Results from an EMSL Arrows Calculation
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Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=80646
bylaska@archive.emsl.pnl.gov:chemdb2/81/29/nwchemarrows-2025-2-10-19-56-187261.out-569442-2025-2-10-16:37:38
argument 1 = /home/bylaska/SNWC/tntjob_68805/dft-C2F4-69829-2017-3-2-18:34:1.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_68805
title "swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01 "
#vtag= osmiles:FC(F)=C(F)F:osmiles
echo
start dft-b3lyp-C2F4-68805
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
F 0.93644 0.07681 -0.06307
C 2.28643 0.07500 -0.06528
C 2.95290 -0.65817 -0.95693
F 4.30289 -0.65999 -0.95913
F 2.28038 -1.40162 -1.86107
F 2.95894 0.81845 0.83886
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
F library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.280000 1.635000 1.635000 1.280000 1.280000 1.280000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-C2F4-68805.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
24
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-C2F4-68805.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
25
gaussian
output lumo-restricted.cube
end
task dplot
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = emslcs01
program = /home/bylaska/bin/nwchem
date = Thu Mar 2 10:34:06 2017
compiled = Thu_Feb_09_16:16:56_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29033
ga revision = 10747
input = /home/bylaska/SNWC/tntjob_68805/dft-C2F4-69829-2017-3-2-18:34:1.nw
prefix = dft-b3lyp-C2F4-68805.
data base = /home/bylaska/SNWC/tntjob_68805/dft-b3lyp-C2F4-68805.db
status = startup
nproc = 24
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/SNWC/tntjob_68805
0 scratch = .
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
-------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 F 9.0000 -1.68322313 0.36839688 0.44803313
2 C 6.0000 -0.33323313 0.36658688 0.44582313
3 C 6.0000 0.33323688 -0.36658313 -0.44582688
4 F 9.0000 1.68322688 -0.36840313 -0.44802688
5 F 9.0000 -0.33928313 -1.11003313 -1.34996688
6 F 9.0000 0.33927688 1.11003688 1.34996313
Atomic Mass
-----------
F 18.998400
C 12.000000
Effective nuclear repulsion energy (a.u.) 240.8016632186
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.34999
2 Stretch 2 3 1.33295
3 Stretch 2 6 1.34998
4 Stretch 3 4 1.34999
5 Stretch 3 5 1.34999
6 Bend 1 2 3 120.12095
7 Bend 1 2 6 119.75720
8 Bend 2 3 4 120.12089
9 Bend 2 3 5 120.12148
10 Bend 3 2 6 120.12185
11 Bend 4 3 5 119.75763
12 Torsion 1 2 3 4 -179.99931
13 Torsion 1 2 3 5 -0.00010
14 Torsion 4 3 2 6 0.00079
15 Torsion 5 3 2 6 -180.00000
XYZ format geometry
-------------------
6
geometry
F -1.68322313 0.36839688 0.44803313
C -0.33323313 0.36658688 0.44582313
C 0.33323688 -0.36658313 -0.44582688
F 1.68322688 -0.36840313 -0.44802688
F -0.33928313 -1.11003313 -1.34996688
F 0.33927688 1.11003688 1.34996313
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 F | 2.55112 | 1.34999
3 C | 2 C | 2.51891 | 1.33295
4 F | 3 C | 2.55112 | 1.34999
5 F | 3 C | 2.55111 | 1.34999
6 F | 2 C | 2.55110 | 1.34998
------------------------------------------------------------------------------
number of included internuclear distances: 5
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 F | 2 C | 3 C | 120.12
1 F | 2 C | 6 F | 119.76
3 C | 2 C | 6 F | 120.12
2 C | 3 C | 4 F | 120.12
2 C | 3 C | 5 F | 120.12
4 F | 3 C | 5 F | 119.76
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
F (Fluorine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.14271000E+04 0.001801
1 S 1.72235000E+03 0.013742
1 S 3.95746000E+02 0.068133
1 S 1.15139000E+02 0.233325
1 S 3.36026000E+01 0.589086
1 S 4.91901000E+00 0.299505
2 S 5.54441000E+01 0.114536
2 S 1.26323000E+01 0.920512
2 S 3.71756000E+00 -0.003378
3 P 5.54441000E+01 0.035461
3 P 1.26323000E+01 0.237451
3 P 3.71756000E+00 0.820458
4 S 1.16545000E+00 1.000000
5 P 1.16545000E+00 1.000000
6 S 3.21892000E-01 1.000000
7 P 3.21892000E-01 1.000000
8 S 1.07600000E-01 1.000000
9 P 1.07600000E-01 1.000000
10 D 3.50000000E+00 1.000000
11 D 8.75000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
F 6-311++G(2d,2p) 11 29 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
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 F 9.0000 -1.68322313 0.36839688 0.44803313
2 C 6.0000 -0.33323313 0.36658688 0.44582313
3 C 6.0000 0.33323688 -0.36658313 -0.44582688
4 F 9.0000 1.68322688 -0.36840313 -0.44802688
5 F 9.0000 -0.33928313 -1.11003313 -1.34996688
6 F 9.0000 0.33927688 1.11003688 1.34996313
Atomic Mass
-----------
F 18.998400
C 12.000000
Effective nuclear repulsion energy (a.u.) 240.8016632186
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 174
number of shells: 66
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.
--- ---------- --------- --------- ---------
F 0.50 49 11.0 434
C 0.70 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 294
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: -472.96972908
Non-variational initial energy
------------------------------
Total energy = -474.616000
1-e energy = -1137.189168
2-e energy = 421.771504
HOMO = -0.196899
LUMO = 0.059765
Time after variat. SCF: 4.8
Time prior to 1st pass: 5.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.19 62190894
Stack Space remaining (MW): 62.26 62258132
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -475.4777485373 -7.16D+02 7.71D-03 2.67D+00 21.0
d= 0,ls=0.0,diis 2 -475.3062772347 1.71D-01 4.97D-03 4.39D+00 37.2
d= 0,ls=0.0,diis 3 -475.6581576873 -3.52D-01 9.81D-04 2.67D-01 53.3
d= 0,ls=0.0,diis 4 -475.6741991692 -1.60D-02 3.13D-04 1.76D-02 70.4
d= 0,ls=0.0,diis 5 -475.6754568898 -1.26D-03 1.60D-04 5.14D-05 87.7
d= 0,ls=0.0,diis 6 -475.6754616544 -4.76D-06 1.93D-05 1.33D-06 104.1
Resetting Diis
