0.046852 2 Cl py
Vector 22 Occ=0.000000D+00 E=-1.306081D-01
MO Center= -1.5D+00, 2.1D-11, 2.9D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.665613 1 K px 31 0.392111 1 K px
57 -0.270093 2 Cl s 46 -0.238226 1 K dxx
8 0.180229 1 K s 22 -0.152231 1 K px
56 -0.133014 2 Cl s 64 0.101557 2 Cl s
55 0.072386 2 Cl s 40 -0.070855 1 K dxx
Vector 23 Occ=0.000000D+00 E=-1.024625D-01
MO Center= -1.4D+00, 3.7D-12, 5.5D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.987068 1 K dxz 47 0.661614 1 K dxy
36 0.362314 1 K dxz 42 0.353463 1 K dxz
67 0.275199 2 Cl pz 35 0.242855 1 K dxy
41 0.236924 1 K dxy 66 0.184521 2 Cl py
76 -0.143244 2 Cl pz 33 -0.109550 1 K pz
Vector 24 Occ=0.000000D+00 E=-1.022042D-01
MO Center= -1.4D+00, 9.3D-13, 1.7D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.980661 1 K dxy 48 -0.657363 1 K dxz
35 0.361179 1 K dxy 41 0.352896 1 K dxy
66 0.285829 2 Cl py 36 -0.242105 1 K dxz
42 -0.236552 1 K dxz 67 -0.191536 2 Cl pz
75 -0.136462 2 Cl py 32 -0.107370 1 K py
Vector 25 Occ=0.000000D+00 E=-9.741868D-02
MO Center= -1.6D+00, 1.9D-12, 3.0D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.180660 1 K dyz 38 0.435100 1 K dyz
44 0.426769 1 K dyz 51 0.239704 1 K dzz
49 -0.210510 1 K dyy 39 0.090289 1 K dzz
45 0.086865 1 K dzz 64 -0.082993 2 Cl s
37 -0.075625 1 K dyy 43 -0.075873 1 K dyy
Vector 26 Occ=0.000000D+00 E=-9.740397D-02
MO Center= -1.6D+00, 3.2D-12, 4.6D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.591777 1 K dyy 51 -0.592581 1 K dzz
50 0.451867 1 K dyz 37 0.218042 1 K dyy
39 -0.218447 1 K dzz 43 0.213919 1 K dyy
45 -0.214224 1 K dzz 38 0.166533 1 K dyz
44 0.163347 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.527708D-02
MO Center= -2.3D-01, 4.8D-12, 5.7D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.023719 2 Cl s 57 -0.925872 2 Cl s
7 -0.743910 1 K s 46 0.585860 1 K dxx
28 -0.320162 1 K px 40 0.239209 1 K dxx
49 -0.224887 1 K dyy 34 0.215121 1 K dxx
51 -0.186880 1 K dzz 15 0.181692 1 K s
Vector 28 Occ=0.000000D+00 E=-7.714374D-02
MO Center= -2.1D+00, -9.6D-12, -1.3D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.458696 1 K s 8 -1.229791 1 K s
15 -0.584850 1 K s 46 0.285341 1 K dxx
6 -0.237764 1 K s 28 0.228919 1 K px
57 -0.127266 2 Cl s 74 0.116921 2 Cl px
40 0.107392 1 K dxx 71 0.096022 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.748436D-02
MO Center= -1.3D+00, -9.6D-13, 2.6D-12, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.547617 1 K py 17 0.539708 1 K py
30 0.523869 1 K pz 18 -0.520213 1 K pz
32 0.316626 1 K py 33 -0.301657 1 K pz
66 0.138309 2 Cl py 67 -0.136260 2 Cl pz
23 0.073335 1 K py 24 -0.070099 1 K pz
Vector 30 Occ=0.000000D+00 E=-5.747197D-02
MO Center= -1.3D+00, 1.5D-11, 1.6D-11, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.544701 1 K pz 30 -0.537888 1 K pz
17 0.522302 1 K py 29 -0.519701 1 K py
33 0.306292 1 K pz 32 0.297195 1 K py
67 0.151397 2 Cl pz 66 0.142258 2 Cl py
24 0.071805 1 K pz 23 0.069434 1 K py
Vector 31 Occ=0.000000D+00 E=-5.498537D-02
MO Center= -1.3D+00, -7.1D-12, -9.0D-12, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.835709 1 K px 28 -0.632742 1 K px
7 0.363981 1 K s 8 -0.342526 1 K s
57 0.245495 2 Cl s 65 0.232740 2 Cl px
31 0.202856 1 K px 46 -0.194766 1 K dxx
74 -0.191440 2 Cl px 64 -0.112935 2 Cl s
Vector 32 Occ=0.000000D+00 E=-3.700243D-02
MO Center= -2.1D-01, -3.1D-11, -4.5D-11, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.467100 1 K s 7 -2.961172 1 K s
15 -1.640074 1 K s 28 -0.736221 1 K px
64 0.553518 2 Cl s 31 0.437206 1 K px
57 -0.367450 2 Cl s 65 -0.336832 2 Cl px
16 -0.208626 1 K px 6 0.180984 1 K s
Vector 33 Occ=0.000000D+00 E=-2.714878D-02
MO Center= 1.2D+00, -1.1D-10, -1.1D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.453100 1 K s 7 -1.310505 1 K s
64 -1.273230 2 Cl s 65 -1.073026 2 Cl px
57 0.884174 2 Cl s 74 0.470668 2 Cl px
31 0.462006 1 K px 16 0.336852 1 K px
46 0.324501 1 K dxx 40 0.135613 1 K dxx
Vector 34 Occ=0.000000D+00 E=-2.690540D-02
MO Center= 9.1D-01, 2.8D-11, -1.8D-11, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.069255 2 Cl py 67 -0.684963 2 Cl pz
29 -0.623159 1 K py 17 -0.584336 1 K py
32 0.532656 1 K py 30 0.398480 1 K pz
75 -0.388649 2 Cl py 18 0.373261 1 K pz
47 -0.357177 1 K dxy 33 -0.339698 1 K pz
Vector 35 Occ=0.000000D+00 E=-2.666102D-02
MO Center= 8.2D-01, 1.2D-10, 1.8D-10, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.043677 2 Cl pz 66 0.667781 2 Cl py
30 -0.654077 1 K pz 18 -0.622832 1 K pz
33 0.603498 1 K pz 29 -0.419229 1 K py
17 -0.399582 1 K py 76 -0.393302 2 Cl pz
32 0.387682 1 K py 48 -0.336439 1 K dxz
Vector 36 Occ=0.000000D+00 E=-1.906042D-02
MO Center= -3.5D+00, 2.9D-11, 3.8D-11, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.090425 1 K px 28 -1.559048 1 K px
16 -1.033254 1 K px 8 -0.717008 1 K s
65 -0.472346 2 Cl px 15 0.447763 1 K s
57 0.261391 2 Cl s 7 0.255339 1 K s
64 -0.163644 2 Cl s 22 0.136402 1 K px
Vector 37 Occ=0.000000D+00 E=-1.798295D-02
MO Center= -1.4D+00, 4.1D-13, 1.8D-14, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.572346 1 K py 33 -1.046352 1 K pz
17 -0.813426 1 K py 29 -0.785874 1 K py
66 -0.742392 2 Cl py 18 0.541260 1 K pz
30 0.522869 1 K pz 67 0.494413 2 Cl pz
75 0.272467 2 Cl py 47 0.249546 1 K dxy
Vector 38 Occ=0.000000D+00 E=-1.711991D-02
MO Center= -1.3D+00, -2.2D-11, -3.3D-11, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.550036 1 K pz 32 1.031871 1 K py
67 -0.795531 2 Cl pz 18 -0.780660 1 K pz
30 -0.758777 1 K pz 66 -0.529224 2 Cl py
17 -0.519739 1 K py 29 -0.505235 1 K py
76 0.300155 2 Cl pz 48 0.260503 1 K dxz
Vector 39 Occ=0.000000D+00 E= 1.184816D-02
MO Center= 1.1D+00, -1.1D-11, -1.6D-11, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.338177 2 Cl s 65 -2.367641 2 Cl px
57 -2.335762 2 Cl s 8 -1.726564 1 K s
28 -1.676516 1 K px 7 -0.738302 1 K s
31 -0.584352 1 K px 46 -0.527254 1 K dxx
15 0.518227 1 K s 56 0.492552 2 Cl s
Vector 40 Occ=0.000000D+00 E= 1.082222D-01
MO Center= -1.7D+00, -3.7D-12, -5.3D-12, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.820142 1 K s 8 -5.376686 1 K s
49 -2.327656 1 K dyy 51 -2.327426 1 K dzz
46 -2.187017 1 K dxx 5 -1.188048 1 K s
6 0.957895 1 K s 43 -0.930331 1 K dyy
45 -0.930295 1 K dzz 15 0.858173 1 K s
Vector 41 Occ=0.000000D+00 E= 2.433047D-01
MO Center= 1.3D-01, -1.6D-13, 2.7D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.871756 2 Cl dxy 47 -0.697178 1 K dxy
41 0.647519 1 K dxy 85 -0.582917 2 Cl dxz
48 0.466174 1 K dxz 35 0.434168 1 K dxy
42 -0.432968 1 K dxz 36 -0.290309 1 K dxz
66 0.227162 2 Cl py 75 -0.211841 2 Cl py
Vector 42 Occ=0.000000D+00 E= 2.452705D-01
MO Center= 5.9D-02, -4.2D-13, -6.3D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.851352 2 Cl dxz 48 -0.721458 1 K dxz
42 0.661666 1 K dxz 84 0.569259 2 Cl dxy
47 -0.482414 1 K dxy 36 0.443567 1 K dxz
41 0.442434 1 K dxy 35 0.296599 1 K dxy
67 0.232268 2 Cl pz 76 -0.211902 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 2.704581D-01
MO Center= 2.2D-01, -1.3D-12, -1.9D-12, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.155947 1 K s 49 -0.632753 1 K dyy
57 0.628769 2 Cl s 40 -0.565853 1 K dxx
8 -0.512064 1 K s 51 -0.507765 1 K dzz
74 0.502215 2 Cl px 86 -0.496144 2 Cl dyy
65 -0.459530 2 Cl px 83 0.423171 2 Cl dxx
Vector 44 Occ=0.000000D+00 E= 2.742313D-01
MO Center= -5.0D-01, 3.7D-13, 5.7D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.514577 1 K dyy 51 -0.514437 1 K dzz
50 0.425540 1 K dyz 43 -0.413456 1 K dyy
45 0.413454 1 K dzz 86 0.398992 2 Cl dyy
88 -0.398897 2 Cl dzz 44 -0.341961 1 K dyz
87 0.329867 2 Cl dyz 37 -0.279174 1 K dyy
Vector 45 Occ=0.000000D+00 E= 2.761840D-01
MO Center= -7.9D-01, 6.9D-13, 1.2D-12, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.059811 1 K dyz 44 -0.844849 1 K dyz
87 0.584917 2 Cl dyz 38 -0.571472 1 K dyz
7 -0.442563 1 K s 51 0.434397 1 K dzz
88 0.266198 2 Cl dzz 40 0.210214 1 K dxx
57 -0.199534 2 Cl s 8 0.188383 1 K s
Vector 46 Occ=0.000000D+00 E= 2.960372D-01
MO Center= 6.4D-01, 2.4D-13, 4.2D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.580482 2 Cl dyy 88 -0.580476 2 Cl dzz
87 0.479866 2 Cl dyz 49 -0.379193 1 K dyy
51 0.379207 1 K dzz 50 -0.313432 1 K dyz
43 0.279973 1 K dyy 45 -0.279972 1 K dzz
44 0.231415 1 K dyz 37 0.193239 1 K dyy
Vector 47 Occ=0.000000D+00 E= 2.997008D-01
MO Center= 9.2D-01, -2.7D-13, -6.6D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.224165 2 Cl dyz 50 -0.647463 1 K dyz
44 0.471693 1 K dyz 38 0.326885 1 K dyz
81 0.308074 2 Cl dyz 88 0.279421 2 Cl dzz
86 -0.226539 2 Cl dyy 49 0.222612 1 K dyy
7 -0.188610 1 K s 43 -0.101102 1 K dyy
Vector 48 Occ=0.000000D+00 E= 3.186425D-01
MO Center= 1.8D+00, -4.2D-11, 2.8D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.917233 2 Cl py 76 -1.278206 2 Cl pz
66 -1.262958 2 Cl py 72 -0.857588 2 Cl py
67 0.842038 2 Cl pz 73 0.571695 2 Cl pz
84 0.241257 2 Cl dxy 32 0.213132 1 K py
59 0.177681 2 Cl py 85 -0.160819 2 Cl dxz
Vector 49 Occ=0.000000D+00 E= 3.206581D-01
MO Center= 1.7D+00, -1.9D-09, -3.0D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.356207 2 Cl px 65 -1.516104 2 Cl px
71 -0.985953 2 Cl px 7 -0.758608 1 K s
28 0.492960 1 K px 25 -0.480672 1 K px
57 0.453284 2 Cl s 31 -0.407098 1 K px
22 0.366847 1 K px 46 0.356387 1 K dxx
Vector 50 Occ=0.000000D+00 E= 3.208506D-01
MO Center= 1.8D+00, 2.0D-09, 2.9D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.911526 2 Cl pz 75 1.274340 2 Cl py
67 -1.252469 2 Cl pz 73 -0.876519 2 Cl pz
66 -0.834941 2 Cl py 72 -0.584394 2 Cl py
85 0.234253 2 Cl dxz 33 0.212095 1 K pz
60 0.183777 2 Cl pz 84 0.156192 2 Cl dxy
Vector 51 Occ=0.000000D+00 E= 3.495000D-01
MO Center= -5.9D-02, -3.0D-13, 2.8D-14, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.034631 1 K dxy 84 0.881910 2 Cl dxy
48 -0.691894 1 K dxz 41 -0.614652 1 K dxy
85 -0.589767 2 Cl dxz 35 -0.434232 1 K dxy
42 0.411040 1 K dxz 36 0.290387 1 K dxz
75 -0.271560 2 Cl py 78 0.235500 2 Cl dxy
Vector 52 Occ=0.000000D+00 E= 3.507709D-01
MO Center= 1.7D-02, -5.6D-12, -8.4D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.015824 1 K dxz 85 0.906010 2 Cl dxz
47 0.679313 1 K dxy 84 0.605875 2 Cl dxy
42 -0.600862 1 K dxz 36 -0.425153 1 K dxz
41 -0.401815 1 K dxy 35 -0.284313 1 K dxy
76 -0.252010 2 Cl pz 79 0.239510 2 Cl dxz
Vector 53 Occ=0.000000D+00 E= 3.626549D-01
MO Center= 1.2D+00, -3.6D-12, -2.2D-12, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.425731 2 Cl s 56 -4.000216 2 Cl s
64 -2.943564 2 Cl s 83 -2.550632 2 Cl dxx
86 -2.261789 2 Cl dyy 88 -2.266303 2 Cl dzz
8 0.850590 1 K s 65 0.742781 2 Cl px
31 0.647412 1 K px 74 -0.464953 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.528920D-01
MO Center= -6.1D-01, 1.2D-12, 1.5D-12, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.151658 1 K s 28 1.842206 1 K px
64 -1.367790 2 Cl s 57 -1.345393 2 Cl s
46 1.029712 1 K dxx 49 -0.818586 1 K dyy
51 -0.819369 1 K dzz 65 0.773741 2 Cl px
74 0.671634 2 Cl px 88 0.667801 2 Cl dzz
Vector 55 Occ=0.000000D+00 E= 5.154502D-01
MO Center= -1.6D+00, 1.8D-13, 2.7D-13, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.516245 1 K pz 24 -1.097725 1 K pz
26 1.013882 1 K py 30 -0.865364 1 K pz
23 -0.734026 1 K py 29 -0.578650 1 K py
33 0.526096 1 K pz 32 0.351789 1 K py
14 0.181130 1 K pz 18 -0.160966 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.160418D-01
MO Center= -1.6D+00, -4.5D-15, -6.5D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.516312 1 K py 23 -1.097591 1 K py
27 -1.013927 1 K pz 29 -0.865262 1 K py
24 0.733937 1 K pz 30 0.578584 1 K pz
32 0.525609 1 K py 33 -0.351465 1 K pz
13 0.181136 1 K py 17 -0.160815 1 K py
Vector 57 Occ=0.000000D+00 E= 5.734523D-01
MO Center= -8.4D-01, 5.7D-13, 7.2D-13, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.658780 1 K px 57 -1.544554 2 Cl s
22 -1.197340 1 K px 74 1.101072 2 Cl px
65 -0.824759 2 Cl px 28 -0.819669 1 K px
56 0.734554 2 Cl s 7 -0.598125 1 K s
88 0.456224 2 Cl dzz 86 0.452792 2 Cl dyy
Vector 58 Occ=0.000000D+00 E= 8.994356D-01
MO Center= -1.6D+00, 2.5D-13, 3.7D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.046957 1 K s 7 -2.655398 1 K s
5 -2.094962 1 K s 40 -1.654360 1 K dxx
43 -1.624607 1 K dyy 45 -1.624696 1 K dzz
46 1.179307 1 K dxx 8 1.010086 1 K s
49 0.954571 1 K dyy 51 0.954252 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.505038D+00
MO Center= 1.6D+00, -5.1D-13, -5.2D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.084977 2 Cl s 83 -4.205090 2 Cl dxx
86 -4.219210 2 Cl dyy 88 -4.220091 2 Cl dzz
64 -1.603814 2 Cl s 55 -1.501219 2 Cl s
80 -0.762341 2 Cl dyy 82 -0.760084 2 Cl dzz
77 -0.721073 2 Cl dxx 56 -0.632733 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.765482D+00
MO Center= -1.6D+00, 3.9D-14, 5.9D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.306283 1 K dyz 38 2.151387 1 K dyz
50 0.707116 1 K dyz 45 -0.043050 1 K dzz
81 -0.043076 2 Cl dyz 43 0.042303 1 K dyy
39 0.040587 1 K dzz 37 -0.039034 1 K dyy
Vector 61 Occ=0.000000D+00 E= 1.765484D+00
MO Center= -1.6D+00, 3.8D-14, 5.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.153003 1 K dyy 45 1.153278 1 K dzz
37 1.075403 1 K dyy 39 -1.075980 1 K dzz
49 0.353434 1 K dyy 51 -0.353683 1 K dzz
44 -0.085350 1 K dyz 38 0.079617 1 K dyz
50 0.026169 1 K dyz
Vector 62 Occ=0.000000D+00 E= 1.776052D+00
MO Center= -1.5D+00, 1.1D-13, 1.6D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.922420 1 K dxz 36 1.779052 1 K dxz
41 -1.285693 1 K dxy 35 1.189810 1 K dxy
48 0.628592 1 K dxz 47 0.420395 1 K dxy
79 0.169753 2 Cl dxz 78 0.113529 2 Cl dxy
67 -0.056644 2 Cl pz 73 0.045257 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.776475D+00
MO Center= -1.5D+00, 4.2D-14, 5.6D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.922967 1 K dxy 35 1.779205 1 K dxy
42 1.286059 1 K dxz 36 -1.189912 1 K dxz
47 0.629203 1 K dxy 48 -0.420804 1 K dxz
78 0.167497 2 Cl dxy 79 -0.112020 2 Cl dxz
66 -0.056549 2 Cl py 72 0.045774 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.830494D+00
MO Center= -1.3D+00, 1.1D-13, 1.4D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.593765 2 Cl s 40 1.459153 1 K dxx
34 -1.173159 1 K dxx 64 0.720443 2 Cl s
7 -0.678304 1 K s 37 0.618329 1 K dyy
39 0.617119 1 K dzz 86 0.563875 2 Cl dyy
88 0.564535 2 Cl dzz 43 -0.558842 1 K dyy
Vector 65 Occ=0.000000D+00 E= 2.067601D+00
MO Center= 1.7D+00, -1.9D-12, -2.4D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.758816 2 Cl pz 70 1.636312 2 Cl pz
72 -1.177349 2 Cl py 69 1.095342 2 Cl py
76 1.061467 2 Cl pz 75 0.710543 2 Cl py
60 -0.643418 2 Cl pz 67 -0.511231 2 Cl pz
59 -0.430701 2 Cl py 66 -0.342215 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.068244D+00
MO Center= 1.7D+00, -1.6D-12, -1.0D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.763983 2 Cl py 69 1.635630 2 Cl py
73 1.180802 2 Cl pz 70 -1.094886 2 Cl pz
75 1.065363 2 Cl py 76 -0.713150 2 Cl pz
59 -0.641384 2 Cl py 66 -0.512975 2 Cl py
60 0.429342 2 Cl pz 67 0.343386 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.111767D+00
MO Center= 1.5D+00, 3.1D-12, 3.0D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.123034 2 Cl px 68 -1.913302 2 Cl px
74 -1.383536 2 Cl px 57 1.356521 2 Cl s
65 0.881994 2 Cl px 58 0.741032 2 Cl px
64 -0.524654 2 Cl s 83 -0.501865 2 Cl dxx
7 0.374338 1 K s 40 -0.359187 1 K dxx
Vector 68 Occ=0.000000D+00 E= 2.147125D+00
MO Center= 1.7D+00, 1.8D-12, 2.2D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.882768 2 Cl dyy 82 -0.882768 2 Cl dzz
81 0.729624 2 Cl dyz 86 -0.560983 2 Cl dyy
88 0.560982 2 Cl dzz 87 -0.463663 2 Cl dyz
43 -0.030245 1 K dyy 45 0.030245 1 K dzz
Vector 69 Occ=0.000000D+00 E= 2.149224D+00
MO Center= 1.7D+00, 1.4D-12, 1.4D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.764705 2 Cl dyz 87 -1.121524 2 Cl dyz
82 0.385011 2 Cl dzz 80 -0.344270 2 Cl dyy
86 0.231686 2 Cl dyy 88 -0.231795 2 Cl dzz
44 -0.060184 1 K dyz 38 0.045772 1 K dyz
50 0.040327 1 K dyz 83 0.031733 2 Cl dxx
Vector 70 Occ=0.000000D+00 E= 2.164618D+00
MO Center= 1.7D+00, -1.3D-12, -1.9D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.578475 2 Cl dxz 78 1.055643 2 Cl dxy
85 -1.031485 2 Cl dxz 84 -0.689830 2 Cl dxy
42 0.266676 1 K dxz 48 -0.209175 1 K dxz
36 -0.196489 1 K dxz 41 0.178346 1 K dxy
47 -0.139890 1 K dxy 35 -0.131406 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.171011D+00
MO Center= 1.7D+00, -9.7D-13, -5.5D-13, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.578251 2 Cl dxy 79 -1.055493 2 Cl dxz
84 -1.033587 2 Cl dxy 85 0.691236 2 Cl dxz
41 0.264038 1 K dxy 47 -0.208440 1 K dxy
35 -0.194017 1 K dxy 42 -0.176582 1 K dxz
48 0.139399 1 K dxz 36 0.129754 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.235780D+00
MO Center= 1.7D+00, 5.4D-13, 3.5D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.088075 2 Cl dxx 83 -0.682296 2 Cl dxx
80 -0.548804 2 Cl dyy 82 -0.527684 2 Cl dzz
86 0.502561 2 Cl dyy 28 0.494468 1 K px
88 0.488645 2 Cl dzz 64 -0.479731 2 Cl s
46 0.464709 1 K dxx 74 0.456306 2 Cl px
Vector 73 Occ=0.000000D+00 E= 3.547269D+00
MO Center= -1.6D+00, -7.1D-14, -1.1D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100453 1 K pz 21 -1.823511 1 K pz
23 1.404670 1 K py 20 -1.219467 1 K py
27 -0.993595 1 K pz 26 -0.664464 1 K py
14 0.526244 1 K pz 13 0.351924 1 K py
30 0.301131 1 K pz 29 0.201380 1 K py
Vector 74 Occ=0.000000D+00 E= 3.547545D+00
MO Center= -1.6D+00, 9.8D-15, 3.7D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100532 1 K py 20 -1.823503 1 K py
24 -1.404724 1 K pz 21 1.219462 1 K pz
26 -0.993690 1 K py 27 0.664527 1 K pz
13 0.526227 1 K py 14 -0.351912 1 K pz
29 0.301138 1 K py 30 -0.201385 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.581678D+00
MO Center= -1.6D+00, 5.1D-14, 7.7D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.563986 1 K px 19 -2.199348 1 K px
25 -1.246303 1 K px 12 0.631222 1 K px
57 0.482413 2 Cl s 28 0.435503 1 K px
7 0.318223 1 K s 74 -0.243974 2 Cl px
65 0.241034 2 Cl px 56 -0.238195 2 Cl s
Vector 76 Occ=0.000000D+00 E= 4.253298D+00
MO Center= 1.6D+00, 6.0D-14, 6.3D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.376913 2 Cl s 56 7.349911 2 Cl s
6 -5.802060 1 K s 5 3.688587 1 K s
86 -3.660284 2 Cl dyy 88 -3.660570 2 Cl dzz
83 -3.638715 2 Cl dxx 55 -3.584148 2 Cl s
77 -3.123494 2 Cl dxx 80 -3.108912 2 Cl dyy
Vector 77 Occ=0.000000D+00 E= 4.357107D+00
MO Center= -1.5D+00, 5.8D-14, 9.8D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.906517 1 K s 5 -23.022193 1 K s
40 -9.570146 1 K dxx 43 -9.531992 1 K dyy
45 -9.531955 1 K dzz 4 1.774599 1 K s
57 1.391221 2 Cl s 56 1.238625 2 Cl s
34 0.862599 1 K dxx 37 0.843068 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.406798D+01
MO Center= 1.7D+00, -1.5D-14, -1.5D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.071668 2 Cl s 57 3.661910 2 Cl s
54 -3.138925 2 Cl s 77 -2.532997 2 Cl dxx
80 -2.531892 2 Cl dyy 82 -2.532329 2 Cl dzz
83 -1.679749 2 Cl dxx 86 -1.682941 2 Cl dyy
88 -1.682862 2 Cl dzz 55 1.433279 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646197D+01
MO Center= -1.6D+00, 3.9D-16, 6.5D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.333442 1 K s 5 -18.650316 1 K s
4 5.951206 1 K s 40 -5.569586 1 K dxx
43 -5.563851 1 K dyy 45 -5.563849 1 K dzz
3 -3.127898 1 K s 34 1.790771 1 K dxx
37 1.788470 1 K dyy 39 1.788469 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.005581D+01
MO Center= -1.7D+00, 4.6D-15, 6.2D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.422634 1 K s 5 -48.805424 1 K s
40 -46.706524 1 K dxx 43 -46.772445 1 K dyy
45 -46.772449 1 K dzz 34 -26.270399 1 K dxx
37 -26.243836 1 K dyy 39 -26.243833 1 K dzz
3 -5.392114 1 K s 7 4.995174 1 K s
Vector 81 Occ=0.000000D+00 E= 2.557219D+01
MO Center= 1.7D+00, -4.3D-14, -6.5D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.857992 2 Cl pz 60 2.829566 2 Cl pz
70 -2.005662 2 Cl pz 62 1.911363 2 Cl py
59 1.892353 2 Cl py 69 -1.341344 2 Cl py
73 1.038331 2 Cl pz 72 0.694413 2 Cl py
76 -0.499787 2 Cl pz 75 -0.334247 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.558546D+01
MO Center= 1.7D+00, -8.9D-15, 7.3D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.857929 2 Cl py 59 2.829357 2 Cl py
69 -2.005125 2 Cl py 63 -1.911321 2 Cl pz
60 -1.892213 2 Cl pz 70 1.340985 2 Cl pz
72 1.038079 2 Cl py 73 -0.694245 2 Cl pz
75 -0.499626 2 Cl py 76 0.334139 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569830D+01
MO Center= 1.7D+00, -3.8D-14, -3.2D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448393 2 Cl px 58 3.417481 2 Cl px
68 -2.439985 2 Cl px 6 -1.642467 1 K s
71 1.301036 2 Cl px 74 -0.701628 2 Cl px
57 0.477577 2 Cl s 43 0.407326 1 K dyy
45 0.407326 1 K dzz 40 0.370479 1 K dxx
Vector 84 Occ=0.000000D+00 E= 9.366997D+01
MO Center= -1.6D+00, 5.1D-17, 6.6D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929569 1 K pz 14 -0.640634 1 K pz
10 0.621699 1 K py 21 0.526893 1 K pz
13 -0.428458 1 K py 24 -0.384899 1 K pz
20 0.352387 1 K py 23 -0.257421 1 K py
27 0.159677 1 K pz 26 0.106793 1 K py
Vector 85 Occ=0.000000D+00 E= 9.366998D+01
MO Center= -1.6D+00, 9.3D-17, -5.2D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929569 1 K py 13 -0.640635 1 K py
11 -0.621699 1 K pz 20 0.526894 1 K py
14 0.428458 1 K pz 23 -0.384900 1 K py
21 -0.352388 1 K pz 24 0.257422 1 K pz
26 0.159678 1 K py 27 -0.106793 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.368932D+01
MO Center= -1.6D+00, 7.7D-17, 1.1D-16, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118383 1 K px 12 -0.771329 1 K px
19 0.637033 1 K px 22 -0.470088 1 K px
25 0.199829 1 K px 57 -0.084292 2 Cl s
28 -0.075036 1 K px 7 -0.053685 1 K s
6 -0.045884 1 K s 65 -0.038269 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208342D+02
MO Center= 1.7D+00, 3.7D-16, 3.4D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978253 2 Cl s 54 -1.762315 2 Cl s
52 -1.555113 2 Cl s 56 1.136923 2 Cl s
57 0.821647 2 Cl s 55 0.799446 2 Cl s
77 -0.600409 2 Cl dxx 80 -0.600117 2 Cl dyy
82 -0.600123 2 Cl dzz 83 -0.373379 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937614D+02
MO Center= -1.6D+00, 1.9D-17, 1.5D-17, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.242074 1 K s 40 -4.669233 1 K dxx
43 -4.679182 1 K dyy 45 -4.679182 1 K dzz
34 -3.819684 1 K dxx 37 -3.815821 1 K dyy
39 -3.815821 1 K dzz 4 -1.918239 1 K s
2 -1.846866 1 K s 5 -1.730847 1 K s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 19 20
overlap 1.000 0.737 1.000 1.000 0.737 0.996 1.000 1.000 1.000 0.998
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 30 29
overlap 1.000 0.999 0.997 1.000 0.989 1.000 0.988 0.999 0.983 0.984
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 33 34 36 38 37 39 40
overlap 1.000 0.999 0.978 0.999 1.000 1.000 0.980 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 47 44 41 43 46 45 50 48 49
overlap 0.976 0.724 0.741 0.999 0.988 0.741 0.738 0.996 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 55 56 57 58 59 60
overlap 0.977 0.999 0.999 0.996 1.000 1.000 0.999 1.000 0.999 0.849
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 69 68 70
overlap 0.849 1.000 1.000 1.000 1.000 1.000 0.984 0.972 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 0.989 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88
beta 81 82 83 84 85 86 87 88
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
center of mass
--------------
x = -0.02670261 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 723.819744257222 0.000000000000
0.000000000000 0.000000000000 723.819744257222
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -17.000000 36.000000
1 1 0 0 -2.607410 -2.365692 0.891236 -1.132954
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -5.586087 -184.620395 -173.392129 352.426437
2 1 1 0 0.000000 -0.000000 0.000000 -0.000000
2 1 0 1 0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -15.788777 -8.477474 -7.311304 0.000000
2 0 1 1 0.775226 -0.005425 0.780651 0.000000
2 0 0 2 -15.148046 -8.481955 -6.666091 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.990905 0.000000 0.000000 0.000006 0.000000 0.000000
2 Cl 3.276132 0.000000 0.000000 -0.000006 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 1.00 |
----------------------------------------
| WALL | 0.01 | 1.17 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -1059.93691694 -2.3D-07 0.00001 0.00001 0.00211 0.00366 72.8
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 3.31637 -0.00001
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
Time after variat. SCF: 74.1
Time prior to 1st pass: 74.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253836
Stack Space remaining (MW): 62.26 62258348
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1059.9369169446 -1.11D+03 9.04D-07 1.22D-09 75.0
9.26D-07 1.18D-09
d= 0,ls=0.0,diis 2 -1059.9369169455 -9.08D-10 1.64D-07 2.22D-10 75.7
1.42D-07 1.84D-10
Total DFT energy = -1059.936916945527
One electron energy = -1555.261513051100
Coulomb energy = 505.310118586063
Exchange-Corr. energy = -61.516624800068
Nuclear repulsion energy = 51.531102319578
Numeric. integr. density = 34.999999963344
Total iterative time = 1.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300055D+02
MO Center= -1.6D+00, 2.3D-18, -7.8D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121120 1 K s 5 0.054344 1 K s
3 0.035871 1 K s 40 0.030323 1 K dxx
43 0.030344 1 K dyy 45 0.030344 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017700D+02
MO Center= 1.7D+00, 3.3D-17, 4.8D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653940 2 Cl s 52 0.411620 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342299D+01
MO Center= -1.6D+00, -1.8D-15, -2.8D-15, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560616 1 K s 3 0.528597 1 K s
2 -0.336805 1 K s 6 -0.223471 1 K s
5 0.172477 1 K s 1 -0.119986 1 K s
40 0.054736 1 K dxx 43 0.054813 1 K dyy
45 0.054813 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076858D+01
MO Center= -1.6D+00, -2.0D-16, -3.3D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761520 1 K pz 13 0.509290 1 K py
11 0.081882 1 K pz 21 0.064942 1 K pz
10 0.054761 1 K py 20 0.043432 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076855D+01
MO Center= -1.6D+00, 2.2D-17, -2.8D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761521 1 K py 14 -0.509290 1 K pz
10 0.081882 1 K py 20 0.064940 1 K py
11 -0.054761 1 K pz 21 -0.043431 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076841D+01
MO Center= -1.6D+00, 1.5D-15, 2.5D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916132 1 K px 9 0.098507 1 K px
19 0.078128 1 K px
Vector 7 Occ=1.000000D+00 E=-9.680103D+00
MO Center= 1.7D+00, -1.0D-14, 5.8D-15, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.612125 2 Cl s 54 0.501409 2 Cl s
53 -0.327394 2 Cl s 52 -0.121807 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.455547D+00
MO Center= 1.7D+00, 3.2D-14, 5.1D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025330 2 Cl pz 59 0.685712 2 Cl py
63 0.277248 2 Cl pz 62 0.185416 2 Cl py
70 0.044083 2 Cl pz 69 0.029481 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.432687D+00
MO Center= 1.7D+00, -6.9D-14, -1.4D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234112 2 Cl px 61 0.333563 2 Cl px
68 0.051755 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.431788D+00
MO Center= 1.7D+00, -2.3D-14, 1.5D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025887 2 Cl py 60 -0.686085 2 Cl pz
62 0.277274 2 Cl py 63 -0.185433 2 Cl pz
69 0.042947 2 Cl py 70 -0.028722 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.595319D+00
MO Center= -1.6D+00, -1.6D-13, -2.4D-13, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890303 1 K s 5 0.510773 1 K s
4 -0.430519 1 K s 3 -0.276600 1 K s
2 0.123016 1 K s 40 -0.066314 1 K dxx
43 -0.065711 1 K dyy 45 -0.065662 1 K dzz
1 0.041532 1 K s 34 -0.026954 1 K dxx
Vector 12 Occ=1.000000D+00 E=-1.014250D+00
MO Center= 1.7D+00, 1.0D-12, 1.1D-12, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.746410 2 Cl s 55 -0.416725 2 Cl s
57 0.329703 2 Cl s 54 -0.227870 2 Cl s
53 0.111623 2 Cl s 88 0.073072 2 Cl dzz
86 0.057809 2 Cl dyy 83 0.051925 2 Cl dxx
22 0.044656 1 K px 52 0.038930 2 Cl s
Vector 13 Occ=1.000000D+00 E=-9.619228D-01
MO Center= -1.6D+00, -6.7D-14, -1.0D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.452207 1 K pz 23 0.302425 1 K py
27 0.291881 1 K pz 14 -0.264858 1 K pz
21 0.218060 1 K pz 26 0.195203 1 K py
13 -0.177130 1 K py 20 0.145833 1 K py
11 -0.026364 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.616617D-01
MO Center= -1.6D+00, -9.8D-14, -1.5D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452355 1 K py 24 -0.302524 1 K pz
26 0.291720 1 K py 13 -0.264896 1 K py
20 0.218093 1 K py 27 -0.195095 1 K pz
14 0.177156 1 K pz 21 -0.145855 1 K pz
10 -0.026368 1 K py
Vector 15 Occ=1.000000D+00 E=-9.604913D-01
MO Center= -1.6D+00, -6.7D-14, -1.1D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.542346 1 K px 25 0.348602 1 K px
12 -0.317411 1 K px 19 0.261380 1 K px
56 -0.081687 2 Cl s 55 0.042969 2 Cl s
9 -0.031596 1 K px 57 -0.026185 2 Cl s
28 0.025464 1 K px
Vector 16 Occ=1.000000D+00 E=-5.724045D-01
MO Center= 1.7D+00, -1.8D-12, -2.6D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.505006 2 Cl pz 72 0.337734 2 Cl py
60 -0.305095 2 Cl pz 76 0.270551 2 Cl pz
70 0.230847 2 Cl pz 59 -0.204039 2 Cl py
75 0.180936 2 Cl py 69 0.154384 2 Cl py
63 -0.075429 2 Cl pz 62 -0.050445 2 Cl py
Vector 17 Occ=1.000000D+00 E=-5.261255D-01
MO Center= 1.7D+00, 2.1D-12, 2.0D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.574967 2 Cl px 74 0.362852 2 Cl px
58 -0.354498 2 Cl px 68 0.269244 2 Cl px
57 -0.087916 2 Cl s 61 -0.087189 2 Cl px
65 -0.081452 2 Cl px 56 0.070546 2 Cl s
7 -0.047148 1 K s 28 -0.045918 1 K px
Vector 18 Occ=1.000000D+00 E=-5.172086D-01
MO Center= 1.7D+00, -8.4D-13, 3.3D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.486341 2 Cl py 73 -0.325251 2 Cl pz
59 -0.298436 2 Cl py 75 0.294546 2 Cl py
69 0.227330 2 Cl py 60 0.199585 2 Cl pz
76 -0.196986 2 Cl pz 70 -0.152032 2 Cl pz
62 -0.073377 2 Cl py 63 0.049073 2 Cl pz
Vector 19 Occ=0.000000D+00 E=-2.094085D-01
MO Center= -1.7D+00, -1.2D-11, -1.8D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.633184 1 K s 6 -0.455517 1 K s
51 0.162777 1 K dzz 49 0.160202 1 K dyy
4 0.123577 1 K s 46 0.121455 1 K dxx
8 0.114264 1 K s 57 -0.107065 2 Cl s
5 -0.101568 1 K s 56 -0.085869 2 Cl s
Vector 20 Occ=0.000000D+00 E=-1.343330D-01
MO Center= -1.4D+00, -3.4D-11, -5.0D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.650146 1 K pz 29 0.436892 1 K py
33 0.210883 1 K pz 24 -0.154801 1 K pz
32 0.141742 1 K py 23 -0.104023 1 K py
73 -0.072220 2 Cl pz 48 0.063187 1 K dxz
14 0.061442 1 K pz 67 0.057658 2 Cl pz
Vector 21 Occ=0.000000D+00 E=-1.326473D-01
MO Center= -1.5D+00, -5.8D-12, -8.2D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.652670 1 K py 30 -0.438617 1 K pz
32 0.222356 1 K py 23 -0.155485 1 K py
33 -0.149402 1 K pz 24 0.104492 1 K pz
72 -0.067885 2 Cl py 13 0.061613 1 K py
20 -0.052669 1 K py 73 0.045637 2 Cl pz
Vector 22 Occ=0.000000D+00 E=-1.315951D-01
MO Center= -1.4D+00, 3.5D-11, 5.2D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.645905 1 K px 31 0.386650 1 K px
57 -0.272334 2 Cl s 46 -0.223840 1 K dxx
8 0.170183 1 K s 64 0.153715 2 Cl s
22 -0.152550 1 K px 56 -0.152618 2 Cl s
55 0.078521 2 Cl s 12 0.063868 1 K px
Vector 23 Occ=0.000000D+00 E=-1.043730D-01
MO Center= -1.5D+00, -1.9D-12, -2.8D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.970296 1 K dxz 47 0.649215 1 K dxy
36 0.355152 1 K dxz 42 0.346245 1 K dxz
67 0.296665 2 Cl pz 35 0.237630 1 K dxy
41 0.231672 1 K dxy 66 0.198553 2 Cl py
33 -0.127877 1 K pz 76 -0.117575 2 Cl pz
Vector 24 Occ=0.000000D+00 E=-1.022918D-01
MO Center= -1.4D+00, 1.0D-12, 1.8D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.979501 1 K dxy 48 -0.655411 1 K dxz
35 0.360856 1 K dxy 41 0.352716 1 K dxy
66 0.287029 2 Cl py 36 -0.241457 1 K dxz
42 -0.236009 1 K dxz 67 -0.191995 2 Cl pz
75 -0.132238 2 Cl py 32 -0.107778 1 K py
Vector 25 Occ=0.000000D+00 E=-9.739847D-02
MO Center= -1.5D+00, 5.5D-13, 9.6D-13, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.148346 1 K dyz 38 0.423281 1 K dyz
44 0.415273 1 K dyz 51 0.273370 1 K dzz
64 -0.230496 2 Cl s 57 0.198146 2 Cl s
49 -0.181994 1 K dyy 7 0.166356 1 K s
46 -0.129623 1 K dxx 39 0.106845 1 K dzz
Vector 26 Occ=0.000000D+00 E=-9.737200D-02
MO Center= -1.6D+00, 3.0D-12, 4.4D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.588189 1 K dyy 51 -0.589591 1 K dzz
50 0.468104 1 K dyz 37 0.216727 1 K dyy
39 -0.217427 1 K dzz 43 0.212684 1 K dyy
45 -0.213240 1 K dzz 38 0.172551 1 K dyz
44 0.169279 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.669636D-02
MO Center= -4.1D-01, 1.0D-11, 1.5D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.019467 2 Cl s 57 -0.868515 2 Cl s
7 -0.708467 1 K s 46 0.579372 1 K dxx
28 -0.328548 1 K px 50 0.261244 1 K dyz
49 -0.258111 1 K dyy 40 0.236654 1 K dxx
34 0.212284 1 K dxx 15 0.162965 1 K s
Vector 28 Occ=0.000000D+00 E=-7.790281D-02
MO Center= -1.9D+00, -2.2D-11, -3.2D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.503926 1 K s 8 -1.263379 1 K s
15 -0.572116 1 K s 46 0.278537 1 K dxx
28 0.260494 1 K px 6 -0.240790 1 K s
74 0.114268 2 Cl px 40 0.103713 1 K dxx
57 -0.100657 2 Cl s 71 0.096164 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.816673D-02
MO Center= -1.2D+00, 3.1D-11, 4.6D-11, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -0.646867 1 K pz 18 0.607972 1 K pz
29 -0.430437 1 K py 17 0.404535 1 K py
33 0.373316 1 K pz 32 0.248289 1 K py
67 0.199433 2 Cl pz 66 0.133011 2 Cl py
24 0.085382 1 K pz 48 -0.066122 1 K dxz
Vector 30 Occ=0.000000D+00 E=-5.739975D-02
MO Center= -1.3D+00, 3.2D-12, -5.7D-13, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.629821 1 K py 17 0.624902 1 K py
30 0.419069 1 K pz 18 -0.415815 1 K pz
32 0.363717 1 K py 33 -0.242133 1 K pz
66 0.158268 2 Cl py 67 -0.104998 2 Cl pz
23 0.084357 1 K py 24 -0.056129 1 K pz
Vector 31 Occ=0.000000D+00 E=-5.533086D-02
MO Center= -1.4D+00, 2.2D-12, 6.2D-12, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.824231 1 K px 28 -0.644593 1 K px
7 0.369912 1 K s 8 -0.351393 1 K s
65 0.229207 2 Cl px 31 0.227978 1 K px
57 0.217603 2 Cl s 74 -0.182635 2 Cl px
46 -0.179541 1 K dxx 71 -0.110735 2 Cl px
Vector 32 Occ=0.000000D+00 E=-3.753167D-02
MO Center= -8.1D-02, -5.5D-11, -7.8D-11, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.350423 1 K s 7 -2.892839 1 K s
15 -1.630161 1 K s 28 -0.760847 1 K px