d= 0,ls=0.0,diis 7 -475.6754617526 -9.83D-08 3.34D-06 2.76D-08 124.1
Total DFT energy = -475.675461752639
One electron energy = -1137.392790492737
Coulomb energy = 473.515729648629
Exchange-Corr. energy = -52.600064127126
Nuclear repulsion energy = 240.801663218595
Numeric. integr. density = 48.000004657607
Total iterative time = 119.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.475811D+01
MO Center= 1.8D-01, 1.5D-01, 1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.345140 6 F s 147 0.293676 6 F s
117 0.267192 5 F s 88 -0.258454 4 F s
118 0.227337 5 F s 89 -0.219876 4 F s
1 -0.209284 1 F s 2 -0.178036 1 F s
Vector 2 Occ=2.000000D+00 E=-2.475811D+01
MO Center= -7.7D-02, -9.7D-02, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.401307 5 F s 146 -0.363533 6 F s
118 0.341551 5 F s 147 -0.309426 6 F s
1 -0.088757 1 F s 2 -0.075486 1 F s
Vector 3 Occ=2.000000D+00 E=-2.475810D+01
MO Center= 5.6D-01, -7.4D-02, -9.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.437986 4 F s 89 0.372811 4 F s
1 -0.308118 1 F s 2 -0.262242 1 F s
146 0.114588 6 F s 147 0.097593 6 F s
117 0.034301 5 F s 118 0.029158 5 F s
Vector 4 Occ=2.000000D+00 E=-2.475810D+01
MO Center= -6.6D-01, 2.4D-02, 2.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.393025 1 F s 2 0.334567 1 F s
117 0.259744 5 F s 118 0.221159 5 F s
88 0.206036 4 F s 146 0.191506 6 F s
89 0.175403 4 F s 147 0.163053 6 F s
Vector 5 Occ=2.000000D+00 E=-1.038171D+01
MO Center= 5.9D-04, -6.4D-04, -7.9D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.399338 2 C s 59 0.400041 3 C s
31 0.320425 2 C s 60 0.320988 3 C s
39 0.038994 2 C s 68 0.039116 3 C s
Vector 6 Occ=2.000000D+00 E=-1.038086D+01
MO Center= -5.8D-04, 6.5D-04, 7.8D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.400222 2 C s 59 -0.399520 3 C s
31 0.320609 2 C s 60 -0.320045 3 C s
39 0.069553 2 C s 68 -0.069484 3 C s
Vector 7 Occ=2.000000D+00 E=-1.313581D+00
MO Center= 2.5D-06, 6.0D-05, 7.4D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.269275 1 F s 93 0.269272 4 F s
122 0.269283 5 F s 151 0.269316 6 F s
10 0.189672 1 F s 97 0.189668 4 F s
126 0.189678 5 F s 155 0.189700 6 F s
35 0.127588 2 C s 64 0.127584 3 C s
Vector 8 Occ=2.000000D+00 E=-1.297461D+00
MO Center= 9.1D-05, -2.6D-05, -3.1D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.279395 1 F s 93 -0.279430 4 F s
122 -0.279467 5 F s 151 0.279466 6 F s
10 0.198562 1 F s 97 -0.198587 4 F s
126 -0.198610 5 F s 155 0.198610 6 F s
2 -0.092350 1 F s 89 0.092361 4 F s
Vector 9 Occ=2.000000D+00 E=-1.270098D+00
MO Center= -5.7D-05, -1.5D-06, -1.2D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.291764 1 F s 93 -0.291744 4 F s
122 0.291706 5 F s 151 -0.291699 6 F s
10 0.196086 1 F s 97 -0.196071 4 F s
126 0.196044 5 F s 155 -0.196038 6 F s
2 -0.095844 1 F s 89 0.095838 4 F s
Vector 10 Occ=2.000000D+00 E=-1.258219D+00
MO Center= -3.8D-05, -3.4D-05, -4.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.295484 1 F s 93 0.295474 4 F s
122 -0.295466 5 F s 151 -0.295444 6 F s
10 0.219612 1 F s 97 0.219604 4 F s
126 -0.219599 5 F s 155 -0.219583 6 F s
2 -0.097876 1 F s 89 -0.097873 4 F s
Vector 11 Occ=2.000000D+00 E=-8.255390D-01
MO Center= 4.2D-06, 1.4D-06, -8.8D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343996 2 C s 64 0.343997 3 C s
6 -0.126115 1 F s 93 -0.126116 4 F s
122 -0.126115 5 F s 151 -0.126115 6 F s
39 0.124856 2 C s 68 0.124856 3 C s
31 -0.118607 2 C s 60 -0.118607 3 C s
Vector 12 Occ=2.000000D+00 E=-6.785935D-01
MO Center= 1.1D-05, 1.4D-05, 1.8D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.232676 2 C s 64 -0.232675 3 C s
43 -0.176470 2 C s 72 0.176470 3 C s
7 0.170042 1 F px 94 0.170044 4 F px
10 -0.135708 1 F s 97 0.135708 4 F s
126 0.135714 5 F s 155 -0.135717 6 F s
Vector 13 Occ=2.000000D+00 E=-6.308206D-01
MO Center= 1.6D-04, 6.5D-05, 7.9D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178640 1 F px 94 0.178689 4 F px
36 -0.146075 2 C px 65 -0.146108 3 C px
125 0.140462 5 F pz 154 0.140483 6 F pz
11 0.133852 1 F px 98 0.133889 4 F px
3 0.123447 1 F px 90 0.123480 4 F px
Vector 14 Occ=2.000000D+00 E=-6.283635D-01
MO Center= -1.5D-04, -6.4D-05, -7.7D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.161863 5 F px 152 -0.161849 6 F px
7 0.141442 1 F px 94 -0.141383 4 F px
127 0.127943 5 F px 156 -0.127935 6 F px
38 0.127154 2 C pz 67 -0.127177 3 C pz
119 0.111638 5 F px 148 -0.111629 6 F px
Vector 15 Occ=2.000000D+00 E=-5.870165D-01
MO Center= -1.1D-05, -8.7D-06, -9.4D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.205276 1 F px 94 -0.205274 4 F px
11 0.160034 1 F px 98 -0.160032 4 F px
125 -0.149308 5 F pz 154 0.149308 6 F pz
3 0.141933 1 F px 90 -0.141931 4 F px
36 -0.129228 2 C px 65 0.129228 3 C px
Vector 16 Occ=2.000000D+00 E=-5.674950D-01
MO Center= 9.1D-06, 1.5D-05, 1.8D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.137932 1 F py 95 0.137933 4 F py
124 0.137936 5 F py 153 0.137944 6 F py
37 0.129836 2 C py 66 0.129836 3 C py
12 0.116747 1 F py 99 0.116749 4 F py
128 0.116751 5 F py 157 0.116757 6 F py
Vector 17 Occ=2.000000D+00 E=-5.242459D-01
MO Center= 4.4D-05, 4.5D-06, 6.0D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.163984 1 F py 95 -0.163994 4 F py
124 -0.164004 5 F py 153 0.164009 6 F py
12 0.139923 1 F py 99 -0.139931 4 F py
128 -0.139938 5 F py 157 0.139943 6 F py
9 -0.134839 1 F pz 96 0.134846 4 F pz
Vector 18 Occ=2.000000D+00 E=-4.966381D-01
MO Center= 3.3D-05, 2.0D-05, 2.6D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.315619 2 C s 72 -0.315619 3 C s
9 -0.172879 1 F pz 96 -0.172887 4 F pz
123 0.171502 5 F px 152 0.171515 6 F px
127 0.150540 5 F px 156 0.150550 6 F px
13 -0.143579 1 F pz 100 -0.143586 4 F pz
Vector 19 Occ=2.000000D+00 E=-4.858309D-01
MO Center= -1.5D-05, -9.4D-06, -8.1D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178213 1 F py 95 -0.178205 4 F py
124 0.178192 5 F py 153 -0.178192 6 F py
12 0.151805 1 F py 99 -0.151798 4 F py
128 0.151786 5 F py 157 -0.151787 6 F py
9 -0.146532 1 F pz 96 0.146538 4 F pz
Vector 20 Occ=2.000000D+00 E=-4.834055D-01
MO Center= 2.6D-05, -3.5D-06, -5.2D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.227560 5 F px 152 0.227560 6 F px
127 0.192178 5 F px 156 0.192179 6 F px
9 0.168807 1 F pz 96 0.168808 4 F pz
119 0.158479 5 F px 148 0.158479 6 F px
13 0.148791 1 F pz 100 0.148792 4 F pz
Vector 21 Occ=2.000000D+00 E=-4.783137D-01
MO Center= -3.9D-05, -1.2D-05, -1.4D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180768 1 F py 95 0.180762 4 F py
124 -0.180759 5 F py 153 -0.180755 6 F py
12 0.153847 1 F py 99 0.153842 4 F py
128 -0.153840 5 F py 157 -0.153836 6 F py
9 -0.148635 1 F pz 96 -0.148629 4 F pz
Vector 22 Occ=2.000000D+00 E=-4.651860D-01
MO Center= -2.2D-05, -1.9D-05, -2.2D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.147936 1 F pz 96 -0.147931 4 F pz
125 -0.142453 5 F pz 154 0.142451 6 F pz
13 0.128918 1 F pz 100 -0.128914 4 F pz
8 0.121642 1 F py 95 -0.121638 4 F py
129 -0.121838 5 F pz 158 0.121836 6 F pz
Vector 23 Occ=2.000000D+00 E=-4.586879D-01
MO Center= -5.3D-05, -6.0D-06, -6.1D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.224493 5 F px 152 -0.224489 6 F px
9 -0.183832 1 F pz 96 0.183821 4 F pz
127 0.178483 5 F px 156 -0.178480 6 F px
119 0.156864 5 F px 148 -0.156861 6 F px
8 -0.151159 1 F py 13 -0.151655 1 F pz
Vector 24 Occ=2.000000D+00 E=-2.840271D-01
MO Center= 1.8D-06, -1.0D-08, -4.4D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.214427 2 C py 66 0.214428 3 C py
41 0.179836 2 C py 70 0.179837 3 C py
38 -0.176315 2 C pz 67 -0.176317 3 C pz
42 -0.147867 2 C pz 71 -0.147868 3 C pz
33 0.141260 2 C py 62 0.141260 3 C py
Vector 25 Occ=0.000000D+00 E=-1.448723D-02
MO Center= 2.9D-05, -2.5D-05, -3.3D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.996694 2 C s 72 0.996706 3 C s
39 0.611118 2 C s 68 0.611159 3 C s
14 -0.522338 1 F s 101 -0.522354 4 F s
130 -0.522360 5 F s 159 -0.522349 6 F s
46 0.180186 2 C pz 75 -0.180194 3 C pz
Vector 26 Occ=0.000000D+00 E=-7.201571D-03
MO Center= 5.8D-07, 2.5D-05, -1.8D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.436375 2 C py 70 -0.436369 3 C py
42 -0.358780 2 C pz 71 0.358784 3 C pz
37 0.280549 2 C py 66 -0.280549 3 C py
38 -0.230675 2 C pz 67 0.230674 3 C pz
45 0.213511 2 C py 74 -0.213495 3 C py
Vector 27 Occ=0.000000D+00 E= 1.463732D-02
MO Center= -3.0D-05, 1.8D-05, 6.0D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.206294 2 C s 72 -3.206346 3 C s
39 -1.169393 2 C s 68 1.169380 3 C s
46 -1.087871 2 C pz 75 -1.087837 3 C pz
45 -0.894500 2 C py 74 -0.894507 3 C py
44 0.813139 2 C px 73 0.813133 3 C px
Vector 28 Occ=0.000000D+00 E= 2.086925D-02
MO Center= 6.8D-06, 1.9D-06, -3.5D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.558277 1 F s 101 -0.558281 4 F s
130 0.558288 5 F s 159 -0.558286 6 F s
44 0.523375 2 C px 73 0.523383 3 C px
40 0.398025 2 C px 69 0.398027 3 C px
46 0.233553 2 C pz 75 0.233566 3 C pz
Vector 29 Occ=0.000000D+00 E= 5.081929D-02
MO Center= 3.9D-06, 3.9D-06, -2.3D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.525499 2 C py 74 0.525497 3 C py
46 -0.432096 2 C pz 75 -0.432097 3 C pz
41 -0.119719 2 C py 70 -0.119721 3 C py
42 0.098441 2 C pz 71 0.098440 3 C pz
16 -0.061012 1 F py 103 -0.061011 4 F py
Vector 30 Occ=0.000000D+00 E= 7.908589D-02
MO Center= 2.7D-04, -2.9D-04, -3.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.390781 2 C pz 75 -1.391765 3 C pz
45 1.143607 2 C py 74 -1.144416 3 C py
44 -1.039211 2 C px 73 1.039911 3 C px
39 0.710801 2 C s 68 0.710721 3 C s
43 0.331726 2 C s 72 0.326828 3 C s
Vector 31 Occ=0.000000D+00 E= 8.308899D-02
MO Center= 1.2D-04, 4.2D-04, 4.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.016656 2 C s 72 -24.016677 3 C s
46 -4.716931 2 C pz 75 -4.715355 3 C pz
45 -3.878592 2 C py 74 -3.877220 3 C py
44 3.523913 2 C px 73 3.526579 3 C px
35 0.508654 2 C s 64 -0.508605 3 C s
Vector 32 Occ=0.000000D+00 E= 8.325025D-02
MO Center= -3.8D-04, -1.2D-04, -1.5D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.932549 2 C px 73 -2.929025 3 C px
46 1.304449 2 C pz 75 -1.309136 3 C pz
45 1.072628 2 C py 74 -1.076480 3 C py
14 1.066707 1 F s 101 1.066706 4 F s
130 -1.066674 5 F s 159 -1.066704 6 F s
Vector 33 Occ=0.000000D+00 E= 8.800173D-02
MO Center= 6.9D-06, -1.2D-05, -2.1D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.699054 2 C px 73 0.699167 3 C px
14 0.623787 1 F s 101 -0.623815 4 F s
130 0.623793 5 F s 159 -0.623773 6 F s
46 0.312711 2 C pz 75 0.312580 3 C pz
10 -0.292290 1 F s 97 0.292289 4 F s
Vector 34 Occ=0.000000D+00 E= 9.233128D-02
MO Center= 3.2D-06, -5.4D-06, 3.7D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.935584 2 C py 74 -1.935652 3 C py
46 -1.591648 2 C pz 75 1.591566 3 C pz
41 -0.152275 2 C py 70 0.152265 3 C py
42 0.125195 2 C pz 71 -0.125208 3 C pz
16 -0.114481 1 F py 103 0.114480 4 F py
Vector 35 Occ=0.000000D+00 E= 1.329349D-01
MO Center= 1.8D-05, -6.1D-06, -4.9D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.052697 2 C s 68 2.052655 3 C s
43 -0.946441 2 C s 72 -0.949771 3 C s
10 -0.442907 1 F s 97 -0.442926 4 F s
126 -0.442910 5 F s 155 -0.442909 6 F s
46 0.375674 2 C pz 75 -0.376269 3 C pz
Vector 36 Occ=0.000000D+00 E= 1.671552D-01
MO Center= -1.6D-05, 1.8D-05, 2.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.280079 2 C s 72 -46.280028 3 C s
46 -7.847573 2 C pz 75 -7.847567 3 C pz
45 -6.452766 2 C py 74 -6.452746 3 C py
44 5.865715 2 C px 73 5.865722 3 C px
39 -1.429428 2 C s 68 1.429308 3 C s
Vector 37 Occ=0.000000D+00 E= 1.814979D-01
MO Center= 3.4D-06, -1.3D-05, -1.2D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.273965 2 C s 68 2.274064 3 C s