64 0.660690 2 Cl s 57 -0.426909 2 Cl s
31 0.406280 1 K px 65 -0.341774 2 Cl px
16 -0.220101 1 K px 6 0.179362 1 K s
Vector 33 Occ=0.000000D+00 E=-3.094335D-02
MO Center= 1.0D+00, 4.4D-11, 6.5D-11, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.106345 2 Cl pz 66 0.743227 2 Cl py
18 -0.471790 1 K pz 30 -0.473098 1 K pz
48 -0.403423 1 K dxz 76 -0.359439 2 Cl pz
17 -0.316938 1 K py 29 -0.317849 1 K py
33 0.276137 1 K pz 47 -0.270967 1 K dxy
Vector 34 Occ=0.000000D+00 E=-2.814464D-02
MO Center= 1.1D+00, -1.2D-11, -1.1D-11, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.620111 1 K s 7 -1.447795 1 K s
64 -1.278159 2 Cl s 65 -1.053035 2 Cl px
57 0.854748 2 Cl s 31 0.516209 1 K px
74 0.451777 2 Cl px 46 0.340045 1 K dxx
16 0.311877 1 K px 15 -0.156698 1 K s
Vector 35 Occ=0.000000D+00 E=-2.680439D-02
MO Center= 9.3D-01, 2.4D-12, -1.1D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.054745 2 Cl py 67 -0.708335 2 Cl pz
29 -0.607213 1 K py 17 -0.566082 1 K py
32 0.509778 1 K py 30 0.407868 1 K pz
18 0.380299 1 K pz 75 -0.374495 2 Cl py
47 -0.356864 1 K dxy 33 -0.342502 1 K pz
Vector 36 Occ=0.000000D+00 E=-1.969876D-02
MO Center= -3.5D+00, 1.1D-10, 1.6D-10, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.068815 1 K px 28 -1.565844 1 K px
16 -1.039986 1 K px 8 -0.771905 1 K s
65 -0.489412 2 Cl px 15 0.458523 1 K s
7 0.274580 1 K s 57 0.200429 2 Cl s
22 0.136206 1 K px 64 -0.096528 2 Cl s
Vector 37 Occ=0.000000D+00 E=-1.896600D-02
MO Center= -1.7D+00, -1.1D-10, -1.6D-10, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.631252 1 K pz 32 1.084998 1 K py
18 -0.889066 1 K pz 30 -0.864421 1 K pz
17 -0.591543 1 K py 29 -0.575314 1 K py
67 -0.559244 2 Cl pz 66 -0.370662 2 Cl py
48 0.205286 1 K dxz 76 0.186446 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.799486D-02
MO Center= -1.4D+00, 5.1D-12, -3.1D-12, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.577805 1 K py 33 -1.048628 1 K pz
17 -0.819701 1 K py 29 -0.792011 1 K py
66 -0.727183 2 Cl py 18 0.544598 1 K pz
30 0.526045 1 K pz 67 0.484526 2 Cl pz
75 0.261898 2 Cl py 47 0.247084 1 K dxy
Vector 39 Occ=0.000000D+00 E= 9.422516D-03
MO Center= 1.2D+00, 3.5D-12, 6.7D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.260503 2 Cl s 65 -2.339509 2 Cl px
57 -2.243341 2 Cl s 8 -1.797042 1 K s
28 -1.620537 1 K px 7 -0.619301 1 K s
31 -0.618986 1 K px 15 0.546373 1 K s
46 -0.531892 1 K dxx 88 0.461859 2 Cl dzz
Vector 40 Occ=0.000000D+00 E= 1.080767D-01
MO Center= -1.7D+00, -2.4D-12, -3.4D-12, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.817129 1 K s 8 -5.357207 1 K s
49 -2.324889 1 K dyy 51 -2.324537 1 K dzz
46 -2.179319 1 K dxx 5 -1.186035 1 K s
6 0.953776 1 K s 43 -0.929809 1 K dyy
45 -0.930309 1 K dzz 15 0.854356 1 K s
Vector 41 Occ=0.000000D+00 E= 2.162149D-01
MO Center= 6.9D-01, -3.6D-12, -5.4D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.027115 2 Cl dxz 84 0.686909 2 Cl dxy
42 0.523184 1 K dxz 48 -0.475271 1 K dxz
36 0.349535 1 K dxz 41 0.349896 1 K dxy
47 -0.317851 1 K dxy 79 0.259544 2 Cl dxz
35 0.233763 1 K dxy 76 -0.174610 2 Cl pz
Vector 42 Occ=0.000000D+00 E= 2.299764D-01
MO Center= 1.4D+00, 4.3D-12, 6.9D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.213326 2 Cl dyz 7 -0.556042 1 K s
88 0.416362 2 Cl dzz 65 0.382508 2 Cl px
8 0.357517 1 K s 81 0.313511 2 Cl dyz
83 -0.310539 2 Cl dxx 51 0.304984 1 K dzz
28 0.275545 1 K px 40 0.265997 1 K dxx
Vector 43 Occ=0.000000D+00 E= 2.374533D-01
MO Center= 1.6D+00, 4.9D-12, 7.3D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.682612 2 Cl dyy 88 -0.682611 2 Cl dzz
87 0.564182 2 Cl dyz 80 0.175198 2 Cl dyy
82 -0.175199 2 Cl dzz 81 0.144802 2 Cl dyz
49 0.124729 1 K dyy 51 -0.124730 1 K dzz
43 -0.118537 1 K dyy 45 0.118537 1 K dzz
Vector 44 Occ=0.000000D+00 E= 2.398317D-01
MO Center= 2.3D-01, -4.9D-12, -6.6D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.901476 2 Cl dxy 47 -0.661799 1 K dxy
41 0.627046 1 K dxy 85 -0.602895 2 Cl dxz
48 0.442595 1 K dxz 35 0.420155 1 K dxy
42 -0.419352 1 K dxz 36 -0.280988 1 K dxz
78 0.221374 2 Cl dxy 66 0.216202 2 Cl py
Vector 45 Occ=0.000000D+00 E= 2.667733D-01
MO Center= 3.8D-01, -6.0D-13, -1.1D-12, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.054632 1 K s 57 0.671266 2 Cl s
49 -0.593224 1 K dyy 87 0.570675 2 Cl dyz
86 -0.529749 2 Cl dyy 40 -0.519464 1 K dxx
74 0.480761 2 Cl px 8 -0.475423 1 K s
65 -0.455504 2 Cl px 51 -0.450357 1 K dzz
Vector 46 Occ=0.000000D+00 E= 2.837285D-01
MO Center= -1.4D+00, 8.7D-13, 1.3D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.626877 1 K dyy 51 -0.626626 1 K dzz
50 0.519382 1 K dyz 43 -0.484882 1 K dyy
45 0.484876 1 K dzz 44 -0.401814 1 K dyz
37 -0.330418 1 K dyy 39 0.330352 1 K dzz
38 -0.273786 1 K dyz 86 -0.160938 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 2.843795D-01
MO Center= -1.3D+00, 3.1D-12, 4.5D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.216538 1 K dyz 44 -0.938745 1 K dyz
38 -0.640061 1 K dyz 87 -0.396899 2 Cl dyz
51 0.365555 1 K dzz 57 -0.238647 2 Cl s
7 -0.236844 1 K s 45 -0.198566 1 K dzz
43 0.190473 1 K dyy 86 0.182390 2 Cl dyy
Vector 48 Occ=0.000000D+00 E= 2.934329D-01
MO Center= 1.7D+00, 2.2D-11, 3.2D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.930806 2 Cl pz 67 -1.308310 2 Cl pz
75 1.292126 2 Cl py 66 -0.875489 2 Cl py
73 -0.827543 2 Cl pz 72 -0.553832 2 Cl py
33 0.225848 1 K pz 85 0.210864 2 Cl dxz
60 0.174483 2 Cl pz 32 0.151145 1 K py
Vector 49 Occ=0.000000D+00 E= 3.147761D-01
MO Center= 1.8D+00, -3.9D-11, 2.1D-11, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.917745 2 Cl py 76 -1.283429 2 Cl pz
66 -1.270962 2 Cl py 67 0.850624 2 Cl pz
72 -0.848843 2 Cl py 73 0.568053 2 Cl pz
84 0.240014 2 Cl dxy 32 0.214807 1 K py
59 0.176252 2 Cl py 85 -0.160601 2 Cl dxz
Vector 50 Occ=0.000000D+00 E= 3.171421D-01
MO Center= 1.7D+00, 3.4D-12, -7.7D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.339211 2 Cl px 65 -1.508322 2 Cl px
71 -0.973417 2 Cl px 7 -0.806403 1 K s
57 0.581282 2 Cl s 28 0.485546 1 K px
25 -0.471983 1 K px 31 -0.402445 1 K px
22 0.361111 1 K px 46 0.347657 1 K dxx
Vector 51 Occ=0.000000D+00 E= 3.321955D-01
MO Center= -6.3D-01, 9.3D-12, 1.4D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.151299 1 K dxz 47 0.769966 1 K dxy
42 -0.723817 1 K dxz 85 0.694937 2 Cl dxz
36 -0.503993 1 K dxz 41 -0.484075 1 K dxy
84 0.464764 2 Cl dxy 35 -0.337061 1 K dxy
76 -0.273789 2 Cl pz 79 0.194032 2 Cl dxz
Vector 52 Occ=0.000000D+00 E= 3.463101D-01
MO Center= -1.6D-01, 6.7D-13, 3.1D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.057936 1 K dxy 84 0.850630 2 Cl dxy
48 -0.707530 1 K dxz 41 -0.634988 1 K dxy
85 -0.568884 2 Cl dxz 35 -0.447314 1 K dxy
42 0.424669 1 K dxz 36 0.299156 1 K dxz
75 -0.279121 2 Cl py 78 0.228568 2 Cl dxy
Vector 53 Occ=0.000000D+00 E= 3.547385D-01
MO Center= 1.2D+00, -3.0D-12, -2.7D-12, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.369310 2 Cl s 56 -3.998512 2 Cl s
64 -2.979850 2 Cl s 83 -2.517130 2 Cl dxx
88 -2.250354 2 Cl dzz 86 -2.229160 2 Cl dyy
8 0.856226 1 K s 65 0.781150 2 Cl px
31 0.654920 1 K px 74 -0.501186 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.468712D-01
MO Center= -6.8D-01, 2.3D-12, 3.2D-12, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.165089 1 K s 28 1.819565 1 K px
57 -1.367147 2 Cl s 64 -1.362136 2 Cl s
46 1.057371 1 K dxx 49 -0.839630 1 K dyy
51 -0.836948 1 K dzz 74 0.740837 2 Cl px
65 0.725514 2 Cl px 86 0.667641 2 Cl dyy
Vector 55 Occ=0.000000D+00 E= 5.153098D-01
MO Center= -1.6D+00, 1.6D-13, 2.4D-13, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.517051 1 K pz 24 -1.098512 1 K pz
26 1.014305 1 K py 30 -0.864296 1 K pz
23 -0.734469 1 K py 29 -0.577875 1 K py
33 0.525609 1 K pz 32 0.351431 1 K py
14 0.181300 1 K pz 18 -0.160846 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.160399D-01
MO Center= -1.6D+00, -5.7D-15, -5.7D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.516493 1 K py 23 -1.097746 1 K py
27 -1.013932 1 K pz 29 -0.865202 1 K py
24 0.733956 1 K pz 30 0.578472 1 K pz
32 0.525694 1 K py 33 -0.351473 1 K pz
13 0.181166 1 K py 17 -0.160833 1 K py
Vector 57 Occ=0.000000D+00 E= 5.704720D-01
MO Center= -9.0D-01, 1.6D-12, 2.3D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.681964 1 K px 57 -1.391401 2 Cl s
22 -1.212899 1 K px 74 1.074120 2 Cl px
28 -0.873112 1 K px 65 -0.838723 2 Cl px
56 0.678275 2 Cl s 7 -0.647032 1 K s
64 0.442914 2 Cl s 71 -0.421271 2 Cl px
Vector 58 Occ=0.000000D+00 E= 8.993415D-01
MO Center= -1.6D+00, 2.6D-13, 4.0D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.047965 1 K s 7 -2.658199 1 K s
5 -2.095171 1 K s 40 -1.654315 1 K dxx
43 -1.625061 1 K dyy 45 -1.625163 1 K dzz
46 1.177154 1 K dxx 8 1.010374 1 K s
49 0.955488 1 K dyy 51 0.955349 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.488846D+00
MO Center= 1.6D+00, 1.8D-13, 5.1D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.155344 2 Cl s 86 -4.232640 2 Cl dyy
88 -4.245154 2 Cl dzz 83 -4.208248 2 Cl dxx
64 -1.615534 2 Cl s 55 -1.494557 2 Cl s
80 -0.757558 2 Cl dyy 77 -0.733239 2 Cl dxx
82 -0.733144 2 Cl dzz 56 -0.686878 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.765471D+00
MO Center= -1.6D+00, 3.8D-14, 5.7D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.004027 1 K dyz 38 1.869450 1 K dyz
50 0.614416 1 K dyz 43 -0.572998 1 K dyy
45 0.571269 1 K dzz 37 0.534974 1 K dyy
39 -0.532452 1 K dzz 49 0.176124 1 K dyy
51 -0.174695 1 K dzz 81 -0.041394 2 Cl dyz
Vector 61 Occ=0.000000D+00 E= 1.765472D+00
MO Center= -1.6D+00, 3.8D-14, 5.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.144252 1 K dyz 38 1.067411 1 K dyz
43 1.000903 1 K dyy 45 -1.003129 1 K dzz
37 -0.933101 1 K dyy 39 0.936352 1 K dzz
50 0.350819 1 K dyz 51 0.308129 1 K dzz
49 -0.306289 1 K dyy
Vector 62 Occ=0.000000D+00 E= 1.775473D+00
MO Center= -1.5D+00, 1.1D-13, 1.7D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.918906 1 K dxz 36 1.776545 1 K dxz
41 -1.283358 1 K dxy 35 1.188147 1 K dxy
48 0.625952 1 K dxz 47 0.418634 1 K dxy
79 0.186938 2 Cl dxz 78 0.125023 2 Cl dxy
73 0.055349 2 Cl pz 67 -0.052800 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.776442D+00
MO Center= -1.5D+00, 4.3D-14, 5.8D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.922609 1 K dxy 35 1.778929 1 K dxy
42 1.285834 1 K dxz 36 -1.189741 1 K dxz
47 0.628977 1 K dxy 48 -0.420658 1 K dxz
78 0.169308 2 Cl dxy 79 -0.113233 2 Cl dxz
66 -0.056060 2 Cl py 72 0.047228 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.828982D+00
MO Center= -1.3D+00, 1.2D-12, 1.7D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.455219 1 K dxx 57 -1.456850 2 Cl s
34 -1.170899 1 K dxx 64 0.694388 2 Cl s
7 -0.674658 1 K s 37 0.618858 1 K dyy
39 0.615804 1 K dzz 43 -0.558657 1 K dyy
45 -0.555271 1 K dzz 46 -0.539596 1 K dxx
Vector 65 Occ=0.000000D+00 E= 2.015272D+00
MO Center= 1.7D+00, -4.5D-12, -6.4D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.771052 2 Cl pz 70 1.635359 2 Cl pz
72 -1.184472 2 Cl py 69 1.093722 2 Cl py
76 1.080639 2 Cl pz 75 0.722722 2 Cl py
60 -0.640960 2 Cl pz 67 -0.521763 2 Cl pz
59 -0.428672 2 Cl py 66 -0.348948 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.059075D+00
MO Center= 1.7D+00, -2.3D-12, -1.7D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.765969 2 Cl py 69 1.636125 2 Cl py
73 1.181075 2 Cl pz 70 -1.094235 2 Cl pz
75 1.068954 2 Cl py 76 -0.714917 2 Cl pz
59 -0.641525 2 Cl py 66 -0.514940 2 Cl py
60 0.429049 2 Cl pz 67 0.344395 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.102818D+00
MO Center= 1.5D+00, 6.3D-12, 7.0D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.069245 2 Cl px 68 -1.863906 2 Cl px
57 1.418497 2 Cl s 74 -1.345567 2 Cl px
65 0.877058 2 Cl px 58 0.721825 2 Cl px
64 -0.548955 2 Cl s 83 -0.550066 2 Cl dxx
86 -0.392286 2 Cl dyy 7 0.380572 1 K s
Vector 68 Occ=0.000000D+00 E= 2.111244D+00
MO Center= 1.8D+00, -3.6D-12, -5.3D-12, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.703903 2 Cl dyz 87 -1.091374 2 Cl dyz
71 0.479190 2 Cl px 82 0.465825 2 Cl dzz
68 -0.426288 2 Cl px 74 -0.340778 2 Cl px
80 -0.238312 2 Cl dyy 86 0.226533 2 Cl dyy
88 -0.224477 2 Cl dzz 83 0.177696 2 Cl dxx
Vector 69 Occ=0.000000D+00 E= 2.113503D+00
MO Center= 1.7D+00, 3.0D-12, 4.1D-12, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.881779 2 Cl dyy 82 -0.881780 2 Cl dzz
81 0.728789 2 Cl dyz 86 -0.564683 2 Cl dyy
88 0.564683 2 Cl dzz 87 -0.466710 2 Cl dyz
43 -0.032799 1 K dyy 45 0.032799 1 K dzz
44 -0.027109 1 K dyz 37 0.025313 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.131619D+00
MO Center= 1.7D+00, 2.2D-12, 3.3D-12, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.574992 2 Cl dxz 78 1.053311 2 Cl dxy
85 -1.037666 2 Cl dxz 84 -0.693962 2 Cl dxy
42 0.288299 1 K dxz 48 -0.217870 1 K dxz
36 -0.215594 1 K dxz 41 0.192806 1 K dxy
47 -0.145705 1 K dxy 35 -0.144183 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.167015D+00
MO Center= 1.7D+00, -1.7D-12, -1.7D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.577866 2 Cl dxy 79 -1.055233 2 Cl dxz
84 -1.034256 2 Cl dxy 85 0.691682 2 Cl dxz
41 0.266277 1 K dxy 47 -0.209258 1 K dxy
35 -0.196016 1 K dxy 42 -0.178079 1 K dxz
48 0.139946 1 K dxz 36 0.131090 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.225447D+00
MO Center= 1.7D+00, 7.4D-15, -5.7D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.058391 2 Cl dxx 83 -0.715987 2 Cl dxx
80 -0.606464 2 Cl dyy 28 0.491027 1 K px
64 -0.490841 2 Cl s 86 0.486893 2 Cl dyy
82 -0.477527 2 Cl dzz 46 0.461280 1 K dxx
74 0.448464 2 Cl px 71 -0.423495 2 Cl px
Vector 73 Occ=0.000000D+00 E= 3.547276D+00
MO Center= -1.6D+00, -8.1D-14, -1.2D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100410 1 K pz 21 -1.823471 1 K pz
23 1.404741 1 K py 20 -1.219526 1 K py
27 -0.993577 1 K pz 26 -0.664498 1 K py
14 0.526232 1 K pz 13 0.351940 1 K py
30 0.301104 1 K pz 29 0.201377 1 K py
Vector 74 Occ=0.000000D+00 E= 3.547549D+00
MO Center= -1.6D+00, 1.1D-14, 2.7D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100486 1 K py 20 -1.823464 1 K py
24 -1.404792 1 K pz 21 1.219521 1 K pz
26 -0.993669 1 K py 27 0.664560 1 K pz
13 0.526216 1 K py 14 -0.351930 1 K pz
29 0.301133 1 K py 30 -0.201396 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.581548D+00
MO Center= -1.6D+00, 5.5D-14, 8.2D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.563820 1 K px 19 -2.199351 1 K px
25 -1.246068 1 K px 12 0.631241 1 K px
57 0.464614 2 Cl s 28 0.435845 1 K px
7 0.318092 1 K s 56 -0.248795 2 Cl s
74 -0.242917 2 Cl px 65 0.240522 2 Cl px
Vector 76 Occ=0.000000D+00 E= 4.232370D+00
MO Center= 1.7D+00, 7.2D-14, 8.1D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.440535 2 Cl s 56 7.380361 2 Cl s
6 -4.783687 1 K s 86 -3.685802 2 Cl dyy
88 -3.688568 2 Cl dzz 83 -3.662783 2 Cl dxx
55 -3.601243 2 Cl s 77 -3.140869 2 Cl dxx
80 -3.125113 2 Cl dyy 82 -3.122159 2 Cl dzz
Vector 77 Occ=0.000000D+00 E= 4.356621D+00
MO Center= -1.5D+00, 6.4D-14, 1.1D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.056213 1 K s 5 -23.117289 1 K s
40 -9.608715 1 K dxx 43 -9.572380 1 K dyy
45 -9.572356 1 K dzz 4 1.781978 1 K s
57 1.157154 2 Cl s 56 1.030069 2 Cl s
34 0.864789 1 K dxx 37 0.846307 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.405077D+01
MO Center= 1.7D+00, -1.5D-14, -1.4D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.069340 2 Cl s 57 3.662707 2 Cl s
54 -3.139367 2 Cl s 77 -2.532720 2 Cl dxx
80 -2.530824 2 Cl dyy 82 -2.530301 2 Cl dzz
83 -1.679623 2 Cl dxx 86 -1.683102 2 Cl dyy
88 -1.683323 2 Cl dzz 55 1.433976 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646197D+01
MO Center= -1.6D+00, 4.3D-16, 7.6D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.332784 1 K s 5 -18.650143 1 K s
4 5.951208 1 K s 40 -5.569420 1 K dxx
43 -5.563689 1 K dyy 45 -5.563689 1 K dzz
3 -3.127880 1 K s 34 1.790859 1 K dxx
37 1.788560 1 K dyy 39 1.788560 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.005610D+01
MO Center= -1.7D+00, 5.6D-15, 5.4D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.423218 1 K s 5 -48.805649 1 K s
40 -46.706678 1 K dxx 43 -46.772590 1 K dyy
45 -46.772594 1 K dzz 34 -26.270454 1 K dxx
37 -26.243893 1 K dyy 39 -26.243891 1 K dzz
3 -5.392140 1 K s 7 4.995317 1 K s
Vector 81 Occ=0.000000D+00 E= 2.554022D+01
MO Center= 1.7D+00, -6.7D-14, -1.0D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.857851 2 Cl pz 60 2.829047 2 Cl pz
70 -2.004848 2 Cl pz 62 1.911268 2 Cl py
59 1.892004 2 Cl py 69 -1.340798 2 Cl py
73 1.038542 2 Cl pz 72 0.694554 2 Cl py
76 -0.500176 2 Cl pz 75 -0.334506 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.557961D+01
MO Center= 1.7D+00, -9.0D-15, 7.5D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.857895 2 Cl py 59 2.829235 2 Cl py
69 -2.004894 2 Cl py 63 -1.911297 2 Cl pz
60 -1.892130 2 Cl pz 70 1.340829 2 Cl pz
72 1.038100 2 Cl py 73 -0.694259 2 Cl pz
75 -0.499693 2 Cl py 76 0.334184 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569242D+01
MO Center= 1.7D+00, -1.8D-14, -2.5D-15, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448348 2 Cl px 58 3.417330 2 Cl px
68 -2.439704 2 Cl px 6 -1.664950 1 K s
71 1.301060 2 Cl px 74 -0.701673 2 Cl px
57 0.477333 2 Cl s 43 0.412893 1 K dyy
45 0.412893 1 K dzz 40 0.376092 1 K dxx
Vector 84 Occ=0.000000D+00 E= 9.366996D+01
MO Center= -1.6D+00, 7.9D-18, 1.5D-18, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929568 1 K pz 14 -0.640634 1 K pz
10 0.621700 1 K py 21 0.526892 1 K pz
13 -0.428459 1 K py 24 -0.384899 1 K pz
20 0.352388 1 K py 23 -0.257422 1 K py
27 0.159677 1 K pz 26 0.106793 1 K py
Vector 85 Occ=0.000000D+00 E= 9.366998D+01
MO Center= -1.6D+00, 9.3D-17, -5.2D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929568 1 K py 13 -0.640634 1 K py
11 -0.621700 1 K pz 20 0.526893 1 K py
14 0.428459 1 K pz 23 -0.384900 1 K py
21 -0.352389 1 K pz 24 0.257423 1 K pz
26 0.159678 1 K py 27 -0.106794 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.368930D+01
MO Center= -1.6D+00, 1.1D-16, 1.6D-16, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118383 1 K px 12 -0.771328 1 K px
19 0.637029 1 K px 22 -0.470080 1 K px
25 0.199821 1 K px 57 -0.084220 2 Cl s
28 -0.075045 1 K px 7 -0.053659 1 K s
6 -0.045728 1 K s 65 -0.038249 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208278D+02
MO Center= 1.7D+00, 3.5D-16, 3.0D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978244 2 Cl s 54 -1.762303 2 Cl s
52 -1.555118 2 Cl s 56 1.136883 2 Cl s
57 0.821601 2 Cl s 55 0.799439 2 Cl s
77 -0.600388 2 Cl dxx 80 -0.600091 2 Cl dyy
82 -0.600088 2 Cl dzz 83 -0.373363 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937614D+02
MO Center= -1.6D+00, 2.2D-17, 1.5D-17, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.242271 1 K s 40 -4.669283 1 K dxx
43 -4.679231 1 K dyy 45 -4.679231 1 K dzz
34 -3.819711 1 K dxx 37 -3.815847 1 K dyy
39 -3.815847 1 K dzz 4 -1.918239 1 K s
2 -1.846867 1 K s 5 -1.730900 1 K s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300055D+02
MO Center= -1.6D+00, 2.4D-18, -7.7D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121120 1 K s 5 0.054344 1 K s
3 0.035871 1 K s 40 0.030323 1 K dxx
43 0.030344 1 K dyy 45 0.030344 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017631D+02
MO Center= 1.7D+00, 2.4D-17, 3.6D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653937 2 Cl s 52 0.411650 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342299D+01
MO Center= -1.6D+00, -2.0D-15, -2.5D-15, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560615 1 K s 3 0.528597 1 K s
2 -0.336805 1 K s 6 -0.223478 1 K s
5 0.172480 1 K s 1 -0.119986 1 K s
40 0.054738 1 K dxx 43 0.054815 1 K dyy
45 0.054814 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076858D+01
MO Center= -1.6D+00, 9.5D-17, 1.1D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761517 1 K pz 13 0.509293 1 K py
11 0.081882 1 K pz 21 0.064942 1 K pz
10 0.054761 1 K py 20 0.043432 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076856D+01
MO Center= -1.6D+00, 1.1D-16, -3.3D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761518 1 K py 14 -0.509294 1 K pz
10 0.081882 1 K py 20 0.064940 1 K py
11 -0.054761 1 K pz 21 -0.043431 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076842D+01
MO Center= -1.6D+00, 1.4D-15, 2.0D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916132 1 K px 9 0.098507 1 K px
19 0.078127 1 K px
Vector 7 Occ=1.000000D+00 E=-9.673428D+00
MO Center= 1.7D+00, -2.0D-14, -9.3D-15, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.613125 2 Cl s 54 0.500654 2 Cl s
53 -0.327306 2 Cl s 52 -0.121784 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.433207D+00
MO Center= 1.7D+00, 6.1D-14, 9.4D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025367 2 Cl pz 59 0.685738 2 Cl py
63 0.277317 2 Cl pz 62 0.185462 2 Cl py
70 0.044436 2 Cl pz 69 0.029718 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.428673D+00
MO Center= 1.7D+00, -8.9D-14, -1.7D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234231 2 Cl px 61 0.333658 2 Cl px
68 0.051736 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.427803D+00
MO Center= 1.7D+00, -2.3D-14, 1.3D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025988 2 Cl py 60 -0.686153 2 Cl pz
62 0.277354 2 Cl py 63 -0.185486 2 Cl pz
69 0.042928 2 Cl py 70 -0.028709 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.595337D+00
MO Center= -1.6D+00, -1.6D-13, -2.4D-13, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890429 1 K s 5 0.510736 1 K s
4 -0.430521 1 K s 3 -0.276604 1 K s
2 0.123016 1 K s 40 -0.066349 1 K dxx
43 -0.065744 1 K dyy 45 -0.065698 1 K dzz
1 0.041532 1 K s 34 -0.026966 1 K dxx
Vector 12 Occ=1.000000D+00 E=-9.658517D-01
MO Center= -1.1D-01, 5.0D-13, 4.9D-13, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.475011 2 Cl s 22 0.398900 1 K px
55 -0.271692 2 Cl s 25 0.259744 1 K px
57 0.240522 2 Cl s 12 -0.234511 1 K px
19 0.193227 1 K px 54 -0.152837 2 Cl s
53 0.074367 2 Cl s 83 0.046026 2 Cl dxx
Vector 13 Occ=1.000000D+00 E=-9.619237D-01
MO Center= -1.6D+00, 3.0D-14, 4.2D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.452198 1 K pz 23 0.302420 1 K py
27 0.291883 1 K pz 14 -0.264858 1 K pz
21 0.218063 1 K pz 26 0.195205 1 K py
13 -0.177131 1 K py 20 0.145835 1 K py
11 -0.026364 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.616769D-01
MO Center= -1.6D+00, -1.0D-13, -1.5D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452359 1 K py 24 -0.302527 1 K pz
26 0.291712 1 K py 13 -0.264897 1 K py
20 0.218095 1 K py 27 -0.195090 1 K pz
14 0.177157 1 K pz 21 -0.145857 1 K pz
10 -0.026368 1 K py
Vector 15 Occ=1.000000D+00 E=-9.550324D-01
MO Center= 2.4D-01, 2.6D-13, 9.3D-14, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.543303 2 Cl s 22 -0.370145 1 K px
55 -0.306754 2 Cl s 57 0.259965 2 Cl s
25 -0.234747 1 K px 12 0.215646 1 K px
19 -0.177482 1 K px 54 -0.172150 2 Cl s
53 0.083744 2 Cl s 83 0.047962 2 Cl dxx
Vector 16 Occ=1.000000D+00 E=-5.100882D-01
MO Center= 1.7D+00, 2.0D-12, 1.9D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.565252 2 Cl px 74 0.373100 2 Cl px
58 -0.350886 2 Cl px 68 0.267112 2 Cl px
57 -0.087223 2 Cl s 61 -0.085940 2 Cl px
65 -0.082143 2 Cl px 56 0.071914 2 Cl s
28 -0.050577 1 K px 7 -0.045547 1 K s
Vector 17 Occ=1.000000D+00 E=-5.009735D-01
MO Center= 1.7D+00, -9.6D-13, 1.9D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.478534 2 Cl py 73 -0.320030 2 Cl pz
75 0.304383 2 Cl py 59 -0.295720 2 Cl py
69 0.225842 2 Cl py 76 -0.203563 2 Cl pz
60 0.197770 2 Cl pz 70 -0.151037 2 Cl pz
62 -0.072412 2 Cl py 63 0.048427 2 Cl pz
Vector 18 Occ=0.000000D+00 E=-4.100426D-01
MO Center= 1.7D+00, -3.4D-12, -5.1D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.459699 2 Cl pz 76 0.330938 2 Cl pz
72 0.307434 2 Cl py 60 -0.284832 2 Cl pz
75 0.221321 2 Cl py 70 0.212955 2 Cl pz
59 -0.190487 2 Cl py 69 0.142418 2 Cl py
63 -0.069223 2 Cl pz 62 -0.046294 2 Cl py
Vector 19 Occ=0.000000D+00 E=-2.090040D-01
MO Center= -1.7D+00, -7.2D-12, -1.1D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.640212 1 K s 6 -0.453922 1 K s
51 0.163438 1 K dzz 49 0.160299 1 K dyy
4 0.123623 1 K s 46 0.119757 1 K dxx
57 -0.117585 2 Cl s 8 0.112435 1 K s
5 -0.102817 1 K s 71 0.086660 2 Cl px
Vector 20 Occ=0.000000D+00 E=-1.329376D-01
MO Center= -1.5D+00, -2.0D-11, -3.1D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.665287 1 K pz 29 0.442345 1 K py
33 0.212951 1 K pz 24 -0.156716 1 K pz
32 0.141521 1 K py 23 -0.104192 1 K py
73 -0.074277 2 Cl pz 14 0.062202 1 K pz
76 -0.056645 2 Cl pz 21 -0.053218 1 K pz
Vector 21 Occ=0.000000D+00 E=-1.326165D-01
MO Center= -1.5D+00, -6.9D-12, -9.0D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654641 1 K py 30 -0.435167 1 K pz
32 0.224132 1 K py 23 -0.155939 1 K py
33 -0.149060 1 K pz 24 0.103666 1 K pz
72 -0.068673 2 Cl py 13 0.061796 1 K py
20 -0.052829 1 K py 75 -0.046835 2 Cl py
Vector 22 Occ=0.000000D+00 E=-1.306092D-01
MO Center= -1.5D+00, 2.3D-11, 3.2D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.665705 1 K px 31 0.392059 1 K px
57 -0.270080 2 Cl s 46 -0.238114 1 K dxx
8 0.180155 1 K s 22 -0.152260 1 K px
56 -0.133014 2 Cl s 64 0.101554 2 Cl s
55 0.072387 2 Cl s 40 -0.070816 1 K dxx
Vector 23 Occ=0.000000D+00 E=-1.024646D-01
MO Center= -1.4D+00, 4.1D-12, 6.1D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.987122 1 K dxz 47 0.661527 1 K dxy
36 0.362342 1 K dxz 42 0.353495 1 K dxz
67 0.275190 2 Cl pz 35 0.242829 1 K dxy
41 0.236901 1 K dxy 66 0.184476 2 Cl py
76 -0.143208 2 Cl pz 33 -0.109521 1 K pz
Vector 24 Occ=0.000000D+00 E=-1.022063D-01
MO Center= -1.4D+00, 1.0D-12, 1.9D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.980718 1 K dxy 48 -0.657276 1 K dxz
35 0.361208 1 K dxy 41 0.352928 1 K dxy
66 0.285817 2 Cl py 36 -0.242078 1 K dxz
42 -0.236528 1 K dxz 67 -0.191496 2 Cl pz
75 -0.136429 2 Cl py 32 -0.107340 1 K py
Vector 25 Occ=0.000000D+00 E=-9.742174D-02
MO Center= -1.6D+00, 2.1D-12, 3.3D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.180655 1 K dyz 38 0.435106 1 K dyz
44 0.426778 1 K dyz 51 0.239711 1 K dzz
49 -0.210462 1 K dyy 39 0.090297 1 K dzz
45 0.086871 1 K dzz 64 -0.083083 2 Cl s
37 -0.075606 1 K dyy 43 -0.075858 1 K dyy
Vector 26 Occ=0.000000D+00 E=-9.740703D-02
MO Center= -1.6D+00, 3.4D-12, 5.0D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.591778 1 K dyy 51 -0.592584 1 K dzz
50 0.451831 1 K dyz 37 0.218046 1 K dyy
39 -0.218452 1 K dzz 43 0.213924 1 K dyy
45 -0.214230 1 K dzz 38 0.166522 1 K dyz
44 0.163338 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.528531D-02
MO Center= -2.3D-01, 5.1D-12, 6.0D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.023483 2 Cl s 57 -0.925831 2 Cl s
7 -0.743162 1 K s 46 0.586010 1 K dxx
28 -0.319839 1 K px 40 0.239273 1 K dxx
49 -0.224990 1 K dyy 34 0.215177 1 K dxx
51 -0.186934 1 K dzz 15 0.181541 1 K s
Vector 28 Occ=0.000000D+00 E=-7.715105D-02
MO Center= -2.1D+00, -1.0D-11, -1.4D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.458921 1 K s 8 -1.229892 1 K s
15 -0.584811 1 K s 46 0.285203 1 K dxx
6 -0.237779 1 K s 28 0.229307 1 K px
57 -0.126669 2 Cl s 74 0.116930 2 Cl px
40 0.107338 1 K dxx 71 0.096033 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.748381D-02
MO Center= -1.3D+00, -1.4D-12, 3.2D-12, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.548943 1 K py 17 0.541098 1 K py
30 0.522417 1 K pz 18 -0.518796 1 K pz
32 0.317397 1 K py 33 -0.300841 1 K pz
66 0.138627 2 Cl py 67 -0.135811 2 Cl pz
23 0.073516 1 K py 24 -0.069909 1 K pz
Vector 30 Occ=0.000000D+00 E=-5.747130D-02
MO Center= -1.3D+00, 1.5D-11, 1.6D-11, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.546090 1 K pz 30 -0.539221 1 K pz
17 0.520904 1 K py 29 -0.518217 1 K py
33 0.307074 1 K pz 32 0.296352 1 K py
67 0.151681 2 Cl pz 66 0.141820 2 Cl py
24 0.071987 1 K pz 23 0.069239 1 K py
Vector 31 Occ=0.000000D+00 E=-5.499294D-02
MO Center= -1.3D+00, -7.4D-12, -9.8D-12, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.835494 1 K px 28 -0.633128 1 K px
7 0.363779 1 K s 8 -0.342371 1 K s
57 0.244733 2 Cl s 65 0.232623 2 Cl px
31 0.203168 1 K px 46 -0.194647 1 K dxx
74 -0.191418 2 Cl px 71 -0.113065 2 Cl px
Vector 32 Occ=0.000000D+00 E=-3.700504D-02
MO Center= -2.1D-01, -3.2D-11, -4.9D-11, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.466498 1 K s 7 -2.960418 1 K s
15 -1.640030 1 K s 28 -0.736069 1 K px
64 0.553658 2 Cl s 31 0.437437 1 K px
57 -0.367944 2 Cl s 65 -0.336516 2 Cl px
16 -0.209168 1 K px 6 0.180927 1 K s
Vector 33 Occ=0.000000D+00 E=-2.715197D-02
MO Center= 1.2D+00, -1.1D-10, -1.1D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.454440 1 K s 7 -1.311241 1 K s
64 -1.273658 2 Cl s 65 -1.072405 2 Cl px
57 0.884691 2 Cl s 74 0.470447 2 Cl px
31 0.461452 1 K px 16 0.337294 1 K px
46 0.324384 1 K dxx 40 0.135589 1 K dxx
Vector 34 Occ=0.000000D+00 E=-2.690193D-02
MO Center= 9.1D-01, 2.2D-11, -1.4D-11, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.068016 2 Cl py 67 -0.686837 2 Cl pz
29 -0.622349 1 K py 17 -0.583603 1 K py
32 0.532003 1 K py 30 0.399583 1 K pz
75 -0.388231 2 Cl py 18 0.374343 1 K pz
47 -0.356749 1 K dxy 33 -0.340747 1 K pz
Vector 35 Occ=0.000000D+00 E=-2.665634D-02
MO Center= 8.2D-01, 1.2D-10, 1.9D-10, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.042370 2 Cl pz 66 0.669620 2 Cl py
30 -0.653349 1 K pz 18 -0.622177 1 K pz
33 0.603009 1 K pz 29 -0.420372 1 K py
17 -0.400666 1 K py 76 -0.392877 2 Cl pz
32 0.388776 1 K py 48 -0.335978 1 K dxz
Vector 36 Occ=0.000000D+00 E=-1.906559D-02
MO Center= -3.5D+00, 3.3D-11, 4.1D-11, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.090387 1 K px 28 -1.558598 1 K px
16 -1.033167 1 K px 8 -0.717416 1 K s
65 -0.472553 2 Cl px 15 0.448071 1 K s
57 0.261446 2 Cl s 7 0.255833 1 K s
64 -0.164275 2 Cl s 22 0.136369 1 K px
Vector 37 Occ=0.000000D+00 E=-1.798398D-02
MO Center= -1.4D+00, -1.1D-12, 1.0D-12, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.572247 1 K py 33 -1.046493 1 K pz
17 -0.813375 1 K py 29 -0.785891 1 K py
66 -0.742311 2 Cl py 18 0.541340 1 K pz
30 0.522996 1 K pz 67 0.494417 2 Cl pz
75 0.272449 2 Cl py 47 0.249488 1 K dxy
Vector 38 Occ=0.000000D+00 E=-1.712073D-02
MO Center= -1.3D+00, -2.5D-11, -3.8D-11, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.549902 1 K pz 32 1.031949 1 K py
67 -0.795504 2 Cl pz 18 -0.780579 1 K pz
30 -0.758761 1 K pz 66 -0.529331 2 Cl py
17 -0.519764 1 K py 29 -0.505295 1 K py
76 0.300159 2 Cl pz 48 0.260462 1 K dxz
Vector 39 Occ=0.000000D+00 E= 1.185540D-02
MO Center= 1.1D+00, -1.2D-11, -1.7D-11, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.336943 2 Cl s 65 -2.367530 2 Cl px
57 -2.335632 2 Cl s 8 -1.726469 1 K s
28 -1.675805 1 K px 7 -0.737555 1 K s
31 -0.584499 1 K px 46 -0.527134 1 K dxx
15 0.518169 1 K s 56 0.492522 2 Cl s
Vector 40 Occ=0.000000D+00 E= 1.082237D-01
MO Center= -1.7D+00, -4.0D-12, -5.8D-12, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.819523 1 K s 8 -5.376634 1 K s
49 -2.327647 1 K dyy 51 -2.327416 1 K dzz
46 -2.187070 1 K dxx 5 -1.188057 1 K s
6 0.957921 1 K s 43 -0.930334 1 K dyy
45 -0.930299 1 K dzz 15 0.858175 1 K s
Vector 41 Occ=0.000000D+00 E= 2.433225D-01
MO Center= 1.3D-01, -1.5D-13, 2.7D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.871697 2 Cl dxy 47 -0.697338 1 K dxy
41 0.647545 1 K dxy 85 -0.582884 2 Cl dxz
48 0.466287 1 K dxz 35 0.434170 1 K dxy
42 -0.432991 1 K dxz 36 -0.290314 1 K dxz
66 0.227359 2 Cl py 75 -0.212085 2 Cl py
Vector 42 Occ=0.000000D+00 E= 2.452881D-01
MO Center= 5.9D-02, -3.9D-13, -5.9D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.851283 2 Cl dxz 48 -0.721623 1 K dxz
42 0.661697 1 K dxz 84 0.569221 2 Cl dxy
47 -0.482530 1 K dxy 36 0.443573 1 K dxz
41 0.442460 1 K dxy 35 0.296607 1 K dxy
67 0.232462 2 Cl pz 76 -0.212143 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 2.704488D-01
MO Center= 2.2D-01, -1.3D-12, -1.9D-12, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.156921 1 K s 49 -0.632801 1 K dyy
57 0.631132 2 Cl s 40 -0.566307 1 K dxx
8 -0.512018 1 K s 51 -0.508424 1 K dzz
74 0.501091 2 Cl px 86 -0.496535 2 Cl dyy
65 -0.458518 2 Cl px 83 0.422940 2 Cl dxx
Vector 44 Occ=0.000000D+00 E= 2.742442D-01
MO Center= -5.0D-01, 4.0D-13, 6.1D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.514852 1 K dyy 51 -0.514712 1 K dzz
50 0.425769 1 K dyz 43 -0.413644 1 K dyy
45 0.413642 1 K dzz 86 0.398595 2 Cl dyy
88 -0.398500 2 Cl dzz 44 -0.342118 1 K dyz
87 0.329540 2 Cl dyz 37 -0.279306 1 K dyy
Vector 45 Occ=0.000000D+00 E= 2.761898D-01
MO Center= -8.0D-01, 7.5D-13, 1.3D-12, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.060677 1 K dyz 44 -0.845497 1 K dyz
87 0.584816 2 Cl dyz 38 -0.571917 1 K dyz
7 -0.440754 1 K s 51 0.433633 1 K dzz
88 0.265653 2 Cl dzz 40 0.209318 1 K dxx
57 -0.199324 2 Cl s 8 0.187407 1 K s
Vector 46 Occ=0.000000D+00 E= 2.960419D-01
MO Center= 6.5D-01, 2.1D-13, 3.8D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.580754 2 Cl dyy 88 -0.580749 2 Cl dzz
87 0.480091 2 Cl dyz 49 -0.378825 1 K dyy
51 0.378838 1 K dzz 50 -0.313128 1 K dyz
43 0.279691 1 K dyy 45 -0.279690 1 K dzz
44 0.231181 1 K dyz 37 0.193047 1 K dyy
Vector 47 Occ=0.000000D+00 E= 2.997081D-01
MO Center= 9.2D-01, -3.8D-13, -8.2D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.224593 2 Cl dyz 50 -0.646746 1 K dyz
44 0.471149 1 K dyz 38 0.326515 1 K dyz
81 0.308176 2 Cl dyz 88 0.279534 2 Cl dzz
86 -0.226602 2 Cl dyy 49 0.222447 1 K dyy
7 -0.188678 1 K s 43 -0.101010 1 K dyy
Vector 48 Occ=0.000000D+00 E= 3.186538D-01
MO Center= 1.8D+00, -4.0D-11, 2.7D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.917001 2 Cl py 76 -1.278405 2 Cl pz
66 -1.262775 2 Cl py 72 -0.857497 2 Cl py
67 0.842146 2 Cl pz 73 0.571797 2 Cl pz
84 0.241373 2 Cl dxy 32 0.213024 1 K py
59 0.177661 2 Cl py 85 -0.160943 2 Cl dxz
Vector 49 Occ=0.000000D+00 E= 3.206686D-01
MO Center= 1.8D+00, -1.9D-09, -3.0D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.356173 2 Cl px 65 -1.516650 2 Cl px
71 -0.986003 2 Cl px 7 -0.758107 1 K s
28 0.492028 1 K px 25 -0.480427 1 K px
57 0.454586 2 Cl s 31 -0.406839 1 K px
22 0.366605 1 K px 46 0.355828 1 K dxx
Vector 50 Occ=0.000000D+00 E= 3.208628D-01
MO Center= 1.8D+00, 2.0D-09, 3.0D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.911298 2 Cl pz 75 1.274545 2 Cl py
67 -1.252287 2 Cl pz 73 -0.876432 2 Cl pz
66 -0.835056 2 Cl py 72 -0.584495 2 Cl py
85 0.234350 2 Cl dxz 33 0.211987 1 K pz
60 0.183759 2 Cl pz 84 0.156299 2 Cl dxy
Vector 51 Occ=0.000000D+00 E= 3.494701D-01
MO Center= -5.8D-02, -3.1D-13, 3.9D-15, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.034432 1 K dxy 84 0.881913 2 Cl dxy
48 -0.691764 1 K dxz 41 -0.614612 1 K dxy
85 -0.589771 2 Cl dxz 35 -0.434219 1 K dxy
42 0.411014 1 K dxz 36 0.290379 1 K dxz
75 -0.271569 2 Cl py 78 0.235498 2 Cl dxy
Vector 52 Occ=0.000000D+00 E= 3.507418D-01
MO Center= 1.7D-02, -6.1D-12, -9.1D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.015617 1 K dxz 85 0.906026 2 Cl dxz
47 0.679177 1 K dxy 84 0.605889 2 Cl dxy
42 -0.600813 1 K dxz 36 -0.425135 1 K dxz
41 -0.401784 1 K dxy 35 -0.284302 1 K dxy
76 -0.251987 2 Cl pz 79 0.239511 2 Cl dxz
Vector 53 Occ=0.000000D+00 E= 3.626594D-01
MO Center= 1.2D+00, -3.6D-12, -1.9D-12, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.425036 2 Cl s 56 -3.999904 2 Cl s
64 -2.943625 2 Cl s 83 -2.550747 2 Cl dxx
86 -2.261539 2 Cl dyy 88 -2.266043 2 Cl dzz
8 0.850563 1 K s 65 0.743136 2 Cl px
31 0.647152 1 K px 74 -0.464992 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.529246D-01
MO Center= -6.0D-01, 1.3D-12, 1.6D-12, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.150351 1 K s 28 1.841071 1 K px
64 -1.365741 2 Cl s 57 -1.348090 2 Cl s
46 1.029409 1 K dxx 49 -0.818517 1 K dyy
51 -0.819300 1 K dzz 65 0.772206 2 Cl px
74 0.672799 2 Cl px 88 0.668477 2 Cl dzz
Vector 55 Occ=0.000000D+00 E= 5.154489D-01
MO Center= -1.6D+00, 1.9D-13, 2.7D-13, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.516238 1 K pz 24 -1.097718 1 K pz
26 1.013880 1 K py 30 -0.865358 1 K pz
23 -0.734023 1 K py 29 -0.578648 1 K py
33 0.526112 1 K pz 32 0.351800 1 K py
14 0.181129 1 K pz 18 -0.160968 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.160401D-01
MO Center= -1.6D+00, -6.9D-15, -6.9D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.516306 1 K py 23 -1.097584 1 K py
27 -1.013925 1 K pz 29 -0.865257 1 K py
24 0.733934 1 K pz 30 0.578582 1 K pz
32 0.525624 1 K py 33 -0.351476 1 K pz
13 0.181135 1 K py 17 -0.160816 1 K py
Vector 57 Occ=0.000000D+00 E= 5.733480D-01
MO Center= -8.4D-01, 5.9D-13, 7.5D-13, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.658999 1 K px 57 -1.541712 2 Cl s
22 -1.197516 1 K px 74 1.100253 2 Cl px
28 -0.820661 1 K px 65 -0.824751 2 Cl px
56 0.733533 2 Cl s 7 -0.598362 1 K s
88 0.455326 2 Cl dzz 86 0.451896 2 Cl dyy
Vector 58 Occ=0.000000D+00 E= 8.994352D-01
MO Center= -1.6D+00, 2.7D-13, 4.0D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.046962 1 K s 7 -2.655434 1 K s
5 -2.094955 1 K s 40 -1.654354 1 K dxx
43 -1.624613 1 K dyy 45 -1.624702 1 K dzz
46 1.179197 1 K dxx 8 1.010046 1 K s
49 0.954570 1 K dyy 51 0.954251 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.505035D+00
MO Center= 1.6D+00, -5.0D-13, -5.0D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.084435 2 Cl s 83 -4.204997 2 Cl dxx
86 -4.219106 2 Cl dyy 88 -4.219987 2 Cl dzz
64 -1.603589 2 Cl s 55 -1.501237 2 Cl s
80 -0.762347 2 Cl dyy 82 -0.760090 2 Cl dzz
77 -0.721099 2 Cl dxx 56 -0.632478 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.765477D+00
MO Center= -1.6D+00, 4.3D-14, 6.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.306254 1 K dyz 38 2.151358 1 K dyz
50 0.707109 1 K dyz 45 -0.043471 1 K dzz
81 -0.043037 2 Cl dyz 43 0.042724 1 K dyy
39 0.040980 1 K dzz 37 -0.039427 1 K dyy
Vector 61 Occ=0.000000D+00 E= 1.765479D+00
MO Center= -1.6D+00, 4.1D-14, 6.3D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.152989 1 K dyy 45 1.153263 1 K dzz
37 1.075389 1 K dyy 39 -1.075965 1 K dzz
49 0.353431 1 K dyy 51 -0.353679 1 K dzz
44 -0.086193 1 K dyz 38 0.080404 1 K dyz
50 0.026427 1 K dyz
Vector 62 Occ=0.000000D+00 E= 1.776040D+00
MO Center= -1.5D+00, 1.2D-13, 1.7D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.922422 1 K dxz 36 1.779061 1 K dxz
41 -1.285687 1 K dxy 35 1.189809 1 K dxy
48 0.628565 1 K dxz 47 0.420374 1 K dxy
79 0.169715 2 Cl dxz 78 0.113503 2 Cl dxy
67 -0.056657 2 Cl pz 73 0.045171 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.776462D+00
MO Center= -1.5D+00, 4.5D-14, 6.1D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.922969 1 K dxy 35 1.779215 1 K dxy
42 1.286053 1 K dxz 36 -1.189912 1 K dxz
47 0.629175 1 K dxy 48 -0.420783 1 K dxz
78 0.167460 2 Cl dxy 79 -0.111995 2 Cl dxz
66 -0.056562 2 Cl py 72 0.045687 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.830455D+00
MO Center= -1.3D+00, 1.1D-13, 1.4D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.592522 2 Cl s 40 1.459068 1 K dxx
34 -1.173179 1 K dxx 64 0.719827 2 Cl s
7 -0.677908 1 K s 37 0.618313 1 K dyy
39 0.617104 1 K dzz 86 0.563515 2 Cl dyy
88 0.564175 2 Cl dzz 43 -0.558887 1 K dyy
Vector 65 Occ=0.000000D+00 E= 2.067617D+00
MO Center= 1.7D+00, -1.8D-12, -2.3D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.758865 2 Cl pz 70 1.636364 2 Cl pz
72 -1.177264 2 Cl py 69 1.095267 2 Cl py
76 1.061480 2 Cl pz 75 0.710480 2 Cl py
60 -0.643440 2 Cl pz 67 -0.511221 2 Cl pz
59 -0.430672 2 Cl py 66 -0.342174 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.068259D+00
MO Center= 1.7D+00, -1.6D-12, -9.5D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.764032 2 Cl py 69 1.635683 2 Cl py
73 1.180717 2 Cl pz 70 -1.094812 2 Cl pz
75 1.065375 2 Cl py 76 -0.713087 2 Cl pz
59 -0.641406 2 Cl py 66 -0.512966 2 Cl py
60 0.429313 2 Cl pz 67 0.343345 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.111773D+00
MO Center= 1.5D+00, 3.0D-12, 2.9D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.123098 2 Cl px 68 -1.913398 2 Cl px
74 -1.383584 2 Cl px 57 1.355700 2 Cl s
65 0.881729 2 Cl px 58 0.741074 2 Cl px
64 -0.524093 2 Cl s 83 -0.501443 2 Cl dxx
7 0.373874 1 K s 40 -0.359116 1 K dxx
Vector 68 Occ=0.000000D+00 E= 2.147146D+00
MO Center= 1.7D+00, 1.8D-12, 2.2D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.882768 2 Cl dyy 82 -0.882768 2 Cl dzz
81 0.729624 2 Cl dyz 86 -0.560982 2 Cl dyy
88 0.560982 2 Cl dzz 87 -0.463662 2 Cl dyz
43 -0.030218 1 K dyy 45 0.030218 1 K dzz
Vector 69 Occ=0.000000D+00 E= 2.149245D+00
MO Center= 1.7D+00, 1.4D-12, 1.3D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.764706 2 Cl dyz 87 -1.121523 2 Cl dyz
82 0.385016 2 Cl dzz 80 -0.344264 2 Cl dyy
86 0.231698 2 Cl dyy 88 -0.231782 2 Cl dzz
44 -0.060129 1 K dyz 38 0.045731 1 K dyz
50 0.040288 1 K dyz 83 0.031755 2 Cl dxx
Vector 70 Occ=0.000000D+00 E= 2.164621D+00
MO Center= 1.7D+00, -1.2D-12, -1.8D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.578479 2 Cl dxz 78 1.055645 2 Cl dxy
85 -1.031455 2 Cl dxz 84 -0.689810 2 Cl dxy
42 0.266603 1 K dxz 48 -0.209061 1 K dxz
36 -0.196445 1 K dxz 41 0.178297 1 K dxy
47 -0.139815 1 K dxy 35 -0.131377 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.171014D+00
MO Center= 1.7D+00, -1.0D-12, -6.2D-13, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.578254 2 Cl dxy 79 -1.055495 2 Cl dxz
84 -1.033557 2 Cl dxy 85 0.691216 2 Cl dxz
41 0.263965 1 K dxy 47 -0.208327 1 K dxy
35 -0.193974 1 K dxy 42 -0.176533 1 K dxz
48 0.139323 1 K dxz 36 0.129725 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.235783D+00
MO Center= 1.7D+00, 4.9D-13, 2.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.088081 2 Cl dxx 83 -0.682574 2 Cl dxx
80 -0.548819 2 Cl dyy 82 -0.527695 2 Cl dzz
86 0.502258 2 Cl dyy 28 0.494419 1 K px
88 0.488340 2 Cl dzz 64 -0.479735 2 Cl s
46 0.464652 1 K dxx 74 0.455858 2 Cl px
Vector 73 Occ=0.000000D+00 E= 3.547264D+00
MO Center= -1.6D+00, -8.1D-14, -1.2D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100454 1 K pz 21 -1.823512 1 K pz
23 1.404670 1 K py 20 -1.219466 1 K py
27 -0.993597 1 K pz 26 -0.664464 1 K py
14 0.526244 1 K pz 13 0.351923 1 K py
30 0.301131 1 K pz 29 0.201380 1 K py
Vector 74 Occ=0.000000D+00 E= 3.547540D+00
MO Center= -1.6D+00, 4.3D-15, 8.2D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100533 1 K py 20 -1.823504 1 K py
24 -1.404724 1 K pz 21 1.219461 1 K pz
26 -0.993691 1 K py 27 0.664527 1 K pz
13 0.526227 1 K py 14 -0.351912 1 K pz
29 0.301138 1 K py 30 -0.201385 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.581629D+00
MO Center= -1.6D+00, 5.6D-14, 8.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.563935 1 K px 19 -2.199339 1 K px
25 -1.246239 1 K px 12 0.631223 1 K px
57 0.481494 2 Cl s 28 0.435609 1 K px
7 0.318103 1 K s 74 -0.243771 2 Cl px
65 0.240962 2 Cl px 56 -0.238504 2 Cl s
Vector 76 Occ=0.000000D+00 E= 4.253298D+00
MO Center= 1.6D+00, 6.1D-14, 6.4D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.376337 2 Cl s 56 7.349916 2 Cl s
6 -5.804316 1 K s 5 3.690212 1 K s
86 -3.660108 2 Cl dyy 88 -3.660394 2 Cl dzz
83 -3.638555 2 Cl dxx 55 -3.584071 2 Cl s
77 -3.123431 2 Cl dxx 80 -3.108857 2 Cl dyy
Vector 77 Occ=0.000000D+00 E= 4.357100D+00
MO Center= -1.5D+00, 7.3D-14, 1.1D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.906201 1 K s 5 -23.021935 1 K s
40 -9.570044 1 K dxx 43 -9.531907 1 K dyy
45 -9.531871 1 K dzz 4 1.774576 1 K s
57 1.391379 2 Cl s 56 1.239145 2 Cl s
34 0.862564 1 K dxx 37 0.843037 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.406799D+01
MO Center= 1.7D+00, -1.5D-14, -1.5D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.071688 2 Cl s 57 3.661683 2 Cl s
54 -3.138925 2 Cl s 77 -2.532978 2 Cl dxx
80 -2.531875 2 Cl dyy 82 -2.532312 2 Cl dzz
83 -1.679688 2 Cl dxx 86 -1.682874 2 Cl dyy
88 -1.682795 2 Cl dzz 55 1.433300 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646196D+01
MO Center= -1.6D+00, 5.9D-16, 7.4D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.333315 1 K s 5 -18.650276 1 K s
4 5.951205 1 K s 40 -5.569551 1 K dxx
43 -5.563820 1 K dyy 45 -5.563819 1 K dzz
3 -3.127895 1 K s 34 1.790784 1 K dxx
37 1.788485 1 K dyy 39 1.788484 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.005594D+01
MO Center= -1.7D+00, 4.0D-15, 6.3D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.423145 1 K s 5 -48.805567 1 K s
40 -46.706650 1 K dxx 43 -46.772571 1 K dyy
45 -46.772576 1 K dzz 34 -26.270469 1 K dxx
37 -26.243905 1 K dyy 39 -26.243902 1 K dzz
3 -5.392132 1 K s 7 4.995262 1 K s
Vector 81 Occ=0.000000D+00 E= 2.557220D+01
MO Center= 1.7D+00, -4.4D-14, -6.6D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.857991 2 Cl pz 60 2.829565 2 Cl pz
70 -2.005660 2 Cl pz 62 1.911361 2 Cl py
59 1.892350 2 Cl py 69 -1.341341 2 Cl py
73 1.038326 2 Cl pz 72 0.694409 2 Cl py
76 -0.499777 2 Cl pz 75 -0.334240 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.558547D+01
MO Center= 1.7D+00, -8.9D-15, 7.3D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.857929 2 Cl py 59 2.829357 2 Cl py
69 -2.005123 2 Cl py 63 -1.911319 2 Cl pz
60 -1.892211 2 Cl pz 70 1.340982 2 Cl pz
72 1.038073 2 Cl py 73 -0.694241 2 Cl pz
75 -0.499615 2 Cl py 76 0.334132 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569830D+01
MO Center= 1.7D+00, -3.6D-14, -3.0D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448389 2 Cl px 58 3.417476 2 Cl px
68 -2.439978 2 Cl px 6 -1.660037 1 K s
71 1.301023 2 Cl px 74 -0.701577 2 Cl px
57 0.477374 2 Cl s 43 0.411680 1 K dyy
45 0.411680 1 K dzz 40 0.374885 1 K dxx
Vector 84 Occ=0.000000D+00 E= 9.366996D+01
MO Center= -1.6D+00, 3.5D-17, 4.2D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929569 1 K pz 14 -0.640634 1 K pz
10 0.621699 1 K py 21 0.526893 1 K pz
13 -0.428458 1 K py 24 -0.384899 1 K pz
20 0.352387 1 K py 23 -0.257421 1 K py
27 0.159677 1 K pz 26 0.106793 1 K py
Vector 85 Occ=0.000000D+00 E= 9.366997D+01
MO Center= -1.6D+00, 8.5D-17, -4.6D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929569 1 K py 13 -0.640635 1 K py
11 -0.621699 1 K pz 20 0.526894 1 K py
14 0.428458 1 K pz 23 -0.384900 1 K py
21 -0.352388 1 K pz 24 0.257422 1 K pz
26 0.159678 1 K py 27 -0.106793 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.368929D+01
MO Center= -1.6D+00, 8.3D-17, 1.2D-16, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118383 1 K px 12 -0.771328 1 K px
19 0.637029 1 K px 22 -0.470081 1 K px
25 0.199821 1 K px 57 -0.084224 2 Cl s
28 -0.075045 1 K px 7 -0.053659 1 K s
6 -0.045752 1 K s 65 -0.038250 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208342D+02
MO Center= 1.7D+00, 3.6D-16, 3.2D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978253 2 Cl s 54 -1.762315 2 Cl s
52 -1.555113 2 Cl s 56 1.136927 2 Cl s
57 0.821597 2 Cl s 55 0.799450 2 Cl s
77 -0.600405 2 Cl dxx 80 -0.600114 2 Cl dyy
82 -0.600119 2 Cl dzz 83 -0.373366 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937614D+02
MO Center= -1.6D+00, 2.0D-17, 1.6D-17, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.242258 1 K s 40 -4.669280 1 K dxx
43 -4.679227 1 K dyy 45 -4.679227 1 K dzz
34 -3.819709 1 K dxx 37 -3.815846 1 K dyy
39 -3.815845 1 K dzz 4 -1.918239 1 K s
2 -1.846867 1 K s 5 -1.730897 1 K s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 19 20
overlap 1.000 0.735 1.000 1.000 0.736 0.996 1.000 1.000 1.000 0.998
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 30 29
overlap 1.000 0.999 0.997 1.000 0.989 1.000 0.988 0.999 0.984 0.985
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 33 34 36 38 37 39 40
overlap 1.000 0.999 0.978 0.999 1.000 1.000 0.980 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 47 44 41 43 46 45 50 48 49
overlap 0.976 0.724 0.740 0.999 0.987 0.740 0.738 0.996 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 55 56 57 58 59 60
overlap 0.977 0.999 0.999 0.996 1.000 1.000 0.999 1.000 0.999 0.849
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 69 68 70
overlap 0.849 1.000 1.000 1.000 1.000 1.000 0.984 0.972 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 0.989 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88
beta 81 82 83 84 85 86 87 88
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
center of mass
--------------
x = -0.02673023 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 724.055884263232 0.000000000000
0.000000000000 0.000000000000 724.055884263232
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -17.000000 36.000000
1 1 0 0 -2.608003 -2.365739 0.891713 -1.133976
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -5.583017 -184.678071 -173.446412 352.541466
2 1 1 0 0.000000 -0.000000 0.000000 -0.000000
2 1 0 1 0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -15.788815 -8.477493 -7.311322 0.000000
2 0 1 1 0.775231 -0.005424 0.780655 0.000000
2 0 0 2 -15.148080 -8.481973 -6.666107 0.000000
Line search:
step= 1.00 grad=-6.2D-09 hess= 1.9D-09 energy= -1059.936917 mode=accept
new step= 1.00 predicted energy= -1059.936917
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 K 19.0000 -1.58298938 0.00000000 0.00000000
2 Cl 17.0000 1.73392494 0.00000000 0.00000000
Atomic Mass
-----------
K 38.963710
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 51.5311023196
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.1339760456 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
Time after variat. SCF: 77.8
Time prior to 1st pass: 77.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253836
Stack Space remaining (MW): 62.26 62258348
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1059.9369169456 -1.11D+03 7.92D-08 2.63D-11 78.7
7.22D-08 2.25D-11
d= 0,ls=0.0,diis 2 -1059.9369169456 -7.28D-12 3.09D-08 1.45D-11 79.4
2.71D-08 1.22D-11
Total DFT energy = -1059.936916945629
One electron energy = -1555.261548201120
Coulomb energy = 505.310155719354
Exchange-Corr. energy = -61.516626783441
Nuclear repulsion energy = 51.531102319578
Numeric. integr. density = 34.999999963344
Total iterative time = 1.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300055D+02
MO Center= -1.6D+00, 1.9D-18, -8.3D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121120 1 K s 5 0.054344 1 K s
3 0.035871 1 K s 40 0.030323 1 K dxx
43 0.030344 1 K dyy 45 0.030344 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017700D+02
MO Center= 1.7D+00, 1.8D-17, 4.1D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653940 2 Cl s 52 0.411620 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342299D+01
MO Center= -1.6D+00, -2.2D-15, -2.9D-15, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560616 1 K s 3 0.528597 1 K s
2 -0.336805 1 K s 6 -0.223471 1 K s
5 0.172477 1 K s 1 -0.119986 1 K s
40 0.054736 1 K dxx 43 0.054813 1 K dyy
45 0.054813 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076858D+01
MO Center= -1.6D+00, 5.1D-18, -2.9D-17, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761520 1 K pz 13 0.509290 1 K py
11 0.081882 1 K pz 21 0.064942 1 K pz
10 0.054761 1 K py 20 0.043432 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076855D+01
MO Center= -1.6D+00, 5.8D-16, -6.6D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761521 1 K py 14 -0.509290 1 K pz
10 0.081882 1 K py 20 0.064940 1 K py
11 -0.054761 1 K pz 21 -0.043431 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076841D+01
MO Center= -1.6D+00, 1.1D-15, 2.7D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916132 1 K px 9 0.098507 1 K px
19 0.078128 1 K px
Vector 7 Occ=1.000000D+00 E=-9.680101D+00
MO Center= 1.7D+00, -8.0D-15, 1.0D-14, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.612125 2 Cl s 54 0.501409 2 Cl s
53 -0.327394 2 Cl s 52 -0.121807 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.455545D+00
MO Center= 1.7D+00, 3.1D-14, 5.0D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025330 2 Cl pz 59 0.685712 2 Cl py
63 0.277248 2 Cl pz 62 0.185416 2 Cl py
70 0.044083 2 Cl pz 69 0.029481 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.432685D+00
MO Center= 1.7D+00, -7.1D-14, -1.4D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234112 2 Cl px 61 0.333563 2 Cl px
68 0.051755 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.431786D+00
MO Center= 1.7D+00, -2.2D-14, 1.5D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025887 2 Cl py 60 -0.686085 2 Cl pz
62 0.277274 2 Cl py 63 -0.185433 2 Cl pz
69 0.042947 2 Cl py 70 -0.028722 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.595319D+00
MO Center= -1.6D+00, -1.7D-13, -2.6D-13, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890303 1 K s 5 0.510773 1 K s
4 -0.430519 1 K s 3 -0.276600 1 K s
2 0.123016 1 K s 40 -0.066314 1 K dxx
43 -0.065711 1 K dyy 45 -0.065662 1 K dzz
1 0.041532 1 K s 34 -0.026954 1 K dxx
Vector 12 Occ=1.000000D+00 E=-1.014249D+00
MO Center= 1.7D+00, 1.1D-12, 1.1D-12, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.746410 2 Cl s 55 -0.416725 2 Cl s
57 0.329703 2 Cl s 54 -0.227870 2 Cl s
53 0.111623 2 Cl s 88 0.073072 2 Cl dzz
86 0.057809 2 Cl dyy 83 0.051925 2 Cl dxx
22 0.044656 1 K px 52 0.038930 2 Cl s
Vector 13 Occ=1.000000D+00 E=-9.619228D-01
MO Center= -1.6D+00, -7.2D-14, -1.1D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.452207 1 K pz 23 0.302425 1 K py
27 0.291881 1 K pz 14 -0.264858 1 K pz
21 0.218060 1 K pz 26 0.195203 1 K py
13 -0.177130 1 K py 20 0.145833 1 K py
11 -0.026364 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.616617D-01
MO Center= -1.6D+00, -1.0D-13, -1.6D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452355 1 K py 24 -0.302524 1 K pz
26 0.291720 1 K py 13 -0.264896 1 K py
20 0.218093 1 K py 27 -0.195095 1 K pz
14 0.177156 1 K pz 21 -0.145855 1 K pz
10 -0.026368 1 K py
Vector 15 Occ=1.000000D+00 E=-9.604914D-01
MO Center= -1.6D+00, -7.1D-14, -1.1D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.542346 1 K px 25 0.348602 1 K px
12 -0.317411 1 K px 19 0.261380 1 K px
56 -0.081687 2 Cl s 55 0.042969 2 Cl s
9 -0.031596 1 K px 57 -0.026185 2 Cl s
28 0.025464 1 K px
Vector 16 Occ=1.000000D+00 E=-5.724039D-01
MO Center= 1.7D+00, -1.8D-12, -2.6D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.505006 2 Cl pz 72 0.337734 2 Cl py
60 -0.305095 2 Cl pz 76 0.270551 2 Cl pz
70 0.230847 2 Cl pz 59 -0.204039 2 Cl py
75 0.180936 2 Cl py 69 0.154384 2 Cl py
63 -0.075429 2 Cl pz 62 -0.050445 2 Cl py
Vector 17 Occ=1.000000D+00 E=-5.261250D-01
MO Center= 1.7D+00, 2.2D-12, 2.1D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.574967 2 Cl px 74 0.362853 2 Cl px
58 -0.354498 2 Cl px 68 0.269244 2 Cl px
57 -0.087916 2 Cl s 61 -0.087189 2 Cl px
65 -0.081451 2 Cl px 56 0.070544 2 Cl s
7 -0.047147 1 K s 28 -0.045917 1 K px
Vector 18 Occ=1.000000D+00 E=-5.172080D-01
MO Center= 1.7D+00, -8.2D-13, 3.6D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.486341 2 Cl py 73 -0.325251 2 Cl pz
59 -0.298436 2 Cl py 75 0.294547 2 Cl py
69 0.227330 2 Cl py 60 0.199585 2 Cl pz
76 -0.196986 2 Cl pz 70 -0.152032 2 Cl pz
62 -0.073377 2 Cl py 63 0.049073 2 Cl pz
Vector 19 Occ=0.000000D+00 E=-2.094083D-01
MO Center= -1.7D+00, -1.2D-11, -1.9D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.633183 1 K s 6 -0.455517 1 K s
51 0.162778 1 K dzz 49 0.160203 1 K dyy
4 0.123577 1 K s 46 0.121455 1 K dxx
8 0.114264 1 K s 57 -0.107066 2 Cl s
5 -0.101568 1 K s 56 -0.085868 2 Cl s
Vector 20 Occ=0.000000D+00 E=-1.343329D-01
MO Center= -1.4D+00, -3.5D-11, -5.3D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.650144 1 K pz 29 0.436894 1 K py
33 0.210883 1 K pz 24 -0.154800 1 K pz
32 0.141743 1 K py 23 -0.104024 1 K py
73 -0.072219 2 Cl pz 48 0.063184 1 K dxz
14 0.061442 1 K pz 67 0.057659 2 Cl pz
Vector 21 Occ=0.000000D+00 E=-1.326472D-01
MO Center= -1.5D+00, -7.1D-12, -8.1D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.652668 1 K py 30 -0.438620 1 K pz
32 0.222355 1 K py 23 -0.155484 1 K py
33 -0.149402 1 K pz 24 0.104493 1 K pz
72 -0.067884 2 Cl py 13 0.061613 1 K py
20 -0.052669 1 K py 73 0.045637 2 Cl pz
Vector 22 Occ=0.000000D+00 E=-1.315950D-01
MO Center= -1.4D+00, 3.8D-11, 5.4D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.645904 1 K px 31 0.386651 1 K px
57 -0.272336 2 Cl s 46 -0.223841 1 K dxx
8 0.170186 1 K s 64 0.153716 2 Cl s
22 -0.152550 1 K px 56 -0.152618 2 Cl s
55 0.078521 2 Cl s 12 0.063868 1 K px
Vector 23 Occ=0.000000D+00 E=-1.043729D-01
MO Center= -1.5D+00, -2.0D-12, -3.0D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.970296 1 K dxz 47 0.649215 1 K dxy
36 0.355152 1 K dxz 42 0.346245 1 K dxz
67 0.296666 2 Cl pz 35 0.237630 1 K dxy
41 0.231672 1 K dxy 66 0.198553 2 Cl py
33 -0.127875 1 K pz 76 -0.117576 2 Cl pz
Vector 24 Occ=0.000000D+00 E=-1.022917D-01
MO Center= -1.4D+00, 1.1D-12, 2.0D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.979501 1 K dxy 48 -0.655411 1 K dxz
35 0.360856 1 K dxy 41 0.352716 1 K dxy
66 0.287030 2 Cl py 36 -0.241457 1 K dxz
42 -0.236009 1 K dxz 67 -0.191995 2 Cl pz
75 -0.132238 2 Cl py 32 -0.107776 1 K py
Vector 25 Occ=0.000000D+00 E=-9.739841D-02
MO Center= -1.5D+00, 5.7D-13, 1.0D-12, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.148350 1 K dyz 38 0.423283 1 K dyz
44 0.415275 1 K dyz 51 0.273368 1 K dzz
64 -0.230480 2 Cl s 57 0.198133 2 Cl s
49 -0.181998 1 K dyy 7 0.166345 1 K s
46 -0.129613 1 K dxx 39 0.106844 1 K dzz
Vector 26 Occ=0.000000D+00 E=-9.737195D-02
MO Center= -1.6D+00, 3.2D-12, 4.7D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.588189 1 K dyy 51 -0.589591 1 K dzz
50 0.468103 1 K dyz 37 0.216727 1 K dyy
39 -0.217427 1 K dzz 43 0.212684 1 K dyy
45 -0.213241 1 K dzz 38 0.172551 1 K dyz
44 0.169279 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.669626D-02
MO Center= -4.1D-01, 1.1D-11, 1.5D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.019471 2 Cl s 57 -0.868521 2 Cl s
7 -0.708473 1 K s 46 0.579372 1 K dxx
28 -0.328551 1 K px 50 0.261226 1 K dyz
49 -0.258108 1 K dyy 40 0.236654 1 K dxx
34 0.212285 1 K dxx 15 0.162968 1 K s
Vector 28 Occ=0.000000D+00 E=-7.790265D-02
MO Center= -1.9D+00, -2.3D-11, -3.3D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.503918 1 K s 8 -1.263372 1 K s
15 -0.572118 1 K s 46 0.278539 1 K dxx
28 0.260490 1 K px 6 -0.240790 1 K s
74 0.114268 2 Cl px 40 0.103714 1 K dxx
57 -0.100659 2 Cl s 71 0.096164 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.816666D-02
MO Center= -1.2D+00, 3.2D-11, 4.8D-11, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -0.646866 1 K pz 18 0.607973 1 K pz
29 -0.430435 1 K py 17 0.404535 1 K py
33 0.373313 1 K pz 32 0.248287 1 K py
67 0.199434 2 Cl pz 66 0.133012 2 Cl py
24 0.085382 1 K pz 48 -0.066124 1 K dxz
Vector 30 Occ=0.000000D+00 E=-5.739967D-02
MO Center= -1.3D+00, 3.2D-12, -5.1D-13, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.629820 1 K py 17 0.624904 1 K py
30 0.419067 1 K pz 18 -0.415816 1 K pz
32 0.363714 1 K py 33 -0.242131 1 K pz
66 0.158269 2 Cl py 67 -0.104998 2 Cl pz
23 0.084357 1 K py 24 -0.056129 1 K pz
Vector 31 Occ=0.000000D+00 E=-5.533079D-02
MO Center= -1.4D+00, 2.8D-12, 6.9D-12, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.824233 1 K px 28 -0.644591 1 K px
7 0.369910 1 K s 8 -0.351393 1 K s
65 0.229208 2 Cl px 31 0.227972 1 K px
57 0.217605 2 Cl s 74 -0.182636 2 Cl px
46 -0.179544 1 K dxx 71 -0.110735 2 Cl px
Vector 32 Occ=0.000000D+00 E=-3.753163D-02
MO Center= -8.1D-02, -5.7D-11, -8.1D-11, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.350422 1 K s 7 -2.892838 1 K s
15 -1.630161 1 K s 28 -0.760847 1 K px
64 0.660690 2 Cl s 57 -0.426909 2 Cl s
31 0.406279 1 K px 65 -0.341771 2 Cl px
16 -0.220101 1 K px 6 0.179363 1 K s
Vector 33 Occ=0.000000D+00 E=-3.094337D-02
MO Center= 1.0D+00, 4.6D-11, 6.9D-11, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.106345 2 Cl pz 66 0.743228 2 Cl py
18 -0.471790 1 K pz 30 -0.473098 1 K pz
48 -0.403423 1 K dxz 76 -0.359440 2 Cl pz
17 -0.316939 1 K py 29 -0.317850 1 K py
33 0.276136 1 K pz 47 -0.270968 1 K dxy
Vector 34 Occ=0.000000D+00 E=-2.814471D-02
MO Center= 1.1D+00, -1.3D-11, -1.2D-11, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.620112 1 K s 7 -1.447798 1 K s
64 -1.278150 2 Cl s 65 -1.053039 2 Cl px
57 0.854739 2 Cl s 31 0.516209 1 K px
74 0.451776 2 Cl px 46 0.340043 1 K dxx
16 0.311877 1 K px 15 -0.156699 1 K s
Vector 35 Occ=0.000000D+00 E=-2.680441D-02
MO Center= 9.3D-01, 2.5D-12, -1.1D-12, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.054746 2 Cl py 67 -0.708338 2 Cl pz
29 -0.607211 1 K py 17 -0.566079 1 K py
32 0.509773 1 K py 30 0.407867 1 K pz
18 0.380298 1 K pz 75 -0.374496 2 Cl py
47 -0.356865 1 K dxy 33 -0.342499 1 K pz
Vector 36 Occ=0.000000D+00 E=-1.969866D-02
MO Center= -3.5D+00, 1.1D-10, 1.7D-10, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.068815 1 K px 28 -1.565846 1 K px
16 -1.039984 1 K px 8 -0.771905 1 K s
65 -0.489412 2 Cl px 15 0.458523 1 K s
7 0.274580 1 K s 57 0.200429 2 Cl s
22 0.136206 1 K px 64 -0.096528 2 Cl s
Vector 37 Occ=0.000000D+00 E=-1.896590D-02
MO Center= -1.7D+00, -1.1D-10, -1.7D-10, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.631255 1 K pz 32 1.084995 1 K py
18 -0.889067 1 K pz 30 -0.864423 1 K pz
17 -0.591541 1 K py 29 -0.575313 1 K py
67 -0.559244 2 Cl pz 66 -0.370661 2 Cl py
48 0.205285 1 K dxz 76 0.186446 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.799476D-02
MO Center= -1.4D+00, 5.5D-12, -3.3D-12, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.577810 1 K py 33 -1.048626 1 K pz
17 -0.819702 1 K py 29 -0.792014 1 K py
66 -0.727181 2 Cl py 18 0.544597 1 K pz
30 0.526045 1 K pz 67 0.484523 2 Cl pz
75 0.261897 2 Cl py 47 0.247082 1 K dxy
Vector 39 Occ=0.000000D+00 E= 9.422732D-03
MO Center= 1.2D+00, 3.8D-12, 7.2D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.260507 2 Cl s 65 -2.339509 2 Cl px
57 -2.243346 2 Cl s 8 -1.797043 1 K s
28 -1.620537 1 K px 7 -0.619301 1 K s
31 -0.618987 1 K px 15 0.546372 1 K s
46 -0.531892 1 K dxx 88 0.461860 2 Cl dzz
Vector 40 Occ=0.000000D+00 E= 1.080768D-01
MO Center= -1.7D+00, -2.5D-12, -3.6D-12, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.817130 1 K s 8 -5.357209 1 K s
49 -2.324889 1 K dyy 51 -2.324537 1 K dzz
46 -2.179319 1 K dxx 5 -1.186035 1 K s
6 0.953777 1 K s 43 -0.929809 1 K dyy
45 -0.930310 1 K dzz 15 0.854356 1 K s
Vector 41 Occ=0.000000D+00 E= 2.162153D-01
MO Center= 6.9D-01, -3.7D-12, -5.5D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.027114 2 Cl dxz 84 0.686908 2 Cl dxy
42 0.523185 1 K dxz 48 -0.475273 1 K dxz
36 0.349536 1 K dxz 41 0.349896 1 K dxy
47 -0.317853 1 K dxy 79 0.259543 2 Cl dxz
35 0.233763 1 K dxy 76 -0.174613 2 Cl pz
Vector 42 Occ=0.000000D+00 E= 2.299769D-01
MO Center= 1.4D+00, 4.5D-12, 7.1D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.213324 2 Cl dyz 7 -0.556045 1 K s
88 0.416364 2 Cl dzz 65 0.382507 2 Cl px
8 0.357517 1 K s 81 0.313510 2 Cl dyz
83 -0.310540 2 Cl dxx 51 0.304986 1 K dzz
28 0.275546 1 K px 40 0.265998 1 K dxx
Vector 43 Occ=0.000000D+00 E= 2.374539D-01
MO Center= 1.6D+00, 5.1D-12, 7.7D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.682612 2 Cl dyy 88 -0.682611 2 Cl dzz
87 0.564181 2 Cl dyz 80 0.175198 2 Cl dyy
82 -0.175198 2 Cl dzz 81 0.144802 2 Cl dyz
49 0.124731 1 K dyy 51 -0.124732 1 K dzz
43 -0.118538 1 K dyy 45 0.118539 1 K dzz
Vector 44 Occ=0.000000D+00 E= 2.398319D-01
MO Center= 2.3D-01, -5.2D-12, -7.0D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.901475 2 Cl dxy 47 -0.661801 1 K dxy
41 0.627047 1 K dxy 85 -0.602894 2 Cl dxz
48 0.442597 1 K dxz 35 0.420156 1 K dxy
42 -0.419353 1 K dxz 36 -0.280989 1 K dxz
78 0.221374 2 Cl dxy 66 0.216205 2 Cl py
Vector 45 Occ=0.000000D+00 E= 2.667736D-01
MO Center= 3.8D-01, -4.5D-13, -8.4D-13, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.054628 1 K s 57 0.671272 2 Cl s
49 -0.593224 1 K dyy 87 0.570677 2 Cl dyz
86 -0.529749 2 Cl dyy 40 -0.519463 1 K dxx
74 0.480758 2 Cl px 8 -0.475419 1 K s
65 -0.455500 2 Cl px 51 -0.450355 1 K dzz
Vector 46 Occ=0.000000D+00 E= 2.837285D-01
MO Center= -1.4D+00, 9.2D-13, 1.4D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.626877 1 K dyy 51 -0.626626 1 K dzz
50 0.519382 1 K dyz 43 -0.484882 1 K dyy
45 0.484876 1 K dzz 44 -0.401813 1 K dyz
37 -0.330417 1 K dyy 39 0.330352 1 K dzz
38 -0.273785 1 K dyz 86 -0.160939 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 2.843796D-01
MO Center= -1.3D+00, 3.4D-12, 4.9D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.216536 1 K dyz 44 -0.938744 1 K dyz
38 -0.640060 1 K dyz 87 -0.396905 2 Cl dyz
51 0.365557 1 K dzz 57 -0.238653 2 Cl s
7 -0.236848 1 K s 45 -0.198565 1 K dzz
43 0.190472 1 K dyy 86 0.182393 2 Cl dyy
Vector 48 Occ=0.000000D+00 E= 2.934332D-01
MO Center= 1.7D+00, 2.3D-11, 3.5D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.930806 2 Cl pz 67 -1.308309 2 Cl pz
75 1.292127 2 Cl py 66 -0.875489 2 Cl py
73 -0.827544 2 Cl pz 72 -0.553833 2 Cl py
33 0.225847 1 K pz 85 0.210864 2 Cl dxz
60 0.174483 2 Cl pz 32 0.151145 1 K py
Vector 49 Occ=0.000000D+00 E= 3.147764D-01
MO Center= 1.8D+00, -3.9D-11, 2.1D-11, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.917745 2 Cl py 76 -1.283430 2 Cl pz
66 -1.270961 2 Cl py 67 0.850624 2 Cl pz
72 -0.848844 2 Cl py 73 0.568054 2 Cl pz
84 0.240012 2 Cl dxy 32 0.214807 1 K py
59 0.176252 2 Cl py 85 -0.160600 2 Cl dxz
Vector 50 Occ=0.000000D+00 E= 3.171421D-01
MO Center= 1.7D+00, 6.5D-13, -8.1D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.339206 2 Cl px 65 -1.508312 2 Cl px
71 -0.973416 2 Cl px 7 -0.806401 1 K s
57 0.581414 2 Cl s 28 0.485549 1 K px
25 -0.471980 1 K px 31 -0.402437 1 K px
22 0.361110 1 K px 46 0.347658 1 K dxx
Vector 51 Occ=0.000000D+00 E= 3.321957D-01
MO Center= -6.3D-01, 9.7D-12, 1.5D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.151298 1 K dxz 47 0.769966 1 K dxy
42 -0.723816 1 K dxz 85 0.694939 2 Cl dxz
36 -0.503993 1 K dxz 41 -0.484074 1 K dxy
84 0.464765 2 Cl dxy 35 -0.337061 1 K dxy
76 -0.273784 2 Cl pz 79 0.194032 2 Cl dxz
Vector 52 Occ=0.000000D+00 E= 3.463103D-01
MO Center= -1.6D-01, 7.8D-13, 3.3D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.057936 1 K dxy 84 0.850632 2 Cl dxy
48 -0.707529 1 K dxz 41 -0.634987 1 K dxy
85 -0.568885 2 Cl dxz 35 -0.447313 1 K dxy
42 0.424668 1 K dxz 36 0.299155 1 K dxz
75 -0.279113 2 Cl py 78 0.228568 2 Cl dxy
Vector 53 Occ=0.000000D+00 E= 3.547388D-01
MO Center= 1.2D+00, -3.0D-12, -2.7D-12, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.369302 2 Cl s 56 -3.998507 2 Cl s
64 -2.979848 2 Cl s 83 -2.517129 2 Cl dxx
88 -2.250352 2 Cl dzz 86 -2.229158 2 Cl dyy
8 0.856226 1 K s 65 0.781168 2 Cl px
31 0.654926 1 K px 74 -0.501216 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.468713D-01
MO Center= -6.8D-01, 2.4D-12, 3.3D-12, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.165091 1 K s 28 1.819565 1 K px
57 -1.367144 2 Cl s 64 -1.362137 2 Cl s
46 1.057370 1 K dxx 49 -0.839630 1 K dyy
51 -0.836948 1 K dzz 74 0.740832 2 Cl px
65 0.725517 2 Cl px 86 0.667640 2 Cl dyy
Vector 55 Occ=0.000000D+00 E= 5.153099D-01
MO Center= -1.6D+00, 1.6D-13, 2.4D-13, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.517051 1 K pz 24 -1.098512 1 K pz
26 1.014305 1 K py 30 -0.864296 1 K pz
23 -0.734468 1 K py 29 -0.577875 1 K py
33 0.525609 1 K pz 32 0.351431 1 K py
14 0.181300 1 K pz 18 -0.160846 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.160400D-01
MO Center= -1.6D+00, -6.0D-15, -6.0D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.516493 1 K py 23 -1.097746 1 K py
27 -1.013932 1 K pz 29 -0.865202 1 K py
24 0.733956 1 K pz 30 0.578472 1 K pz
32 0.525694 1 K py 33 -0.351473 1 K pz
13 0.181166 1 K py 17 -0.160833 1 K py
Vector 57 Occ=0.000000D+00 E= 5.704722D-01
MO Center= -9.0D-01, 1.7D-12, 2.5D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.681964 1 K px 57 -1.391414 2 Cl s
22 -1.212898 1 K px 74 1.074121 2 Cl px
28 -0.873111 1 K px 65 -0.838724 2 Cl px
56 0.678280 2 Cl s 7 -0.647034 1 K s
64 0.442916 2 Cl s 71 -0.421271 2 Cl px
Vector 58 Occ=0.000000D+00 E= 8.993416D-01
MO Center= -1.6D+00, 2.8D-13, 4.2D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.047964 1 K s 7 -2.658198 1 K s
5 -2.095170 1 K s 40 -1.654315 1 K dxx
43 -1.625061 1 K dyy 45 -1.625163 1 K dzz
46 1.177154 1 K dxx 8 1.010374 1 K s
49 0.955488 1 K dyy 51 0.955349 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.488846D+00
MO Center= 1.6D+00, 2.5D-13, 6.1D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.155341 2 Cl s 86 -4.232640 2 Cl dyy
88 -4.245153 2 Cl dzz 83 -4.208248 2 Cl dxx
64 -1.615534 2 Cl s 55 -1.494558 2 Cl s
80 -0.757558 2 Cl dyy 77 -0.733239 2 Cl dxx
82 -0.733145 2 Cl dzz 56 -0.686876 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.765471D+00
MO Center= -1.6D+00, 4.0D-14, 6.1D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.004041 1 K dyz 38 1.869463 1 K dyz
50 0.614420 1 K dyz 43 -0.572985 1 K dyy
45 0.571256 1 K dzz 37 0.534962 1 K dyy
39 -0.532440 1 K dzz 49 0.176121 1 K dyy
51 -0.174692 1 K dzz 81 -0.041394 2 Cl dyz
Vector 61 Occ=0.000000D+00 E= 1.765472D+00
MO Center= -1.6D+00, 4.0D-14, 6.1D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.144228 1 K dyz 38 1.067388 1 K dyz
43 1.000910 1 K dyy 45 -1.003136 1 K dzz