15 -0.842536 1 F px 102 0.842554 4 F px
131 -0.721235 5 F px 160 0.721225 6 F px
14 -0.454404 1 F s 101 -0.454418 4 F s
130 -0.454409 5 F s 159 -0.454398 6 F s
Vector 38 Occ=0.000000D+00 E= 1.997163D-01
MO Center= 8.8D-07, -1.1D-06, -2.4D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.526232 1 F py 103 -0.526231 4 F py
132 0.526230 5 F py 161 -0.526242 6 F py
17 -0.432697 1 F pz 104 0.432705 4 F pz
133 -0.432698 5 F pz 162 0.432687 6 F pz
12 -0.180607 1 F py 99 0.180607 4 F py
Vector 39 Occ=0.000000D+00 E= 2.193231D-01
MO Center= -1.0D-05, 6.7D-06, 1.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.748668 2 C s 68 -5.748634 3 C s
14 -2.308194 1 F s 101 2.308193 4 F s
130 2.308232 5 F s 159 -2.308262 6 F s
15 -1.703341 1 F px 102 -1.703339 4 F px
35 -1.490178 2 C s 64 1.490177 3 C s
Vector 40 Occ=0.000000D+00 E= 2.417690D-01
MO Center= 1.4D-05, 5.2D-06, 1.4D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.127451 1 F s 101 -1.127492 4 F s
130 1.127398 5 F s 159 -1.127479 6 F s
15 1.030812 1 F px 102 1.030825 4 F px
40 1.021906 2 C px 69 1.021895 3 C px
133 0.891019 5 F pz 162 0.891047 6 F pz
Vector 41 Occ=0.000000D+00 E= 2.766324D-01
MO Center= 7.3D-08, 1.7D-05, -1.9D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.261991 2 C s 68 4.262020 3 C s
14 -2.990754 1 F s 101 -2.990762 4 F s
130 -2.990754 5 F s 159 -2.990759 6 F s
43 1.606620 2 C s 72 1.606738 3 C s
15 -0.810660 1 F px 102 0.810646 4 F px
Vector 42 Occ=0.000000D+00 E= 2.787656D-01
MO Center= 2.4D-06, 1.1D-05, -2.2D-06, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.701432 1 F py 103 0.701468 4 F py
132 -0.701567 5 F py 161 -0.701454 6 F py
17 -0.576810 1 F pz 104 -0.576774 4 F pz
133 0.576745 5 F pz 162 0.576901 6 F pz
12 -0.191210 1 F py 99 -0.191209 4 F py
Vector 43 Occ=0.000000D+00 E= 2.887009D-01
MO Center= -3.0D-06, -2.2D-05, 2.0D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.808758 1 F py 103 0.808765 4 F py
132 0.808699 5 F py 161 0.808735 6 F py
17 -0.665022 1 F pz 104 -0.665011 4 F pz
133 -0.665001 5 F pz 162 -0.664961 6 F pz
45 -0.632800 2 C py 74 -0.632779 3 C py
Vector 44 Occ=0.000000D+00 E= 2.970907D-01
MO Center= 2.2D-05, 8.3D-06, 3.1D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.314146 2 C s 72 -9.314146 3 C s
46 -2.640572 2 C pz 75 -2.640538 3 C pz
45 -2.171247 2 C py 74 -2.171215 3 C py
44 1.973927 2 C px 73 1.974006 3 C px
14 1.487925 1 F s 101 -1.487929 4 F s
Vector 45 Occ=0.000000D+00 E= 2.979534D-01
MO Center= 7.5D-06, -1.4D-05, -1.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.357843 5 F px 160 1.357834 6 F px
15 1.237488 1 F px 102 1.237522 4 F px
44 -0.958403 2 C px 73 -0.958459 3 C px
17 0.659467 1 F pz 104 0.659457 4 F pz
16 0.542255 1 F py 103 0.542270 4 F py
Vector 46 Occ=0.000000D+00 E= 3.123249D-01
MO Center= -3.3D-05, 1.2D-05, 2.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.673049 2 C px 73 -3.672965 3 C px
15 -1.795721 1 F px 102 1.795717 4 F px
40 -1.658980 2 C px 69 1.659024 3 C px
46 1.637969 2 C pz 75 -1.637997 3 C pz
45 1.346867 2 C py 74 -1.346910 3 C py
Vector 47 Occ=0.000000D+00 E= 3.319219D-01
MO Center= 2.7D-05, -3.0D-05, -3.9D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.223304 1 F s 101 -3.223320 4 F s
130 3.223186 5 F s 159 -3.223195 6 F s
10 -1.023056 1 F s 97 1.023083 4 F s
126 -1.023039 5 F s 155 1.023010 6 F s
40 0.860998 2 C px 69 0.860943 3 C px
Vector 48 Occ=0.000000D+00 E= 3.343740D-01
MO Center= -1.7D-05, 1.5D-06, 3.0D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.606285 2 C pz 75 -1.606208 3 C pz
45 1.320868 2 C py 74 -1.320797 3 C py
39 -1.198761 2 C s 44 -1.200717 2 C px
68 -1.198710 3 C s 73 1.200751 3 C px
133 0.951118 5 F pz 162 -0.951082 6 F pz
Vector 49 Occ=0.000000D+00 E= 3.393684D-01
MO Center= -4.2D-06, -8.4D-06, -1.1D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.277364 2 C py 74 -2.277352 3 C py
46 -1.872656 2 C pz 75 1.872673 3 C pz
16 -1.032180 1 F py 103 1.032177 4 F py
132 1.032183 5 F py 161 -1.032180 6 F py
17 0.848745 1 F pz 104 -0.848744 4 F pz
Vector 50 Occ=0.000000D+00 E= 3.527329D-01
MO Center= -1.4D-05, 1.9D-05, 2.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.457776 5 F px 160 -1.457803 6 F px
17 -1.068132 1 F pz 104 1.068127 4 F pz
16 -0.878288 1 F py 103 0.878280 4 F py
14 -0.620996 1 F s 101 -0.620876 4 F s
130 0.620889 5 F s 159 0.620956 6 F s
Vector 51 Occ=0.000000D+00 E= 3.968639D-01
MO Center= 2.1D-06, -4.6D-06, 6.5D-06, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.013873 1 F s 101 5.013877 4 F s
130 -5.013585 5 F s 159 -5.013637 6 F s
40 2.863439 2 C px 69 -2.863526 3 C px
15 2.339370 1 F px 102 -2.339363 4 F px
133 -1.753331 5 F pz 162 1.753329 6 F pz
Vector 52 Occ=0.000000D+00 E= 4.062520D-01
MO Center= 1.3D-04, -1.2D-04, -1.5D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.528634 2 C s 68 -10.533129 3 C s
43 7.974335 2 C s 72 -7.974123 3 C s
42 -3.019500 2 C pz 71 -3.019594 3 C pz
41 -2.482826 2 C py 70 -2.482899 3 C py
40 2.257054 2 C px 69 2.256874 3 C px
Vector 53 Occ=0.000000D+00 E= 4.091728D-01
MO Center= -1.2D-04, 1.4D-04, 1.5D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.288652 2 C s 68 10.283951 3 C s
35 -3.357176 2 C s 64 -3.356695 3 C s
53 -1.829161 2 C dxx 82 -1.828855 3 C dxx
14 -1.783218 1 F s 101 -1.782868 4 F s
130 -1.784055 5 F s 159 -1.784430 6 F s
Vector 54 Occ=0.000000D+00 E= 4.206292D-01
MO Center= -1.2D-05, 2.4D-06, -1.4D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.151397 2 C px 73 -2.151520 3 C px
14 2.044511 1 F s 101 2.044416 4 F s
130 -2.044132 5 F s 159 -2.044116 6 F s
40 1.268214 2 C px 69 -1.268373 3 C px
46 0.959473 2 C pz 75 -0.959304 3 C pz
Vector 55 Occ=0.000000D+00 E= 4.562802D-01