37 -0.933108 1 K dyy 39 0.936359 1 K dzz
50 0.350811 1 K dyz 51 0.308131 1 K dzz
49 -0.306291 1 K dyy
Vector 62 Occ=0.000000D+00 E= 1.775473D+00
MO Center= -1.5D+00, 1.2D-13, 1.8D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.918906 1 K dxz 36 1.776545 1 K dxz
41 -1.283358 1 K dxy 35 1.188147 1 K dxy
48 0.625952 1 K dxz 47 0.418634 1 K dxy
79 0.186937 2 Cl dxz 78 0.125022 2 Cl dxy
73 0.055348 2 Cl pz 67 -0.052800 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.776442D+00
MO Center= -1.5D+00, 4.6D-14, 6.1D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.922609 1 K dxy 35 1.778929 1 K dxy
42 1.285834 1 K dxz 36 -1.189741 1 K dxz
47 0.628977 1 K dxy 48 -0.420658 1 K dxz
78 0.169308 2 Cl dxy 79 -0.113233 2 Cl dxz
66 -0.056060 2 Cl py 72 0.047228 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.828982D+00
MO Center= -1.3D+00, 1.3D-12, 1.9D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.455220 1 K dxx 57 -1.456845 2 Cl s
34 -1.170900 1 K dxx 64 0.694388 2 Cl s
7 -0.674658 1 K s 37 0.618858 1 K dyy
39 0.615804 1 K dzz 43 -0.558657 1 K dyy
45 -0.555271 1 K dzz 46 -0.539597 1 K dxx
Vector 65 Occ=0.000000D+00 E= 2.015273D+00
MO Center= 1.7D+00, -4.7D-12, -6.6D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.771052 2 Cl pz 70 1.635359 2 Cl pz
72 -1.184472 2 Cl py 69 1.093723 2 Cl py
76 1.080639 2 Cl pz 75 0.722722 2 Cl py
60 -0.640960 2 Cl pz 67 -0.521762 2 Cl pz
59 -0.428672 2 Cl py 66 -0.348948 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.059075D+00
MO Center= 1.7D+00, -2.2D-12, -1.6D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.765969 2 Cl py 69 1.636126 2 Cl py
73 1.181076 2 Cl pz 70 -1.094235 2 Cl pz
75 1.068954 2 Cl py 76 -0.714918 2 Cl pz
59 -0.641525 2 Cl py 66 -0.514940 2 Cl py
60 0.429050 2 Cl pz 67 0.344395 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.102819D+00
MO Center= 1.5D+00, 6.6D-12, 7.3D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.069257 2 Cl px 68 -1.863917 2 Cl px
57 1.418513 2 Cl s 74 -1.345577 2 Cl px
65 0.877059 2 Cl px 58 0.721829 2 Cl px
64 -0.548953 2 Cl s 83 -0.550063 2 Cl dxx
86 -0.392292 2 Cl dyy 7 0.380571 1 K s
Vector 68 Occ=0.000000D+00 E= 2.111245D+00
MO Center= 1.8D+00, -3.9D-12, -5.9D-12, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.703909 2 Cl dyz 87 -1.091377 2 Cl dyz
71 0.479152 2 Cl px 82 0.465829 2 Cl dzz
68 -0.426253 2 Cl px 74 -0.340753 2 Cl px
80 -0.238309 2 Cl dyy 86 0.226537 2 Cl dyy
88 -0.224473 2 Cl dzz 83 0.177706 2 Cl dxx
Vector 69 Occ=0.000000D+00 E= 2.113504D+00
MO Center= 1.7D+00, 3.0D-12, 4.1D-12, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.881779 2 Cl dyy 82 -0.881780 2 Cl dzz
81 0.728789 2 Cl dyz 86 -0.564683 2 Cl dyy
88 0.564683 2 Cl dzz 87 -0.466710 2 Cl dyz
43 -0.032799 1 K dyy 45 0.032799 1 K dzz
44 -0.027108 1 K dyz 37 0.025313 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.131620D+00
MO Center= 1.7D+00, 2.4D-12, 3.6D-12, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.574992 2 Cl dxz 78 1.053311 2 Cl dxy
85 -1.037666 2 Cl dxz 84 -0.693962 2 Cl dxy
42 0.288298 1 K dxz 48 -0.217870 1 K dxz
36 -0.215594 1 K dxz 41 0.192806 1 K dxy
47 -0.145705 1 K dxy 35 -0.144183 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.167015D+00
MO Center= 1.7D+00, -1.8D-12, -1.8D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.577867 2 Cl dxy 79 -1.055234 2 Cl dxz
84 -1.034256 2 Cl dxy 85 0.691682 2 Cl dxz
41 0.266277 1 K dxy 47 -0.209258 1 K dxy
35 -0.196016 1 K dxy 42 -0.178079 1 K dxz
48 0.139946 1 K dxz 36 0.131090 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.225447D+00
MO Center= 1.7D+00, -3.6D-14, -6.4D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.058392 2 Cl dxx 83 -0.715989 2 Cl dxx
80 -0.606465 2 Cl dyy 28 0.491028 1 K px
64 -0.490844 2 Cl s 86 0.486892 2 Cl dyy
82 -0.477527 2 Cl dzz 46 0.461280 1 K dxx
74 0.448454 2 Cl px 71 -0.423479 2 Cl px
Vector 73 Occ=0.000000D+00 E= 3.547276D+00
MO Center= -1.6D+00, -8.9D-14, -1.3D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100410 1 K pz 21 -1.823471 1 K pz
23 1.404742 1 K py 20 -1.219527 1 K py
27 -0.993577 1 K pz 26 -0.664498 1 K py
14 0.526232 1 K pz 13 0.351940 1 K py
30 0.301104 1 K pz 29 0.201377 1 K py
Vector 74 Occ=0.000000D+00 E= 3.547549D+00
MO Center= -1.6D+00, 9.2D-15, 4.7D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100486 1 K py 20 -1.823464 1 K py
24 -1.404792 1 K pz 21 1.219522 1 K pz
26 -0.993669 1 K py 27 0.664560 1 K pz
13 0.526216 1 K py 14 -0.351930 1 K pz
29 0.301133 1 K py 30 -0.201396 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.581548D+00
MO Center= -1.6D+00, 5.8D-14, 8.7D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.563820 1 K px 19 -2.199351 1 K px
25 -1.246068 1 K px 12 0.631241 1 K px
57 0.464615 2 Cl s 28 0.435845 1 K px
7 0.318092 1 K s 56 -0.248794 2 Cl s
74 -0.242917 2 Cl px 65 0.240522 2 Cl px
Vector 76 Occ=0.000000D+00 E= 4.232370D+00
MO Center= 1.7D+00, 7.4D-14, 8.4D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.440533 2 Cl s 56 7.380360 2 Cl s
6 -4.783708 1 K s 86 -3.685801 2 Cl dyy
88 -3.688567 2 Cl dzz 83 -3.662783 2 Cl dxx
55 -3.601242 2 Cl s 77 -3.140869 2 Cl dxx
80 -3.125113 2 Cl dyy 82 -3.122158 2 Cl dzz
Vector 77 Occ=0.000000D+00 E= 4.356621D+00
MO Center= -1.5D+00, 7.4D-14, 1.2D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.056210 1 K s 5 -23.117287 1 K s
40 -9.608714 1 K dxx 43 -9.572379 1 K dyy
45 -9.572355 1 K dzz 4 1.781978 1 K s
57 1.157159 2 Cl s 56 1.030073 2 Cl s
34 0.864789 1 K dxx 37 0.846307 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.405077D+01
MO Center= 1.7D+00, -1.5D-14, -1.4D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.069339 2 Cl s 57 3.662707 2 Cl s
54 -3.139367 2 Cl s 77 -2.532720 2 Cl dxx
80 -2.530824 2 Cl dyy 82 -2.530301 2 Cl dzz
83 -1.679623 2 Cl dxx 86 -1.683102 2 Cl dyy
88 -1.683323 2 Cl dzz 55 1.433976 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646197D+01
MO Center= -1.6D+00, 5.2D-16, 8.3D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.332783 1 K s 5 -18.650143 1 K s
4 5.951208 1 K s 40 -5.569420 1 K dxx
43 -5.563689 1 K dyy 45 -5.563689 1 K dzz
3 -3.127880 1 K s 34 1.790859 1 K dxx
37 1.788560 1 K dyy 39 1.788560 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.005610D+01
MO Center= -1.7D+00, 4.7D-15, 5.3D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.423218 1 K s 5 -48.805649 1 K s
40 -46.706678 1 K dxx 43 -46.772590 1 K dyy
45 -46.772594 1 K dzz 34 -26.270454 1 K dxx
37 -26.243893 1 K dyy 39 -26.243891 1 K dzz
3 -5.392140 1 K s 7 4.995317 1 K s
Vector 81 Occ=0.000000D+00 E= 2.554022D+01
MO Center= 1.7D+00, -6.8D-14, -1.0D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.857851 2 Cl pz 60 2.829047 2 Cl pz
70 -2.004848 2 Cl pz 62 1.911268 2 Cl py
59 1.892004 2 Cl py 69 -1.340798 2 Cl py
73 1.038542 2 Cl pz 72 0.694554 2 Cl py
76 -0.500176 2 Cl pz 75 -0.334506 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.557961D+01
MO Center= 1.7D+00, -9.1D-15, 7.6D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.857895 2 Cl py 59 2.829235 2 Cl py
69 -2.004894 2 Cl py 63 -1.911297 2 Cl pz
60 -1.892130 2 Cl pz 70 1.340829 2 Cl pz
72 1.038100 2 Cl py 73 -0.694259 2 Cl pz
75 -0.499693 2 Cl py 76 0.334184 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569242D+01
MO Center= 1.7D+00, -1.7D-14, -7.9D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448348 2 Cl px 58 3.417330 2 Cl px
68 -2.439704 2 Cl px 6 -1.664950 1 K s
71 1.301060 2 Cl px 74 -0.701673 2 Cl px
57 0.477333 2 Cl s 43 0.412893 1 K dyy
45 0.412893 1 K dzz 40 0.376092 1 K dxx
Vector 84 Occ=0.000000D+00 E= 9.366996D+01
MO Center= -1.6D+00, 1.2D-17, 7.2D-18, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929568 1 K pz 14 -0.640634 1 K pz
10 0.621700 1 K py 21 0.526892 1 K pz
13 -0.428459 1 K py 24 -0.384899 1 K pz
20 0.352388 1 K py 23 -0.257422 1 K py
27 0.159677 1 K pz 26 0.106793 1 K py
Vector 85 Occ=0.000000D+00 E= 9.366998D+01
MO Center= -1.6D+00, 8.5D-17, -4.6D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929568 1 K py 13 -0.640634 1 K py
11 -0.621700 1 K pz 20 0.526893 1 K py
14 0.428459 1 K pz 23 -0.384900 1 K py
21 -0.352389 1 K pz 24 0.257423 1 K pz
26 0.159678 1 K py 27 -0.106794 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.368930D+01
MO Center= -1.6D+00, 1.2D-16, 1.7D-16, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118383 1 K px 12 -0.771328 1 K px
19 0.637029 1 K px 22 -0.470080 1 K px
25 0.199821 1 K px 57 -0.084220 2 Cl s
28 -0.075045 1 K px 7 -0.053659 1 K s
6 -0.045728 1 K s 65 -0.038249 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208278D+02
MO Center= 1.7D+00, 3.4D-16, 2.9D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978244 2 Cl s 54 -1.762303 2 Cl s
52 -1.555118 2 Cl s 56 1.136883 2 Cl s
57 0.821601 2 Cl s 55 0.799439 2 Cl s
77 -0.600388 2 Cl dxx 80 -0.600091 2 Cl dyy
82 -0.600088 2 Cl dzz 83 -0.373363 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937614D+02
MO Center= -1.6D+00, 2.0D-17, 1.5D-17, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.242271 1 K s 40 -4.669283 1 K dxx
43 -4.679231 1 K dyy 45 -4.679231 1 K dzz
34 -3.819711 1 K dxx 37 -3.815847 1 K dyy
39 -3.815847 1 K dzz 4 -1.918239 1 K s
2 -1.846867 1 K s 5 -1.730900 1 K s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300055D+02
MO Center= -1.6D+00, 1.9D-18, -8.2D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121120 1 K s 5 0.054344 1 K s
3 0.035871 1 K s 40 0.030323 1 K dxx
43 0.030344 1 K dyy 45 0.030344 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017631D+02
MO Center= 1.7D+00, 1.4D-17, 1.1D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653937 2 Cl s 52 0.411650 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342299D+01
MO Center= -1.6D+00, -1.1D-15, -3.0D-15, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560615 1 K s 3 0.528597 1 K s
2 -0.336805 1 K s 6 -0.223478 1 K s
5 0.172480 1 K s 1 -0.119986 1 K s
40 0.054738 1 K dxx 43 0.054815 1 K dyy
45 0.054814 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076858D+01
MO Center= -1.6D+00, -3.3D-15, -5.0D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761517 1 K pz 13 0.509293 1 K py
11 0.081882 1 K pz 21 0.064942 1 K pz
10 0.054761 1 K py 20 0.043432 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076856D+01
MO Center= -1.6D+00, -1.0D-15, 4.4D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761518 1 K py 14 -0.509294 1 K pz
10 0.081882 1 K py 20 0.064940 1 K py
11 -0.054761 1 K pz 21 -0.043431 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076842D+01
MO Center= -1.6D+00, 5.0D-15, 6.7D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916132 1 K px 9 0.098507 1 K px
19 0.078127 1 K px
Vector 7 Occ=1.000000D+00 E=-9.673426D+00
MO Center= 1.7D+00, -1.8D-14, -6.4D-15, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.613125 2 Cl s 54 0.500654 2 Cl s
53 -0.327306 2 Cl s 52 -0.121784 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.433205D+00
MO Center= 1.7D+00, 6.1D-14, 9.4D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025367 2 Cl pz 59 0.685738 2 Cl py
63 0.277317 2 Cl pz 62 0.185462 2 Cl py
70 0.044436 2 Cl pz 69 0.029718 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.428671D+00
MO Center= 1.7D+00, -9.1D-14, -1.7D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234231 2 Cl px 61 0.333658 2 Cl px
68 0.051736 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.427802D+00
MO Center= 1.7D+00, -2.3D-14, 1.3D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025988 2 Cl py 60 -0.686153 2 Cl pz
62 0.277354 2 Cl py 63 -0.185487 2 Cl pz
69 0.042928 2 Cl py 70 -0.028709 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.595337D+00
MO Center= -1.6D+00, -1.7D-13, -2.6D-13, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890429 1 K s 5 0.510736 1 K s
4 -0.430521 1 K s 3 -0.276604 1 K s
2 0.123016 1 K s 40 -0.066349 1 K dxx
43 -0.065744 1 K dyy 45 -0.065698 1 K dzz
1 0.041532 1 K s 34 -0.026966 1 K dxx
Vector 12 Occ=1.000000D+00 E=-9.658514D-01
MO Center= -1.1D-01, 5.0D-13, 4.9D-13, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.474992 2 Cl s 22 0.398913 1 K px
55 -0.271681 2 Cl s 25 0.259752 1 K px
57 0.240513 2 Cl s 12 -0.234518 1 K px
19 0.193233 1 K px 54 -0.152831 2 Cl s
53 0.074364 2 Cl s 83 0.046025 2 Cl dxx
Vector 13 Occ=1.000000D+00 E=-9.619237D-01
MO Center= -1.6D+00, 3.1D-14, 4.3D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.452198 1 K pz 23 0.302420 1 K py
27 0.291883 1 K pz 14 -0.264858 1 K pz
21 0.218063 1 K pz 26 0.195205 1 K py
13 -0.177131 1 K py 20 0.145835 1 K py
11 -0.026364 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.616769D-01
MO Center= -1.6D+00, -1.1D-13, -1.6D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452359 1 K py 24 -0.302527 1 K pz
26 0.291711 1 K py 13 -0.264897 1 K py
20 0.218095 1 K py 27 -0.195090 1 K pz
14 0.177157 1 K pz 21 -0.145857 1 K pz
10 -0.026368 1 K py
Vector 15 Occ=1.000000D+00 E=-9.550321D-01
MO Center= 2.4D-01, 2.4D-13, 6.2D-14, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.543319 2 Cl s 22 -0.370131 1 K px
55 -0.306763 2 Cl s 57 0.259974 2 Cl s
25 -0.234738 1 K px 12 0.215638 1 K px
19 -0.177476 1 K px 54 -0.172156 2 Cl s
53 0.083746 2 Cl s 83 0.047964 2 Cl dxx
Vector 16 Occ=1.000000D+00 E=-5.100877D-01
MO Center= 1.7D+00, 2.0D-12, 1.9D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.565252 2 Cl px 74 0.373100 2 Cl px
58 -0.350886 2 Cl px 68 0.267112 2 Cl px
57 -0.087223 2 Cl s 61 -0.085940 2 Cl px
65 -0.082142 2 Cl px 56 0.071912 2 Cl s
28 -0.050576 1 K px 7 -0.045546 1 K s
Vector 17 Occ=1.000000D+00 E=-5.009728D-01
MO Center= 1.7D+00, -9.6D-13, 1.8D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.478534 2 Cl py 73 -0.320030 2 Cl pz
75 0.304383 2 Cl py 59 -0.295720 2 Cl py
69 0.225842 2 Cl py 76 -0.203564 2 Cl pz
60 0.197770 2 Cl pz 70 -0.151037 2 Cl pz
62 -0.072412 2 Cl py 63 0.048427 2 Cl pz
Vector 18 Occ=0.000000D+00 E=-4.100420D-01
MO Center= 1.7D+00, -3.5D-12, -5.2D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.459698 2 Cl pz 76 0.330938 2 Cl pz
72 0.307434 2 Cl py 60 -0.284831 2 Cl pz
75 0.221321 2 Cl py 70 0.212955 2 Cl pz
59 -0.190487 2 Cl py 69 0.142418 2 Cl py
63 -0.069223 2 Cl pz 62 -0.046294 2 Cl py
Vector 19 Occ=0.000000D+00 E=-2.090038D-01
MO Center= -1.7D+00, -7.7D-12, -1.2D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.640212 1 K s 6 -0.453922 1 K s
51 0.163438 1 K dzz 49 0.160299 1 K dyy
4 0.123623 1 K s 46 0.119757 1 K dxx
57 -0.117586 2 Cl s 8 0.112435 1 K s
5 -0.102817 1 K s 71 0.086660 2 Cl px
Vector 20 Occ=0.000000D+00 E=-1.329374D-01
MO Center= -1.5D+00, -2.2D-11, -3.2D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.665293 1 K pz 29 0.442337 1 K py
33 0.212953 1 K pz 24 -0.156717 1 K pz
32 0.141518 1 K py 23 -0.104190 1 K py
73 -0.074277 2 Cl pz 14 0.062202 1 K pz
76 -0.056645 2 Cl pz 21 -0.053219 1 K pz
Vector 21 Occ=0.000000D+00 E=-1.326164D-01
MO Center= -1.5D+00, -6.0D-12, -1.0D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654646 1 K py 30 -0.435158 1 K pz
32 0.224134 1 K py 23 -0.155940 1 K py
33 -0.149057 1 K pz 24 0.103664 1 K pz
72 -0.068674 2 Cl py 13 0.061797 1 K py
20 -0.052830 1 K py 75 -0.046836 2 Cl py
Vector 22 Occ=0.000000D+00 E=-1.306091D-01
MO Center= -1.5D+00, 2.3D-11, 3.5D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.665704 1 K px 31 0.392058 1 K px
57 -0.270083 2 Cl s 46 -0.238115 1 K dxx
8 0.180155 1 K s 22 -0.152260 1 K px
56 -0.133013 2 Cl s 64 0.101555 2 Cl s
55 0.072388 2 Cl s 40 -0.070817 1 K dxx
Vector 23 Occ=0.000000D+00 E=-1.024645D-01
MO Center= -1.4D+00, 4.3D-12, 6.5D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.987141 1 K dxz 47 0.661498 1 K dxy
36 0.362349 1 K dxz 42 0.353502 1 K dxz
67 0.275197 2 Cl pz 35 0.242818 1 K dxy
41 0.236891 1 K dxy 66 0.184467 2 Cl py
76 -0.143212 2 Cl pz 33 -0.109521 1 K pz
Vector 24 Occ=0.000000D+00 E=-1.022062D-01
MO Center= -1.4D+00, 1.1D-12, 2.0D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.980736 1 K dxy 48 -0.657246 1 K dxz
35 0.361215 1 K dxy 41 0.352935 1 K dxy
66 0.285825 2 Cl py 36 -0.242068 1 K dxz
42 -0.236518 1 K dxz 67 -0.191491 2 Cl pz
75 -0.136434 2 Cl py 32 -0.107340 1 K py
Vector 25 Occ=0.000000D+00 E=-9.742168D-02
MO Center= -1.6D+00, 2.2D-12, 3.5D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.180656 1 K dyz 38 0.435106 1 K dyz
44 0.426779 1 K dyz 51 0.239709 1 K dzz
49 -0.210460 1 K dyy 39 0.090296 1 K dzz
45 0.086870 1 K dzz 64 -0.083084 2 Cl s
37 -0.075605 1 K dyy 43 -0.075857 1 K dyy
Vector 26 Occ=0.000000D+00 E=-9.740697D-02
MO Center= -1.6D+00, 3.7D-12, 5.4D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.591778 1 K dyy 51 -0.592585 1 K dzz
50 0.451827 1 K dyz 37 0.218047 1 K dyy
39 -0.218453 1 K dzz 43 0.213925 1 K dyy
45 -0.214231 1 K dzz 38 0.166521 1 K dyz
44 0.163337 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.528528D-02
MO Center= -2.3D-01, 5.4D-12, 6.3D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.023485 2 Cl s 57 -0.925835 2 Cl s
7 -0.743161 1 K s 46 0.586006 1 K dxx
28 -0.319842 1 K px 40 0.239271 1 K dxx
49 -0.224990 1 K dyy 34 0.215176 1 K dxx
51 -0.186934 1 K dzz 15 0.181546 1 K s
Vector 28 Occ=0.000000D+00 E=-7.715090D-02
MO Center= -2.1D+00, -1.0D-11, -1.4D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.458898 1 K s 8 -1.229871 1 K s
15 -0.584818 1 K s 46 0.285207 1 K dxx
6 -0.237778 1 K s 28 0.229301 1 K px
57 -0.126673 2 Cl s 74 0.116931 2 Cl px
40 0.107341 1 K dxx 71 0.096033 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.748375D-02
MO Center= -1.3D+00, -1.3D-12, 3.2D-12, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.549738 1 K py 17 0.541900 1 K py
30 0.521587 1 K pz 18 -0.517956 1 K pz
32 0.317848 1 K py 33 -0.300365 1 K pz
66 0.138850 2 Cl py 67 -0.135583 2 Cl pz
23 0.073622 1 K py 24 -0.069798 1 K pz
Vector 30 Occ=0.000000D+00 E=-5.747126D-02
MO Center= -1.3D+00, 1.5D-11, 1.7D-11, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.546890 1 K pz 30 -0.540021 1 K pz
17 0.520074 1 K py 29 -0.517368 1 K py
33 0.307532 1 K pz 32 0.295859 1 K py
67 0.151888 2 Cl pz 66 0.141604 2 Cl py
24 0.072094 1 K pz 23 0.069126 1 K py
Vector 31 Occ=0.000000D+00 E=-5.499323D-02
MO Center= -1.3D+00, -7.7D-12, -1.0D-11, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.835506 1 K px 28 -0.633105 1 K px
7 0.363840 1 K s 8 -0.342437 1 K s
57 0.244739 2 Cl s 65 0.232628 2 Cl px
31 0.203142 1 K px 46 -0.194650 1 K dxx
74 -0.191416 2 Cl px 71 -0.113064 2 Cl px
Vector 32 Occ=0.000000D+00 E=-3.700527D-02
MO Center= -2.1D-01, -3.3D-11, -5.1D-11, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.466471 1 K s 7 -2.960393 1 K s
15 -1.640023 1 K s 28 -0.736091 1 K px
64 0.553667 2 Cl s 31 0.437454 1 K px
57 -0.367946 2 Cl s 65 -0.336486 2 Cl px
16 -0.209171 1 K px 6 0.180928 1 K s
Vector 33 Occ=0.000000D+00 E=-2.715216D-02
MO Center= 1.2D+00, -1.1D-10, -1.2D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.454511 1 K s 7 -1.311297 1 K s
64 -1.273628 2 Cl s 65 -1.072413 2 Cl px
57 0.884667 2 Cl s 74 0.470448 2 Cl px
31 0.461419 1 K px 16 0.337309 1 K px
46 0.324380 1 K dxx 40 0.135588 1 K dxx
Vector 34 Occ=0.000000D+00 E=-2.690231D-02
MO Center= 9.1D-01, 2.1D-11, -1.3D-11, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.067673 2 Cl py 67 -0.687414 2 Cl pz
29 -0.622108 1 K py 17 -0.583374 1 K py
32 0.531764 1 K py 30 0.399909 1 K pz
75 -0.388103 2 Cl py 18 0.374656 1 K pz
47 -0.356640 1 K dxy 33 -0.341027 1 K pz
Vector 35 Occ=0.000000D+00 E=-2.665631D-02
MO Center= 8.2D-01, 1.3D-10, 2.0D-10, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.042012 2 Cl pz 66 0.670185 2 Cl py
30 -0.653129 1 K pz 18 -0.621968 1 K pz
33 0.602811 1 K pz 29 -0.420712 1 K py
17 -0.400981 1 K py 76 -0.392748 2 Cl pz
32 0.389074 1 K py 48 -0.335859 1 K dxz
Vector 36 Occ=0.000000D+00 E=-1.906555D-02
MO Center= -3.5D+00, 3.7D-11, 4.3D-11, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.090395 1 K px 28 -1.558591 1 K px
16 -1.033154 1 K px 8 -0.717415 1 K s
65 -0.472559 2 Cl px 15 0.448084 1 K s
57 0.261476 2 Cl s 7 0.255839 1 K s
64 -0.164317 2 Cl s 22 0.136369 1 K px
Vector 37 Occ=0.000000D+00 E=-1.798400D-02
MO Center= -1.4D+00, -2.2D-12, 1.8D-12, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.572232 1 K py 33 -1.046548 1 K pz
17 -0.813371 1 K py 29 -0.785892 1 K py
66 -0.742278 2 Cl py 18 0.541374 1 K pz
30 0.523033 1 K pz 67 0.494409 2 Cl pz
75 0.272437 2 Cl py 47 0.249477 1 K dxy
Vector 38 Occ=0.000000D+00 E=-1.712067D-02
MO Center= -1.3D+00, -2.8D-11, -4.2D-11, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.549883 1 K pz 32 1.031986 1 K py
67 -0.795481 2 Cl pz 18 -0.780569 1 K pz
30 -0.758755 1 K pz 66 -0.529357 2 Cl py
17 -0.519779 1 K py 29 -0.505311 1 K py
76 0.300152 2 Cl pz 48 0.260454 1 K dxz
Vector 39 Occ=0.000000D+00 E= 1.185551D-02
MO Center= 1.1D+00, -1.2D-11, -1.8D-11, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.336951 2 Cl s 65 -2.367530 2 Cl px
57 -2.335638 2 Cl s 8 -1.726469 1 K s
28 -1.675812 1 K px 7 -0.737552 1 K s
31 -0.584492 1 K px 46 -0.527136 1 K dxx
15 0.518165 1 K s 56 0.492522 2 Cl s
Vector 40 Occ=0.000000D+00 E= 1.082238D-01
MO Center= -1.7D+00, -4.2D-12, -6.1D-12, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.819525 1 K s 8 -5.376633 1 K s
49 -2.327647 1 K dyy 51 -2.327416 1 K dzz
46 -2.187070 1 K dxx 5 -1.188057 1 K s
6 0.957921 1 K s 43 -0.930334 1 K dyy
45 -0.930299 1 K dzz 15 0.858174 1 K s
Vector 41 Occ=0.000000D+00 E= 2.433227D-01
MO Center= 1.3D-01, -1.4D-13, 2.8D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.871694 2 Cl dxy 47 -0.697339 1 K dxy
41 0.647545 1 K dxy 85 -0.582885 2 Cl dxz
48 0.466290 1 K dxz 35 0.434170 1 K dxy
42 -0.432993 1 K dxz 36 -0.290316 1 K dxz
66 0.227362 2 Cl py 75 -0.212090 2 Cl py
Vector 42 Occ=0.000000D+00 E= 2.452883D-01
MO Center= 5.9D-02, -3.8D-13, -5.7D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.851280 2 Cl dxz 48 -0.721624 1 K dxz
42 0.661697 1 K dxz 84 0.569222 2 Cl dxy
47 -0.482533 1 K dxy 36 0.443573 1 K dxz
41 0.442462 1 K dxy 35 0.296608 1 K dxy
67 0.232465 2 Cl pz 76 -0.212148 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 2.704490D-01
MO Center= 2.2D-01, -1.3D-12, -1.9D-12, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.156919 1 K s 49 -0.632801 1 K dyy
57 0.631143 2 Cl s 40 -0.566307 1 K dxx
8 -0.512015 1 K s 51 -0.508423 1 K dzz
74 0.501091 2 Cl px 86 -0.496536 2 Cl dyy
65 -0.458516 2 Cl px 83 0.422937 2 Cl dxx
Vector 44 Occ=0.000000D+00 E= 2.742444D-01
MO Center= -5.0D-01, 4.2D-13, 6.4D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.514857 1 K dyy 51 -0.514717 1 K dzz
50 0.425773 1 K dyz 43 -0.413647 1 K dyy
45 0.413645 1 K dzz 86 0.398589 2 Cl dyy
88 -0.398494 2 Cl dzz 44 -0.342121 1 K dyz
87 0.329534 2 Cl dyz 37 -0.279308 1 K dyy
Vector 45 Occ=0.000000D+00 E= 2.761899D-01
MO Center= -8.0D-01, 7.9D-13, 1.4D-12, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.060683 1 K dyz 44 -0.845501 1 K dyz
87 0.584806 2 Cl dyz 38 -0.571920 1 K dyz
7 -0.440751 1 K s 51 0.433633 1 K dzz
88 0.265651 2 Cl dzz 40 0.209317 1 K dxx
57 -0.199328 2 Cl s 8 0.187405 1 K s
Vector 46 Occ=0.000000D+00 E= 2.960423D-01
MO Center= 6.5D-01, 2.0D-13, 3.7D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.580759 2 Cl dyy 88 -0.580753 2 Cl dzz
87 0.480095 2 Cl dyz 49 -0.378819 1 K dyy
51 0.378833 1 K dzz 50 -0.313123 1 K dyz
43 0.279686 1 K dyy 45 -0.279685 1 K dzz
44 0.231177 1 K dyz 37 0.193044 1 K dyy
Vector 47 Occ=0.000000D+00 E= 2.997085D-01
MO Center= 9.2D-01, -4.4D-13, -9.1D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.224600 2 Cl dyz 50 -0.646736 1 K dyz
44 0.471141 1 K dyz 38 0.326510 1 K dyz
81 0.308178 2 Cl dyz 88 0.279534 2 Cl dzz
86 -0.226604 2 Cl dyy 49 0.222445 1 K dyy
7 -0.188677 1 K s 43 -0.101009 1 K dyy
Vector 48 Occ=0.000000D+00 E= 3.186539D-01
MO Center= 1.8D+00, -4.0D-11, 2.7D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.916949 2 Cl py 76 -1.278483 2 Cl pz
66 -1.262738 2 Cl py 72 -0.857474 2 Cl py
67 0.842195 2 Cl pz 73 0.571834 2 Cl pz
84 0.241364 2 Cl dxy 32 0.213017 1 K py
59 0.177656 2 Cl py 85 -0.160952 2 Cl dxz
Vector 49 Occ=0.000000D+00 E= 3.206686D-01
MO Center= 1.8D+00, -1.9D-09, -3.0D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.356167 2 Cl px 65 -1.516637 2 Cl px
71 -0.986002 2 Cl px 7 -0.758109 1 K s
28 0.492030 1 K px 25 -0.480424 1 K px
57 0.454736 2 Cl s 31 -0.406829 1 K px
22 0.366604 1 K px 46 0.355830 1 K dxx
Vector 50 Occ=0.000000D+00 E= 3.208632D-01
MO Center= 1.8D+00, 2.0D-09, 3.0D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.911247 2 Cl pz 75 1.274624 2 Cl py
67 -1.252251 2 Cl pz 73 -0.876410 2 Cl pz
66 -0.835107 2 Cl py 72 -0.584530 2 Cl py
85 0.234339 2 Cl dxz 33 0.211980 1 K pz
60 0.183755 2 Cl pz 84 0.156305 2 Cl dxy
Vector 51 Occ=0.000000D+00 E= 3.494703D-01
MO Center= -5.8D-02, -3.3D-13, -8.9D-15, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.034430 1 K dxy 84 0.881915 2 Cl dxy
48 -0.691764 1 K dxz 41 -0.614610 1 K dxy
85 -0.589773 2 Cl dxz 35 -0.434218 1 K dxy
42 0.411014 1 K dxz 36 0.290379 1 K dxz
75 -0.271560 2 Cl py 78 0.235498 2 Cl dxy
Vector 52 Occ=0.000000D+00 E= 3.507420D-01
MO Center= 1.7D-02, -6.5D-12, -9.7D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.015615 1 K dxz 85 0.906028 2 Cl dxz
47 0.679178 1 K dxy 84 0.605892 2 Cl dxy
42 -0.600812 1 K dxz 36 -0.425134 1 K dxz
41 -0.401784 1 K dxy 35 -0.284302 1 K dxy
76 -0.251975 2 Cl pz 79 0.239511 2 Cl dxz
Vector 53 Occ=0.000000D+00 E= 3.626596D-01
MO Center= 1.2D+00, -3.5D-12, -1.7D-12, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.425028 2 Cl s 56 -3.999899 2 Cl s
64 -2.943624 2 Cl s 83 -2.550747 2 Cl dxx
86 -2.261537 2 Cl dyy 88 -2.266040 2 Cl dzz
8 0.850564 1 K s 65 0.743157 2 Cl px
31 0.647158 1 K px 74 -0.465027 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.529247D-01
MO Center= -6.0D-01, 1.3D-12, 1.7D-12, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.150353 1 K s 28 1.841070 1 K px
64 -1.365742 2 Cl s 57 -1.348087 2 Cl s
46 1.029408 1 K dxx 49 -0.818517 1 K dyy
51 -0.819300 1 K dzz 65 0.772209 2 Cl px
74 0.672793 2 Cl px 88 0.668477 2 Cl dzz
Vector 55 Occ=0.000000D+00 E= 5.154489D-01
MO Center= -1.6D+00, 1.9D-13, 2.8D-13, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.516237 1 K pz 24 -1.097717 1 K pz
26 1.013882 1 K py 30 -0.865358 1 K pz
23 -0.734024 1 K py 29 -0.578649 1 K py
33 0.526111 1 K pz 32 0.351801 1 K py
14 0.181129 1 K pz 18 -0.160967 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.160401D-01
MO Center= -1.6D+00, -1.1D-14, -7.1D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.516304 1 K py 23 -1.097583 1 K py
27 -1.013927 1 K pz 29 -0.865256 1 K py
24 0.733935 1 K pz 30 0.578583 1 K pz
32 0.525624 1 K py 33 -0.351477 1 K pz
13 0.181135 1 K py 17 -0.160816 1 K py
Vector 57 Occ=0.000000D+00 E= 5.733483D-01
MO Center= -8.4D-01, 6.1D-13, 7.8D-13, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.658998 1 K px 57 -1.541727 2 Cl s
22 -1.197516 1 K px 74 1.100254 2 Cl px
28 -0.820660 1 K px 65 -0.824752 2 Cl px
56 0.733539 2 Cl s 7 -0.598365 1 K s
88 0.455329 2 Cl dzz 86 0.451900 2 Cl dyy
Vector 58 Occ=0.000000D+00 E= 8.994353D-01
MO Center= -1.6D+00, 2.8D-13, 4.2D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.046962 1 K s 7 -2.655433 1 K s
5 -2.094954 1 K s 40 -1.654354 1 K dxx
43 -1.624612 1 K dyy 45 -1.624702 1 K dzz
46 1.179197 1 K dxx 8 1.010046 1 K s
49 0.954570 1 K dyy 51 0.954251 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.505035D+00
MO Center= 1.6D+00, -5.0D-13, -4.9D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.084432 2 Cl s 83 -4.204997 2 Cl dxx
86 -4.219106 2 Cl dyy 88 -4.219987 2 Cl dzz
64 -1.603588 2 Cl s 55 -1.501238 2 Cl s
80 -0.762347 2 Cl dyy 82 -0.760090 2 Cl dzz
77 -0.721099 2 Cl dxx 56 -0.632476 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.765477D+00
MO Center= -1.6D+00, 4.5D-14, 6.7D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.306255 1 K dyz 38 2.151359 1 K dyz
50 0.707109 1 K dyz 45 -0.043456 1 K dzz
81 -0.043037 2 Cl dyz 43 0.042709 1 K dyy
39 0.040965 1 K dzz 37 -0.039412 1 K dyy
Vector 61 Occ=0.000000D+00 E= 1.765479D+00
MO Center= -1.6D+00, 4.3D-14, 6.7D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.152989 1 K dyy 45 1.153264 1 K dzz
37 1.075390 1 K dyy 39 -1.075965 1 K dzz
49 0.353431 1 K dyy 51 -0.353679 1 K dzz
44 -0.086161 1 K dyz 38 0.080374 1 K dyz
50 0.026418 1 K dyz
Vector 62 Occ=0.000000D+00 E= 1.776040D+00
MO Center= -1.5D+00, 1.2D-13, 1.8D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.922424 1 K dxz 36 1.779063 1 K dxz
41 -1.285685 1 K dxy 35 1.189808 1 K dxy
48 0.628565 1 K dxz 47 0.420374 1 K dxy
79 0.169715 2 Cl dxz 78 0.113502 2 Cl dxy
67 -0.056657 2 Cl pz 73 0.045171 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.776462D+00
MO Center= -1.5D+00, 4.7D-14, 6.5D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.922971 1 K dxy 35 1.779216 1 K dxy
42 1.286051 1 K dxz 36 -1.189910 1 K dxz
47 0.629176 1 K dxy 48 -0.420782 1 K dxz
78 0.167459 2 Cl dxy 79 -0.111994 2 Cl dxz
66 -0.056562 2 Cl py 72 0.045687 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.830455D+00
MO Center= -1.3D+00, 1.2D-13, 1.5D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.592515 2 Cl s 40 1.459069 1 K dxx
34 -1.173179 1 K dxx 64 0.719827 2 Cl s
7 -0.677908 1 K s 37 0.618314 1 K dyy
39 0.617104 1 K dzz 86 0.563513 2 Cl dyy
88 0.564172 2 Cl dzz 43 -0.558887 1 K dyy
Vector 65 Occ=0.000000D+00 E= 2.067618D+00
MO Center= 1.7D+00, -1.8D-12, -2.3D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.758883 2 Cl pz 70 1.636381 2 Cl pz
72 -1.177240 2 Cl py 69 1.095245 2 Cl py
76 1.061490 2 Cl pz 75 0.710466 2 Cl py
60 -0.643446 2 Cl pz 67 -0.511226 2 Cl pz
59 -0.430664 2 Cl py 66 -0.342167 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.068260D+00
MO Center= 1.7D+00, -1.6D-12, -9.4D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.764050 2 Cl py 69 1.635699 2 Cl py
73 1.180693 2 Cl pz 70 -1.094790 2 Cl pz
75 1.065385 2 Cl py 76 -0.713072 2 Cl pz
59 -0.641412 2 Cl py 66 -0.512970 2 Cl py
60 0.429305 2 Cl pz 67 0.343337 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.111774D+00
MO Center= 1.5D+00, 3.0D-12, 2.9D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.123101 2 Cl px 68 -1.913401 2 Cl px
74 -1.383588 2 Cl px 57 1.355721 2 Cl s
65 0.881728 2 Cl px 58 0.741075 2 Cl px
64 -0.524091 2 Cl s 83 -0.501445 2 Cl dxx
7 0.373872 1 K s 40 -0.359113 1 K dxx
Vector 68 Occ=0.000000D+00 E= 2.147147D+00
MO Center= 1.7D+00, 1.8D-12, 2.2D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.882768 2 Cl dyy 82 -0.882768 2 Cl dzz
81 0.729624 2 Cl dyz 86 -0.560982 2 Cl dyy
88 0.560982 2 Cl dzz 87 -0.463662 2 Cl dyz
43 -0.030218 1 K dyy 45 0.030218 1 K dzz
Vector 69 Occ=0.000000D+00 E= 2.149246D+00
MO Center= 1.7D+00, 1.4D-12, 1.3D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.764706 2 Cl dyz 87 -1.121522 2 Cl dyz
82 0.385017 2 Cl dzz 80 -0.344264 2 Cl dyy
86 0.231698 2 Cl dyy 88 -0.231782 2 Cl dzz
44 -0.060129 1 K dyz 38 0.045731 1 K dyz
50 0.040288 1 K dyz 83 0.031756 2 Cl dxx
Vector 70 Occ=0.000000D+00 E= 2.164622D+00
MO Center= 1.7D+00, -1.2D-12, -1.7D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.578480 2 Cl dxz 78 1.055646 2 Cl dxy
85 -1.031455 2 Cl dxz 84 -0.689810 2 Cl dxy
42 0.266603 1 K dxz 48 -0.209061 1 K dxz
36 -0.196445 1 K dxz 41 0.178297 1 K dxy
47 -0.139814 1 K dxy 35 -0.131377 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.171015D+00
MO Center= 1.7D+00, -1.0D-12, -6.7D-13, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.578255 2 Cl dxy 79 -1.055496 2 Cl dxz
84 -1.033557 2 Cl dxy 85 0.691216 2 Cl dxz
41 0.263965 1 K dxy 47 -0.208326 1 K dxy
35 -0.193974 1 K dxy 42 -0.176533 1 K dxz
48 0.139323 1 K dxz 36 0.129725 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.235783D+00
MO Center= 1.7D+00, 4.7D-13, 2.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.088083 2 Cl dxx 83 -0.682576 2 Cl dxx
80 -0.548819 2 Cl dyy 82 -0.527696 2 Cl dzz
86 0.502257 2 Cl dyy 28 0.494420 1 K px
88 0.488339 2 Cl dzz 64 -0.479738 2 Cl s
46 0.464652 1 K dxx 74 0.455848 2 Cl px
Vector 73 Occ=0.000000D+00 E= 3.547264D+00
MO Center= -1.6D+00, -8.1D-14, -1.2D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100453 1 K pz 21 -1.823511 1 K pz
23 1.404671 1 K py 20 -1.219467 1 K py
27 -0.993597 1 K pz 26 -0.664464 1 K py
14 0.526244 1 K pz 13 0.351924 1 K py
30 0.301131 1 K pz 29 0.201380 1 K py
Vector 74 Occ=0.000000D+00 E= 3.547540D+00
MO Center= -1.6D+00, 1.0D-14, 5.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100533 1 K py 20 -1.823503 1 K py
24 -1.404724 1 K pz 21 1.219462 1 K pz
26 -0.993691 1 K py 27 0.664528 1 K pz
13 0.526227 1 K py 14 -0.351912 1 K pz
29 0.301138 1 K py 30 -0.201385 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.581629D+00
MO Center= -1.6D+00, 5.9D-14, 8.9D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.563936 1 K px 19 -2.199339 1 K px
25 -1.246239 1 K px 12 0.631223 1 K px
57 0.481495 2 Cl s 28 0.435609 1 K px
7 0.318103 1 K s 74 -0.243771 2 Cl px
65 0.240962 2 Cl px 56 -0.238503 2 Cl s
Vector 76 Occ=0.000000D+00 E= 4.253299D+00
MO Center= 1.6D+00, 6.1D-14, 6.5D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.376335 2 Cl s 56 7.349915 2 Cl s
6 -5.804346 1 K s 5 3.690231 1 K s
86 -3.660107 2 Cl dyy 88 -3.660393 2 Cl dzz
83 -3.638554 2 Cl dxx 55 -3.584070 2 Cl s
77 -3.123430 2 Cl dxx 80 -3.108857 2 Cl dyy
Vector 77 Occ=0.000000D+00 E= 4.357100D+00
MO Center= -1.5D+00, 6.6D-14, 1.1D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.906196 1 K s 5 -23.021932 1 K s
40 -9.570042 1 K dxx 43 -9.531906 1 K dyy
45 -9.531870 1 K dzz 4 1.774576 1 K s
57 1.391386 2 Cl s 56 1.239151 2 Cl s
34 0.862563 1 K dxx 37 0.843037 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.406799D+01
MO Center= 1.7D+00, -1.5D-14, -1.4D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.071687 2 Cl s 57 3.661683 2 Cl s
54 -3.138925 2 Cl s 77 -2.532977 2 Cl dxx
80 -2.531875 2 Cl dyy 82 -2.532312 2 Cl dzz
83 -1.679688 2 Cl dxx 86 -1.682874 2 Cl dyy
88 -1.682795 2 Cl dzz 55 1.433300 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646196D+01
MO Center= -1.6D+00, 4.5D-16, 7.4D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.333314 1 K s 5 -18.650275 1 K s
4 5.951205 1 K s 40 -5.569551 1 K dxx
43 -5.563820 1 K dyy 45 -5.563819 1 K dzz
3 -3.127895 1 K s 34 1.790784 1 K dxx
37 1.788485 1 K dyy 39 1.788484 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.005594D+01
MO Center= -1.7D+00, 5.0D-15, 7.2D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.423145 1 K s 5 -48.805567 1 K s
40 -46.706650 1 K dxx 43 -46.772571 1 K dyy
45 -46.772576 1 K dzz 34 -26.270469 1 K dxx
37 -26.243905 1 K dyy 39 -26.243902 1 K dzz
3 -5.392132 1 K s 7 4.995262 1 K s
Vector 81 Occ=0.000000D+00 E= 2.557220D+01
MO Center= 1.7D+00, -4.5D-14, -6.7D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.857992 2 Cl pz 60 2.829565 2 Cl pz
70 -2.005660 2 Cl pz 62 1.911361 2 Cl py
59 1.892350 2 Cl py 69 -1.341341 2 Cl py
73 1.038326 2 Cl pz 72 0.694409 2 Cl py
76 -0.499777 2 Cl pz 75 -0.334239 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.558547D+01
MO Center= 1.7D+00, -8.7D-15, 7.3D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.857929 2 Cl py 59 2.829357 2 Cl py
69 -2.005123 2 Cl py 63 -1.911319 2 Cl pz
60 -1.892211 2 Cl pz 70 1.340982 2 Cl pz
72 1.038074 2 Cl py 73 -0.694240 2 Cl pz
75 -0.499615 2 Cl py 76 0.334132 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569830D+01
MO Center= 1.7D+00, -3.6D-14, -2.9D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448389 2 Cl px 58 3.417476 2 Cl px
68 -2.439978 2 Cl px 6 -1.660036 1 K s
71 1.301023 2 Cl px 74 -0.701577 2 Cl px
57 0.477374 2 Cl s 43 0.411680 1 K dyy
45 0.411680 1 K dzz 40 0.374884 1 K dxx
Vector 84 Occ=0.000000D+00 E= 9.366996D+01
MO Center= -1.6D+00, 1.9D-17, 1.9D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929569 1 K pz 14 -0.640634 1 K pz
10 0.621699 1 K py 21 0.526893 1 K pz
13 -0.428458 1 K py 24 -0.384899 1 K pz
20 0.352387 1 K py 23 -0.257421 1 K py
27 0.159677 1 K pz 26 0.106793 1 K py
Vector 85 Occ=0.000000D+00 E= 9.366997D+01
MO Center= -1.6D+00, 6.7D-17, -3.4D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929569 1 K py 13 -0.640635 1 K py
11 -0.621699 1 K pz 20 0.526894 1 K py
14 0.428458 1 K pz 23 -0.384900 1 K py
21 -0.352388 1 K pz 24 0.257422 1 K pz
26 0.159678 1 K py 27 -0.106793 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.368929D+01
MO Center= -1.6D+00, 9.2D-17, 1.3D-16, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118383 1 K px 12 -0.771328 1 K px
19 0.637029 1 K px 22 -0.470081 1 K px
25 0.199821 1 K px 57 -0.084224 2 Cl s
28 -0.075045 1 K px 7 -0.053659 1 K s
6 -0.045752 1 K s 65 -0.038250 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208342D+02
MO Center= 1.7D+00, 3.6D-16, 3.2D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978253 2 Cl s 54 -1.762315 2 Cl s
52 -1.555113 2 Cl s 56 1.136927 2 Cl s
57 0.821597 2 Cl s 55 0.799450 2 Cl s
77 -0.600405 2 Cl dxx 80 -0.600114 2 Cl dyy
82 -0.600119 2 Cl dzz 83 -0.373366 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937614D+02
MO Center= -1.6D+00, 2.0D-17, 1.6D-17, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.242258 1 K s 40 -4.669280 1 K dxx
43 -4.679227 1 K dyy 45 -4.679227 1 K dzz
34 -3.819709 1 K dxx 37 -3.815846 1 K dyy
39 -3.815845 1 K dzz 4 -1.918239 1 K s
2 -1.846867 1 K s 5 -1.730897 1 K s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 19 20
overlap 1.000 0.735 1.000 1.000 0.736 0.996 1.000 1.000 1.000 0.998
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 30 29
overlap 1.000 0.999 0.997 1.000 0.989 1.000 0.988 0.999 0.984 0.985
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 33 34 36 38 37 39 40
overlap 1.000 0.999 0.978 0.999 1.000 1.000 0.980 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 47 44 41 43 46 45 50 48 49
overlap 0.976 0.724 0.740 0.999 0.987 0.740 0.738 0.996 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 55 56 57 58 59 60
overlap 0.977 0.999 0.999 0.996 1.000 1.000 0.999 1.000 0.999 0.849
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 69 68 70
overlap 0.849 1.000 1.000 1.000 1.000 1.000 0.984 0.972 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 0.989 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88
beta 81 82 83 84 85 86 87 88
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
center of mass
--------------
x = -0.02673023 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 724.055884263232 0.000000000000
0.000000000000 0.000000000000 724.055884263232
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -17.000000 36.000000
1 1 0 0 -2.608013 -2.365745 0.891709 -1.133976
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -5.583095 -184.678116 -173.446445 352.541466
2 1 1 0 0.000000 -0.000000 0.000000 -0.000000
2 1 0 1 0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -15.788820 -8.477495 -7.311325 0.000000
2 0 1 1 0.775232 -0.005424 0.780655 0.000000
2 0 0 2 -15.148085 -8.481976 -6.666109 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.991416 0.000000 0.000000 0.000000 0.000000 0.000000
2 Cl 3.276643 0.000000 0.000000 -0.000000 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 1.01 |
----------------------------------------
| WALL | 0.01 | 1.16 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -1059.93691695 -4.4D-09 0.00000 0.00000 0.00030 0.00051 82.8
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 3.31691 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -1059.93691695 -4.4D-09 0.00000 0.00000 0.00030 0.00051 82.8
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 3.31691 -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 K 19.0000 -1.58298938 0.00000000 0.00000000
2 Cl 17.0000 1.73392494 0.00000000 0.00000000
Atomic Mass
-----------
K 38.963710
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 51.5311023196
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.1339760456 0.0000000000 0.0000000000
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 3.31691 0.60007
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 K | 6.26806 | 3.31691
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 68.2s wall: 81.3s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
Time after variat. SCF: 84.4
Time prior to 1st pass: 84.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253836
Stack Space remaining (MW): 62.26 62258348
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1059.9369169456 -1.11D+03 1.91D-09 2.88D-14 85.2
1.91D-09 2.77D-14
d= 0,ls=0.0,diis 2 -1059.9369169456 9.09D-13 7.03D-10 1.70D-14 85.9
7.44D-10 1.70D-14
Total DFT energy = -1059.936916945634
One electron energy = -1555.261560354209
Coulomb energy = 505.310168548870
Exchange-Corr. energy = -61.516627459873
Nuclear repulsion energy = 51.531102319578
Numeric. integr. density = 34.999999963344
Total iterative time = 1.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300055D+02
MO Center= -1.6D+00, 1.6D-18, -8.8D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121120 1 K s 5 0.054344 1 K s
3 0.035871 1 K s 40 0.030323 1 K dxx
43 0.030344 1 K dyy 45 0.030344 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017700D+02
MO Center= 1.7D+00, 1.9D-17, 6.0D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653940 2 Cl s 52 0.411620 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342299D+01
MO Center= -1.6D+00, -7.9D-16, -2.0D-15, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560616 1 K s 3 0.528597 1 K s
2 -0.336805 1 K s 6 -0.223471 1 K s
5 0.172477 1 K s 1 -0.119986 1 K s
40 0.054736 1 K dxx 43 0.054813 1 K dyy
45 0.054813 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076858D+01
MO Center= -1.6D+00, -6.2D-16, -9.5D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761520 1 K pz 13 0.509290 1 K py
11 0.081882 1 K pz 21 0.064942 1 K pz
10 0.054761 1 K py 20 0.043432 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076855D+01
MO Center= -1.6D+00, -7.6D-16, 2.0D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761521 1 K py 14 -0.509290 1 K pz
10 0.081882 1 K py 20 0.064940 1 K py
11 -0.054761 1 K pz 21 -0.043431 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076841D+01
MO Center= -1.6D+00, 1.7D-15, 1.9D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916132 1 K px 9 0.098507 1 K px
19 0.078128 1 K px
Vector 7 Occ=1.000000D+00 E=-9.680101D+00
MO Center= 1.7D+00, -4.4D-15, 1.4D-14, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.612125 2 Cl s 54 0.501409 2 Cl s
53 -0.327394 2 Cl s 52 -0.121807 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.455545D+00
MO Center= 1.7D+00, 3.0D-14, 4.8D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025330 2 Cl pz 59 0.685713 2 Cl py
63 0.277248 2 Cl pz 62 0.185416 2 Cl py
70 0.044083 2 Cl pz 69 0.029481 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.432685D+00
MO Center= 1.7D+00, -7.2D-14, -1.4D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234112 2 Cl px 61 0.333563 2 Cl px
68 0.051755 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.431786D+00
MO Center= 1.7D+00, -2.2D-14, 1.5D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025887 2 Cl py 60 -0.686085 2 Cl pz
62 0.277274 2 Cl py 63 -0.185433 2 Cl pz
69 0.042947 2 Cl py 70 -0.028722 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.595319D+00
MO Center= -1.6D+00, -1.8D-13, -2.7D-13, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890303 1 K s 5 0.510773 1 K s
4 -0.430519 1 K s 3 -0.276600 1 K s
2 0.123016 1 K s 40 -0.066314 1 K dxx
43 -0.065711 1 K dyy 45 -0.065662 1 K dzz
1 0.041532 1 K s 34 -0.026954 1 K dxx
Vector 12 Occ=1.000000D+00 E=-1.014249D+00
MO Center= 1.7D+00, 1.1D-12, 1.1D-12, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.746410 2 Cl s 55 -0.416725 2 Cl s
57 0.329703 2 Cl s 54 -0.227870 2 Cl s
53 0.111623 2 Cl s 88 0.073072 2 Cl dzz
86 0.057809 2 Cl dyy 83 0.051925 2 Cl dxx
22 0.044656 1 K px 52 0.038930 2 Cl s
Vector 13 Occ=1.000000D+00 E=-9.619228D-01
MO Center= -1.6D+00, -7.6D-14, -1.2D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.452207 1 K pz 23 0.302425 1 K py
27 0.291881 1 K pz 14 -0.264858 1 K pz
21 0.218060 1 K pz 26 0.195203 1 K py
13 -0.177130 1 K py 20 0.145833 1 K py
11 -0.026364 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.616617D-01
MO Center= -1.6D+00, -1.1D-13, -1.7D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452355 1 K py 24 -0.302524 1 K pz
26 0.291720 1 K py 13 -0.264896 1 K py
20 0.218093 1 K py 27 -0.195095 1 K pz
14 0.177156 1 K pz 21 -0.145855 1 K pz
10 -0.026368 1 K py
Vector 15 Occ=1.000000D+00 E=-9.604913D-01
MO Center= -1.6D+00, -7.5D-14, -1.2D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.542346 1 K px 25 0.348602 1 K px
12 -0.317411 1 K px 19 0.261380 1 K px
56 -0.081687 2 Cl s 55 0.042969 2 Cl s
9 -0.031596 1 K px 57 -0.026185 2 Cl s
28 0.025464 1 K px
Vector 16 Occ=1.000000D+00 E=-5.724039D-01
MO Center= 1.7D+00, -1.8D-12, -2.6D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.505006 2 Cl pz 72 0.337734 2 Cl py
60 -0.305095 2 Cl pz 76 0.270551 2 Cl pz
70 0.230847 2 Cl pz 59 -0.204039 2 Cl py
75 0.180936 2 Cl py 69 0.154384 2 Cl py
63 -0.075429 2 Cl pz 62 -0.050445 2 Cl py
Vector 17 Occ=1.000000D+00 E=-5.261250D-01
MO Center= 1.7D+00, 2.2D-12, 2.1D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.574967 2 Cl px 74 0.362853 2 Cl px
58 -0.354498 2 Cl px 68 0.269244 2 Cl px
57 -0.087916 2 Cl s 61 -0.087189 2 Cl px
65 -0.081451 2 Cl px 56 0.070544 2 Cl s
7 -0.047147 1 K s 28 -0.045917 1 K px
Vector 18 Occ=1.000000D+00 E=-5.172080D-01
MO Center= 1.7D+00, -8.1D-13, 3.8D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.486341 2 Cl py 73 -0.325251 2 Cl pz
59 -0.298436 2 Cl py 75 0.294547 2 Cl py
69 0.227330 2 Cl py 60 0.199585 2 Cl pz
76 -0.196986 2 Cl pz 70 -0.152032 2 Cl pz
62 -0.073377 2 Cl py 63 0.049073 2 Cl pz
Vector 19 Occ=0.000000D+00 E=-2.094083D-01
MO Center= -1.7D+00, -1.3D-11, -2.0D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.633183 1 K s 6 -0.455517 1 K s
51 0.162778 1 K dzz 49 0.160203 1 K dyy
4 0.123577 1 K s 46 0.121455 1 K dxx
8 0.114264 1 K s 57 -0.107066 2 Cl s
5 -0.101568 1 K s 56 -0.085868 2 Cl s
Vector 20 Occ=0.000000D+00 E=-1.343329D-01
MO Center= -1.4D+00, -3.7D-11, -5.5D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.650144 1 K pz 29 0.436894 1 K py
33 0.210883 1 K pz 24 -0.154800 1 K pz
32 0.141743 1 K py 23 -0.104024 1 K py
73 -0.072219 2 Cl pz 48 0.063184 1 K dxz
14 0.061442 1 K pz 67 0.057659 2 Cl pz
Vector 21 Occ=0.000000D+00 E=-1.326472D-01
MO Center= -1.5D+00, -7.1D-12, -8.7D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.652668 1 K py 30 -0.438620 1 K pz
32 0.222355 1 K py 23 -0.155484 1 K py
33 -0.149403 1 K pz 24 0.104493 1 K pz
72 -0.067884 2 Cl py 13 0.061613 1 K py
20 -0.052669 1 K py 73 0.045637 2 Cl pz
Vector 22 Occ=0.000000D+00 E=-1.315950D-01
MO Center= -1.4D+00, 3.9D-11, 5.6D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.645904 1 K px 31 0.386651 1 K px
57 -0.272336 2 Cl s 46 -0.223841 1 K dxx
8 0.170186 1 K s 64 0.153716 2 Cl s
22 -0.152550 1 K px 56 -0.152618 2 Cl s
55 0.078521 2 Cl s 12 0.063868 1 K px
Vector 23 Occ=0.000000D+00 E=-1.043729D-01
MO Center= -1.5D+00, -2.1D-12, -3.1D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.970295 1 K dxz 47 0.649215 1 K dxy
36 0.355152 1 K dxz 42 0.346245 1 K dxz
67 0.296666 2 Cl pz 35 0.237630 1 K dxy
41 0.231672 1 K dxy 66 0.198553 2 Cl py
33 -0.127875 1 K pz 76 -0.117576 2 Cl pz
Vector 24 Occ=0.000000D+00 E=-1.022917D-01
MO Center= -1.4D+00, 1.1D-12, 2.1D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.979500 1 K dxy 48 -0.655411 1 K dxz
35 0.360856 1 K dxy 41 0.352716 1 K dxy
66 0.287030 2 Cl py 36 -0.241457 1 K dxz
42 -0.236009 1 K dxz 67 -0.191995 2 Cl pz
75 -0.132238 2 Cl py 32 -0.107776 1 K py
Vector 25 Occ=0.000000D+00 E=-9.739841D-02
MO Center= -1.5D+00, 6.0D-13, 1.1D-12, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.148350 1 K dyz 38 0.423283 1 K dyz
44 0.415275 1 K dyz 51 0.273367 1 K dzz
64 -0.230480 2 Cl s 57 0.198133 2 Cl s
49 -0.181998 1 K dyy 7 0.166345 1 K s
46 -0.129613 1 K dxx 39 0.106844 1 K dzz
Vector 26 Occ=0.000000D+00 E=-9.737194D-02
MO Center= -1.6D+00, 3.4D-12, 4.9D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.588189 1 K dyy 51 -0.589591 1 K dzz
50 0.468103 1 K dyz 37 0.216727 1 K dyy
39 -0.217427 1 K dzz 43 0.212684 1 K dyy
45 -0.213241 1 K dzz 38 0.172551 1 K dyz
44 0.169279 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.669626D-02
MO Center= -4.1D-01, 1.1D-11, 1.6D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.019472 2 Cl s 57 -0.868522 2 Cl s
7 -0.708473 1 K s 46 0.579372 1 K dxx
28 -0.328551 1 K px 50 0.261225 1 K dyz
49 -0.258108 1 K dyy 40 0.236654 1 K dxx
34 0.212285 1 K dxx 15 0.162968 1 K s
Vector 28 Occ=0.000000D+00 E=-7.790265D-02
MO Center= -1.9D+00, -2.4D-11, -3.5D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.503918 1 K s 8 -1.263372 1 K s
15 -0.572118 1 K s 46 0.278539 1 K dxx
28 0.260490 1 K px 6 -0.240790 1 K s
74 0.114268 2 Cl px 40 0.103714 1 K dxx
57 -0.100659 2 Cl s 71 0.096164 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.816666D-02
MO Center= -1.2D+00, 3.3D-11, 4.9D-11, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -0.646866 1 K pz 18 0.607973 1 K pz
29 -0.430435 1 K py 17 0.404535 1 K py
33 0.373313 1 K pz 32 0.248287 1 K py
67 0.199434 2 Cl pz 66 0.133012 2 Cl py
24 0.085382 1 K pz 48 -0.066124 1 K dxz
Vector 30 Occ=0.000000D+00 E=-5.739967D-02
MO Center= -1.3D+00, 3.3D-12, -4.8D-13, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.629820 1 K py 17 0.624904 1 K py
30 0.419067 1 K pz 18 -0.415816 1 K pz
32 0.363714 1 K py 33 -0.242131 1 K pz
66 0.158269 2 Cl py 67 -0.104998 2 Cl pz
23 0.084357 1 K py 24 -0.056129 1 K pz
Vector 31 Occ=0.000000D+00 E=-5.533078D-02
MO Center= -1.4D+00, 3.2D-12, 7.6D-12, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.824233 1 K px 28 -0.644591 1 K px
7 0.369909 1 K s 8 -0.351393 1 K s
65 0.229208 2 Cl px 31 0.227972 1 K px
57 0.217605 2 Cl s 74 -0.182636 2 Cl px
46 -0.179544 1 K dxx 71 -0.110735 2 Cl px
Vector 32 Occ=0.000000D+00 E=-3.753163D-02
MO Center= -8.1D-02, -5.9D-11, -8.3D-11, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.350422 1 K s 7 -2.892838 1 K s
15 -1.630161 1 K s 28 -0.760847 1 K px
64 0.660690 2 Cl s 57 -0.426909 2 Cl s
31 0.406279 1 K px 65 -0.341771 2 Cl px
16 -0.220101 1 K px 6 0.179363 1 K s
Vector 33 Occ=0.000000D+00 E=-3.094337D-02
MO Center= 1.0D+00, 4.8D-11, 7.2D-11, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.106345 2 Cl pz 66 0.743228 2 Cl py
18 -0.471790 1 K pz 30 -0.473098 1 K pz
48 -0.403423 1 K dxz 76 -0.359440 2 Cl pz
17 -0.316939 1 K py 29 -0.317850 1 K py
33 0.276136 1 K pz 47 -0.270968 1 K dxy
Vector 34 Occ=0.000000D+00 E=-2.814470D-02
MO Center= 1.1D+00, -1.4D-11, -1.4D-11, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.620112 1 K s 7 -1.447797 1 K s
64 -1.278150 2 Cl s 65 -1.053039 2 Cl px
57 0.854739 2 Cl s 31 0.516208 1 K px
74 0.451776 2 Cl px 46 0.340043 1 K dxx
16 0.311878 1 K px 15 -0.156699 1 K s
Vector 35 Occ=0.000000D+00 E=-2.680441D-02
MO Center= 9.3D-01, 2.4D-12, -9.9D-13, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.054746 2 Cl py 67 -0.708338 2 Cl pz
29 -0.607211 1 K py 17 -0.566079 1 K py
32 0.509773 1 K py 30 0.407867 1 K pz
18 0.380298 1 K pz 75 -0.374496 2 Cl py
47 -0.356865 1 K dxy 33 -0.342499 1 K pz
Vector 36 Occ=0.000000D+00 E=-1.969866D-02
MO Center= -3.5D+00, 1.2D-10, 1.8D-10, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.068816 1 K px 28 -1.565846 1 K px
16 -1.039984 1 K px 8 -0.771904 1 K s
65 -0.489412 2 Cl px 15 0.458523 1 K s
7 0.274579 1 K s 57 0.200430 2 Cl s
22 0.136206 1 K px 64 -0.096528 2 Cl s
Vector 37 Occ=0.000000D+00 E=-1.896590D-02
MO Center= -1.7D+00, -1.2D-10, -1.8D-10, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.631255 1 K pz 32 1.084995 1 K py
18 -0.889067 1 K pz 30 -0.864423 1 K pz
17 -0.591541 1 K py 29 -0.575313 1 K py
67 -0.559244 2 Cl pz 66 -0.370661 2 Cl py
48 0.205285 1 K dxz 76 0.186446 2 Cl pz
Vector 38 Occ=0.000000D+00 E=-1.799476D-02
MO Center= -1.4D+00, 5.6D-12, -3.4D-12, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.577810 1 K py 33 -1.048626 1 K pz
17 -0.819703 1 K py 29 -0.792015 1 K py
66 -0.727180 2 Cl py 18 0.544597 1 K pz
30 0.526045 1 K pz 67 0.484522 2 Cl pz
75 0.261897 2 Cl py 47 0.247082 1 K dxy
Vector 39 Occ=0.000000D+00 E= 9.422736D-03
MO Center= 1.2D+00, 4.2D-12, 7.7D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.260507 2 Cl s 65 -2.339509 2 Cl px
57 -2.243346 2 Cl s 8 -1.797043 1 K s
28 -1.620537 1 K px 7 -0.619301 1 K s
31 -0.618987 1 K px 15 0.546372 1 K s
46 -0.531892 1 K dxx 88 0.461860 2 Cl dzz
Vector 40 Occ=0.000000D+00 E= 1.080768D-01
MO Center= -1.7D+00, -2.6D-12, -3.7D-12, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.817130 1 K s 8 -5.357209 1 K s
49 -2.324889 1 K dyy 51 -2.324537 1 K dzz
46 -2.179319 1 K dxx 5 -1.186035 1 K s
6 0.953777 1 K s 43 -0.929809 1 K dyy
45 -0.930310 1 K dzz 15 0.854356 1 K s
Vector 41 Occ=0.000000D+00 E= 2.162153D-01
MO Center= 6.9D-01, -3.8D-12, -5.7D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.027114 2 Cl dxz 84 0.686908 2 Cl dxy
42 0.523185 1 K dxz 48 -0.475273 1 K dxz
36 0.349535 1 K dxz 41 0.349896 1 K dxy
47 -0.317853 1 K dxy 79 0.259543 2 Cl dxz
35 0.233763 1 K dxy 76 -0.174613 2 Cl pz
Vector 42 Occ=0.000000D+00 E= 2.299769D-01
MO Center= 1.4D+00, 4.7D-12, 7.4D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.213324 2 Cl dyz 7 -0.556045 1 K s
88 0.416364 2 Cl dzz 65 0.382507 2 Cl px
8 0.357517 1 K s 81 0.313510 2 Cl dyz
83 -0.310540 2 Cl dxx 51 0.304986 1 K dzz
28 0.275546 1 K px 40 0.265998 1 K dxx
Vector 43 Occ=0.000000D+00 E= 2.374539D-01
MO Center= 1.6D+00, 5.4D-12, 8.1D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.682612 2 Cl dyy 88 -0.682611 2 Cl dzz
87 0.564181 2 Cl dyz 80 0.175198 2 Cl dyy
82 -0.175198 2 Cl dzz 81 0.144802 2 Cl dyz
49 0.124731 1 K dyy 51 -0.124732 1 K dzz
43 -0.118538 1 K dyy 45 0.118539 1 K dzz
Vector 44 Occ=0.000000D+00 E= 2.398319D-01
MO Center= 2.3D-01, -5.4D-12, -7.4D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.901475 2 Cl dxy 47 -0.661801 1 K dxy
41 0.627047 1 K dxy 85 -0.602895 2 Cl dxz
48 0.442597 1 K dxz 35 0.420156 1 K dxy
42 -0.419353 1 K dxz 36 -0.280989 1 K dxz
78 0.221374 2 Cl dxy 66 0.216205 2 Cl py
Vector 45 Occ=0.000000D+00 E= 2.667736D-01
MO Center= 3.8D-01, -3.2D-13, -6.6D-13, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.054628 1 K s 57 0.671271 2 Cl s
49 -0.593224 1 K dyy 87 0.570677 2 Cl dyz
86 -0.529749 2 Cl dyy 40 -0.519463 1 K dxx
74 0.480758 2 Cl px 8 -0.475419 1 K s
65 -0.455500 2 Cl px 51 -0.450355 1 K dzz
Vector 46 Occ=0.000000D+00 E= 2.837285D-01
MO Center= -1.4D+00, 9.7D-13, 1.5D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.626877 1 K dyy 51 -0.626626 1 K dzz
50 0.519382 1 K dyz 43 -0.484882 1 K dyy
45 0.484876 1 K dzz 44 -0.401813 1 K dyz
37 -0.330417 1 K dyy 39 0.330352 1 K dzz
38 -0.273785 1 K dyz 86 -0.160939 2 Cl dyy
Vector 47 Occ=0.000000D+00 E= 2.843796D-01
MO Center= -1.3D+00, 3.6D-12, 5.2D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.216537 1 K dyz 44 -0.938744 1 K dyz
38 -0.640060 1 K dyz 87 -0.396905 2 Cl dyz
51 0.365557 1 K dzz 57 -0.238652 2 Cl s
7 -0.236848 1 K s 45 -0.198565 1 K dzz
43 0.190472 1 K dyy 86 0.182393 2 Cl dyy
Vector 48 Occ=0.000000D+00 E= 2.934332D-01
MO Center= 1.7D+00, 2.5D-11, 3.7D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.930806 2 Cl pz 67 -1.308309 2 Cl pz
75 1.292127 2 Cl py 66 -0.875489 2 Cl py
73 -0.827544 2 Cl pz 72 -0.553833 2 Cl py
33 0.225847 1 K pz 85 0.210864 2 Cl dxz
60 0.174483 2 Cl pz 32 0.151145 1 K py
Vector 49 Occ=0.000000D+00 E= 3.147764D-01
MO Center= 1.8D+00, -3.9D-11, 2.0D-11, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.917745 2 Cl py 76 -1.283430 2 Cl pz
66 -1.270961 2 Cl py 67 0.850624 2 Cl pz
72 -0.848844 2 Cl py 73 0.568054 2 Cl pz
84 0.240012 2 Cl dxy 32 0.214807 1 K py
59 0.176252 2 Cl py 85 -0.160600 2 Cl dxz
Vector 50 Occ=0.000000D+00 E= 3.171421D-01
MO Center= 1.7D+00, -1.7D-12, -8.5D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.339206 2 Cl px 65 -1.508312 2 Cl px
71 -0.973416 2 Cl px 7 -0.806401 1 K s
57 0.581413 2 Cl s 28 0.485549 1 K px
25 -0.471980 1 K px 31 -0.402437 1 K px
22 0.361110 1 K px 46 0.347658 1 K dxx
Vector 51 Occ=0.000000D+00 E= 3.321957D-01
MO Center= -6.3D-01, 1.0D-11, 1.5D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.151298 1 K dxz 47 0.769966 1 K dxy
42 -0.723816 1 K dxz 85 0.694939 2 Cl dxz
36 -0.503993 1 K dxz 41 -0.484074 1 K dxy
84 0.464765 2 Cl dxy 35 -0.337061 1 K dxy
76 -0.273784 2 Cl pz 79 0.194032 2 Cl dxz
Vector 52 Occ=0.000000D+00 E= 3.463103D-01
MO Center= -1.6D-01, 8.8D-13, 3.4D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.057935 1 K dxy 84 0.850632 2 Cl dxy
48 -0.707529 1 K dxz 41 -0.634987 1 K dxy
85 -0.568885 2 Cl dxz 35 -0.447313 1 K dxy
42 0.424669 1 K dxz 36 0.299155 1 K dxz
75 -0.279113 2 Cl py 78 0.228568 2 Cl dxy
Vector 53 Occ=0.000000D+00 E= 3.547388D-01
MO Center= 1.2D+00, -3.1D-12, -2.8D-12, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.369302 2 Cl s 56 -3.998507 2 Cl s
64 -2.979848 2 Cl s 83 -2.517129 2 Cl dxx
88 -2.250352 2 Cl dzz 86 -2.229158 2 Cl dyy
8 0.856226 1 K s 65 0.781167 2 Cl px
31 0.654926 1 K px 74 -0.501215 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.468713D-01
MO Center= -6.8D-01, 2.5D-12, 3.5D-12, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.165091 1 K s 28 1.819565 1 K px
57 -1.367143 2 Cl s 64 -1.362137 2 Cl s
46 1.057370 1 K dxx 49 -0.839630 1 K dyy
51 -0.836948 1 K dzz 74 0.740832 2 Cl px
65 0.725517 2 Cl px 86 0.667640 2 Cl dyy
Vector 55 Occ=0.000000D+00 E= 5.153099D-01
MO Center= -1.6D+00, 1.7D-13, 2.5D-13, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.517051 1 K pz 24 -1.098512 1 K pz
26 1.014305 1 K py 30 -0.864296 1 K pz
23 -0.734469 1 K py 29 -0.577875 1 K py
33 0.525609 1 K pz 32 0.351431 1 K py
14 0.181300 1 K pz 18 -0.160846 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.160400D-01
MO Center= -1.6D+00, -3.7D-15, -6.5D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.516493 1 K py 23 -1.097746 1 K py
27 -1.013932 1 K pz 29 -0.865202 1 K py
24 0.733956 1 K pz 30 0.578472 1 K pz
32 0.525694 1 K py 33 -0.351473 1 K pz
13 0.181166 1 K py 17 -0.160833 1 K py
Vector 57 Occ=0.000000D+00 E= 5.704722D-01
MO Center= -9.0D-01, 1.8D-12, 2.6D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.681964 1 K px 57 -1.391414 2 Cl s
22 -1.212898 1 K px 74 1.074121 2 Cl px
28 -0.873111 1 K px 65 -0.838724 2 Cl px
56 0.678280 2 Cl s 7 -0.647034 1 K s
64 0.442916 2 Cl s 71 -0.421271 2 Cl px
Vector 58 Occ=0.000000D+00 E= 8.993416D-01
MO Center= -1.6D+00, 2.9D-13, 4.4D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.047964 1 K s 7 -2.658198 1 K s
5 -2.095170 1 K s 40 -1.654315 1 K dxx
43 -1.625061 1 K dyy 45 -1.625163 1 K dzz
46 1.177154 1 K dxx 8 1.010374 1 K s
49 0.955488 1 K dyy 51 0.955349 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.488846D+00
MO Center= 1.6D+00, 3.1D-13, 7.1D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.155341 2 Cl s 86 -4.232640 2 Cl dyy
88 -4.245153 2 Cl dzz 83 -4.208248 2 Cl dxx
64 -1.615534 2 Cl s 55 -1.494558 2 Cl s
80 -0.757558 2 Cl dyy 77 -0.733239 2 Cl dxx
82 -0.733145 2 Cl dzz 56 -0.686876 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.765471D+00
MO Center= -1.6D+00, 4.3D-14, 6.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.004042 1 K dyz 38 1.869464 1 K dyz
50 0.614421 1 K dyz 43 -0.572985 1 K dyy
45 0.571256 1 K dzz 37 0.534961 1 K dyy
39 -0.532440 1 K dzz 49 0.176120 1 K dyy
51 -0.174691 1 K dzz 81 -0.041394 2 Cl dyz
Vector 61 Occ=0.000000D+00 E= 1.765472D+00
MO Center= -1.6D+00, 4.2D-14, 6.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.144226 1 K dyz 38 1.067386 1 K dyz
43 1.000911 1 K dyy 45 -1.003136 1 K dzz
37 -0.933108 1 K dyy 39 0.936359 1 K dzz
50 0.350811 1 K dyz 51 0.308131 1 K dzz
49 -0.306291 1 K dyy
Vector 62 Occ=0.000000D+00 E= 1.775473D+00
MO Center= -1.5D+00, 1.3D-13, 1.9D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.918906 1 K dxz 36 1.776545 1 K dxz
41 -1.283358 1 K dxy 35 1.188147 1 K dxy
48 0.625952 1 K dxz 47 0.418634 1 K dxy
79 0.186937 2 Cl dxz 78 0.125022 2 Cl dxy
73 0.055348 2 Cl pz 67 -0.052800 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.776442D+00
MO Center= -1.5D+00, 4.8D-14, 6.5D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.922609 1 K dxy 35 1.778929 1 K dxy
42 1.285834 1 K dxz 36 -1.189741 1 K dxz
47 0.628977 1 K dxy 48 -0.420658 1 K dxz
78 0.169308 2 Cl dxy 79 -0.113233 2 Cl dxz
66 -0.056060 2 Cl py 72 0.047228 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.828982D+00
MO Center= -1.3D+00, 1.3D-12, 2.0D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.455220 1 K dxx 57 -1.456845 2 Cl s
34 -1.170900 1 K dxx 64 0.694388 2 Cl s
7 -0.674658 1 K s 37 0.618858 1 K dyy
39 0.615804 1 K dzz 43 -0.558657 1 K dyy
45 -0.555271 1 K dzz 46 -0.539597 1 K dxx
Vector 65 Occ=0.000000D+00 E= 2.015273D+00
MO Center= 1.7D+00, -4.8D-12, -6.9D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.771052 2 Cl pz 70 1.635359 2 Cl pz
72 -1.184472 2 Cl py 69 1.093723 2 Cl py
76 1.080639 2 Cl pz 75 0.722722 2 Cl py
60 -0.640960 2 Cl pz 67 -0.521762 2 Cl pz
59 -0.428672 2 Cl py 66 -0.348948 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.059075D+00
MO Center= 1.7D+00, -2.2D-12, -1.5D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.765969 2 Cl py 69 1.636126 2 Cl py
73 1.181076 2 Cl pz 70 -1.094235 2 Cl pz
75 1.068954 2 Cl py 76 -0.714918 2 Cl pz
59 -0.641525 2 Cl py 66 -0.514940 2 Cl py
60 0.429050 2 Cl pz 67 0.344395 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.102819D+00
MO Center= 1.5D+00, 6.8D-12, 7.6D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.069257 2 Cl px 68 -1.863917 2 Cl px
57 1.418513 2 Cl s 74 -1.345577 2 Cl px
65 0.877059 2 Cl px 58 0.721829 2 Cl px
64 -0.548953 2 Cl s 83 -0.550064 2 Cl dxx
86 -0.392292 2 Cl dyy 7 0.380571 1 K s
Vector 68 Occ=0.000000D+00 E= 2.111245D+00
MO Center= 1.8D+00, -4.3D-12, -6.4D-12, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.703909 2 Cl dyz 87 -1.091377 2 Cl dyz
71 0.479152 2 Cl px 82 0.465829 2 Cl dzz
68 -0.426254 2 Cl px 74 -0.340754 2 Cl px
80 -0.238309 2 Cl dyy 86 0.226537 2 Cl dyy
88 -0.224473 2 Cl dzz 83 0.177706 2 Cl dxx
Vector 69 Occ=0.000000D+00 E= 2.113504D+00
MO Center= 1.7D+00, 3.0D-12, 4.1D-12, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.881779 2 Cl dyy 82 -0.881780 2 Cl dzz
81 0.728789 2 Cl dyz 86 -0.564683 2 Cl dyy
88 0.564683 2 Cl dzz 87 -0.466710 2 Cl dyz
43 -0.032799 1 K dyy 45 0.032799 1 K dzz
44 -0.027108 1 K dyz 37 0.025313 1 K dyy
Vector 70 Occ=0.000000D+00 E= 2.131620D+00
MO Center= 1.7D+00, 2.6D-12, 3.9D-12, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.574992 2 Cl dxz 78 1.053312 2 Cl dxy
85 -1.037666 2 Cl dxz 84 -0.693962 2 Cl dxy
42 0.288298 1 K dxz 48 -0.217870 1 K dxz
36 -0.215594 1 K dxz 41 0.192806 1 K dxy
47 -0.145705 1 K dxy 35 -0.144183 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.167015D+00
MO Center= 1.7D+00, -1.9D-12, -1.9D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.577867 2 Cl dxy 79 -1.055234 2 Cl dxz
84 -1.034256 2 Cl dxy 85 0.691682 2 Cl dxz
41 0.266277 1 K dxy 47 -0.209258 1 K dxy
35 -0.196016 1 K dxy 42 -0.178079 1 K dxz
48 0.139946 1 K dxz 36 0.131090 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.225447D+00
MO Center= 1.7D+00, -7.4D-14, -6.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.058392 2 Cl dxx 83 -0.715989 2 Cl dxx
80 -0.606465 2 Cl dyy 28 0.491028 1 K px
64 -0.490844 2 Cl s 86 0.486892 2 Cl dyy
82 -0.477527 2 Cl dzz 46 0.461280 1 K dxx
74 0.448454 2 Cl px 71 -0.423479 2 Cl px
Vector 73 Occ=0.000000D+00 E= 3.547276D+00
MO Center= -1.6D+00, -8.5D-14, -1.3D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100410 1 K pz 21 -1.823471 1 K pz
23 1.404742 1 K py 20 -1.219527 1 K py
27 -0.993577 1 K pz 26 -0.664498 1 K py
14 0.526231 1 K pz 13 0.351941 1 K py
30 0.301104 1 K pz 29 0.201377 1 K py
Vector 74 Occ=0.000000D+00 E= 3.547549D+00
MO Center= -1.6D+00, 6.2D-15, 6.9D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100486 1 K py 20 -1.823464 1 K py
24 -1.404792 1 K pz 21 1.219522 1 K pz
26 -0.993669 1 K py 27 0.664560 1 K pz
13 0.526216 1 K py 14 -0.351930 1 K pz
29 0.301133 1 K py 30 -0.201396 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.581548D+00
MO Center= -1.6D+00, 6.1D-14, 9.2D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.563820 1 K px 19 -2.199351 1 K px
25 -1.246068 1 K px 12 0.631241 1 K px
57 0.464615 2 Cl s 28 0.435845 1 K px
7 0.318092 1 K s 56 -0.248794 2 Cl s
74 -0.242917 2 Cl px 65 0.240522 2 Cl px
Vector 76 Occ=0.000000D+00 E= 4.232370D+00
MO Center= 1.7D+00, 7.5D-14, 8.5D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.440533 2 Cl s 56 7.380360 2 Cl s
6 -4.783707 1 K s 86 -3.685801 2 Cl dyy
88 -3.688567 2 Cl dzz 83 -3.662783 2 Cl dxx
55 -3.601242 2 Cl s 77 -3.140869 2 Cl dxx
80 -3.125113 2 Cl dyy 82 -3.122159 2 Cl dzz
Vector 77 Occ=0.000000D+00 E= 4.356621D+00
MO Center= -1.5D+00, 7.2D-14, 1.1D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.056210 1 K s 5 -23.117288 1 K s
40 -9.608714 1 K dxx 43 -9.572379 1 K dyy
45 -9.572355 1 K dzz 4 1.781978 1 K s
57 1.157159 2 Cl s 56 1.030073 2 Cl s
34 0.864789 1 K dxx 37 0.846307 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.405077D+01
MO Center= 1.7D+00, -1.5D-14, -1.4D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.069339 2 Cl s 57 3.662707 2 Cl s
54 -3.139367 2 Cl s 77 -2.532720 2 Cl dxx
80 -2.530824 2 Cl dyy 82 -2.530301 2 Cl dzz
83 -1.679623 2 Cl dxx 86 -1.683102 2 Cl dyy
88 -1.683323 2 Cl dzz 55 1.433976 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646197D+01
MO Center= -1.6D+00, 4.8D-16, 7.0D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.332783 1 K s 5 -18.650143 1 K s
4 5.951208 1 K s 40 -5.569420 1 K dxx
43 -5.563689 1 K dyy 45 -5.563689 1 K dzz
3 -3.127880 1 K s 34 1.790859 1 K dxx
37 1.788560 1 K dyy 39 1.788560 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.005610D+01
MO Center= -1.7D+00, 5.5D-15, 7.8D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.423218 1 K s 5 -48.805649 1 K s
40 -46.706678 1 K dxx 43 -46.772590 1 K dyy
45 -46.772594 1 K dzz 34 -26.270454 1 K dxx
37 -26.243893 1 K dyy 39 -26.243891 1 K dzz
3 -5.392140 1 K s 7 4.995317 1 K s
Vector 81 Occ=0.000000D+00 E= 2.554022D+01
MO Center= 1.7D+00, -6.9D-14, -1.0D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.857851 2 Cl pz 60 2.829047 2 Cl pz
70 -2.004848 2 Cl pz 62 1.911268 2 Cl py
59 1.892004 2 Cl py 69 -1.340798 2 Cl py
73 1.038542 2 Cl pz 72 0.694554 2 Cl py
76 -0.500176 2 Cl pz 75 -0.334506 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.557961D+01
MO Center= 1.7D+00, -9.1D-15, 7.5D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.857895 2 Cl py 59 2.829235 2 Cl py
69 -2.004894 2 Cl py 63 -1.911297 2 Cl pz
60 -1.892130 2 Cl pz 70 1.340829 2 Cl pz
72 1.038100 2 Cl py 73 -0.694259 2 Cl pz
75 -0.499693 2 Cl py 76 0.334184 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569242D+01
MO Center= 1.7D+00, -1.6D-14, 6.6D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448348 2 Cl px 58 3.417330 2 Cl px
68 -2.439704 2 Cl px 6 -1.664950 1 K s
71 1.301060 2 Cl px 74 -0.701673 2 Cl px
57 0.477333 2 Cl s 43 0.412893 1 K dyy
45 0.412893 1 K dzz 40 0.376092 1 K dxx
Vector 84 Occ=0.000000D+00 E= 9.366996D+01
MO Center= -1.6D+00, 2.8D-17, 3.1D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929568 1 K pz 14 -0.640634 1 K pz
10 0.621700 1 K py 21 0.526892 1 K pz
13 -0.428459 1 K py 24 -0.384899 1 K pz
20 0.352388 1 K py 23 -0.257422 1 K py
27 0.159677 1 K pz 26 0.106793 1 K py
Vector 85 Occ=0.000000D+00 E= 9.366998D+01
MO Center= -1.6D+00, 1.0D-16, -5.9D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929568 1 K py 13 -0.640634 1 K py
11 -0.621700 1 K pz 20 0.526893 1 K py
14 0.428459 1 K pz 23 -0.384900 1 K py
21 -0.352389 1 K pz 24 0.257423 1 K pz
26 0.159678 1 K py 27 -0.106794 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.368930D+01
MO Center= -1.6D+00, 1.2D-16, 1.8D-16, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118383 1 K px 12 -0.771328 1 K px
19 0.637029 1 K px 22 -0.470080 1 K px
25 0.199821 1 K px 57 -0.084220 2 Cl s
28 -0.075045 1 K px 7 -0.053659 1 K s
6 -0.045728 1 K s 65 -0.038249 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208278D+02
MO Center= 1.7D+00, 3.4D-16, 2.8D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978244 2 Cl s 54 -1.762303 2 Cl s
52 -1.555118 2 Cl s 56 1.136883 2 Cl s
57 0.821601 2 Cl s 55 0.799439 2 Cl s
77 -0.600388 2 Cl dxx 80 -0.600091 2 Cl dyy
82 -0.600088 2 Cl dzz 83 -0.373363 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937614D+02