MO Center= -9.0D-06, -2.7D-06, -2.0D-06, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.691056 2 C s 72 -41.691053 3 C s
46 -7.088020 2 C pz 75 -7.088022 3 C pz
45 -5.828204 2 C py 74 -5.828197 3 C py
44 5.297986 2 C px 73 5.297980 3 C px
14 -3.595390 1 F s 101 3.595354 4 F s
Vector 56 Occ=0.000000D+00 E= 4.947036D-01
MO Center= 3.7D-06, -6.0D-06, 1.7D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.929241 2 C py 70 0.929237 3 C py
42 -0.764090 2 C pz 71 -0.764103 3 C pz
37 -0.464478 2 C py 66 -0.464479 3 C py
38 0.381921 2 C pz 67 0.381922 3 C pz
16 -0.224978 1 F py 103 -0.224972 4 F py
Vector 57 Occ=0.000000D+00 E= 6.005925D-01
MO Center= 1.5D-05, 1.3D-04, -1.4D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 29.942904 2 C s 68 -29.943101 3 C s
35 -7.162181 2 C s 64 7.162226 3 C s
14 -6.017025 1 F s 101 6.017096 4 F s
130 6.016990 5 F s 159 -6.016962 6 F s
53 -3.715569 2 C dxx 82 3.715589 3 C dxx
Vector 58 Occ=0.000000D+00 E= 6.085097D-01
MO Center= 3.8D-06, -1.5D-04, 1.1D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.061146 2 C py 70 -2.060962 3 C py
42 -1.694699 2 C pz 71 1.694919 3 C pz
16 -0.512639 1 F py 103 0.512530 4 F py
132 0.512417 5 F py 161 -0.512791 6 F py
37 -0.483693 2 C py 66 0.483677 3 C py
Vector 59 Occ=0.000000D+00 E= 6.241805D-01
MO Center= -6.0D-06, 2.0D-05, -1.1D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.069301 2 C s 68 8.068205 3 C s
14 -2.175086 1 F s 101 -2.174922 4 F s
130 -2.174929 5 F s 159 -2.175078 6 F s
42 2.159936 2 C pz 71 -2.160049 3 C pz
41 1.776123 2 C py 70 -1.776221 3 C py
Vector 60 Occ=0.000000D+00 E= 6.351790D-01
MO Center= 1.7D-06, 1.4D-05, -1.3D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.829160 2 C dxy 83 0.829145 3 C dxy
55 -0.681785 2 C dxz 84 -0.681788 3 C dxz
56 0.303886 2 C dyy 58 -0.304181 2 C dzz
85 0.304190 3 C dyy 87 -0.303893 3 C dzz
16 0.142671 1 F py 103 -0.142628 4 F py
Vector 61 Occ=0.000000D+00 E= 6.823344D-01
MO Center= -2.4D-06, -3.2D-06, 1.1D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.491450 2 C dyy 58 0.491412 2 C dzz
85 0.491435 3 C dyy 87 -0.491422 3 C dzz
54 0.446887 2 C dxy 83 -0.446897 3 C dxy
55 -0.367157 2 C dxz 84 0.367179 3 C dxz
57 -0.193756 2 C dyz 86 0.193748 3 C dyz
Vector 62 Occ=0.000000D+00 E= 6.930196D-01
MO Center= -4.7D-06, 1.1D-05, 3.5D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.140358 2 C s 68 -13.140428 3 C s
42 -8.100700 2 C pz 71 -8.100619 3 C pz
41 -6.660914 2 C py 70 -6.660912 3 C py
40 6.038813 2 C px 69 6.038784 3 C px
130 -3.002431 5 F s 159 3.002467 6 F s
Vector 63 Occ=0.000000D+00 E= 6.936224D-01
MO Center= 5.8D-06, -5.7D-06, 1.3D-05, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.084376 1 F s 101 -4.084390 4 F s
130 4.066284 5 F s 159 -4.066376 6 F s
40 3.954054 2 C px 69 3.954042 3 C px
15 1.726867 1 F px 42 1.730209 2 C pz
71 1.730196 3 C pz 102 1.726872 4 F px
Vector 64 Occ=0.000000D+00 E= 8.888460D-01
MO Center= -4.9D-06, 1.9D-06, -1.9D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.996288 2 C s 68 9.996352 3 C s
14 -2.996550 1 F s 101 -2.996500 4 F s
130 -3.001455 5 F s 159 -3.001450 6 F s
35 -2.618269 2 C s 64 -2.618280 3 C s
56 -1.574127 2 C dyy 85 -1.574113 3 C dyy
Vector 65 Occ=0.000000D+00 E= 8.932676D-01
MO Center= 6.2D-06, 3.2D-05, -3.8D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.065199 2 C px 69 -11.065290 3 C px
14 7.452240 1 F s 101 7.452271 4 F s
130 -7.450445 5 F s 159 -7.450459 6 F s
42 4.934125 2 C pz 71 -4.934145 3 C pz
41 4.057223 2 C py 70 -4.057178 3 C py
Vector 66 Occ=0.000000D+00 E= 9.645844D-01
MO Center= 3.5D-06, -3.1D-05, 2.6D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.164209 2 C dxy 83 -1.164223 3 C dxy
55 -0.957360 2 C dxz 84 0.957305 3 C dxz
56 0.426863 2 C dyy 58 -0.426950 2 C dzz
85 -0.426951 3 C dyy 87 0.426904 3 C dzz
57 0.168148 2 C dyz 86 -0.168112 3 C dyz
Vector 67 Occ=0.000000D+00 E= 1.047774D+00
MO Center= -4.2D-08, 1.6D-07, 2.7D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.325015 2 C py 70 -1.321694 3 C py
56 -1.223539 2 C dyy 58 1.225033 2 C dzz
85 -1.224768 3 C dyy 87 1.223197 3 C dzz
54 1.113849 2 C dxy 83 1.111629 3 C dxy
42 -1.086193 2 C pz 71 1.090232 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.048067D+00
MO Center= -6.1D-06, 5.1D-06, 4.8D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.565458 2 C px 69 3.565323 3 C px
10 2.535484 1 F s 14 2.539556 1 F s
97 -2.535455 4 F s 101 -2.539465 4 F s
126 2.535405 5 F s 130 2.539433 5 F s
155 -2.535464 6 F s 159 -2.539613 6 F s
Vector 69 Occ=0.000000D+00 E= 1.059392D+00
MO Center= 5.9D-06, 5.2D-06, -2.0D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.605126 2 C s 68 3.605150 3 C s
35 -2.539834 2 C s 64 -2.539814 3 C s
53 -2.063588 2 C dxx 82 -2.063543 3 C dxx
55 -1.660154 2 C dxz 84 -1.660202 3 C dxz
42 -1.516642 2 C pz 71 1.516694 3 C pz
Vector 70 Occ=0.000000D+00 E= 1.246605D+00
MO Center= 9.2D-05, -8.6D-05, -9.8D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.293358 2 C s 72 7.293298 3 C s
39 6.732289 2 C s 68 -6.732711 3 C s
14 -2.290620 1 F s 101 2.290870 4 F s
130 2.290940 5 F s 159 -2.290805 6 F s
11 -1.914030 1 F px 98 -1.914160 4 F px
Vector 71 Occ=0.000000D+00 E= 1.248942D+00
MO Center= -6.5D-05, 8.6D-05, 1.0D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.310405 2 C s 68 3.309716 3 C s
14 -1.665073 1 F s 101 -1.664833 4 F s
130 -1.664915 5 F s 159 -1.665191 6 F s
10 1.443078 1 F s 97 1.443374 4 F s
126 1.443212 5 F s 155 1.442987 6 F s
Vector 72 Occ=0.000000D+00 E= 1.262815D+00
MO Center= 1.0D-05, -8.3D-07, 1.1D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.699624 1 F py 99 -0.699614 4 F py
128 0.699692 5 F py 157 -0.699643 6 F py
13 -0.575297 1 F pz 100 0.575327 4 F pz
129 -0.575240 5 F pz 158 0.575319 6 F pz
16 -0.329655 1 F py 103 0.329638 4 F py
Vector 73 Occ=0.000000D+00 E= 1.271259D+00
MO Center= 1.8D-05, -1.7D-05, -3.0D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.877198 1 F s 97 -2.877348 4 F s
126 2.877382 5 F s 155 -2.877296 6 F s
14 -2.277668 1 F s 101 2.277549 4 F s
130 -2.277490 5 F s 159 2.277568 6 F s
6 -0.968189 1 F s 93 0.968201 4 F s
Vector 74 Occ=0.000000D+00 E= 1.286205D+00
MO Center= 6.7D-06, 7.6D-06, 1.3D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.879494 2 C dxx 82 1.879519 3 C dxx
57 -1.844095 2 C dyz 86 -1.844074 3 C dyz
55 -1.676321 2 C dxz 84 -1.676353 3 C dxz
127 1.591107 5 F px 156 -1.591119 6 F px
40 -1.570586 2 C px 69 1.570592 3 C px
Vector 75 Occ=0.000000D+00 E= 1.297284D+00
MO Center= 4.0D-06, 6.1D-06, -1.2D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.753074 2 C s 72 -17.753068 3 C s
39 8.052887 2 C s 68 -8.052798 3 C s
42 -4.256473 2 C pz 71 -4.256428 3 C pz
41 -3.499936 2 C py 70 -3.499900 3 C py
10 3.201934 1 F s 97 -3.202019 4 F s
Vector 76 Occ=0.000000D+00 E= 1.309446D+00
MO Center= -4.3D-06, -2.4D-06, -6.1D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.386255 2 C s 68 9.386596 3 C s
10 -2.494016 1 F s 97 -2.493945 4 F s
126 -2.494084 5 F s 155 -2.494063 6 F s
56 -2.066017 2 C dyy 58 -2.056366 2 C dzz
85 -2.066063 3 C dyy 87 -2.056413 3 C dzz
Vector 77 Occ=0.000000D+00 E= 1.317330D+00
MO Center= 1.7D-05, -3.9D-07, 1.3D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.807223 1 F py 99 0.807249 4 F py
128 -0.807279 5 F py 157 -0.807300 6 F py
13 -0.663759 1 F pz 100 -0.663756 4 F pz
129 0.663802 5 F pz 158 0.663805 6 F pz
54 0.603688 2 C dxy 83 -0.603701 3 C dxy
Vector 78 Occ=0.000000D+00 E= 1.332033D+00
MO Center= -1.2D-05, -5.6D-06, -1.7D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.754086 1 F py 99 0.754080 4 F py
128 0.754022 5 F py 157 0.754015 6 F py
13 -0.620058 1 F pz 100 -0.620047 4 F pz
129 -0.620022 5 F pz 158 -0.620018 6 F pz
16 -0.506637 1 F py 103 -0.506636 4 F py
Vector 79 Occ=0.000000D+00 E= 1.348585D+00
MO Center= -4.4D-05, -2.5D-06, -1.3D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.681110 1 F s 97 3.681120 4 F s
126 -3.681079 5 F s 155 -3.681127 6 F s
44 -1.913796 2 C px 73 1.913941 3 C px
14 -1.644426 1 F s 101 -1.644686 4 F s
130 1.644451 5 F s 159 1.644724 6 F s
Vector 80 Occ=0.000000D+00 E= 1.350535D+00
MO Center= 3.5D-05, 1.9D-05, 1.9D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 25.297812 2 C s 68 -25.297654 3 C s
43 -8.106756 2 C s 72 8.106751 3 C s
35 -5.783390 2 C s 64 5.783364 3 C s
56 -4.221076 2 C dyy 85 4.221060 3 C dyy
58 -3.990713 2 C dzz 87 3.990694 3 C dzz
Vector 81 Occ=0.000000D+00 E= 1.370626D+00
MO Center= -1.6D-05, -4.3D-06, -1.0D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.013521 2 C py 74 -1.013503 3 C py
46 -0.833383 2 C pz 75 0.833405 3 C pz
12 0.763837 1 F py 99 -0.763848 4 F py
128 -0.763846 5 F py 157 0.763836 6 F py
13 -0.628110 1 F pz 100 0.628071 4 F pz
Vector 82 Occ=0.000000D+00 E= 1.376975D+00
MO Center= 2.9D-06, 6.3D-07, 7.6D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.136388 1 F s 97 -1.136524 4 F s
126 1.135834 5 F s 155 -1.135632 6 F s
127 -0.885204 5 F px 156 -0.885249 6 F px
131 0.804702 5 F px 160 0.804720 6 F px
40 0.708687 2 C px 69 0.708814 3 C px
Vector 83 Occ=0.000000D+00 E= 1.396287D+00
MO Center= -4.6D-04, 4.9D-04, 6.0D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.961886 2 C s 68 1.968606 3 C s
127 1.046166 5 F px 156 -1.047092 6 F px
13 0.882440 1 F pz 58 -0.882673 2 C dzz
87 -0.881965 3 C dzz 100 -0.882066 4 F pz
56 -0.830613 2 C dyy 85 -0.830259 3 C dyy
Vector 84 Occ=0.000000D+00 E= 1.397434D+00
MO Center= 4.5D-04, -5.1D-04, -6.1D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.486545 2 C s 68 -8.484900 3 C s
10 -3.145133 1 F s 97 3.145480 4 F s
126 3.145981 5 F s 155 -3.145373 6 F s
42 -2.224489 2 C pz 71 -2.224317 3 C pz
57 2.193827 2 C dyz 86 -2.194082 3 C dyz
Vector 85 Occ=0.000000D+00 E= 1.414305D+00
MO Center= -3.8D-05, 2.7D-05, 2.9D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.686207 2 C px 69 -3.685890 3 C px
10 2.893848 1 F s 97 2.893715 4 F s
126 -2.893809 5 F s 155 -2.894080 6 F s
42 1.643694 2 C pz 71 -1.643923 3 C pz
14 1.565715 1 F s 101 1.565698 4 F s
Vector 86 Occ=0.000000D+00 E= 1.439465D+00
MO Center= 4.3D-05, -3.1D-05, -3.7D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.796198 1 F s 97 -1.796543 4 F s
126 1.796348 5 F s 155 -1.796135 6 F s
11 0.975396 1 F px 98 0.975572 4 F px
129 0.871128 5 F pz 158 0.871031 6 F pz
40 0.754003 2 C px 69 0.754432 3 C px
Vector 87 Occ=0.000000D+00 E= 1.468588D+00
MO Center= -2.3D-05, 1.4D-05, 1.2D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.756170 2 C s 72 -11.756154 3 C s
42 5.546372 2 C pz 71 5.546425 3 C pz
41 4.560573 2 C py 70 4.560639 3 C py
14 -4.291020 1 F s 101 4.290920 4 F s
130 4.290894 5 F s 159 -4.291018 6 F s
Vector 88 Occ=0.000000D+00 E= 1.479546D+00
MO Center= -6.6D-06, -1.1D-05, -1.4D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.344486 1 F s 97 3.344641 4 F s
126 3.344539 5 F s 155 3.344363 6 F s
39 2.336935 2 C s 68 2.336839 3 C s
53 -1.749264 2 C dxx 82 -1.749541 3 C dxx
11 1.504902 1 F px 98 -1.504872 4 F px
Vector 89 Occ=0.000000D+00 E= 1.630609D+00
MO Center= -9.3D-06, 1.2D-05, 9.7D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.743906 2 C px 69 -3.743920 3 C px
42 1.669629 2 C pz 71 -1.669594 3 C pz
10 1.533882 1 F s 14 1.536581 1 F s
97 1.533851 4 F s 101 1.536571 4 F s
126 -1.533892 5 F s 130 -1.536602 5 F s
Vector 90 Occ=0.000000D+00 E= 1.766161D+00
MO Center= -2.3D-06, 5.3D-06, -7.5D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.436191 2 C s 68 -9.436222 3 C s
53 -4.934736 2 C dxx 82 4.934776 3 C dxx
35 -4.460725 2 C s 64 4.460718 3 C s
43 4.243696 2 C s 72 -4.243698 3 C s
10 3.541029 1 F s 97 -3.541068 4 F s