MO Center= -1.6D+00, 1.9D-17, 1.5D-17, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.242271 1 K s 40 -4.669283 1 K dxx
43 -4.679231 1 K dyy 45 -4.679231 1 K dzz
34 -3.819711 1 K dxx 37 -3.815847 1 K dyy
39 -3.815847 1 K dzz 4 -1.918239 1 K s
2 -1.846867 1 K s 5 -1.730900 1 K s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.300055D+02
MO Center= -1.6D+00, 1.6D-18, -8.8D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121120 1 K s 5 0.054344 1 K s
3 0.035871 1 K s 40 0.030323 1 K dxx
43 0.030344 1 K dyy 45 0.030344 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.017631D+02
MO Center= 1.7D+00, 1.7D-17, 4.9D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653937 2 Cl s 52 0.411650 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.342299D+01
MO Center= -1.6D+00, -1.8D-15, -1.6D-15, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560615 1 K s 3 0.528597 1 K s
2 -0.336805 1 K s 6 -0.223478 1 K s
5 0.172480 1 K s 1 -0.119986 1 K s
40 0.054738 1 K dxx 43 0.054815 1 K dyy
45 0.054814 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.076858D+01
MO Center= -1.6D+00, 1.1D-15, 1.7D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.761517 1 K pz 13 0.509293 1 K py
11 0.081882 1 K pz 21 0.064942 1 K pz
10 0.054761 1 K py 20 0.043432 1 K py
Vector 5 Occ=1.000000D+00 E=-1.076856D+01
MO Center= -1.6D+00, 1.7D-16, -3.9D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.761518 1 K py 14 -0.509294 1 K pz
10 0.081882 1 K py 20 0.064940 1 K py
11 -0.054761 1 K pz 21 -0.043431 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.076842D+01
MO Center= -1.6D+00, 7.7D-17, -5.0D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916132 1 K px 9 0.098507 1 K px
19 0.078127 1 K px
Vector 7 Occ=1.000000D+00 E=-9.673426D+00
MO Center= 1.7D+00, -1.6D-14, -2.7D-15, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.613125 2 Cl s 54 0.500654 2 Cl s
53 -0.327306 2 Cl s 52 -0.121784 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.433205D+00
MO Center= 1.7D+00, 6.0D-14, 9.3D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.025367 2 Cl pz 59 0.685738 2 Cl py
63 0.277317 2 Cl pz 62 0.185462 2 Cl py
70 0.044436 2 Cl pz 69 0.029718 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.428671D+00
MO Center= 1.7D+00, -9.2D-14, -1.7D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234231 2 Cl px 61 0.333658 2 Cl px
68 0.051736 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.427802D+00
MO Center= 1.7D+00, -2.3D-14, 1.4D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.025988 2 Cl py 60 -0.686153 2 Cl pz
62 0.277354 2 Cl py 63 -0.185487 2 Cl pz
69 0.042928 2 Cl py 70 -0.028709 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.595337D+00
MO Center= -1.6D+00, -1.8D-13, -2.7D-13, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.890429 1 K s 5 0.510736 1 K s
4 -0.430521 1 K s 3 -0.276604 1 K s
2 0.123016 1 K s 40 -0.066349 1 K dxx
43 -0.065744 1 K dyy 45 -0.065698 1 K dzz
1 0.041532 1 K s 34 -0.026966 1 K dxx
Vector 12 Occ=1.000000D+00 E=-9.658514D-01
MO Center= -1.1D-01, 5.0D-13, 4.9D-13, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.474992 2 Cl s 22 0.398912 1 K px
55 -0.271681 2 Cl s 25 0.259752 1 K px
57 0.240513 2 Cl s 12 -0.234518 1 K px
19 0.193233 1 K px 54 -0.152831 2 Cl s
53 0.074364 2 Cl s 83 0.046025 2 Cl dxx
Vector 13 Occ=1.000000D+00 E=-9.619237D-01
MO Center= -1.6D+00, 3.3D-14, 4.7D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.452198 1 K pz 23 0.302420 1 K py
27 0.291883 1 K pz 14 -0.264858 1 K pz
21 0.218063 1 K pz 26 0.195205 1 K py
13 -0.177131 1 K py 20 0.145835 1 K py
11 -0.026364 1 K pz
Vector 14 Occ=1.000000D+00 E=-9.616769D-01
MO Center= -1.6D+00, -1.1D-13, -1.7D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452359 1 K py 24 -0.302528 1 K pz
26 0.291711 1 K py 13 -0.264897 1 K py
20 0.218095 1 K py 27 -0.195090 1 K pz
14 0.177157 1 K pz 21 -0.145857 1 K pz
10 -0.026368 1 K py
Vector 15 Occ=1.000000D+00 E=-9.550321D-01
MO Center= 2.4D-01, 2.2D-13, 3.6D-14, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.543319 2 Cl s 22 -0.370132 1 K px
55 -0.306763 2 Cl s 57 0.259973 2 Cl s
25 -0.234738 1 K px 12 0.215638 1 K px
19 -0.177476 1 K px 54 -0.172156 2 Cl s
53 0.083746 2 Cl s 83 0.047964 2 Cl dxx
Vector 16 Occ=1.000000D+00 E=-5.100877D-01
MO Center= 1.7D+00, 2.0D-12, 1.9D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.565252 2 Cl px 74 0.373100 2 Cl px
58 -0.350886 2 Cl px 68 0.267112 2 Cl px
57 -0.087223 2 Cl s 61 -0.085940 2 Cl px
65 -0.082142 2 Cl px 56 0.071912 2 Cl s
28 -0.050576 1 K px 7 -0.045546 1 K s
Vector 17 Occ=1.000000D+00 E=-5.009728D-01
MO Center= 1.7D+00, -9.6D-13, 1.8D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.478534 2 Cl py 73 -0.320030 2 Cl pz
75 0.304383 2 Cl py 59 -0.295720 2 Cl py
69 0.225842 2 Cl py 76 -0.203564 2 Cl pz
60 0.197770 2 Cl pz 70 -0.151037 2 Cl pz
62 -0.072412 2 Cl py 63 0.048427 2 Cl pz
Vector 18 Occ=0.000000D+00 E=-4.100420D-01
MO Center= 1.7D+00, -3.6D-12, -5.3D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.459698 2 Cl pz 76 0.330938 2 Cl pz
72 0.307434 2 Cl py 60 -0.284831 2 Cl pz
75 0.221321 2 Cl py 70 0.212955 2 Cl pz
59 -0.190487 2 Cl py 69 0.142418 2 Cl py
63 -0.069223 2 Cl pz 62 -0.046294 2 Cl py
Vector 19 Occ=0.000000D+00 E=-2.090038D-01
MO Center= -1.7D+00, -8.1D-12, -1.2D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.640212 1 K s 6 -0.453922 1 K s
51 0.163438 1 K dzz 49 0.160299 1 K dyy
4 0.123623 1 K s 46 0.119757 1 K dxx
57 -0.117586 2 Cl s 8 0.112435 1 K s
5 -0.102817 1 K s 71 0.086660 2 Cl px
Vector 20 Occ=0.000000D+00 E=-1.329374D-01
MO Center= -1.5D+00, -2.2D-11, -3.4D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.665293 1 K pz 29 0.442336 1 K py
33 0.212953 1 K pz 24 -0.156717 1 K pz
32 0.141517 1 K py 23 -0.104190 1 K py
73 -0.074277 2 Cl pz 14 0.062202 1 K pz
76 -0.056645 2 Cl pz 21 -0.053219 1 K pz
Vector 21 Occ=0.000000D+00 E=-1.326164D-01
MO Center= -1.5D+00, -7.5D-12, -1.0D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654647 1 K py 30 -0.435157 1 K pz
32 0.224134 1 K py 23 -0.155940 1 K py
33 -0.149057 1 K pz 24 0.103664 1 K pz
72 -0.068674 2 Cl py 13 0.061797 1 K py
20 -0.052830 1 K py 75 -0.046836 2 Cl py
Vector 22 Occ=0.000000D+00 E=-1.306091D-01
MO Center= -1.5D+00, 2.5D-11, 3.5D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.665704 1 K px 31 0.392058 1 K px
57 -0.270084 2 Cl s 46 -0.238115 1 K dxx
8 0.180155 1 K s 22 -0.152260 1 K px
56 -0.133013 2 Cl s 64 0.101556 2 Cl s
55 0.072388 2 Cl s 40 -0.070817 1 K dxx
Vector 23 Occ=0.000000D+00 E=-1.024645D-01
MO Center= -1.4D+00, 4.6D-12, 6.8D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.987143 1 K dxz 47 0.661496 1 K dxy
36 0.362350 1 K dxz 42 0.353503 1 K dxz
67 0.275197 2 Cl pz 35 0.242817 1 K dxy
41 0.236890 1 K dxy 66 0.184466 2 Cl py
76 -0.143212 2 Cl pz 33 -0.109521 1 K pz
Vector 24 Occ=0.000000D+00 E=-1.022062D-01
MO Center= -1.4D+00, 1.2D-12, 2.1D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.980738 1 K dxy 48 -0.657243 1 K dxz
35 0.361216 1 K dxy 41 0.352936 1 K dxy
66 0.285825 2 Cl py 36 -0.242067 1 K dxz
42 -0.236517 1 K dxz 67 -0.191490 2 Cl pz
75 -0.136434 2 Cl py 32 -0.107340 1 K py
Vector 25 Occ=0.000000D+00 E=-9.742168D-02
MO Center= -1.6D+00, 2.3D-12, 3.6D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.180656 1 K dyz 38 0.435106 1 K dyz
44 0.426779 1 K dyz 51 0.239709 1 K dzz
49 -0.210460 1 K dyy 39 0.090296 1 K dzz
45 0.086870 1 K dzz 64 -0.083084 2 Cl s
37 -0.075605 1 K dyy 43 -0.075857 1 K dyy
Vector 26 Occ=0.000000D+00 E=-9.740697D-02
MO Center= -1.6D+00, 3.8D-12, 5.6D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.591779 1 K dyy 51 -0.592585 1 K dzz
50 0.451827 1 K dyz 37 0.218047 1 K dyy
39 -0.218453 1 K dzz 43 0.213925 1 K dyy
45 -0.214231 1 K dzz 38 0.166521 1 K dyz
44 0.163337 1 K dyz
Vector 27 Occ=0.000000D+00 E=-9.528528D-02
MO Center= -2.3D-01, 5.6D-12, 6.5D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.023485 2 Cl s 57 -0.925835 2 Cl s
7 -0.743161 1 K s 46 0.586006 1 K dxx
28 -0.319842 1 K px 40 0.239271 1 K dxx
49 -0.224990 1 K dyy 34 0.215176 1 K dxx
51 -0.186934 1 K dzz 15 0.181546 1 K s
Vector 28 Occ=0.000000D+00 E=-7.715090D-02
MO Center= -2.1D+00, -1.0D-11, -1.4D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.458897 1 K s 8 -1.229870 1 K s
15 -0.584818 1 K s 46 0.285208 1 K dxx
6 -0.237778 1 K s 28 0.229300 1 K px
57 -0.126673 2 Cl s 74 0.116931 2 Cl px
40 0.107341 1 K dxx 71 0.096033 2 Cl px
Vector 29 Occ=0.000000D+00 E=-5.748375D-02
MO Center= -1.3D+00, -1.5D-12, 3.5D-12, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.549746 1 K py 17 0.541908 1 K py
30 0.521579 1 K pz 18 -0.517948 1 K pz
32 0.317853 1 K py 33 -0.300361 1 K pz
66 0.138852 2 Cl py 67 -0.135581 2 Cl pz
23 0.073623 1 K py 24 -0.069797 1 K pz
Vector 30 Occ=0.000000D+00 E=-5.747126D-02
MO Center= -1.3D+00, 1.6D-11, 1.7D-11, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.546898 1 K pz 30 -0.540029 1 K pz
17 0.520066 1 K py 29 -0.517360 1 K py
33 0.307537 1 K pz 32 0.295854 1 K py
67 0.151890 2 Cl pz 66 0.141602 2 Cl py
24 0.072095 1 K pz 23 0.069125 1 K py
Vector 31 Occ=0.000000D+00 E=-5.499323D-02
MO Center= -1.3D+00, -7.9D-12, -1.1D-11, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.835506 1 K px 28 -0.633105 1 K px
7 0.363840 1 K s 8 -0.342437 1 K s
57 0.244739 2 Cl s 65 0.232629 2 Cl px
31 0.203142 1 K px 46 -0.194650 1 K dxx
74 -0.191416 2 Cl px 71 -0.113064 2 Cl px
Vector 32 Occ=0.000000D+00 E=-3.700527D-02
MO Center= -2.1D-01, -3.4D-11, -5.3D-11, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.466471 1 K s 7 -2.960393 1 K s
15 -1.640023 1 K s 28 -0.736090 1 K px
64 0.553667 2 Cl s 31 0.437453 1 K px
57 -0.367947 2 Cl s 65 -0.336485 2 Cl px
16 -0.209171 1 K px 6 0.180928 1 K s
Vector 33 Occ=0.000000D+00 E=-2.715216D-02
MO Center= 1.2D+00, -1.1D-10, -1.2D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.454512 1 K s 7 -1.311298 1 K s
64 -1.273627 2 Cl s 65 -1.072412 2 Cl px
57 0.884667 2 Cl s 74 0.470448 2 Cl px
31 0.461417 1 K px 16 0.337310 1 K px
46 0.324380 1 K dxx 40 0.135588 1 K dxx
Vector 34 Occ=0.000000D+00 E=-2.690235D-02
MO Center= 9.1D-01, 2.0D-11, -1.2D-11, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.067636 2 Cl py 67 -0.687475 2 Cl pz
29 -0.622082 1 K py 17 -0.583349 1 K py
32 0.531738 1 K py 30 0.399945 1 K pz
75 -0.388089 2 Cl py 18 0.374690 1 K pz
47 -0.356629 1 K dxy 33 -0.341057 1 K pz
Vector 35 Occ=0.000000D+00 E=-2.665632D-02
MO Center= 8.2D-01, 1.3D-10, 2.1D-10, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.041974 2 Cl pz 66 0.670246 2 Cl py
30 -0.653105 1 K pz 18 -0.621946 1 K pz
33 0.602790 1 K pz 29 -0.420748 1 K py
17 -0.401015 1 K py 76 -0.392734 2 Cl pz
32 0.389105 1 K py 48 -0.335846 1 K dxz
Vector 36 Occ=0.000000D+00 E=-1.906555D-02
MO Center= -3.5D+00, 3.9D-11, 4.6D-11, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.090395 1 K px 28 -1.558591 1 K px
16 -1.033154 1 K px 8 -0.717413 1 K s
65 -0.472559 2 Cl px 15 0.448084 1 K s
57 0.261477 2 Cl s 7 0.255838 1 K s
64 -0.164319 2 Cl s 22 0.136369 1 K px
Vector 37 Occ=0.000000D+00 E=-1.798401D-02
MO Center= -1.4D+00, -2.7D-12, 2.2D-12, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.572229 1 K py 33 -1.046556 1 K pz
17 -0.813369 1 K py 29 -0.785891 1 K py
66 -0.742274 2 Cl py 18 0.541379 1 K pz
30 0.523038 1 K pz 67 0.494410 2 Cl pz
75 0.272436 2 Cl py 47 0.249475 1 K dxy
Vector 38 Occ=0.000000D+00 E=-1.712067D-02
MO Center= -1.3D+00, -3.0D-11, -4.6D-11, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.549879 1 K pz 32 1.031992 1 K py
67 -0.795478 2 Cl pz 18 -0.780568 1 K pz
30 -0.758754 1 K pz 66 -0.529360 2 Cl py
17 -0.519782 1 K py 29 -0.505314 1 K py
76 0.300151 2 Cl pz 48 0.260453 1 K dxz
Vector 39 Occ=0.000000D+00 E= 1.185552D-02
MO Center= 1.1D+00, -1.3D-11, -1.9D-11, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.336951 2 Cl s 65 -2.367530 2 Cl px
57 -2.335638 2 Cl s 8 -1.726469 1 K s
28 -1.675812 1 K px 7 -0.737552 1 K s
31 -0.584492 1 K px 46 -0.527136 1 K dxx
15 0.518165 1 K s 56 0.492522 2 Cl s
Vector 40 Occ=0.000000D+00 E= 1.082238D-01
MO Center= -1.7D+00, -4.4D-12, -6.4D-12, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.819525 1 K s 8 -5.376633 1 K s
49 -2.327647 1 K dyy 51 -2.327416 1 K dzz
46 -2.187070 1 K dxx 5 -1.188057 1 K s
6 0.957922 1 K s 43 -0.930334 1 K dyy
45 -0.930299 1 K dzz 15 0.858174 1 K s
Vector 41 Occ=0.000000D+00 E= 2.433227D-01
MO Center= 1.3D-01, -1.4D-13, 2.9D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.871694 2 Cl dxy 47 -0.697339 1 K dxy
41 0.647545 1 K dxy 85 -0.582885 2 Cl dxz
48 0.466290 1 K dxz 35 0.434170 1 K dxy
42 -0.432993 1 K dxz 36 -0.290316 1 K dxz
66 0.227362 2 Cl py 75 -0.212090 2 Cl py
Vector 42 Occ=0.000000D+00 E= 2.452883D-01
MO Center= 5.9D-02, -3.7D-13, -5.5D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.851280 2 Cl dxz 48 -0.721623 1 K dxz
42 0.661697 1 K dxz 84 0.569222 2 Cl dxy
47 -0.482533 1 K dxy 36 0.443573 1 K dxz
41 0.442462 1 K dxy 35 0.296608 1 K dxy
67 0.232465 2 Cl pz 76 -0.212148 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 2.704490D-01
MO Center= 2.2D-01, -1.3D-12, -1.9D-12, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.156918 1 K s 49 -0.632801 1 K dyy
57 0.631143 2 Cl s 40 -0.566307 1 K dxx
8 -0.512015 1 K s 51 -0.508423 1 K dzz
74 0.501091 2 Cl px 86 -0.496536 2 Cl dyy
65 -0.458516 2 Cl px 83 0.422937 2 Cl dxx
Vector 44 Occ=0.000000D+00 E= 2.742444D-01
MO Center= -5.0D-01, 4.4D-13, 6.7D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.514856 1 K dyy 51 -0.514717 1 K dzz
50 0.425773 1 K dyz 43 -0.413647 1 K dyy
45 0.413645 1 K dzz 86 0.398589 2 Cl dyy
88 -0.398494 2 Cl dzz 44 -0.342120 1 K dyz
87 0.329535 2 Cl dyz 37 -0.279308 1 K dyy
Vector 45 Occ=0.000000D+00 E= 2.761899D-01
MO Center= -8.0D-01, 8.3D-13, 1.4D-12, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.060682 1 K dyz 44 -0.845501 1 K dyz
87 0.584806 2 Cl dyz 38 -0.571920 1 K dyz
7 -0.440751 1 K s 51 0.433633 1 K dzz
88 0.265651 2 Cl dzz 40 0.209317 1 K dxx
57 -0.199328 2 Cl s 8 0.187405 1 K s
Vector 46 Occ=0.000000D+00 E= 2.960423D-01
MO Center= 6.5D-01, 1.9D-13, 3.5D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.580759 2 Cl dyy 88 -0.580753 2 Cl dzz
87 0.480095 2 Cl dyz 49 -0.378819 1 K dyy
51 0.378833 1 K dzz 50 -0.313123 1 K dyz
43 0.279686 1 K dyy 45 -0.279685 1 K dzz
44 0.231177 1 K dyz 37 0.193044 1 K dyy
Vector 47 Occ=0.000000D+00 E= 2.997085D-01
MO Center= 9.2D-01, -4.9D-13, -9.9D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.224600 2 Cl dyz 50 -0.646736 1 K dyz
44 0.471141 1 K dyz 38 0.326510 1 K dyz
81 0.308178 2 Cl dyz 88 0.279534 2 Cl dzz
86 -0.226604 2 Cl dyy 49 0.222445 1 K dyy
7 -0.188677 1 K s 43 -0.101009 1 K dyy
Vector 48 Occ=0.000000D+00 E= 3.186538D-01
MO Center= 1.8D+00, -4.0D-11, 2.7D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.916944 2 Cl py 76 -1.278491 2 Cl pz
66 -1.262735 2 Cl py 72 -0.857472 2 Cl py
67 0.842200 2 Cl pz 73 0.571837 2 Cl pz
84 0.241364 2 Cl dxy 32 0.213017 1 K py
59 0.177656 2 Cl py 85 -0.160953 2 Cl dxz
Vector 49 Occ=0.000000D+00 E= 3.206686D-01
MO Center= 1.8D+00, -2.0D-09, -3.1D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.356167 2 Cl px 65 -1.516637 2 Cl px
71 -0.986002 2 Cl px 7 -0.758109 1 K s
28 0.492031 1 K px 25 -0.480424 1 K px
57 0.454738 2 Cl s 31 -0.406829 1 K px
22 0.366604 1 K px 46 0.355830 1 K dxx
Vector 50 Occ=0.000000D+00 E= 3.208632D-01
MO Center= 1.8D+00, 2.0D-09, 3.0D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.911242 2 Cl pz 75 1.274632 2 Cl py
67 -1.252247 2 Cl pz 73 -0.876407 2 Cl pz
66 -0.835112 2 Cl py 72 -0.584534 2 Cl py
85 0.234339 2 Cl dxz 33 0.211979 1 K pz
60 0.183754 2 Cl pz 84 0.156306 2 Cl dxy
Vector 51 Occ=0.000000D+00 E= 3.494703D-01
MO Center= -5.8D-02, -3.3D-13, -2.7D-14, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.034430 1 K dxy 84 0.881915 2 Cl dxy
48 -0.691764 1 K dxz 41 -0.614610 1 K dxy
85 -0.589773 2 Cl dxz 35 -0.434218 1 K dxy
42 0.411014 1 K dxz 36 0.290379 1 K dxz
75 -0.271560 2 Cl py 78 0.235498 2 Cl dxy
Vector 52 Occ=0.000000D+00 E= 3.507420D-01
MO Center= 1.7D-02, -6.8D-12, -1.0D-11, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.015615 1 K dxz 85 0.906028 2 Cl dxz
47 0.679178 1 K dxy 84 0.605892 2 Cl dxy
42 -0.600812 1 K dxz 36 -0.425134 1 K dxz
41 -0.401784 1 K dxy 35 -0.284302 1 K dxy
76 -0.251975 2 Cl pz 79 0.239511 2 Cl dxz
Vector 53 Occ=0.000000D+00 E= 3.626596D-01
MO Center= 1.2D+00, -3.4D-12, -1.5D-12, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 10.425028 2 Cl s 56 -3.999899 2 Cl s
64 -2.943624 2 Cl s 83 -2.550747 2 Cl dxx
86 -2.261537 2 Cl dyy 88 -2.266040 2 Cl dzz
8 0.850564 1 K s 65 0.743158 2 Cl px
31 0.647158 1 K px 74 -0.465027 2 Cl px
Vector 54 Occ=0.000000D+00 E= 4.529247D-01
MO Center= -6.0D-01, 1.3D-12, 1.7D-12, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.150354 1 K s 28 1.841071 1 K px
64 -1.365742 2 Cl s 57 -1.348087 2 Cl s
46 1.029408 1 K dxx 49 -0.818517 1 K dyy
51 -0.819300 1 K dzz 65 0.772209 2 Cl px
74 0.672793 2 Cl px 88 0.668477 2 Cl dzz
Vector 55 Occ=0.000000D+00 E= 5.154489D-01
MO Center= -1.6D+00, 2.0D-13, 2.9D-13, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.516237 1 K pz 24 -1.097716 1 K pz
26 1.013882 1 K py 30 -0.865357 1 K pz
23 -0.734025 1 K py 29 -0.578649 1 K py
33 0.526111 1 K pz 32 0.351801 1 K py
14 0.181129 1 K pz 18 -0.160967 1 K pz
Vector 56 Occ=0.000000D+00 E= 5.160401D-01
MO Center= -1.6D+00, -1.3D-14, -7.3D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.516304 1 K py 23 -1.097583 1 K py
27 -1.013927 1 K pz 29 -0.865256 1 K py
24 0.733936 1 K pz 30 0.578583 1 K pz
32 0.525624 1 K py 33 -0.351477 1 K pz
13 0.181135 1 K py 17 -0.160816 1 K py
Vector 57 Occ=0.000000D+00 E= 5.733483D-01
MO Center= -8.4D-01, 6.3D-13, 8.0D-13, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.658998 1 K px 57 -1.541727 2 Cl s
22 -1.197516 1 K px 74 1.100254 2 Cl px
28 -0.820660 1 K px 65 -0.824751 2 Cl px
56 0.733539 2 Cl s 7 -0.598365 1 K s
88 0.455329 2 Cl dzz 86 0.451900 2 Cl dyy
Vector 58 Occ=0.000000D+00 E= 8.994353D-01
MO Center= -1.6D+00, 3.0D-13, 4.5D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.046962 1 K s 7 -2.655433 1 K s
5 -2.094954 1 K s 40 -1.654354 1 K dxx
43 -1.624612 1 K dyy 45 -1.624702 1 K dzz
46 1.179197 1 K dxx 8 1.010046 1 K s
49 0.954570 1 K dyy 51 0.954251 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.505035D+00
MO Center= 1.6D+00, -5.0D-13, -4.9D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.084432 2 Cl s 83 -4.204997 2 Cl dxx
86 -4.219106 2 Cl dyy 88 -4.219987 2 Cl dzz
64 -1.603588 2 Cl s 55 -1.501238 2 Cl s
80 -0.762347 2 Cl dyy 82 -0.760090 2 Cl dzz
77 -0.721099 2 Cl dxx 56 -0.632476 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.765477D+00
MO Center= -1.6D+00, 4.7D-14, 7.1D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.306256 1 K dyz 38 2.151359 1 K dyz
50 0.707109 1 K dyz 45 -0.043455 1 K dzz
81 -0.043037 2 Cl dyz 43 0.042708 1 K dyy
39 0.040964 1 K dzz 37 -0.039411 1 K dyy
Vector 61 Occ=0.000000D+00 E= 1.765479D+00
MO Center= -1.6D+00, 4.5D-14, 7.0D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.152989 1 K dyy 45 1.153264 1 K dzz
37 1.075390 1 K dyy 39 -1.075965 1 K dzz
49 0.353431 1 K dyy 51 -0.353680 1 K dzz
44 -0.086160 1 K dyz 38 0.080373 1 K dyz
50 0.026417 1 K dyz
Vector 62 Occ=0.000000D+00 E= 1.776040D+00
MO Center= -1.5D+00, 1.3D-13, 1.9D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.922424 1 K dxz 36 1.779063 1 K dxz
41 -1.285685 1 K dxy 35 1.189807 1 K dxy
48 0.628565 1 K dxz 47 0.420374 1 K dxy
79 0.169715 2 Cl dxz 78 0.113502 2 Cl dxy
67 -0.056657 2 Cl pz 73 0.045171 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.776462D+00
MO Center= -1.5D+00, 5.0D-14, 6.9D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.922971 1 K dxy 35 1.779216 1 K dxy
42 1.286051 1 K dxz 36 -1.189910 1 K dxz
47 0.629176 1 K dxy 48 -0.420782 1 K dxz
78 0.167459 2 Cl dxy 79 -0.111994 2 Cl dxz
66 -0.056562 2 Cl py 72 0.045687 2 Cl py
Vector 64 Occ=0.000000D+00 E= 1.830455D+00
MO Center= -1.3D+00, 1.2D-13, 1.5D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.592515 2 Cl s 40 1.459069 1 K dxx
34 -1.173179 1 K dxx 64 0.719827 2 Cl s
7 -0.677908 1 K s 37 0.618314 1 K dyy
39 0.617104 1 K dzz 86 0.563513 2 Cl dyy
88 0.564172 2 Cl dzz 43 -0.558887 1 K dyy
Vector 65 Occ=0.000000D+00 E= 2.067618D+00
MO Center= 1.7D+00, -1.8D-12, -2.2D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.758884 2 Cl pz 70 1.636382 2 Cl pz
72 -1.177237 2 Cl py 69 1.095243 2 Cl py
76 1.061491 2 Cl pz 75 0.710464 2 Cl py
60 -0.643447 2 Cl pz 67 -0.511226 2 Cl pz
59 -0.430663 2 Cl py 66 -0.342166 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.068260D+00
MO Center= 1.7D+00, -1.6D-12, -9.1D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.764051 2 Cl py 69 1.635700 2 Cl py
73 1.180691 2 Cl pz 70 -1.094787 2 Cl pz
75 1.065386 2 Cl py 76 -0.713071 2 Cl pz
59 -0.641413 2 Cl py 66 -0.512971 2 Cl py
60 0.429304 2 Cl pz 67 0.343337 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.111774D+00
MO Center= 1.5D+00, 3.0D-12, 2.9D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.123101 2 Cl px 68 -1.913401 2 Cl px
74 -1.383588 2 Cl px 57 1.355721 2 Cl s
65 0.881728 2 Cl px 58 0.741075 2 Cl px
64 -0.524091 2 Cl s 83 -0.501445 2 Cl dxx
7 0.373872 1 K s 40 -0.359113 1 K dxx
Vector 68 Occ=0.000000D+00 E= 2.147147D+00
MO Center= 1.7D+00, 1.8D-12, 2.2D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.882768 2 Cl dyy 82 -0.882768 2 Cl dzz
81 0.729624 2 Cl dyz 86 -0.560982 2 Cl dyy
88 0.560982 2 Cl dzz 87 -0.463662 2 Cl dyz
43 -0.030218 1 K dyy 45 0.030218 1 K dzz
Vector 69 Occ=0.000000D+00 E= 2.149246D+00
MO Center= 1.7D+00, 1.4D-12, 1.3D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.764706 2 Cl dyz 87 -1.121523 2 Cl dyz
82 0.385016 2 Cl dzz 80 -0.344264 2 Cl dyy
86 0.231698 2 Cl dyy 88 -0.231782 2 Cl dzz
44 -0.060129 1 K dyz 38 0.045731 1 K dyz
50 0.040288 1 K dyz 83 0.031756 2 Cl dxx
Vector 70 Occ=0.000000D+00 E= 2.164622D+00
MO Center= 1.7D+00, -1.2D-12, -1.7D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.578480 2 Cl dxz 78 1.055646 2 Cl dxy
85 -1.031455 2 Cl dxz 84 -0.689810 2 Cl dxy
42 0.266603 1 K dxz 48 -0.209061 1 K dxz
36 -0.196445 1 K dxz 41 0.178297 1 K dxy
47 -0.139814 1 K dxy 35 -0.131377 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.171015D+00
MO Center= 1.7D+00, -1.1D-12, -7.1D-13, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.578255 2 Cl dxy 79 -1.055496 2 Cl dxz
84 -1.033557 2 Cl dxy 85 0.691216 2 Cl dxz
41 0.263965 1 K dxy 47 -0.208326 1 K dxy
35 -0.193974 1 K dxy 42 -0.176533 1 K dxz
48 0.139323 1 K dxz 36 0.129725 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.235783D+00
MO Center= 1.7D+00, 4.6D-13, 2.3D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.088083 2 Cl dxx 83 -0.682576 2 Cl dxx
80 -0.548819 2 Cl dyy 82 -0.527696 2 Cl dzz
86 0.502257 2 Cl dyy 28 0.494420 1 K px
88 0.488339 2 Cl dzz 64 -0.479738 2 Cl s
46 0.464652 1 K dxx 74 0.455848 2 Cl px
Vector 73 Occ=0.000000D+00 E= 3.547264D+00
MO Center= -1.6D+00, -8.8D-14, -1.3D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.100453 1 K pz 21 -1.823511 1 K pz
23 1.404671 1 K py 20 -1.219467 1 K py
27 -0.993597 1 K pz 26 -0.664464 1 K py
14 0.526244 1 K pz 13 0.351924 1 K py
30 0.301131 1 K pz 29 0.201380 1 K py
Vector 74 Occ=0.000000D+00 E= 3.547540D+00
MO Center= -1.6D+00, 4.7D-15, 9.3D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.100533 1 K py 20 -1.823503 1 K py
24 -1.404725 1 K pz 21 1.219462 1 K pz
26 -0.993691 1 K py 27 0.664528 1 K pz
13 0.526227 1 K py 14 -0.351912 1 K pz
29 0.301138 1 K py 30 -0.201385 1 K pz
Vector 75 Occ=0.000000D+00 E= 3.581629D+00
MO Center= -1.6D+00, 6.2D-14, 9.3D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.563936 1 K px 19 -2.199339 1 K px
25 -1.246239 1 K px 12 0.631223 1 K px
57 0.481495 2 Cl s 28 0.435609 1 K px
7 0.318103 1 K s 74 -0.243771 2 Cl px
65 0.240962 2 Cl px 56 -0.238503 2 Cl s
Vector 76 Occ=0.000000D+00 E= 4.253299D+00
MO Center= 1.6D+00, 6.2D-14, 6.5D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.376335 2 Cl s 56 7.349915 2 Cl s
6 -5.804346 1 K s 5 3.690231 1 K s
86 -3.660107 2 Cl dyy 88 -3.660393 2 Cl dzz
83 -3.638554 2 Cl dxx 55 -3.584070 2 Cl s
77 -3.123430 2 Cl dxx 80 -3.108857 2 Cl dyy
Vector 77 Occ=0.000000D+00 E= 4.357100D+00
MO Center= -1.5D+00, 7.8D-14, 1.2D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.906196 1 K s 5 -23.021932 1 K s
40 -9.570042 1 K dxx 43 -9.531906 1 K dyy
45 -9.531870 1 K dzz 4 1.774576 1 K s
57 1.391386 2 Cl s 56 1.239151 2 Cl s
34 0.862563 1 K dxx 37 0.843037 1 K dyy
Vector 78 Occ=0.000000D+00 E= 1.406799D+01
MO Center= 1.7D+00, -1.5D-14, -1.4D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.071687 2 Cl s 57 3.661683 2 Cl s
54 -3.138925 2 Cl s 77 -2.532977 2 Cl dxx
80 -2.531875 2 Cl dyy 82 -2.532312 2 Cl dzz
83 -1.679688 2 Cl dxx 86 -1.682874 2 Cl dyy
88 -1.682795 2 Cl dzz 55 1.433300 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.646196D+01
MO Center= -1.6D+00, 6.1D-16, 7.8D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.333314 1 K s 5 -18.650275 1 K s
4 5.951205 1 K s 40 -5.569551 1 K dxx
43 -5.563820 1 K dyy 45 -5.563819 1 K dzz
3 -3.127895 1 K s 34 1.790784 1 K dxx
37 1.788485 1 K dyy 39 1.788484 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.005594D+01
MO Center= -1.7D+00, 5.0D-15, 6.3D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.423145 1 K s 5 -48.805567 1 K s
40 -46.706650 1 K dxx 43 -46.772571 1 K dyy
45 -46.772576 1 K dzz 34 -26.270469 1 K dxx
37 -26.243905 1 K dyy 39 -26.243902 1 K dzz
3 -5.392132 1 K s 7 4.995262 1 K s
Vector 81 Occ=0.000000D+00 E= 2.557220D+01
MO Center= 1.7D+00, -4.5D-14, -6.8D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.857992 2 Cl pz 60 2.829565 2 Cl pz
70 -2.005660 2 Cl pz 62 1.911361 2 Cl py
59 1.892350 2 Cl py 69 -1.341341 2 Cl py
73 1.038326 2 Cl pz 72 0.694409 2 Cl py
76 -0.499777 2 Cl pz 75 -0.334239 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.558547D+01
MO Center= 1.7D+00, -8.7D-15, 7.3D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.857929 2 Cl py 59 2.829357 2 Cl py
69 -2.005123 2 Cl py 63 -1.911319 2 Cl pz
60 -1.892211 2 Cl pz 70 1.340982 2 Cl pz
72 1.038074 2 Cl py 73 -0.694240 2 Cl pz
75 -0.499615 2 Cl py 76 0.334132 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.569830D+01
MO Center= 1.7D+00, -3.5D-14, -2.8D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448389 2 Cl px 58 3.417476 2 Cl px
68 -2.439978 2 Cl px 6 -1.660036 1 K s
71 1.301023 2 Cl px 74 -0.701577 2 Cl px
57 0.477374 2 Cl s 43 0.411680 1 K dyy
45 0.411680 1 K dzz 40 0.374884 1 K dxx
Vector 84 Occ=0.000000D+00 E= 9.366996D+01
MO Center= -1.6D+00, 4.7D-17, 6.0D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.929569 1 K pz 14 -0.640634 1 K pz
10 0.621699 1 K py 21 0.526893 1 K pz
13 -0.428458 1 K py 24 -0.384899 1 K pz
20 0.352387 1 K py 23 -0.257421 1 K py
27 0.159677 1 K pz 26 0.106793 1 K py
Vector 85 Occ=0.000000D+00 E= 9.366997D+01
MO Center= -1.6D+00, 8.3D-17, -4.4D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.929569 1 K py 13 -0.640634 1 K py
11 -0.621699 1 K pz 20 0.526894 1 K py
14 0.428458 1 K pz 23 -0.384900 1 K py
21 -0.352388 1 K pz 24 0.257422 1 K pz
26 0.159678 1 K py 27 -0.106793 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.368929D+01
MO Center= -1.6D+00, 8.9D-17, 1.3D-16, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118383 1 K px 12 -0.771328 1 K px
19 0.637029 1 K px 22 -0.470081 1 K px
25 0.199821 1 K px 57 -0.084224 2 Cl s
28 -0.075045 1 K px 7 -0.053659 1 K s
6 -0.045752 1 K s 65 -0.038250 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.208342D+02
MO Center= 1.7D+00, 3.5D-16, 3.1D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978253 2 Cl s 54 -1.762315 2 Cl s
52 -1.555113 2 Cl s 56 1.136927 2 Cl s
57 0.821597 2 Cl s 55 0.799450 2 Cl s
77 -0.600405 2 Cl dxx 80 -0.600114 2 Cl dyy
82 -0.600119 2 Cl dzz 83 -0.373366 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.937614D+02
MO Center= -1.6D+00, 1.9D-17, 1.4D-17, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.242258 1 K s 40 -4.669280 1 K dxx
43 -4.679227 1 K dyy 45 -4.679227 1 K dzz
34 -3.819709 1 K dxx 37 -3.815846 1 K dyy
39 -3.815845 1 K dzz 4 -1.918239 1 K s
2 -1.846867 1 K s 5 -1.730897 1 K s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 19 20
overlap 1.000 0.735 1.000 1.000 0.736 0.996 1.000 1.000 1.000 0.998
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 30 29
overlap 1.000 0.999 0.997 1.000 0.989 1.000 0.988 0.999 0.984 0.985
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 33 34 36 38 37 39 40
overlap 1.000 0.999 0.978 0.999 1.000 1.000 0.980 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 47 44 41 43 46 45 50 48 49
overlap 0.976 0.724 0.740 0.999 0.987 0.740 0.738 0.996 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 55 56 57 58 59 60
overlap 0.977 0.999 0.999 0.996 1.000 1.000 0.999 1.000 0.999 0.849
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 69 68 70
overlap 0.849 1.000 1.000 1.000 1.000 1.000 0.984 0.972 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 0.989 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88
beta 81 82 83 84 85 86 87 88
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
center of mass
--------------
x = -0.02673023 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 724.055884263232 0.000000000000
0.000000000000 0.000000000000 724.055884263232
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -17.000000 36.000000
1 1 0 0 -2.608012 -2.365745 0.891709 -1.133976
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -5.583096 -184.678116 -173.446445 352.541466
2 1 1 0 0.000000 -0.000000 0.000000 -0.000000
2 1 0 1 0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -15.788820 -8.477495 -7.311325 0.000000
2 0 1 1 0.775232 -0.005424 0.780655 0.000000
2 0 0 2 -15.148085 -8.481976 -6.666109 0.000000
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-154279-perm/dft-b3lyp-154279.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 86.8 date: Wed May 4 17:33:49 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 88.2
Time prior to 1st pass: 88.2
Total DFT energy = -1059.936916627509
One electron energy = -1555.423918860234
Coulomb energy = 505.390302660076
Exchange-Corr. energy = -61.516746330889
Nuclear repulsion energy = 51.613445903538
Numeric. integr. density = 34.999999961982
Total iterative time = 1.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.981416 0.000000 0.000000 0.000059 0.000000 0.000000
2 Cl 3.276643 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 92.9 date: Wed May 4 17:33:55 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 94.1
Time prior to 1st pass: 94.1
Total DFT energy = -1059.936916651831
One electron energy = -1555.099722632755
Coulomb energy = 505.230294575957
Exchange-Corr. energy = -61.516509652433
Nuclear repulsion energy = 51.449021057400
Numeric. integr. density = 34.999999964545
Total iterative time = 1.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -3.001416 0.000000 0.000000 -0.000057 0.000000 0.000000
2 Cl 3.276643 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 98.7 date: Wed May 4 17:34:01 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 99.9
Time prior to 1st pass: 99.9
Total DFT energy = -1059.936916938185
One electron energy = -1555.261429854756
Coulomb energy = 505.310103436006
Exchange-Corr. energy = -61.516627258859
Nuclear repulsion energy = 51.531036739424
Numeric. integr. density = 34.999999963373
Total iterative time = 1.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.991416 0.010000 0.000000 0.000000 0.000002 0.000002
2 Cl 3.276643 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 104.6 date: Wed May 4 17:34:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 105.7
Time prior to 1st pass: 105.8
Total DFT energy = -1059.936916938284
One electron energy = -1555.261429855531
Coulomb energy = 505.310103436736
Exchange-Corr. energy = -61.516627258914
Nuclear repulsion energy = 51.531036739424
Numeric. integr. density = 34.999999963374
Total iterative time = 1.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.991416 -0.010000 0.000000 0.000000 -0.000002 -0.000002
2 Cl 3.276643 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 110.5 date: Wed May 4 17:34:12 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 111.7
Time prior to 1st pass: 111.7
Total DFT energy = -1059.936916930448
One electron energy = -1555.261429946706
Coulomb energy = 505.310103552367
Exchange-Corr. energy = -61.516627275534
Nuclear repulsion energy = 51.531036739424
Numeric. integr. density = 34.999999963372
Total iterative time = 1.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.991416 0.000000 0.010000 0.000000 0.000002 0.000003
2 Cl 3.276643 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 116.3 date: Wed May 4 17:34:18 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 117.5
Time prior to 1st pass: 117.5
Total DFT energy = -1059.936916930449
One electron energy = -1555.261429946716
Coulomb energy = 505.310103552378
Exchange-Corr. energy = -61.516627275536
Nuclear repulsion energy = 51.531036739424
Numeric. integr. density = 34.999999963373
Total iterative time = 1.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.991416 0.000000 -0.010000 0.000000 -0.000002 -0.000003
2 Cl 3.276643 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 122.4 date: Wed May 4 17:34:24 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 123.5
Time prior to 1st pass: 123.6
Total DFT energy = -1059.936916651826
One electron energy = -1555.099722633219
Coulomb energy = 505.230294576455
Exchange-Corr. energy = -61.516509652462
Nuclear repulsion energy = 51.449021057400
Numeric. integr. density = 34.999999964545
Total iterative time = 1.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.991416 0.000000 0.000000 -0.000057 0.000000 0.000000
2 Cl 3.286643 0.000000 0.000000 0.000057 -0.000000 -0.000000
atom: 2 xyz: 1(-) wall time: 128.2 date: Wed May 4 17:34:30 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 129.4
Time prior to 1st pass: 129.4
Total DFT energy = -1059.936916627655
One electron energy = -1555.423918860856
Coulomb energy = 505.390302660586
Exchange-Corr. energy = -61.516746330924
Nuclear repulsion energy = 51.613445903538
Numeric. integr. density = 34.999999961982