Vector 91 Occ=0.000000D+00 E= 1.922154D+00
MO Center= 4.1D-05, -3.2D-05, -3.8D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.663806 5 F dxy 170 0.663787 6 F dxy
142 -0.545842 5 F dxz 171 -0.545814 6 F dxz
27 0.368464 1 F dyy 29 -0.368467 1 F dzz
114 0.368494 4 F dyy 116 -0.368494 4 F dzz
25 0.322739 1 F dxy 112 0.322741 4 F dxy
Vector 92 Occ=0.000000D+00 E= 1.928001D+00
MO Center= -3.1D-05, 3.6D-05, 4.6D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.646716 5 F dxy 170 -0.646757 6 F dxy
142 -0.531782 5 F dxz 171 0.531804 6 F dxz
27 -0.406840 1 F dyy 29 0.406835 1 F dzz
114 0.406821 4 F dyy 116 -0.406821 4 F dzz
25 -0.183952 1 F dxy 112 0.183942 4 F dxy
Vector 93 Occ=0.000000D+00 E= 1.946798D+00
MO Center= -1.2D-06, -1.1D-05, -1.2D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.364705 5 F dyy 145 -0.364719 5 F dzz
172 -0.364699 6 F dyy 174 0.364716 6 F dzz
27 -0.360300 1 F dyy 29 0.360306 1 F dzz
114 0.360300 4 F dyy 116 -0.360300 4 F dzz
25 0.335569 1 F dxy 112 -0.335571 4 F dxy
Vector 94 Occ=0.000000D+00 E= 1.951209D+00
MO Center= -9.3D-06, 6.5D-06, 9.3D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.760956 1 F dyz 115 -0.760954 4 F dyz
144 0.498096 5 F dyz 173 -0.498087 6 F dyz
140 0.415268 5 F dxx 169 -0.415273 6 F dxx
40 -0.276625 2 C px 69 -0.276692 3 C px
36 0.245433 2 C px 65 0.245425 3 C px
Vector 95 Occ=0.000000D+00 E= 1.991129D+00
MO Center= -1.1D-05, 2.7D-06, 5.7D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.590228 2 C py 70 -0.590286 3 C py
42 -0.485397 2 C pz 71 0.485328 3 C pz
25 -0.441062 1 F dxy 112 -0.441056 4 F dxy
143 0.387951 5 F dyy 145 -0.387953 5 F dzz
172 0.387951 6 F dyy 174 -0.387949 6 F dzz
Vector 96 Occ=0.000000D+00 E= 2.131444D+00
MO Center= 1.7D-04, 6.1D-05, 7.0D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.847821 2 C px 69 -4.847834 3 C px
10 2.267780 1 F s 97 2.267476 4 F s
126 -2.267805 5 F s 155 -2.267474 6 F s
42 2.161915 2 C pz 71 -2.161917 3 C pz
14 2.086259 1 F s 101 2.086359 4 F s
Vector 97 Occ=0.000000D+00 E= 2.135555D+00
MO Center= -1.4D-04, -1.0D-04, -1.2D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.421315 2 C s 68 -3.421449 3 C s
53 -2.129882 2 C dxx 82 2.129959 3 C dxx
43 -2.042469 2 C s 72 2.042459 3 C s
35 -1.820972 2 C s 64 1.820975 3 C s
58 -1.395698 2 C dzz 87 1.395696 3 C dzz
Vector 98 Occ=0.000000D+00 E= 2.168371D+00
MO Center= 7.4D-06, -4.3D-06, -1.8D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.525771 1 F dxy 112 -0.525769 4 F dxy
141 0.522352 5 F dxy 170 -0.522288 6 F dxy
26 -0.432314 1 F dxz 113 0.432327 4 F dxz
142 -0.429516 5 F dxz 171 0.429561 6 F dxz
33 -0.345362 2 C py 62 -0.345363 3 C py
Vector 99 Occ=0.000000D+00 E= 2.192053D+00
MO Center= -1.9D-05, 3.3D-05, 5.2D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.846141 2 C s 68 1.845907 3 C s
10 0.858736 1 F s 97 0.858661 4 F s
126 0.858718 5 F s 155 0.858853 6 F s
28 0.771242 1 F dyz 115 0.771197 4 F dyz
53 -0.722136 2 C dxx 82 -0.721969 3 C dxx
Vector 100 Occ=0.000000D+00 E= 2.206392D+00
MO Center= -1.5D-05, 4.2D-06, -9.4D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.708493 1 F s 97 -0.708401 4 F s
126 0.708522 5 F s 155 -0.708551 6 F s
26 -0.626765 1 F dxz 113 0.626699 4 F dxz
40 0.594586 2 C px 69 0.594460 3 C px
144 0.575773 5 F dyz 173 -0.575719 6 F dyz
Vector 101 Occ=0.000000D+00 E= 2.238264D+00
MO Center= -3.9D-06, -7.4D-06, 7.8D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.645914 1 F dxy 112 0.645858 4 F dxy
54 0.572133 2 C dxy 83 0.572139 3 C dxy
26 -0.531051 1 F dxz 113 -0.531118 4 F dxz
55 -0.470437 2 C dxz 84 -0.470424 3 C dxz
143 0.462031 5 F dyy 145 -0.462037 5 F dzz
Vector 102 Occ=0.000000D+00 E= 2.383499D+00
MO Center= -6.6D-06, 6.4D-06, 6.7D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.744813 2 C dyy 58 -0.744809 2 C dzz
85 0.744801 3 C dyy 87 -0.744818 3 C dzz
141 0.703556 5 F dxy 170 0.703562 6 F dxy
54 -0.677055 2 C dxy 83 -0.677026 3 C dxy
142 -0.578512 5 F dxz 171 -0.578515 6 F dxz
Vector 103 Occ=0.000000D+00 E= 2.507767D+00
MO Center= 8.7D-06, -2.1D-05, -2.7D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.682643 2 C px 69 1.682842 3 C px
14 1.380156 1 F s 101 -1.380267 4 F s
130 1.380333 5 F s 159 -1.380198 6 F s
10 1.251016 1 F s 97 -1.251034 4 F s
126 1.250934 5 F s 155 -1.250838 6 F s
Vector 104 Occ=0.000000D+00 E= 2.606787D+00
MO Center= -1.9D-05, 2.3D-05, 2.1D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.798443 2 C px 69 -3.798379 3 C px
14 2.217669 1 F s 101 2.217608 4 F s
130 -2.217561 5 F s 159 -2.217662 6 F s
42 1.693871 2 C pz 71 -1.693801 3 C pz
10 1.412110 1 F s 97 1.411987 4 F s
Vector 105 Occ=0.000000D+00 E= 2.669900D+00
MO Center= 3.1D-06, -5.6D-06, -1.3D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.347653 2 C dxy 83 -1.347717 3 C dxy
55 -1.108183 2 C dxz 84 1.108124 3 C dxz
25 0.798107 1 F dxy 112 -0.798114 4 F dxy
26 -0.656265 1 F dxz 113 0.656269 4 F dxz
143 -0.503648 5 F dyy 145 0.503641 5 F dzz
Vector 106 Occ=0.000000D+00 E= 2.695987D+00
MO Center= 1.7D-05, -4.9D-06, -6.4D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.407283 2 C s 68 2.407328 3 C s
10 -2.035221 1 F s 97 -2.035342 4 F s
126 -2.035496 5 F s 155 -2.035472 6 F s
11 -1.130852 1 F px 98 1.130921 4 F px
42 1.002697 2 C pz 71 -1.002612 3 C pz
Vector 107 Occ=0.000000D+00 E= 2.715309D+00
MO Center= -1.8D-06, 4.7D-06, 4.3D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.836988 2 C py 66 0.836993 3 C py
38 -0.688217 2 C pz 67 -0.688227 3 C pz
33 -0.607492 2 C py 62 -0.607481 3 C py
34 0.499502 2 C pz 63 0.499526 3 C pz
25 -0.364102 1 F dxy 112 0.364079 4 F dxy
Vector 108 Occ=0.000000D+00 E= 2.887791D+00
MO Center= 2.8D-06, -9.8D-07, -6.6D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.068016 2 C py 66 -1.068011 3 C py
38 -0.878133 2 C pz 67 0.878133 3 C pz