Total iterative time = 1.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.991416 0.000000 0.000000 0.000059 0.000000 0.000000
2 Cl 3.266643 0.000000 0.000000 -0.000059 -0.000000 -0.000000
atom: 2 xyz: 2(+) wall time: 134.1 date: Wed May 4 17:34:36 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 135.2
Time prior to 1st pass: 135.2
Total DFT energy = -1059.936916938294
One electron energy = -1555.261429855605
Coulomb energy = 505.310103436801
Exchange-Corr. energy = -61.516627258915
Nuclear repulsion energy = 51.531036739424
Numeric. integr. density = 34.999999963374
Total iterative time = 1.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.991416 0.000000 0.000000 0.000000 -0.000002 -0.000002
2 Cl 3.276643 0.010000 0.000000 -0.000000 0.000002 0.000002
atom: 2 xyz: 2(-) wall time: 139.9 date: Wed May 4 17:34:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 141.0
Time prior to 1st pass: 141.0
Total DFT energy = -1059.936916938240
One electron energy = -1555.261429855277
Coulomb energy = 505.310103436507
Exchange-Corr. energy = -61.516627258895
Nuclear repulsion energy = 51.531036739424
Numeric. integr. density = 34.999999963373
Total iterative time = 1.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.991416 0.000000 0.000000 0.000000 0.000002 0.000002
2 Cl 3.276643 -0.010000 0.000000 -0.000000 -0.000002 -0.000002
atom: 2 xyz: 3(+) wall time: 145.7 date: Wed May 4 17:34:48 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 146.9
Time prior to 1st pass: 146.9
Total DFT energy = -1059.936916930558
One electron energy = -1555.261429945863
Coulomb energy = 505.310103551331
Exchange-Corr. energy = -61.516627275450
Nuclear repulsion energy = 51.531036739424
Numeric. integr. density = 34.999999963373
Total iterative time = 1.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.991416 0.000000 0.000000 0.000000 -0.000002 -0.000003
2 Cl 3.276643 0.000000 0.010000 -0.000000 0.000002 0.000003
atom: 2 xyz: 3(-) wall time: 151.7 date: Wed May 4 17:34:54 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 152.8
Time prior to 1st pass: 152.8
Total DFT energy = -1059.936916930558
One electron energy = -1555.261429945855
Coulomb energy = 505.310103551320
Exchange-Corr. energy = -61.516627275448
Nuclear repulsion energy = 51.531036739424
Numeric. integr. density = 34.999999963372
Total iterative time = 1.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 K -2.991416 0.000000 0.000000 0.000000 0.000002 0.000003
2 Cl 3.276643 0.000000 -0.010000 -0.000000 -0.000002 -0.000003
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.0058 -0.0000 -0.0000 -0.0058 0.0000 0.0000
2 -0.0000 0.0002 0.0002 0.0000 -0.0002 -0.0002
3 -0.0000 0.0002 0.0003 0.0000 -0.0002 -0.0003
4 -0.0058 0.0000 0.0000 0.0058 -0.0000 -0.0000
5 0.0000 -0.0002 -0.0002 -0.0000 0.0002 0.0002
6 0.0000 -0.0002 -0.0003 -0.0000 0.0002 0.0003
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.0805 [ 5.1897]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = -0.0805 [ -0.3865]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = -0.0000 [ -0.0000]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = 0.9463 [ 4.5451]
d_dipole_y/ = 0.0026 [ 0.0127]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 0.0537 [ 0.2581]
d_dipole_y/ = -0.0026 [ -0.0127]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.0030 [ 0.0143]
d_dipole_z/ = 0.9472 [ 4.5497]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = -0.0030 [ -0.0143]
d_dipole_z/ = 0.0528 [ 0.2535]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-154279-perm/dft-b3lyp-154279.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-154279-perm/dft-b3lyp-154279.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-154279-perm/dft-b3lyp-154279.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
--------------------------------------------------------------------------
K 1 -2.9914162D+00 1.3877788D-17 0.0000000D+00 3.8963710D+01
Cl 2 3.2766430D+00 1.3877788D-17 0.0000000D+00 3.4968850D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.49809D-01
2 -4.78466D-07 4.00703D-03
3 -4.75801D-07 4.83146D-03 8.00889D-03
4 -1.58135D-01 6.23204D-07 6.19603D-07 1.66924D-01
5 3.86262D-07 -4.22972D-03 -5.10353D-03 -5.32771D-07 4.46479D-03
6 3.84966D-07 -5.09642D-03 -8.45399D-03 -5.30151D-07 5.38341D-03 8.92383D-03
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.01 -0.00 0.00 6.60 25.06 91.49
1 0.00180 0.01844 0.11482 -0.00000 -0.00000 -0.11018
2 0.06444 0.09531 -0.01632 -0.09175 -0.06120 0.00000
3 0.09680 -0.06405 0.00877 0.06100 -0.09162 0.00000
4 0.00180 0.01844 0.11482 -0.00000 -0.00000 0.12276
5 0.06486 0.09529 -0.01631 0.10193 0.06822 -0.00000
6 0.09652 -0.06408 0.00878 -0.06842 0.10206 -0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.014 || 0.009 0.310 0.465
2 -0.004 || 0.089 0.458 -0.308
3 0.003 || 0.551 -0.078 0.042
4 6.595 || -0.000 -0.389 0.257
5 25.056 || -0.000 -0.263 -0.393
6 91.485 || -0.619 0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.014 || 0.013526 0.312 13.186 10.634
2 -0.004 || 0.013526 0.312 13.186 10.634
3 0.003 || 0.013526 0.312 13.186 10.634
4 6.595 || 0.009433 0.218 9.196 7.416
5 25.056 || 0.009686 0.223 9.443 7.615
6 91.485 || 0.016621 0.383 16.203 13.067
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:7.5966D-37
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.49809D-01
2 8.49181D-23 0.00000D+00
3 4.24590D-23 0.00000D+00 0.00000D+00
4 -1.58135D-01 -8.96375D-23 -1.79275D-22 1.66924D-01
5 6.72281D-23 -7.34310D-19 0.00000D+00 -7.09644D-23 0.00000D+00
6 8.96375D-23 0.00000D+00 1.46862D-18 -4.73096D-23 0.00000D+00 0.00000D+00
center of mass
--------------
x = -0.02673023 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 724.055884263232 0.000000000000
0.000000000000 0.000000000000 724.055884263232
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.083143 cm-1 ( 0.119622 K)
C= 0.083143 cm-1 ( 0.119622 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 0.131 kcal/mol ( 0.000208 au)
Thermal correction to Energy = 2.082 kcal/mol ( 0.003318 au)
Thermal correction to Enthalpy = 2.675 kcal/mol ( 0.004262 au)
Total Entropy = 59.948 cal/mol-K
- Translational = 38.800 cal/mol-K (mol. weight = 73.9326)
- Rotational = 17.521 cal/mol-K (symmetry # = 1)
- Vibrational = 3.626 cal/mol-K
Cv (constant volume heat capacity) = 6.920 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 1.954 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 91.49
1 0.00001 0.00000 0.11630 0.00000 0.00000 -0.11018
2 0.00000 0.11328 0.00000 0.11328 0.00000 0.00000
3 0.11328 0.00000 -0.00001 0.00000 0.11328 0.00000
4 0.00001 0.00000 0.11630 0.00000 0.00000 0.12276
5 0.00000 0.11958 0.00000 -0.11958 0.00000 0.00000
6 -0.11958 0.00000 0.00001 0.00000 0.11958 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.000 -0.003 -0.485
2 -0.000 || 0.000 0.546 -0.000
3 0.000 || 0.559 -0.000 -0.000
4 0.000 || -0.000 0.484 0.003
5 0.000 || -0.000 -0.000 0.546
6 91.485 || -0.619 0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.010199 0.235 9.943 8.019
2 -0.000 || 0.012909 0.298 12.585 10.149
3 0.000 || 0.013526 0.312 13.186 10.634
4 0.000 || 0.010155 0.234 9.899 7.984
5 0.000 || 0.012908 0.298 12.583 10.148
6 91.485 || 0.016621 0.383 16.203 13.067
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 64.0s wall: 74.7s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1K1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
K 6-311++G(2d,2p) 20 51 9s8p3d
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 19.000 2.223
2 17.000 1.750
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -2.99141618 0.00000000 0.00000000 2.223
2 3.27664302 0.00000000 0.00000000 1.750
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 120, 0 ) 0
2 ( 112, 0 ) 0
number of -cosmo- surface points = 232
molecular surface = 91.892 angstrom**2
molecular volume = 62.783 angstrom**3
G(cav/disp) = 1.319 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 35
Alpha electrons : 18
Beta electrons : 17
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 35
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
K 2.20 112 23.0 590
Cl 1.00 88 16.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=b3lyp formula=Cl1K1 charge=1 mult=2
Time after variat. SCF: 158.9
Time prior to 1st pass: 158.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252876
Stack Space remaining (MW): 62.26 62258348
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -1059.9369169456 -1.11D+03 9.30D-11 3.34D-17 159.7
3.68D-10 4.12D-17
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.0,diis 2 -1059.9369169456 -1.59D-12 6.25D-11 2.87D-17 160.5
3.62D-10 3.08D-17
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251916
Stack Space remaining (MW): 62.26 62258348
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -1060.0479841862 -1.11D-01 1.14D-03 1.48D-03 161.7
1.10D-03 1.17D-03
d= 0,ls=0.0,diis 2 -1060.0496623723 -1.68D-03 2.27D-04 2.38D-04 162.6
2.32D-04 2.29D-04
d= 0,ls=0.0,diis 3 -1060.0497798243 -1.17D-04 5.84D-05 1.68D-05 163.5
6.01D-05 1.36D-05
d= 0,ls=0.0,diis 4 -1060.0497760212 3.80D-06 5.88D-06 2.26D-07 164.4
1.40D-05 1.65D-07
d= 0,ls=0.0,diis 5 -1060.0497761071 -8.59D-08 1.40D-06 3.56D-08 165.3
8.37D-06 4.64D-08
Total DFT energy = -1060.049776107099
One electron energy = -1548.297610555609
Coulomb energy = 505.168788065192
Exchange-Corr. energy = -61.514754083437
Nuclear repulsion energy = 51.531102319578
COSMO energy = -6.937301852822
Numeric. integr. density = 34.999999963273
Total iterative time = 6.4s
COSMO solvation results
-----------------------
gas phase energy = -1059.936916945634
sol phase energy = -1060.049776107099
(electrostatic) solvation energy = 0.112859161465 ( 70.82 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.297873D+02
MO Center= -1.6D+00, 5.6D-18, -2.6D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121133 1 K s 5 0.054347 1 K s
3 0.035871 1 K s 40 0.030326 1 K dxx
43 0.030348 1 K dyy 45 0.030348 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.016081D+02
MO Center= 1.7D+00, 2.1D-17, -3.0D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653940 2 Cl s 52 0.411619 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.320473D+01
MO Center= -1.6D+00, 6.3D-16, 4.7D-16, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560616 1 K s 3 0.528602 1 K s
2 -0.336805 1 K s 6 -0.223585 1 K s
5 0.172501 1 K s 1 -0.119986 1 K s
40 0.054761 1 K dxx 43 0.054843 1 K dyy
45 0.054843 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.055029D+01
MO Center= -1.6D+00, -1.9D-15, -2.7D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.746616 1 K pz 13 0.530904 1 K py
11 0.080279 1 K pz 21 0.063665 1 K pz
10 0.057085 1 K py 20 0.045271 1 K py
Vector 5 Occ=1.000000D+00 E=-1.055028D+01
MO Center= -1.6D+00, 7.0D-16, -5.7D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.746616 1 K py 14 -0.530904 1 K pz
10 0.080279 1 K py 20 0.063665 1 K py
11 -0.057085 1 K pz 21 -0.045271 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.055021D+01
MO Center= -1.6D+00, 4.6D-16, 2.6D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916130 1 K px 9 0.098507 1 K px
19 0.078130 1 K px
Vector 7 Occ=1.000000D+00 E=-9.518189D+00
MO Center= 1.7D+00, -3.9D-14, -3.7D-14, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.612126 2 Cl s 54 0.501412 2 Cl s
53 -0.327395 2 Cl s 52 -0.121808 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.293523D+00
MO Center= 1.7D+00, 3.4D-14, 5.5D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.027859 2 Cl pz 59 0.681950 2 Cl py
63 0.277932 2 Cl pz 62 0.184398 2 Cl py
70 0.044166 2 Cl pz 69 0.029304 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.270567D+00
MO Center= 1.7D+00, -6.4D-14, -9.8D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234123 2 Cl px 61 0.333564 2 Cl px
68 0.051733 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.270231D+00
MO Center= 1.7D+00, -9.4D-15, 1.6D-15, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.028383 2 Cl py 60 -0.682298 2 Cl pz
62 0.277951 2 Cl py 63 -0.184411 2 Cl pz
69 0.043087 2 Cl py 70 -0.028586 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.376847D+00
MO Center= -1.6D+00, -3.4D-14, -5.1D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.889251 1 K s 5 0.510944 1 K s
4 -0.430534 1 K s 3 -0.276578 1 K s
2 0.123032 1 K s 40 -0.065765 1 K dxx
43 -0.065672 1 K dyy 45 -0.065669 1 K dzz
1 0.041534 1 K s 34 -0.026614 1 K dxx
Vector 12 Occ=1.000000D+00 E=-8.513577D-01
MO Center= 1.7D+00, 8.3D-13, 7.7D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.752115 2 Cl s 55 -0.418628 2 Cl s
57 0.325093 2 Cl s 54 -0.228903 2 Cl s
53 0.112127 2 Cl s 88 0.073619 2 Cl dzz
86 0.060494 2 Cl dyy 83 0.052636 2 Cl dxx
52 0.039106 2 Cl s 87 0.031576 2 Cl dyz
Vector 13 Occ=1.000000D+00 E=-7.429448D-01
MO Center= -1.6D+00, 3.7D-14, 7.8D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.418816 1 K pz 23 0.348485 1 K py
27 0.268980 1 K pz 14 -0.245004 1 K pz
26 0.223814 1 K py 13 -0.203861 1 K py
21 0.201645 1 K pz 20 0.167784 1 K py
Vector 14 Occ=1.000000D+00 E=-7.429244D-01
MO Center= -1.6D+00, -1.6D-14, -6.6D-14, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.543929 1 K px 25 0.349308 1 K px
12 -0.318228 1 K px 19 0.261932 1 K px
56 -0.044443 2 Cl s 9 -0.031678 1 K px
28 0.027609 1 K px
Vector 15 Occ=1.000000D+00 E=-7.429200D-01
MO Center= -1.6D+00, -2.8D-14, -2.4D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.418814 1 K py 24 -0.348488 1 K pz
26 0.268973 1 K py 13 -0.245004 1 K py
27 -0.223805 1 K pz 14 0.203863 1 K pz
20 0.201647 1 K py 21 -0.167786 1 K pz
Vector 16 Occ=1.000000D+00 E=-4.070832D-01
MO Center= 1.7D+00, -1.4D-12, -2.1D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.505912 2 Cl pz 72 0.337062 2 Cl py
60 -0.306227 2 Cl pz 76 0.265784 2 Cl pz
70 0.232479 2 Cl pz 59 -0.204047 2 Cl py
75 0.177434 2 Cl py 69 0.154891 2 Cl py
63 -0.075768 2 Cl pz 62 -0.050484 2 Cl py
Vector 17 Occ=1.000000D+00 E=-3.629929D-01
MO Center= 1.7D+00, 1.5D-12, 1.7D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.575256 2 Cl px 74 0.367319 2 Cl px
58 -0.355960 2 Cl px 68 0.271037 2 Cl px
61 -0.087620 2 Cl px 65 -0.054827 2 Cl px
57 -0.047980 2 Cl s 22 0.038776 1 K px
6 0.030069 1 K s 64 0.026759 2 Cl s
Vector 18 Occ=1.000000D+00 E=-3.590493D-01
MO Center= 1.7D+00, -5.5D-13, -1.0D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.482962 2 Cl py 73 -0.322096 2 Cl pz
59 -0.297384 2 Cl py 75 0.297411 2 Cl py
69 0.226412 2 Cl py 60 0.198299 2 Cl pz
76 -0.197930 2 Cl pz 70 -0.150989 2 Cl pz
62 -0.073149 2 Cl py 63 0.048778 2 Cl pz
Vector 19 Occ=0.000000D+00 E=-2.222618D-02
MO Center= -1.2D+00, 5.8D-12, 9.8D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.509989 1 K s 6 -0.318970 1 K s
15 0.294271 1 K s 57 -0.207365 2 Cl s
7 0.137992 1 K s 64 0.138368 2 Cl s
56 -0.100428 2 Cl s 49 0.086038 1 K dyy
4 0.085404 1 K s 51 0.085248 1 K dzz
Vector 20 Occ=0.000000D+00 E= 1.952858D-03
MO Center= 5.0D-03, -2.8D-12, -2.3D-13, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.855556 1 K px 8 -0.387585 1 K s
15 0.289944 1 K s 57 -0.240165 2 Cl s
64 0.197865 2 Cl s 7 0.094098 1 K s
6 0.081304 1 K s 65 0.070323 2 Cl px
28 0.068941 1 K px 31 0.057426 1 K px
Vector 21 Occ=0.000000D+00 E= 4.921096D-03
MO Center= -1.5D+00, 1.7D-12, -8.1D-13, r^2= 7.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.847472 1 K py 18 -0.456311 1 K pz
29 0.071702 1 K py 66 0.043511 2 Cl py
30 -0.038489 1 K pz 72 -0.031970 2 Cl py
23 -0.030323 1 K py 75 -0.028948 2 Cl py
Vector 22 Occ=0.000000D+00 E= 5.021800D-03
MO Center= -1.5D+00, -1.3D-11, -2.4D-11, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.850809 1 K pz 17 0.458325 1 K py
30 0.072983 1 K pz 67 0.041104 2 Cl pz
29 0.039432 1 K py 24 -0.030216 1 K pz
73 -0.029908 2 Cl pz
Vector 23 Occ=0.000000D+00 E= 9.705030D-03
MO Center= -3.6D+00, 1.4D-11, 2.3D-11, r^2= 6.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.675692 1 K s 15 -1.535491 1 K s
7 -0.694957 1 K s 16 0.241264 1 K px
6 -0.209612 1 K s 49 0.139466 1 K dyy
51 0.139073 1 K dzz 46 0.125896 1 K dxx
43 0.068593 1 K dyy 45 0.068560 1 K dzz
Vector 24 Occ=0.000000D+00 E= 2.654425D-02
MO Center= -6.5D-01, 1.8D-11, 3.2D-11, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.339656 1 K px 16 -1.005735 1 K px
8 0.510267 1 K s 7 -0.386811 1 K s
57 -0.227457 2 Cl s 15 -0.225721 1 K s
65 0.141519 2 Cl px 56 -0.123584 2 Cl s
64 0.102266 2 Cl s 74 -0.084426 2 Cl px
Vector 25 Occ=0.000000D+00 E= 2.932002D-02
MO Center= -1.5D+00, -3.5D-12, 2.3D-12, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.131104 1 K py 17 -0.796506 1 K py
33 -0.595573 1 K pz 18 0.419249 1 K pz
23 -0.086453 1 K py 72 -0.059457 2 Cl py
24 0.045422 1 K pz 75 -0.038701 2 Cl py
66 0.036636 2 Cl py 13 0.031565 1 K py
Vector 26 Occ=0.000000D+00 E= 2.948751D-02
MO Center= -1.5D+00, -2.0D-11, -3.9D-11, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.130546 1 K pz 18 -0.792903 1 K pz
32 0.594198 1 K py 17 -0.416885 1 K py
24 -0.086957 1 K pz 73 -0.056884 2 Cl pz
23 -0.045803 1 K py 14 0.031733 1 K pz
67 0.031629 2 Cl pz 76 -0.030206 2 Cl pz
Vector 27 Occ=0.000000D+00 E= 6.555483D-02
MO Center= -7.2D-01, -8.7D-12, -1.0D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.220751 1 K s 8 -2.715843 1 K s
64 -0.965022 2 Cl s 57 0.907713 2 Cl s
15 0.858636 1 K s 31 0.715369 1 K px
65 -0.672346 2 Cl px 46 -0.452568 1 K dxx
74 0.312099 2 Cl px 5 -0.292625 1 K s
Vector 28 Occ=0.000000D+00 E= 7.035563D-02
MO Center= -5.6D-02, -1.7D-11, -2.1D-11, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.540370 1 K s 8 -3.994121 1 K s
65 0.896786 2 Cl px 57 -0.884755 2 Cl s
64 0.867084 2 Cl s 15 0.707968 1 K s
31 -0.502406 1 K px 49 -0.439348 1 K dyy
51 -0.440179 1 K dzz 5 -0.317317 1 K s
Vector 29 Occ=0.000000D+00 E= 7.991698D-02
MO Center= 7.0D-01, 1.4D-11, -5.4D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.331698 2 Cl py 75 -0.552035 2 Cl py
67 -0.532495 2 Cl pz 32 -0.485885 1 K py
47 0.351882 1 K dxy 76 0.226492 2 Cl pz
33 0.189229 1 K pz 41 0.159812 1 K dxy
35 0.151019 1 K dxy 48 -0.134839 1 K dxz
Vector 30 Occ=0.000000D+00 E= 8.030802D-02
MO Center= 6.6D-01, 1.5D-11, 3.9D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.308763 2 Cl pz 76 -0.525252 2 Cl pz
66 0.509904 2 Cl py 33 -0.490943 1 K pz
48 0.368495 1 K dxz 75 -0.198794 2 Cl py
32 -0.196491 1 K py 42 0.164312 1 K dxz
36 0.156108 1 K dxz 47 0.149626 1 K dxy
Vector 31 Occ=0.000000D+00 E= 1.062514D-01
MO Center= -1.3D+00, 9.3D-12, 1.9D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.627585 1 K py 32 -1.454287 1 K py
17 0.493723 1 K py 30 -0.234368 1 K pz
33 0.211516 1 K pz 47 0.197453 1 K dxy
66 -0.169122 2 Cl py 23 -0.163300 1 K py
26 -0.129166 1 K py 84 -0.105900 2 Cl dxy
Vector 32 Occ=0.000000D+00 E= 1.063072D-01
MO Center= -1.3D+00, 4.5D-12, 1.9D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.627222 1 K pz 33 -1.451788 1 K pz
18 0.493332 1 K pz 29 0.232931 1 K py
32 -0.205742 1 K py 48 0.192128 1 K dxz
67 -0.178543 2 Cl pz 24 -0.163226 1 K pz
27 -0.128977 1 K pz 85 -0.113064 2 Cl dxz
Vector 33 Occ=0.000000D+00 E= 1.135435D-01
MO Center= -2.1D+00, -5.6D-12, -7.7D-12, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.747650 1 K px 31 -1.671592 1 K px
7 0.606949 1 K s 57 -0.538947 2 Cl s
8 -0.474513 1 K s 16 0.471752 1 K px
64 0.381882 2 Cl s 46 -0.229574 1 K dxx
65 0.166964 2 Cl px 74 0.157593 2 Cl px
Vector 34 Occ=0.000000D+00 E= 1.178567D-01
MO Center= -1.6D+00, -2.4D-12, -3.0D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.280285 1 K dyz 38 0.460525 1 K dyz
44 0.441173 1 K dyz 65 0.141009 2 Cl px
7 0.134917 1 K s 64 -0.120388 2 Cl s
28 0.111645 1 K px 57 0.079889 2 Cl s
74 -0.037432 2 Cl px 46 -0.036304 1 K dxx
Vector 35 Occ=0.000000D+00 E= 1.188157D-01
MO Center= -1.6D+00, -1.7D-12, -3.5D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.643843 1 K dzz 49 0.634762 1 K dyy
39 -0.236981 1 K dzz 37 0.225295 1 K dyy
45 -0.225146 1 K dzz 43 0.218996 1 K dyy
65 -0.120723 2 Cl px 64 0.113245 2 Cl s
7 -0.107365 1 K s 57 -0.079635 2 Cl s
Vector 36 Occ=0.000000D+00 E= 1.201354D-01
MO Center= 4.2D-01, -4.3D-12, -5.2D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.021542 2 Cl s 65 -1.976479 2 Cl px
7 -1.606078 1 K s 57 -1.491433 2 Cl s
28 -0.844042 1 K px 74 0.606222 2 Cl px
46 0.391047 1 K dxx 31 -0.325276 1 K px
86 0.247582 2 Cl dyy 88 0.247246 2 Cl dzz
Vector 37 Occ=0.000000D+00 E= 1.264263D-01
MO Center= -1.1D+00, 8.9D-13, -6.6D-13, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.128450 1 K dxy 66 -0.743589 2 Cl py
48 -0.529972 1 K dxz 32 0.475767 1 K py
35 0.390577 1 K dxy 41 0.364640 1 K dxy
67 0.346801 2 Cl pz 75 0.282135 2 Cl py
33 -0.220218 1 K pz 36 -0.183570 1 K dxz
Vector 38 Occ=0.000000D+00 E= 1.266497D-01
MO Center= -1.0D+00, -1.5D-12, -2.9D-12, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.121767 1 K dxz 67 -0.757172 2 Cl pz
47 0.524193 1 K dxy 33 0.480269 1 K pz
36 0.387790 1 K dxz 42 0.361764 1 K dxz
66 -0.356210 2 Cl py 76 0.283212 2 Cl pz
32 0.227608 1 K py 30 -0.181285 1 K pz
Vector 39 Occ=0.000000D+00 E= 1.582992D-01
MO Center= -2.1D-01, 1.2D-14, -2.9D-13, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.914211 2 Cl s 57 -2.064841 2 Cl s
28 -1.767814 1 K px 65 -1.515516 2 Cl px
8 -1.380085 1 K s 46 -0.983394 1 K dxx
56 0.476768 2 Cl s 88 0.450593 2 Cl dzz
86 0.439677 2 Cl dyy 40 -0.283824 1 K dxx
Vector 40 Occ=0.000000D+00 E= 2.529783D-01
MO Center= -1.6D+00, -8.0D-13, -1.2D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.976476 1 K s 8 -4.428983 1 K s
49 -2.337408 1 K dyy 51 -2.337441 1 K dzz
46 -2.056081 1 K dxx 5 -1.133647 1 K s
6 1.104885 1 K s 43 -0.925295 1 K dyy
45 -0.925332 1 K dzz 64 -0.920970 2 Cl s
Vector 41 Occ=0.000000D+00 E= 3.941302D-01
MO Center= 1.1D+00, -1.2D-10, -1.8D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.129936 2 Cl dxz 84 0.754202 2 Cl dxy
42 0.413862 1 K dxz 79 0.290204 2 Cl dxz
36 0.276851 1 K dxz 41 0.276417 1 K dxy
48 -0.263963 1 K dxz 78 0.193613 2 Cl dxy
35 0.184903 1 K dxy 47 -0.176317 1 K dxy
Vector 42 Occ=0.000000D+00 E= 3.948917D-01
MO Center= 1.6D+00, 1.2D-10, 1.8D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.276883 2 Cl dyz 57 -0.535183 2 Cl s
88 0.523293 2 Cl dzz 65 0.435718 2 Cl px
74 -0.406578 2 Cl px 81 0.330889 2 Cl dyz
56 0.237856 2 Cl s 28 0.233209 1 K px
7 -0.185769 1 K s 40 0.181182 1 K dxx
Vector 43 Occ=0.000000D+00 E= 4.006681D-01
MO Center= 1.7D+00, 7.5D-13, 8.6D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.704730 2 Cl dzz 86 0.692247 2 Cl dyy
87 0.569097 2 Cl dyz 82 -0.180363 2 Cl dzz
80 0.178904 2 Cl dyy 81 0.146241 2 Cl dyz
43 -0.059886 1 K dyy 45 0.059688 1 K dzz
44 -0.049081 1 K dyz 51 -0.045575 1 K dzz
Vector 44 Occ=0.000000D+00 E= 4.189436D-01
MO Center= 8.4D-01, -5.0D-13, 2.4D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.070280 2 Cl dxy 85 -0.714626 2 Cl dxz
41 0.491065 1 K dxy 47 -0.396023 1 K dxy
35 0.327317 1 K dxy 42 -0.327557 1 K dxz
78 0.266147 2 Cl dxy 48 0.264168 1 K dxz
36 -0.218325 1 K dxz 79 -0.177800 2 Cl dxz
Vector 45 Occ=0.000000D+00 E= 4.314645D-01
MO Center= 1.8D+00, 5.1D-12, 1.3D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.929889 2 Cl s 74 1.443739 2 Cl px
65 -1.068187 2 Cl px 56 -0.864880 2 Cl s
86 -0.821970 2 Cl dyy 71 -0.589634 2 Cl px
88 -0.592359 2 Cl dzz 87 0.543727 2 Cl dyz
40 -0.364245 1 K dxx 49 -0.305901 1 K dyy
Vector 46 Occ=0.000000D+00 E= 4.442474D-01
MO Center= 1.7D+00, 2.6D-12, 3.4D-12, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.907147 2 Cl pz 75 1.310426 2 Cl py
67 -1.231438 2 Cl pz 66 -0.846013 2 Cl py
73 -0.838892 2 Cl pz 72 -0.577140 2 Cl py
33 0.217510 1 K pz 60 0.177967 2 Cl pz
32 0.149297 1 K py 59 0.122339 2 Cl py
Vector 47 Occ=0.000000D+00 E= 4.549854D-01
MO Center= 1.7D+00, -5.5D-13, -5.0D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.898953 2 Cl py 76 -1.304954 2 Cl pz
66 -1.215377 2 Cl py 72 -0.863730 2 Cl py
67 0.835319 2 Cl pz 73 0.592832 2 Cl pz
32 0.209478 1 K py 59 0.179795 2 Cl py
84 0.157644 2 Cl dxy 33 -0.144055 1 K pz
Vector 48 Occ=0.000000D+00 E= 4.683232D-01
MO Center= 1.2D+00, -1.6D-11, -3.2D-11, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.653857 2 Cl s 74 1.533265 2 Cl px
56 -1.347253 2 Cl s 83 -1.253721 2 Cl dxx
64 -1.145820 2 Cl s 7 -0.871101 1 K s
71 -0.706523 2 Cl px 88 -0.672076 2 Cl dzz
28 0.660126 1 K px 86 -0.616437 2 Cl dyy
Vector 49 Occ=0.000000D+00 E= 4.966480D-01
MO Center= -1.5D+00, -6.8D-14, -2.0D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.365191 1 K dyz 44 -1.080120 1 K dyz
38 -0.731125 1 K dyz 87 -0.173416 2 Cl dyz
57 0.122239 2 Cl s 81 -0.050516 2 Cl dyz
83 -0.045967 2 Cl dxx 56 -0.041634 2 Cl s
49 0.035574 1 K dyy 7 -0.031114 1 K s
Vector 50 Occ=0.000000D+00 E= 4.974340D-01
MO Center= -1.5D+00, -2.3D-13, -2.2D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.692164 1 K dzz 49 0.676517 1 K dyy
43 -0.539560 1 K dyy 45 0.540073 1 K dzz
39 0.367702 1 K dzz 37 -0.363594 1 K dyy
88 0.093024 2 Cl dzz 86 -0.074277 2 Cl dyy
57 -0.058723 2 Cl s 50 -0.034211 1 K dyz
Vector 51 Occ=0.000000D+00 E= 5.147445D-01
MO Center= 7.0D-01, 8.3D-12, 1.8D-11, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 9.472840 2 Cl s 56 -3.661523 2 Cl s
64 -2.676677 2 Cl s 83 -2.257781 2 Cl dxx
86 -2.068944 2 Cl dyy 88 -2.064543 2 Cl dzz
74 -1.240022 2 Cl px 65 1.185744 2 Cl px
31 0.697425 1 K px 8 0.689541 1 K s
Vector 52 Occ=0.000000D+00 E= 5.346471D-01
MO Center= -1.0D+00, -5.9D-12, -8.9D-12, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.202557 1 K dxz 47 0.805811 1 K dxy
42 -0.800363 1 K dxz 36 -0.549899 1 K dxz
41 -0.536307 1 K dxy 85 0.537983 2 Cl dxz
35 -0.368479 1 K dxy 84 0.361174 2 Cl dxy
76 -0.223010 2 Cl pz 79 0.157383 2 Cl dxz
Vector 53 Occ=0.000000D+00 E= 5.410314D-01
MO Center= -7.9D-01, 2.0D-12, 8.7D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.164467 1 K dxy 48 -0.780687 1 K dxz
41 -0.757538 1 K dxy 84 0.650418 2 Cl dxy
35 -0.522851 1 K dxy 42 0.507874 1 K dxz
85 -0.435432 2 Cl dxz 36 0.350530 1 K dxz
75 -0.222681 2 Cl py 78 0.180951 2 Cl dxy
Vector 54 Occ=0.000000D+00 E= 6.405495D-01
MO Center= -9.6D-01, 1.5D-12, 2.0D-12, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.972217 1 K s 57 -1.704288 2 Cl s
28 1.638514 1 K px 64 -1.168141 2 Cl s
46 1.115041 1 K dxx 49 -0.840280 1 K dyy
51 -0.837840 1 K dzz 74 0.770829 2 Cl px
86 0.704787 2 Cl dyy 88 0.682387 2 Cl dzz
Vector 55 Occ=0.000000D+00 E= 7.224565D-01
MO Center= -1.6D+00, -1.0D-13, 8.3D-16, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.765958 1 K py 23 -1.290119 1 K py
29 -0.944004 1 K py 32 0.543971 1 K py
27 -0.453902 1 K pz 24 0.331590 1 K pz
30 0.242756 1 K pz 13 0.213500 1 K py
17 -0.160796 1 K py 33 -0.139802 1 K pz
Vector 56 Occ=0.000000D+00 E= 7.224838D-01
MO Center= -1.6D+00, -1.1D-13, -3.7D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.766117 1 K pz 24 -1.290237 1 K pz
30 -0.943886 1 K pz 33 0.544049 1 K pz
26 0.454113 1 K py 23 -0.331760 1 K py
29 -0.242577 1 K py 14 0.213531 1 K pz
18 -0.160782 1 K pz 32 0.139903 1 K py
Vector 57 Occ=0.000000D+00 E= 7.720223D-01
MO Center= -1.0D+00, 7.6D-13, 1.0D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.718052 1 K px 57 -1.328173 2 Cl s
22 -1.247337 1 K px 74 0.935545 2 Cl px
28 -0.888837 1 K px 65 -0.760366 2 Cl px
56 0.677816 2 Cl s 7 -0.638182 1 K s
64 0.456722 2 Cl s 86 0.370917 2 Cl dyy
Vector 58 Occ=0.000000D+00 E= 1.112299D+00
MO Center= -1.6D+00, 4.8D-15, 2.5D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.974232 1 K s 7 -2.513848 1 K s
5 -2.090248 1 K s 40 -1.646413 1 K dxx
43 -1.616986 1 K dyy 45 -1.616996 1 K dzz
46 1.135530 1 K dxx 8 0.938674 1 K s
49 0.921841 1 K dyy 51 0.921967 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.647242D+00
MO Center= 1.6D+00, 5.9D-13, 1.1D-12, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.128661 2 Cl s 86 -4.230505 2 Cl dyy
88 -4.242775 2 Cl dzz 83 -4.207701 2 Cl dxx
64 -1.614184 2 Cl s 55 -1.499989 2 Cl s
80 -0.759690 2 Cl dyy 77 -0.737407 2 Cl dxx
82 -0.737166 2 Cl dzz 56 -0.660591 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.983146D+00
MO Center= -1.6D+00, -1.2D-14, -1.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.306306 1 K dyz 38 2.152892 1 K dyz
50 0.703290 1 K dyz 81 -0.056653 2 Cl dyz
Vector 61 Occ=0.000000D+00 E= 1.983420D+00
MO Center= -1.6D+00, -1.1D-14, -1.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.152637 1 K dyy 45 1.153881 1 K dzz
37 1.075709 1 K dyy 39 -1.077070 1 K dzz
49 0.351469 1 K dyy 51 -0.352286 1 K dzz
82 0.029251 2 Cl dzz 80 -0.027461 2 Cl dyy
Vector 62 Occ=0.000000D+00 E= 1.991661D+00
MO Center= -1.5D+00, -2.0D-14, -3.1D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.899114 1 K dxz 36 1.760943 1 K dxz
41 -1.295528 1 K dxy 35 1.201266 1 K dxy
48 0.613515 1 K dxz 47 0.418540 1 K dxy
79 0.217007 2 Cl dxz 78 0.147670 2 Cl dxy
85 -0.071119 2 Cl dxz 73 0.069473 2 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.992304D+00
MO Center= -1.5D+00, -1.8D-15, -1.6D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.904024 1 K dxy 35 1.764673 1 K dxy
42 1.298726 1 K dxz 36 -1.203680 1 K dxz
47 0.616735 1 K dxy 48 -0.420656 1 K dxz
78 0.195271 2 Cl dxy 79 -0.133561 2 Cl dxz
72 0.058171 2 Cl py 84 -0.054830 2 Cl dxy
Vector 64 Occ=0.000000D+00 E= 2.039241D+00
MO Center= -1.2D+00, 2.0D-12, 2.9D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.430239 1 K dxx 34 -1.151953 1 K dxx
57 -1.027967 2 Cl s 7 -0.634235 1 K s
37 0.614066 1 K dyy 39 0.611289 1 K dzz
64 0.594916 2 Cl s 43 -0.547104 1 K dyy
45 -0.544016 1 K dzz 71 0.542800 2 Cl px
Vector 65 Occ=0.000000D+00 E= 2.177700D+00
MO Center= 1.7D+00, -8.8D-12, -1.3D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.772569 2 Cl pz 70 1.638390 2 Cl pz
72 -1.181651 2 Cl py 69 1.092274 2 Cl py
76 1.075280 2 Cl pz 75 0.716767 2 Cl py
60 -0.642260 2 Cl pz 67 -0.514988 2 Cl pz
59 -0.428196 2 Cl py 66 -0.343294 2 Cl py
Vector 66 Occ=0.000000D+00 E= 2.215674D+00
MO Center= 1.7D+00, -2.7D-12, -2.3D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.766268 2 Cl py 69 1.639935 2 Cl py
73 1.177563 2 Cl pz 70 -1.093270 2 Cl pz
75 1.062474 2 Cl py 76 -0.708393 2 Cl pz
59 -0.643744 2 Cl py 66 -0.508284 2 Cl py
60 0.429138 2 Cl pz 67 0.338883 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 2.269495D+00
MO Center= 1.4D+00, -1.7D-12, -4.2D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.109542 2 Cl px 68 -1.896787 2 Cl px
57 1.615154 2 Cl s 74 -1.372418 2 Cl px
65 0.875107 2 Cl px 58 0.733838 2 Cl px
64 -0.556483 2 Cl s 83 -0.554347 2 Cl dxx
88 -0.450174 2 Cl dzz 40 -0.445887 1 K dxx
Vector 68 Occ=0.000000D+00 E= 2.273079D+00
MO Center= 1.7D+00, 1.8D-12, 1.9D-12, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.747968 2 Cl dyz 87 -1.119879 2 Cl dyz
82 0.475548 2 Cl dzz 57 -0.358109 2 Cl s
86 0.291679 2 Cl dyy 83 0.264411 2 Cl dxx
80 -0.220208 2 Cl dyy 88 -0.154136 2 Cl dzz
64 0.145551 2 Cl s 77 -0.131261 2 Cl dxx
Vector 69 Occ=0.000000D+00 E= 2.275264D+00
MO Center= 1.7D+00, 2.4D-12, 3.3D-12, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -0.888562 2 Cl dzz 80 0.883749 2 Cl dyy
81 0.706507 2 Cl dyz 86 -0.569107 2 Cl dyy
88 0.566001 2 Cl dzz 87 -0.452441 2 Cl dyz
45 0.038774 1 K dzz 43 -0.037563 1 K dyy
39 -0.030582 1 K dzz 44 -0.030399 1 K dyz
Vector 70 Occ=0.000000D+00 E= 2.296308D+00
MO Center= 1.7D+00, 7.7D-12, 1.2D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.574780 2 Cl dxz 78 1.047966 2 Cl dxy
85 -1.040112 2 Cl dxz 84 -0.692096 2 Cl dxy
42 0.329964 1 K dxz 36 -0.253256 1 K dxz
48 -0.231797 1 K dxz 41 0.219574 1 K dxy
35 -0.168529 1 K dxy 47 -0.154249 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.328273D+00
MO Center= 1.7D+00, -7.1D-13, -2.8D-13, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.579121 2 Cl dxy 79 -1.050827 2 Cl dxz
84 -1.035286 2 Cl dxy 85 0.688995 2 Cl dxz
41 0.302829 1 K dxy 35 -0.228916 1 K dxy
47 -0.221569 1 K dxy 42 -0.201522 1 K dxz
36 0.152336 1 K dxz 48 0.147447 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.386794D+00
MO Center= 1.7D+00, 1.4D-13, -3.0D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.065747 2 Cl dxx 83 -0.727280 2 Cl dxx
80 -0.605384 2 Cl dyy 64 -0.510369 2 Cl s
28 0.501143 1 K px 82 -0.485883 2 Cl dzz
86 0.481559 2 Cl dyy 46 0.476642 1 K dxx
88 0.406420 2 Cl dzz 74 0.399793 2 Cl px
Vector 73 Occ=0.000000D+00 E= 3.764768D+00
MO Center= -1.6D+00, -3.3D-14, -2.0D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.116860 1 K py 20 -1.838613 1 K py
24 1.377519 1 K pz 21 -1.196448 1 K pz
26 -0.999749 1 K py 27 -0.650582 1 K pz
13 0.530695 1 K py 14 0.345341 1 K pz
29 0.299505 1 K py 30 0.194909 1 K pz
Vector 74 Occ=0.000000D+00 E= 3.764777D+00
MO Center= -1.6D+00, 8.7D-15, -9.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.116860 1 K pz 21 -1.838612 1 K pz
23 -1.377506 1 K py 20 1.196447 1 K py
27 -0.999749 1 K pz 26 0.650559 1 K py
14 0.530695 1 K pz 13 -0.345342 1 K py
30 0.299502 1 K pz 29 -0.194886 1 K py
Vector 75 Occ=0.000000D+00 E= 3.797749D+00
MO Center= -1.6D+00, 1.7D-14, 2.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.562232 1 K px 19 -2.199500 1 K px
25 -1.243022 1 K px 12 0.631482 1 K px
57 0.450189 2 Cl s 28 0.431023 1 K px
7 0.313579 1 K s 56 -0.260323 2 Cl s
74 -0.238301 2 Cl px 65 0.236590 2 Cl px
Vector 76 Occ=0.000000D+00 E= 4.393746D+00
MO Center= 1.7D+00, 6.7D-14, 7.1D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.465431 2 Cl s 56 7.420338 2 Cl s
86 -3.698551 2 Cl dyy 88 -3.701718 2 Cl dzz
83 -3.677482 2 Cl dxx 55 -3.617821 2 Cl s
6 -3.256541 1 K s 77 -3.154901 2 Cl dxx
80 -3.140266 2 Cl dyy 82 -3.136921 2 Cl dzz
Vector 77 Occ=0.000000D+00 E= 4.574476D+00
MO Center= -1.6D+00, 1.3D-14, 1.2D-14, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.221411 1 K s 5 -23.223608 1 K s
40 -9.650649 1 K dxx 43 -9.617414 1 K dyy
45 -9.617427 1 K dzz 4 1.790292 1 K s
34 0.867212 1 K dxx 37 0.850630 1 K dyy
39 0.850636 1 K dzz 57 0.796186 2 Cl s
Vector 78 Occ=0.000000D+00 E= 1.421248D+01
MO Center= 1.7D+00, -1.6D-14, -1.6D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.069296 2 Cl s 57 3.660256 2 Cl s
54 -3.139388 2 Cl s 77 -2.532465 2 Cl dxx
80 -2.530561 2 Cl dyy 82 -2.530035 2 Cl dzz
83 -1.678833 2 Cl dxx 86 -1.682330 2 Cl dyy
88 -1.682559 2 Cl dzz 55 1.434319 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.668029D+01
MO Center= -1.6D+00, 1.1D-16, 2.6D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.367013 1 K s 5 -18.659070 1 K s
4 5.951100 1 K s 40 -5.577827 1 K dxx
43 -5.572130 1 K dyy 45 -5.572130 1 K dzz
3 -3.128839 1 K s 34 1.786177 1 K dxx
37 1.783895 1 K dyy 39 1.783896 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.025609D+01
MO Center= -1.7D+00, -1.8D-15, -5.8D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.421335 1 K s 5 -48.802915 1 K s
40 -46.705887 1 K dxx 43 -46.771884 1 K dyy
45 -46.771881 1 K dzz 34 -26.270561 1 K dxx
37 -26.243967 1 K dyy 39 -26.243968 1 K dzz
3 -5.391564 1 K s 7 4.985508 1 K s
Vector 81 Occ=0.000000D+00 E= 2.570270D+01
MO Center= 1.7D+00, -6.5D-14, -9.8D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.863424 2 Cl pz 60 2.834568 2 Cl pz
70 -2.008746 2 Cl pz 62 1.902906 2 Cl py
59 1.883729 2 Cl py 69 -1.334921 2 Cl py
73 1.040475 2 Cl pz 72 0.691449 2 Cl py
76 -0.500878 2 Cl pz 75 -0.332860 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.573962D+01
MO Center= 1.7D+00, -4.6D-15, 4.1D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.863451 2 Cl py 59 2.834706 2 Cl py
69 -2.008657 2 Cl py 63 -1.902925 2 Cl pz
60 -1.883822 2 Cl pz 70 1.334868 2 Cl pz
72 1.039877 2 Cl py 73 -0.691061 2 Cl pz
75 -0.500335 2 Cl py 76 0.332503 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.585429D+01
MO Center= 1.7D+00, -2.1D-14, 3.4D-15, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448335 2 Cl px 58 3.417304 2 Cl px
68 -2.439610 2 Cl px 6 -1.675574 1 K s
71 1.300856 2 Cl px 74 -0.701236 2 Cl px
57 0.480788 2 Cl s 43 0.415512 1 K dyy
45 0.415511 1 K dzz 40 0.378613 1 K dxx
Vector 84 Occ=0.000000D+00 E= 9.388817D+01
MO Center= -1.6D+00, -2.7D-18, -1.3D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.904204 1 K pz 10 0.658044 1 K py
14 -0.623153 1 K pz 21 0.512513 1 K pz
13 -0.453507 1 K py 20 0.372987 1 K py
24 -0.374388 1 K pz 23 -0.272465 1 K py
27 0.155308 1 K pz 26 0.113027 1 K py
Vector 85 Occ=0.000000D+00 E= 9.388818D+01
MO Center= -1.6D+00, 9.3D-17, -6.2D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.904204 1 K py 11 -0.658044 1 K pz
13 -0.623153 1 K py 20 0.512513 1 K py
14 0.453507 1 K pz 21 -0.372987 1 K pz
23 -0.374388 1 K py 24 0.272465 1 K pz
26 0.155308 1 K py 27 -0.113027 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.390744D+01
MO Center= -1.6D+00, 6.3D-17, 8.1D-17, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118383 1 K px 12 -0.771327 1 K px
19 0.637022 1 K px 22 -0.470065 1 K px
25 0.199802 1 K px 57 -0.084219 2 Cl s
28 -0.075007 1 K px 7 -0.053640 1 K s
6 -0.046037 1 K s 65 -0.038229 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.209897D+02
MO Center= 1.7D+00, 4.1D-16, 4.0D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978244 2 Cl s 54 -1.762303 2 Cl s
52 -1.555118 2 Cl s 56 1.136883 2 Cl s
57 0.821566 2 Cl s 55 0.799443 2 Cl s
77 -0.600385 2 Cl dxx 80 -0.600087 2 Cl dyy
82 -0.600084 2 Cl dzz 83 -0.373352 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.939794D+02
MO Center= -1.6D+00, 7.1D-18, -4.3D-18, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.240747 1 K s 40 -4.668906 1 K dxx
43 -4.678853 1 K dyy 45 -4.678853 1 K dzz
34 -3.819498 1 K dxx 37 -3.815635 1 K dyy
39 -3.815635 1 K dzz 4 -1.918236 1 K s
2 -1.846861 1 K s 5 -1.730502 1 K s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.297873D+02
MO Center= -1.6D+00, 5.7D-18, -2.6D-18, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.685102 1 K s 1 0.385978 1 K s
6 -0.121133 1 K s 5 0.054347 1 K s
3 0.035871 1 K s 40 0.030326 1 K dxx
43 0.030348 1 K dyy 45 0.030348 1 K dzz
Vector 2 Occ=1.000000D+00 E=-1.016012D+02
MO Center= 1.7D+00, 1.1D-18, -2.2D-17, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.653937 2 Cl s 52 0.411650 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.320473D+01
MO Center= -1.6D+00, -8.9D-16, -5.2D-16, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.560616 1 K s 3 0.528603 1 K s
2 -0.336805 1 K s 6 -0.223590 1 K s
5 0.172504 1 K s 1 -0.119986 1 K s
40 0.054763 1 K dxx 43 0.054844 1 K dyy
45 0.054844 1 K dzz
Vector 4 Occ=1.000000D+00 E=-1.055029D+01
MO Center= -1.6D+00, -5.9D-17, -1.1D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.729086 1 K pz 13 0.554732 1 K py
11 0.078395 1 K pz 21 0.062171 1 K pz
10 0.059647 1 K py 20 0.047303 1 K py
Vector 5 Occ=1.000000D+00 E=-1.055029D+01
MO Center= -1.6D+00, 7.0D-16, -5.9D-16, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.729087 1 K py 14 -0.554732 1 K pz
10 0.078395 1 K py 20 0.062170 1 K py
11 -0.059647 1 K pz 21 -0.047303 1 K pz
Vector 6 Occ=1.000000D+00 E=-1.055022D+01
MO Center= -1.6D+00, 5.3D-17, 1.0D-15, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.916130 1 K px 9 0.098507 1 K px
19 0.078130 1 K px
Vector 7 Occ=1.000000D+00 E=-9.511474D+00
MO Center= 1.7D+00, -4.0D-14, -3.9D-14, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.613129 2 Cl s 54 0.500652 2 Cl s
53 -0.327306 2 Cl s 52 -0.121785 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.271081D+00
MO Center= 1.7D+00, 3.9D-14, 6.3D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.027317 2 Cl pz 59 0.682847 2 Cl py
63 0.277844 2 Cl pz 62 0.184680 2 Cl py
70 0.044497 2 Cl pz 69 0.029575 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.266539D+00
MO Center= 1.7D+00, -6.7D-14, -1.0D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.234244 2 Cl px 61 0.333659 2 Cl px
68 0.051712 2 Cl px
Vector 10 Occ=1.000000D+00 E=-7.266210D+00
MO Center= 1.7D+00, -8.7D-15, 1.2D-15, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.027906 2 Cl py 60 -0.683237 2 Cl pz
62 0.277874 2 Cl py 63 -0.184700 2 Cl pz
69 0.043041 2 Cl py 70 -0.028610 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-1.376860D+00
MO Center= -1.6D+00, -3.3D-14, -5.1D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.889381 1 K s 5 0.510900 1 K s
4 -0.430534 1 K s 3 -0.276581 1 K s
2 0.123032 1 K s 40 -0.065801 1 K dxx
43 -0.065706 1 K dyy 45 -0.065705 1 K dzz
1 0.041534 1 K s 34 -0.026622 1 K dxx
Vector 12 Occ=1.000000D+00 E=-7.979115D-01
MO Center= 1.7D+00, 1.1D-12, 1.1D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.719549 2 Cl s 55 -0.407729 2 Cl s
57 0.347345 2 Cl s 54 -0.229133 2 Cl s
53 0.111475 2 Cl s 83 0.066972 2 Cl dxx
86 0.058054 2 Cl dyy 88 0.050445 2 Cl dzz
22 0.043706 1 K px 52 0.038819 2 Cl s
Vector 13 Occ=1.000000D+00 E=-7.429440D-01
MO Center= -1.6D+00, 2.3D-14, 1.1D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.389802 1 K pz 23 0.380645 1 K py
27 0.250357 1 K pz 26 0.244472 1 K py
14 -0.228036 1 K pz 13 -0.222678 1 K py
21 0.187682 1 K pz 20 0.183273 1 K py
Vector 14 Occ=1.000000D+00 E=-7.429295D-01
MO Center= -1.6D+00, -2.7D-14, -1.5D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.389814 1 K py 24 -0.380655 1 K pz
26 0.250339 1 K py 27 -0.244460 1 K pz
13 -0.228038 1 K py 14 0.222680 1 K pz
20 0.187684 1 K py 21 -0.183275 1 K pz
Vector 15 Occ=1.000000D+00 E=-7.426806D-01
MO Center= -1.6D+00, -1.2D-13, -1.8D-13, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.542479 1 K px 25 0.348150 1 K px
12 -0.317319 1 K px 19 0.261184 1 K px
56 -0.078362 2 Cl s 55 0.041622 2 Cl s
9 -0.031588 1 K px 28 0.027412 1 K px
57 -0.027073 2 Cl s
Vector 16 Occ=1.000000D+00 E=-3.469065D-01
MO Center= 1.7D+00, 1.4D-12, 1.7D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.565763 2 Cl px 74 0.377846 2 Cl px
58 -0.352450 2 Cl px 68 0.268955 2 Cl px
61 -0.086390 2 Cl px 65 -0.053332 2 Cl px
57 -0.048178 2 Cl s 22 0.040019 1 K px
6 0.030049 1 K s 64 0.029616 2 Cl s
Vector 17 Occ=1.000000D+00 E=-3.428645D-01
MO Center= 1.7D+00, -5.0D-13, -2.4D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.476063 2 Cl py 73 -0.315033 2 Cl pz
75 0.307775 2 Cl py 59 -0.295239 2 Cl py
69 0.225333 2 Cl py 76 -0.203357 2 Cl pz
60 0.195357 2 Cl pz 70 -0.149124 2 Cl pz
62 -0.072322 2 Cl py 63 0.047856 2 Cl pz
Vector 18 Occ=0.000000D+00 E=-2.444880D-01
MO Center= 1.7D+00, -1.7D-12, -2.5D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.462107 2 Cl pz 76 0.323068 2 Cl pz
72 0.305519 2 Cl py 60 -0.286342 2 Cl pz
70 0.214620 2 Cl pz 75 0.213951 2 Cl py
59 -0.189338 2 Cl py 69 0.141891 2 Cl py
63 -0.069623 2 Cl pz 62 -0.046036 2 Cl py
Vector 19 Occ=0.000000D+00 E=-2.162064D-02
MO Center= -1.3D+00, 2.1D-11, 3.0D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.502314 1 K s 6 -0.319244 1 K s
15 0.299165 1 K s 57 -0.213171 2 Cl s
7 0.158128 1 K s 64 0.117752 2 Cl s
56 -0.088351 2 Cl s 4 0.085908 1 K s
49 0.084742 1 K dyy 51 0.084341 1 K dzz
Vector 20 Occ=0.000000D+00 E= 2.332832D-03
MO Center= 4.0D-02, -2.2D-11, -3.2D-11, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.877089 1 K px 8 -0.379441 1 K s
15 0.290571 1 K s 57 -0.244269 2 Cl s
64 0.181237 2 Cl s 7 0.107880 1 K s
6 0.077164 1 K s 28 0.076695 1 K px
65 0.074684 2 Cl px 46 -0.044956 1 K dxx
Vector 21 Occ=0.000000D+00 E= 4.852660D-03
MO Center= -1.5D+00, -3.5D-12, 2.3D-12, r^2= 7.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.806148 1 K py 18 -0.521217 1 K pz
29 0.067084 1 K py 30 -0.043312 1 K pz
66 0.039479 2 Cl py 72 -0.031060 2 Cl py
23 -0.028952 1 K py 75 -0.028616 2 Cl py
67 -0.025369 2 Cl pz
Vector 22 Occ=0.000000D+00 E= 5.644237D-03
MO Center= -1.6D+00, -1.9D-10, -2.9D-10, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.833378 1 K pz 17 0.539192 1 K py
30 0.074597 1 K pz 29 0.048323 1 K py
33 -0.029946 1 K pz 73 -0.029649 2 Cl pz
67 0.029166 2 Cl pz 76 -0.029056 2 Cl pz
24 -0.026642 1 K pz
Vector 23 Occ=0.000000D+00 E= 9.812099D-03
MO Center= -3.6D+00, 2.1D-10, 3.2D-10, r^2= 6.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.681221 1 K s 15 -1.534895 1 K s
7 -0.692807 1 K s 16 0.241277 1 K px
6 -0.209683 1 K s 49 0.139612 1 K dyy
51 0.139518 1 K dzz 46 0.125231 1 K dxx
43 0.068566 1 K dyy 45 0.068562 1 K dzz
Vector 24 Occ=0.000000D+00 E= 2.726983D-02
MO Center= -6.6D-01, 2.7D-11, 4.0D-11, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.362085 1 K px 16 -0.989402 1 K px
8 0.564665 1 K s 7 -0.415291 1 K s
15 -0.232767 1 K s 57 -0.224409 2 Cl s
65 0.154571 2 Cl px 56 -0.113375 2 Cl s
74 -0.087501 2 Cl px 22 -0.075883 1 K px
Vector 25 Occ=0.000000D+00 E= 2.923485D-02
MO Center= -1.6D+00, -2.1D-13, 3.9D-13, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.076274 1 K py 17 -0.757766 1 K py
33 -0.698731 1 K pz 18 0.491924 1 K pz
23 -0.081615 1 K py 72 -0.056627 2 Cl py
24 0.052945 1 K pz 75 -0.039214 2 Cl py
73 0.036624 2 Cl pz 66 0.032284 2 Cl py
Vector 26 Occ=0.000000D+00 E= 3.071429D-02
MO Center= -1.6D+00, -2.4D-11, -3.6D-11, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.077556 1 K pz 18 -0.727993 1 K pz
32 0.698928 1 K py 17 -0.472230 1 K py
24 -0.083589 1 K pz 73 -0.056684 2 Cl pz
23 -0.054262 1 K py 76 -0.037578 2 Cl pz
72 -0.036892 2 Cl py 14 0.030653 1 K pz
Vector 27 Occ=0.000000D+00 E= 6.622853D-02
MO Center= -7.0D-01, -1.2D-11, -1.8D-11, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.304547 1 K s 8 -2.820633 1 K s
64 -0.914842 2 Cl s 57 0.895242 2 Cl s
15 0.879513 1 K s 65 -0.689603 2 Cl px
31 0.678296 1 K px 46 -0.461724 1 K dxx
74 0.325972 2 Cl px 5 -0.299674 1 K s
Vector 28 Occ=0.000000D+00 E= 7.102519D-02
MO Center= 1.9D-02, -2.1D-11, -3.0D-11, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.490668 1 K s 8 -3.921967 1 K s
65 0.945520 2 Cl px 57 -0.918145 2 Cl s
64 0.864032 2 Cl s 15 0.681939 1 K s
31 -0.479835 1 K px 49 -0.432470 1 K dyy
51 -0.432423 1 K dzz 5 -0.312279 1 K s
Vector 29 Occ=0.000000D+00 E= 8.029044D-02
MO Center= 7.2D-01, 2.3D-12, -1.6D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.212906 2 Cl py 67 -0.781662 2 Cl pz
75 -0.515061 2 Cl py 32 -0.434027 1 K py
76 0.331610 2 Cl pz 47 0.316321 1 K dxy
33 0.279916 1 K pz 48 -0.203780 1 K dxz
41 0.144061 1 K dxy 35 0.136089 1 K dxy
Vector 30 Occ=0.000000D+00 E= 8.609166D-02
MO Center= 6.5D-01, 3.3D-11, 5.1D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.193267 2 Cl pz 66 0.769144 2 Cl py
76 -0.538059 2 Cl pz 33 -0.377508 1 K pz
48 0.373031 1 K dxz 75 -0.347145 2 Cl py
32 -0.243094 1 K py 47 0.240569 1 K dxy
42 0.161674 1 K dxz 36 0.155396 1 K dxz
Vector 31 Occ=0.000000D+00 E= 1.060889D-01
MO Center= -1.3D+00, 4.5D-13, -3.3D-13, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.391550 1 K py 32 -1.242302 1 K py
30 -0.877339 1 K pz 33 0.783030 1 K pz
17 0.421402 1 K py 18 -0.265594 1 K pz
47 0.171238 1 K dxy 23 -0.139745 1 K py
66 -0.139509 2 Cl py 26 -0.110583 1 K py
Vector 32 Occ=0.000000D+00 E= 1.070179D-01
MO Center= -1.3D+00, -4.1D-12, -5.0D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.393181 1 K pz 33 -1.259020 1 K pz
29 0.878026 1 K py 32 -0.793682 1 K py
18 0.424663 1 K pz 17 0.267723 1 K py
48 0.157814 1 K dxz 24 -0.139863 1 K pz
67 -0.122543 2 Cl pz 27 -0.110152 1 K pz
Vector 33 Occ=0.000000D+00 E= 1.138509D-01
MO Center= -2.1D+00, -1.1D-11, -1.4D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.806525 1 K px 31 -1.650486 1 K px
7 0.735398 1 K s 57 -0.472870 2 Cl s
8 -0.464172 1 K s 16 0.453848 1 K px
65 0.328322 2 Cl px 46 -0.260565 1 K dxx
64 0.257308 2 Cl s 22 -0.148145 1 K px
Vector 34 Occ=0.000000D+00 E= 1.178036D-01
MO Center= -1.6D+00, 3.8D-12, 3.1D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.282364 1 K dyz 38 0.461128 1 K dyz
44 0.441634 1 K dyz 64 -0.122880 2 Cl s
65 0.113037 2 Cl px 57 0.091112 2 Cl s
7 0.074565 1 K s 28 0.048385 1 K px
74 -0.033918 2 Cl px 8 0.028255 1 K s
Vector 35 Occ=0.000000D+00 E= 1.187765D-01
MO Center= -1.6D+00, -8.9D-13, 1.3D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.643265 1 K dzz 49 0.637160 1 K dyy
39 -0.234468 1 K dzz 37 0.228360 1 K dyy
45 -0.224154 1 K dzz 43 0.220435 1 K dyy
64 0.078890 2 Cl s 65 -0.074446 2 Cl px
57 -0.058602 2 Cl s 7 -0.054778 1 K s
Vector 36 Occ=0.000000D+00 E= 1.213720D-01
MO Center= 4.1D-01, -1.1D-11, -1.6D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.065028 2 Cl s 65 -1.933086 2 Cl px
57 -1.596711 2 Cl s 7 -1.541997 1 K s
28 -0.686410 1 K px 74 0.624458 2 Cl px
31 -0.455902 1 K px 46 0.390222 1 K dxx
8 -0.279099 1 K s 86 0.262230 2 Cl dyy
Vector 37 Occ=0.000000D+00 E= 1.263365D-01
MO Center= -1.1D+00, 5.8D-13, -8.3D-13, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.053791 1 K dxy 66 -0.695969 2 Cl py
48 -0.667282 1 K dxz 32 0.444003 1 K py
67 0.439474 2 Cl pz 35 0.364639 1 K dxy
41 0.340355 1 K dxy 33 -0.279465 1 K pz
75 0.267499 2 Cl py 36 -0.230933 1 K dxz
Vector 38 Occ=0.000000D+00 E= 1.278944D-01
MO Center= -9.4D-01, 4.0D-12, 6.5D-12, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.036122 1 K dxz 67 -0.769179 2 Cl pz
47 0.655342 1 K dxy 66 -0.487696 2 Cl py
33 0.445991 1 K pz 36 0.358412 1 K dxz
42 0.334635 1 K dxz 76 0.308169 2 Cl pz
32 0.283619 1 K py 35 0.226660 1 K dxy
Vector 39 Occ=0.000000D+00 E= 1.609628D-01
MO Center= -2.2D-01, -2.5D-12, -3.9D-12, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.970422 2 Cl s 57 -2.126680 2 Cl s
28 -1.808732 1 K px 65 -1.555320 2 Cl px
8 -1.334187 1 K s 46 -0.969593 1 K dxx
56 0.504759 2 Cl s 86 0.452503 2 Cl dyy
88 0.444619 2 Cl dzz 40 -0.280053 1 K dxx
Vector 40 Occ=0.000000D+00 E= 2.529258D-01
MO Center= -1.6D+00, -1.9D-13, -7.3D-14, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.972761 1 K s 8 -4.438901 1 K s
49 -2.338463 1 K dyy 51 -2.338315 1 K dzz
46 -2.063864 1 K dxx 5 -1.134679 1 K s
6 1.108534 1 K s 43 -0.925691 1 K dyy
45 -0.925343 1 K dzz 64 -0.893445 2 Cl s
Vector 41 Occ=0.000000D+00 E= 4.238920D-01
MO Center= 7.6D-01, -1.2D-12, 1.2D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.060579 2 Cl dxy 85 -0.688952 2 Cl dxz
41 0.514885 1 K dxy 47 -0.431939 1 K dxy
35 0.343141 1 K dxy 42 -0.334296 1 K dxz
48 0.280427 1 K dxz 78 0.262311 2 Cl dxy
36 -0.222792 1 K dxz 79 -0.170460 2 Cl dxz
Vector 42 Occ=0.000000D+00 E= 4.311989D-01
MO Center= 6.7D-01, -1.4D-11, -2.1D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.037208 2 Cl dxz 84 0.673518 2 Cl dxy
42 0.538718 1 K dxz 48 -0.477843 1 K dxz
36 0.358873 1 K dxz 41 0.350039 1 K dxy
47 -0.310493 1 K dxy 79 0.255695 2 Cl dxz
35 0.233183 1 K dxy 78 0.165975 2 Cl dxy
Vector 43 Occ=0.000000D+00 E= 4.363454D-01
MO Center= 1.7D+00, -1.6D-11, -1.6D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.958789 2 Cl s 74 1.527794 2 Cl px
65 -1.108857 2 Cl px 56 -0.874599 2 Cl s
86 -0.807557 2 Cl dyy 88 -0.645795 2 Cl dzz
71 -0.627629 2 Cl px 40 -0.386587 1 K dxx
87 0.380475 2 Cl dyz 49 -0.323261 1 K dyy
Vector 44 Occ=0.000000D+00 E= 4.487438D-01
MO Center= 1.6D+00, -1.9D-12, -2.9D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.682064 2 Cl dyy 88 -0.681501 2 Cl dzz
87 0.597918 2 Cl dyz 80 0.169933 2 Cl dyy
82 -0.169479 2 Cl dzz 81 0.148766 2 Cl dyz
49 0.112978 1 K dyy 43 -0.110162 1 K dyy
45 0.110396 1 K dzz 51 -0.110293 1 K dzz
Vector 45 Occ=0.000000D+00 E= 4.534233D-01
MO Center= 1.7D+00, -6.9D-12, -2.7D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.605522 2 Cl s 87 -1.273612 2 Cl dyz
74 0.699089 2 Cl px 88 -0.677862 2 Cl dzz
56 -0.641246 2 Cl s 64 -0.460252 2 Cl s
65 -0.351633 2 Cl px 83 -0.327451 2 Cl dxx
81 -0.316497 2 Cl dyz 71 -0.304897 2 Cl px
Vector 46 Occ=0.000000D+00 E= 4.590652D-01
MO Center= 1.7D+00, 1.1D-11, -2.3D-12, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.931372 2 Cl py 76 -1.245133 2 Cl pz
66 -1.231823 2 Cl py 72 -0.887150 2 Cl py
67 0.794219 2 Cl pz 73 0.571498 2 Cl pz
32 0.211293 1 K py 59 0.184353 2 Cl py
84 0.175061 2 Cl dxy 33 -0.136227 1 K pz
Vector 47 Occ=0.000000D+00 E= 4.722953D-01
MO Center= 1.7D+00, -2.3D-10, -3.6D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.914433 2 Cl pz 75 1.233805 2 Cl py
67 -1.211182 2 Cl pz 73 -0.898969 2 Cl pz
66 -0.780511 2 Cl py 72 -0.579793 2 Cl py
33 0.208268 1 K pz 60 0.189691 2 Cl pz
85 0.185867 2 Cl dxz 32 0.134229 1 K py
Vector 48 Occ=0.000000D+00 E= 4.751979D-01
MO Center= 8.7D-01, 2.8D-10, 4.3D-10, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.854191 2 Cl s 74 1.398765 2 Cl px
83 -1.104193 2 Cl dxx 56 -1.016952 2 Cl s
7 -0.916054 1 K s 64 -0.874735 2 Cl s
71 -0.656654 2 Cl px 28 0.622493 1 K px
65 -0.536668 2 Cl px 86 -0.507595 2 Cl dyy
Vector 49 Occ=0.000000D+00 E= 4.978835D-01
MO Center= -1.4D+00, 1.0D-12, 7.1D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.323038 1 K dyz 44 -1.041585 1 K dyz
38 -0.705880 1 K dyz 87 -0.355942 2 Cl dyz
51 -0.130387 1 K dzz 57 0.110677 2 Cl s
81 -0.094267 2 Cl dyz 45 0.088565 1 K dzz
49 0.086769 1 K dyy 43 -0.082421 1 K dyy
Vector 50 Occ=0.000000D+00 E= 4.985239D-01
MO Center= -1.4D+00, -2.9D-14, 8.6D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.679327 1 K dyy 51 -0.652184 1 K dzz
43 -0.524915 1 K dyy 45 0.520820 1 K dzz
37 -0.358861 1 K dyy 39 0.350222 1 K dzz
50 -0.209016 1 K dyz 88 0.188804 2 Cl dzz
44 0.164132 1 K dyz 86 -0.140931 2 Cl dyy
Vector 51 Occ=0.000000D+00 E= 5.222137D-01
MO Center= 7.7D-01, -2.4D-11, -3.0D-11, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 9.668467 2 Cl s 56 -3.713238 2 Cl s
64 -2.694976 2 Cl s 83 -2.343273 2 Cl dxx
86 -2.126637 2 Cl dyy 88 -2.095832 2 Cl dzz
74 -1.156131 2 Cl px 65 1.137619 2 Cl px
8 0.705346 1 K s 31 0.683549 1 K px
Vector 52 Occ=0.000000D+00 E= 5.428120D-01
MO Center= -7.2D-01, 8.1D-13, -1.4D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.166355 1 K dxy 41 -0.753907 1 K dxy
48 -0.751560 1 K dxz 84 0.686166 2 Cl dxy
35 -0.520967 1 K dxy 42 0.485802 1 K dxz
85 -0.441658 2 Cl dxz 36 0.335701 1 K dxz
75 -0.230666 2 Cl py 78 0.189364 2 Cl dxy
Vector 53 Occ=0.000000D+00 E= 5.455017D-01
MO Center= -6.1D-01, -3.8D-13, -5.6D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.148717 1 K dxz 47 0.739806 1 K dxy
42 -0.735106 1 K dxz 85 0.719877 2 Cl dxz
36 -0.508701 1 K dxz 41 -0.473420 1 K dxy
84 0.464090 2 Cl dxy 35 -0.327612 1 K dxy
76 -0.263041 2 Cl pz 79 0.197383 2 Cl dxz
Vector 54 Occ=0.000000D+00 E= 6.453368D-01
MO Center= -8.9D-01, 4.6D-13, 4.7D-13, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.965583 1 K s 57 -1.695854 2 Cl s
28 1.667266 1 K px 64 -1.178338 2 Cl s
46 1.099262 1 K dxx 49 -0.825098 1 K dyy
51 -0.825781 1 K dzz 74 0.737084 2 Cl px
88 0.712667 2 Cl dzz 86 0.702481 2 Cl dyy
Vector 55 Occ=0.000000D+00 E= 7.224474D-01
MO Center= -1.6D+00, -1.6D-14, -2.6D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.608035 1 K py 23 -1.174735 1 K py
27 -0.859337 1 K pz 29 -0.859700 1 K py
24 0.627788 1 K pz 32 0.495192 1 K py
30 0.459361 1 K pz 33 -0.264555 1 K pz
13 0.194400 1 K py 17 -0.146391 1 K py
Vector 56 Occ=0.000000D+00 E= 7.225377D-01
MO Center= -1.6D+00, -1.0D-13, -1.8D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.607974 1 K pz 24 -1.174597 1 K pz
26 0.859290 1 K py 30 -0.860216 1 K pz
23 -0.627689 1 K py 33 0.495749 1 K pz
29 -0.459758 1 K py 32 0.265001 1 K py
14 0.194368 1 K pz 18 -0.146488 1 K pz
Vector 57 Occ=0.000000D+00 E= 7.744832D-01
MO Center= -9.9D-01, -4.6D-13, -8.1D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.700787 1 K px 57 -1.466183 2 Cl s
22 -1.235663 1 K px 74 0.960437 2 Cl px
28 -0.848042 1 K px 65 -0.752352 2 Cl px
56 0.727249 2 Cl s 7 -0.601591 1 K s
64 0.450390 2 Cl s 88 0.415187 2 Cl dzz
Vector 58 Occ=0.000000D+00 E= 1.112364D+00
MO Center= -1.6D+00, 1.2D-14, 1.3D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.973642 1 K s 7 -2.511392 1 K s
5 -2.090202 1 K s 40 -1.646542 1 K dxx
43 -1.616699 1 K dyy 45 -1.616696 1 K dzz
46 1.137238 1 K dxx 8 0.938264 1 K s
49 0.921078 1 K dyy 51 0.921018 1 K dzz
Vector 59 Occ=0.000000D+00 E= 1.663559D+00
MO Center= 1.6D+00, -6.5D-13, -7.4D-13, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 12.064299 2 Cl s 83 -4.206513 2 Cl dxx
86 -4.219091 2 Cl dyy 88 -4.219569 2 Cl dzz
64 -1.604816 2 Cl s 55 -1.507260 2 Cl s
80 -0.764416 2 Cl dyy 82 -0.764425 2 Cl dzz
77 -0.725941 2 Cl dxx 56 -0.607082 2 Cl s
Vector 60 Occ=0.000000D+00 E= 1.983159D+00
MO Center= -1.6D+00, -4.6D-15, -7.5D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.306578 1 K dyz 38 2.153119 1 K dyz
50 0.703421 1 K dyz 81 -0.050266 2 Cl dyz
Vector 61 Occ=0.000000D+00 E= 1.983434D+00
MO Center= -1.6D+00, -5.6D-15, -8.7D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.153260 1 K dyy 45 1.153514 1 K dzz
37 1.076407 1 K dyy 39 -1.076583 1 K dzz
49 0.351905 1 K dyy 51 -0.351981 1 K dzz
82 0.025355 2 Cl dzz 80 -0.025182 2 Cl dyy
Vector 62 Occ=0.000000D+00 E= 1.992350D+00
MO Center= -1.5D+00, 9.4D-15, 5.7D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -2.111983 1 K dxy 35 1.957333 1 K dxy
42 0.924389 1 K dxz 36 -0.856703 1 K dxz
47 0.684227 1 K dxy 48 -0.299469 1 K dxz
78 0.214207 2 Cl dxy 79 -0.093432 2 Cl dxz
72 0.062034 2 Cl py 84 -0.058875 2 Cl dxy
Vector 63 Occ=0.000000D+00 E= 1.992398D+00
MO Center= -1.5D+00, 1.1D-14, 1.4D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.111885 1 K dxz 36 1.957185 1 K dxz
41 -0.924263 1 K dxy 35 0.856557 1 K dxy
48 0.684293 1 K dxz 47 0.299488 1 K dxy
79 0.215271 2 Cl dxz 78 0.094537 2 Cl dxy
73 0.060732 2 Cl pz 85 -0.059460 2 Cl dxz
Vector 64 Occ=0.000000D+00 E= 2.040869D+00
MO Center= -1.2D+00, -2.9D-14, -1.2D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.437100 1 K dxx 34 -1.156560 1 K dxx
57 -1.147374 2 Cl s 7 -0.639596 1 K s
64 0.619760 2 Cl s 37 0.614296 1 K dyy
39 0.613973 1 K dzz 43 -0.548036 1 K dyy
45 -0.547679 1 K dzz 46 -0.532438 1 K dxx
Vector 65 Occ=0.000000D+00 E= 2.224901D+00
MO Center= 1.7D+00, -1.8D-12, -9.8D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.786833 2 Cl py 69 1.660436 2 Cl py
73 1.142786 2 Cl pz 75 1.072519 2 Cl py
70 -1.061817 2 Cl pz 76 -0.685963 2 Cl pz
59 -0.651864 2 Cl py 66 -0.512884 2 Cl py
60 0.416813 2 Cl pz 67 0.328031 2 Cl pz
Vector 66 Occ=0.000000D+00 E= 2.230215D+00
MO Center= 1.7D+00, -1.3D-12, -1.6D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.783172 2 Cl pz 70 1.660610 2 Cl pz
72 -1.140198 2 Cl py 76 1.070060 2 Cl pz
69 1.061961 2 Cl py 75 0.684197 2 Cl py
60 -0.653088 2 Cl pz 67 -0.511208 2 Cl pz
59 -0.417692 2 Cl py 66 -0.326867 2 Cl py
Vector 67 Occ=0.000000D+00 E= 2.277810D+00
MO Center= 1.4D+00, 1.8D-12, 1.0D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.110919 2 Cl px 68 -1.900315 2 Cl px
57 1.605504 2 Cl s 74 -1.370222 2 Cl px
65 0.872979 2 Cl px 58 0.735426 2 Cl px
83 -0.556626 2 Cl dxx 64 -0.553470 2 Cl s
86 -0.441886 2 Cl dyy 88 -0.442914 2 Cl dzz
Vector 68 Occ=0.000000D+00 E= 2.309030D+00
MO Center= 1.7D+00, 1.3D-12, 1.5D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.873272 2 Cl dyy 82 -0.872320 2 Cl dzz
81 0.775745 2 Cl dyz 86 -0.554655 2 Cl dyy
88 0.554595 2 Cl dzz 87 -0.492907 2 Cl dyz
43 -0.034124 1 K dyy 45 0.033950 1 K dzz
44 -0.030223 1 K dyz 37 0.026573 1 K dyy
Vector 69 Occ=0.000000D+00 E= 2.311130D+00
MO Center= 1.7D+00, 1.1D-12, 9.8D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.745533 2 Cl dyz 87 -1.109265 2 Cl dyz
82 0.396857 2 Cl dzz 80 -0.378850 2 Cl dyy
86 0.254205 2 Cl dyy 88 -0.238795 2 Cl dzz
44 -0.067638 1 K dyz 38 0.052664 1 K dyz
50 0.042590 1 K dyz 57 -0.030389 2 Cl s
Vector 70 Occ=0.000000D+00 E= 2.329240D+00
MO Center= 1.7D+00, 3.0D-14, 6.5D-14, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.564581 2 Cl dxz 78 1.073142 2 Cl dxy
85 -1.024583 2 Cl dxz 84 -0.702714 2 Cl dxy
42 0.298281 1 K dxz 36 -0.225349 1 K dxz
48 -0.218642 1 K dxz 41 0.204607 1 K dxy
35 -0.154580 1 K dxy 47 -0.149975 1 K dxy
Vector 71 Occ=0.000000D+00 E= 2.332294D+00
MO Center= 1.7D+00, -4.4D-13, 9.7D-14, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.564717 2 Cl dxy 79 -1.073217 2 Cl dxz
84 -1.024841 2 Cl dxy 85 0.702968 2 Cl dxz
41 0.296899 1 K dxy 35 -0.224008 1 K dxy
47 -0.218317 1 K dxy 42 -0.203622 1 K dxz
36 0.153630 1 K dxz 48 0.149731 1 K dxz
Vector 72 Occ=0.000000D+00 E= 2.397750D+00
MO Center= 1.7D+00, 3.4D-13, 1.2D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.093692 2 Cl dxx 83 -0.688684 2 Cl dxx
80 -0.542257 2 Cl dyy 82 -0.538001 2 Cl dzz
28 0.502170 1 K px 64 -0.495446 2 Cl s
86 0.497096 2 Cl dyy 88 0.494483 2 Cl dzz
46 0.478015 1 K dxx 74 0.409631 2 Cl px
Vector 73 Occ=0.000000D+00 E= 3.764755D+00
MO Center= -1.6D+00, -2.7D-14, -2.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.842514 1 K py 24 1.727360 1 K pz
20 -1.600330 1 K py 21 -1.500310 1 K pz
26 -0.870180 1 K py 27 -0.815801 1 K pz
13 0.461918 1 K py 14 0.433048 1 K pz
29 0.260697 1 K py 30 0.244417 1 K pz
Vector 74 Occ=0.000000D+00 E= 3.764769D+00
MO Center= -1.6D+00, 9.2D-15, -4.5D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.842514 1 K pz 23 1.727354 1 K py
21 1.600329 1 K pz 20 -1.500308 1 K py
27 0.870177 1 K pz 26 -0.815783 1 K py
14 -0.461918 1 K pz 13 0.433048 1 K py
30 -0.260683 1 K pz 29 0.244376 1 K py
Vector 75 Occ=0.000000D+00 E= 3.797834D+00
MO Center= -1.6D+00, 1.9D-14, 2.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.562372 1 K px 19 -2.199508 1 K px
25 -1.243207 1 K px 12 0.631470 1 K px
57 0.468037 2 Cl s 28 0.430804 1 K px
7 0.313539 1 K s 56 -0.249020 2 Cl s
74 -0.239114 2 Cl px 65 0.237013 2 Cl px
Vector 76 Occ=0.000000D+00 E= 4.415007D+00
MO Center= 1.7D+00, 5.3D-14, 5.2D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.426468 2 Cl s 56 7.412052 2 Cl s
6 -3.726379 1 K s 86 -3.683673 2 Cl dyy
88 -3.684284 2 Cl dzz 83 -3.664852 2 Cl dxx
55 -3.611476 2 Cl s 77 -3.146440 2 Cl dxx
80 -3.133444 2 Cl dyy 82 -3.131952 2 Cl dzz
Vector 77 Occ=0.000000D+00 E= 4.574689D+00
MO Center= -1.5D+00, 7.2D-15, 1.5D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.176274 1 K s 5 -23.195006 1 K s
40 -9.639228 1 K dxx 43 -9.605133 1 K dyy
45 -9.605134 1 K dzz 4 1.788061 1 K s
57 0.902989 2 Cl s 34 0.866744 1 K dxx
37 0.849667 1 K dyy 39 0.849667 1 K dzz
Vector 78 Occ=0.000000D+00 E= 1.422979D+01
MO Center= 1.7D+00, -1.7D-14, -1.7D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.071629 2 Cl s 57 3.659256 2 Cl s
54 -3.138945 2 Cl s 77 -2.532718 2 Cl dxx
80 -2.531604 2 Cl dyy 82 -2.532060 2 Cl dzz
83 -1.678904 2 Cl dxx 86 -1.682110 2 Cl dyy
88 -1.682032 2 Cl dzz 55 1.433645 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.668028D+01
MO Center= -1.6D+00, 1.0D-16, 8.4D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.367626 1 K s 5 -18.659223 1 K s
4 5.951096 1 K s 40 -5.577978 1 K dxx
43 -5.572281 1 K dyy 45 -5.572280 1 K dzz
3 -3.128856 1 K s 34 1.786090 1 K dxx
37 1.783808 1 K dyy 39 1.783808 1 K dzz
Vector 80 Occ=0.000000D+00 E= 2.025592D+01
MO Center= -1.7D+00, 4.8D-16, -1.7D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 189.421248 1 K s 5 -48.802822 1 K s
40 -46.705855 1 K dxx 43 -46.771861 1 K dyy
45 -46.771858 1 K dzz 34 -26.270577 1 K dxx
37 -26.243979 1 K dyy 39 -26.243980 1 K dzz
3 -5.391555 1 K s 7 4.985433 1 K s
Vector 81 Occ=0.000000D+00 E= 2.573482D+01
MO Center= 1.7D+00, -3.3D-14, -5.0D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.859411 2 Cl pz 60 2.830976 2 Cl pz
70 -2.006645 2 Cl pz 62 1.909236 2 Cl py
59 1.890248 2 Cl py 69 -1.339837 2 Cl py
73 1.038745 2 Cl pz 72 0.693568 2 Cl py
76 -0.499753 2 Cl pz 75 -0.333684 2 Cl py
Vector 82 Occ=0.000000D+00 E= 2.574552D+01
MO Center= 1.7D+00, -4.8D-15, 4.1D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.859330 2 Cl py 59 2.830714 2 Cl py
69 -2.005971 2 Cl py 63 -1.909184 2 Cl pz
60 -1.890079 2 Cl pz 70 1.339399 2 Cl pz
72 1.038340 2 Cl py 73 -0.693308 2 Cl pz
75 -0.499533 2 Cl py 76 0.333542 2 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.586017D+01
MO Center= 1.7D+00, -5.0D-14, -4.2D-14, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.448376 2 Cl px 58 3.417449 2 Cl px
68 -2.439881 2 Cl px 6 -1.670774 1 K s
71 1.300815 2 Cl px 74 -0.701131 2 Cl px
57 0.480806 2 Cl s 43 0.414327 1 K dyy
45 0.414326 1 K dzz 40 0.377434 1 K dxx
Vector 84 Occ=0.000000D+00 E= 9.388818D+01
MO Center= -1.6D+00, 5.3D-17, 4.8D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.803842 1 K pz 10 0.777462 1 K py
14 -0.553986 1 K pz 13 -0.535806 1 K py
21 0.455626 1 K pz 20 0.440674 1 K py
24 -0.332832 1 K pz 23 -0.321910 1 K py
27 0.138069 1 K pz 26 0.133538 1 K py
Vector 85 Occ=0.000000D+00 E= 9.388818D+01
MO Center= -1.6D+00, 7.1D-17, -6.0D-17, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.803842 1 K py 11 -0.777462 1 K pz
13 -0.553986 1 K py 14 0.535806 1 K pz
20 0.455626 1 K py 21 -0.440674 1 K pz
23 -0.332832 1 K py 24 0.321910 1 K pz
26 0.138069 1 K py 27 -0.133538 1 K pz
Vector 86 Occ=0.000000D+00 E= 9.390744D+01
MO Center= -1.6D+00, 2.7D-17, 2.9D-17, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.118383 1 K px 12 -0.771327 1 K px
19 0.637022 1 K px 22 -0.470065 1 K px
25 0.199802 1 K px 57 -0.084223 2 Cl s
28 -0.075007 1 K px 7 -0.053640 1 K s
6 -0.046060 1 K s 65 -0.038230 2 Cl px
Vector 87 Occ=0.000000D+00 E= 2.209961D+02
MO Center= 1.7D+00, 4.1D-16, 3.9D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.978253 2 Cl s 54 -1.762314 2 Cl s
52 -1.555113 2 Cl s 56 1.136927 2 Cl s
57 0.821563 2 Cl s 55 0.799453 2 Cl s
77 -0.600401 2 Cl dxx 80 -0.600110 2 Cl dyy
82 -0.600115 2 Cl dzz 83 -0.373355 2 Cl dxx
Vector 88 Occ=0.000000D+00 E= 2.939794D+02
MO Center= -1.6D+00, 7.0D-18, -3.7D-18, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 19.240734 1 K s 40 -4.668902 1 K dxx
43 -4.678849 1 K dyy 45 -4.678849 1 K dzz
34 -3.819496 1 K dxx 37 -3.815633 1 K dyy
39 -3.815633 1 K dzz 4 -1.918236 1 K s
2 -1.846861 1 K s 5 -1.730499 1 K s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 15 14 18 16 17 19 20
overlap 1.000 0.998 0.997 0.999 0.997 0.996 1.000 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.997 0.996 1.000 0.999 0.996 0.995 1.000 0.999 0.981 0.977
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 0.913 0.913 0.996 0.999 1.000 0.996 0.992 0.991 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 45 44 41 43 47 46 48 49 50
overlap 0.985 0.930 0.994 1.000 0.992 0.995 0.999 0.946 0.981 0.984
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 53 52 54 55 56 57 58 59 60
overlap 0.997 0.987 1.000 0.998 0.972 0.972 0.999 1.000 0.999 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 63 62 64 66 65 67 69 68 70
overlap 1.000 0.983 0.983 1.000 1.000 1.000 1.000 0.986 0.999 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 0.988 0.985 0.985 1.000 1.000 1.000 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88
beta 81 82 83 84 85 86 87 88
overlap 1.000 1.000 1.000 0.990 0.990 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
center of mass
--------------
x = -0.02673023 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 724.055884263232 0.000000000000
0.000000000000 0.000000000000 724.055884263232
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -17.000000 36.000000
1 1 0 0 -2.893407 -2.517608 0.758176 -1.133976
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -7.074479 -185.486548 -174.129397 352.541466
2 1 1 0 0.000000 -0.000000 0.000000 -0.000000
2 1 0 1 0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -15.869192 -8.512272 -7.356920 0.000000
2 0 1 1 0.810358 0.012647 0.797711 0.000000
2 0 0 2 -15.178212 -8.500422 -6.677790 0.000000
Task times cpu: 7.3s wall: 8.4s
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-b3lyp-154279.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 18 is plotted
max element 0.273424469466942
Task times cpu: 0.5s wall: 0.8s
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-b3lyp-154279.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 19 is plotted
max element 0.384635315459681
Task times cpu: 0.6s wall: 0.9s
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-b3lyp-154279.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 17 is plotted
max element 0.271559899664513
Task times cpu: 0.5s wall: 0.8s
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-b3lyp-154279.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 18 is plotted
max element 0.265649563790877
Task times cpu: 0.5s wall: 0.8s
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: 4573 4573 1.42e+05 2.65e+04 2850 0 0 4591
number of processes/call 1.63e+13 5.16e+12 1.04e+14 0.00e+00 0.00e+00
bytes total: 5.75e+08 7.75e+07 1.41e+08 0.00e+00 0.00e+00 3.67e+04
bytes remote: 3.81e+08 2.85e+07 1.07e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1310904 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 57
current total bytes 0 0
maximum total bytes 80136 33247592
maximum total K-bytes 81 33248
maximum total M-bytes 1 34
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, 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,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, 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. J. 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, 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: 141.8s wall: 172.8s
# MYMACHINENAME: Eric Bylaska - constance.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.