33 -0.707699 2 C py 62 0.707700 3 C py
34 0.581915 2 C pz 63 -0.581911 3 C pz
41 -0.572403 2 C py 70 0.572419 3 C py
Vector 109 Occ=0.000000D+00 E= 2.896863D+00
MO Center= 1.8D-03, -2.0D-03, -2.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.426061 2 C dxz 84 1.428220 3 C dxz
54 1.172662 2 C dxy 83 1.174410 3 C dxy
26 0.836057 1 F dxz 113 0.838127 4 F dxz
86 -0.757625 3 C dyz 57 -0.749451 2 C dyz
25 0.687410 1 F dxy 112 0.689113 4 F dxy
Vector 110 Occ=0.000000D+00 E= 2.899668D+00
MO Center= -1.8D-03, 2.0D-03, 2.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.502572 1 F s 97 -2.503458 4 F s
126 -2.503544 5 F s 155 2.502713 6 F s
35 -2.479925 2 C s 64 2.482398 3 C s
39 -2.297873 2 C s 68 2.298483 3 C s
57 -2.188323 2 C dyz 86 2.185480 3 C dyz
Vector 111 Occ=0.000000D+00 E= 3.046198D+00
MO Center= -1.5D-07, 4.0D-06, 2.5D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.560146 2 C dyy 52 -0.560143 2 C dzz
79 -0.560150 3 C dyy 81 0.560156 3 C dzz
48 -0.509213 2 C dxy 77 0.509175 3 C dxy
49 0.418674 2 C dxz 78 -0.418707 3 C dxz
56 -0.303086 2 C dyy 58 0.303100 2 C dzz
Vector 112 Occ=0.000000D+00 E= 3.051884D+00
MO Center= -9.6D-07, 3.6D-06, 1.2D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.809644 2 C s 68 3.809634 3 C s
35 -1.553808 2 C s 64 -1.553831 3 C s
57 1.430658 2 C dyz 86 1.430645 3 C dyz
55 -1.356063 2 C dxz 84 -1.356015 3 C dxz
54 -1.115036 2 C dxy 83 -1.115013 3 C dxy
Vector 113 Occ=0.000000D+00 E= 3.113844D+00
MO Center= -1.7D-06, 1.0D-05, 1.2D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.036960 2 C s 72 -6.036965 3 C s
10 4.791081 1 F s 97 -4.791084 4 F s
126 -4.791068 5 F s 155 4.791122 6 F s
53 -4.542455 2 C dxx 82 4.542455 3 C dxx
55 -3.037029 2 C dxz 84 3.037022 3 C dxz
Vector 114 Occ=0.000000D+00 E= 3.204860D+00
MO Center= 3.9D-06, 1.4D-06, -2.0D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.921758 2 C dxy 77 0.921766 3 C dxy
49 -0.757913 2 C dxz 78 -0.757920 3 C dxz
54 -0.406624 2 C dxy 83 -0.406621 3 C dxy
50 0.338001 2 C dyy 52 -0.337984 2 C dzz
79 0.337995 3 C dyy 81 -0.337985 3 C dzz
Vector 115 Occ=0.000000D+00 E= 3.210968D+00
MO Center= 2.1D-06, 5.0D-06, 2.6D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.740167 2 C dxx 82 3.740200 3 C dxx
57 -3.669575 2 C dyz 86 -3.669475 3 C dyz
55 -3.335675 2 C dxz 84 -3.335639 3 C dxz
10 -2.737559 1 F s 54 -2.742607 2 C dxy
83 -2.742617 3 C dxy 97 -2.737590 4 F s
Vector 116 Occ=0.000000D+00 E= 3.239451D+00
MO Center= 4.4D-06, 4.1D-06, 5.8D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.948181 2 C s 68 0.948130 3 C s
55 0.937163 2 C dxz 84 0.937275 3 C dxz
54 0.770611 2 C dxy 83 0.770681 3 C dxy
53 0.674710 2 C dxx 82 0.674775 3 C dxx
10 -0.606652 1 F s 97 -0.606712 4 F s
Vector 117 Occ=0.000000D+00 E= 3.317968D+00
MO Center= 6.4D-07, -3.1D-06, -8.9D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.672334 2 C px 65 1.672342 3 C px
10 1.285877 1 F s 97 -1.285972 4 F s
126 1.286338 5 F s 155 -1.286290 6 F s
53 -1.082895 2 C dxx 82 1.083026 3 C dxx
57 1.062765 2 C dyz 86 -1.062855 3 C dyz
Vector 118 Occ=0.000000D+00 E= 3.343830D+00
MO Center= 7.7D-07, 3.1D-06, 9.3D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.973634 2 C dxy 54 -0.969170 2 C dxy
77 -0.973629 3 C dxy 83 0.969170 3 C dxy
49 -0.800569 2 C dxz 55 0.796832 2 C dxz
78 0.800566 3 C dxz 84 -0.796832 3 C dxz
50 0.357024 2 C dyy 52 -0.357010 2 C dzz
Vector 119 Occ=0.000000D+00 E= 3.507996D+00
MO Center= 3.0D-06, -7.6D-07, -3.8D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.921435 2 C px 69 -1.921393 3 C px
53 1.911462 2 C dxx 82 1.911458 3 C dxx
57 -1.875473 2 C dyz 86 -1.875507 3 C dyz
55 -1.704890 2 C dxz 84 -1.704886 3 C dxz
36 -1.541507 2 C px 65 1.541521 3 C px
Vector 120 Occ=0.000000D+00 E= 3.535759D+00
MO Center= 1.4D-06, 2.4D-06, -9.1D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.635420 2 C dyy 58 0.635423 2 C dzz
85 -0.635425 3 C dyy 87 0.635419 3 C dzz
41 0.630668 2 C py 70 -0.630654 3 C py
50 0.624336 2 C dyy 52 -0.624338 2 C dzz
79 0.624337 3 C dyy 81 -0.624334 3 C dzz
Vector 121 Occ=0.000000D+00 E= 3.599025D+00
MO Center= 5.5D-06, -1.5D-06, -6.3D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.918628 2 C s 68 -5.918650 3 C s
42 -4.267789 2 C pz 71 -4.267767 3 C pz
43 3.992879 2 C s 72 -3.992884 3 C s
41 -3.509238 2 C py 70 -3.509235 3 C py
40 3.189965 2 C px 69 3.189982 3 C px
Vector 122 Occ=0.000000D+00 E= 3.727479D+00
MO Center= -2.3D-05, 1.7D-05, 1.9D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.554547 1 F s 97 3.554418 4 F s
126 3.554352 5 F s 155 3.554442 6 F s
39 2.632277 2 C s 68 2.631917 3 C s
35 -2.090653 2 C s 64 -2.090523 3 C s
53 -1.437474 2 C dxx 82 -1.437424 3 C dxx
Vector 123 Occ=0.000000D+00 E= 3.760901D+00
MO Center= 1.4D-05, -1.4D-05, -2.1D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.873562 2 C s 68 -6.873652 3 C s
35 -2.895816 2 C s 64 2.895886 3 C s
56 -1.747549 2 C dyy 85 1.747602 3 C dyy
58 -1.676971 2 C dzz 87 1.677021 3 C dzz
14 -1.578335 1 F s 101 1.578360 4 F s
Vector 124 Occ=0.000000D+00 E= 3.822929D+00
MO Center= 1.4D-05, -4.3D-06, -6.3D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.076508 1 F s 97 -3.076609 4 F s
126 3.076571 5 F s 155 -3.076582 6 F s
14 -1.019842 1 F s 101 1.019854 4 F s
130 -1.019763 5 F s 159 1.019779 6 F s
27 -1.013093 1 F dyy 114 1.013117 4 F dyy
Vector 125 Occ=0.000000D+00 E= 4.060812D+00
MO Center= -4.8D-06, 1.3D-05, 1.5D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.426844 1 F s 97 4.426786 4 F s
126 -4.427135 5 F s 155 -4.427260 6 F s
40 3.223594 2 C px 69 -3.223595 3 C px
36 1.433517 2 C px 42 1.437599 2 C pz
65 -1.433513 3 C px 71 -1.437583 3 C pz
Vector 126 Occ=0.000000D+00 E= 4.092624D+00
MO Center= 2.1D-05, -2.0D-05, -2.3D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.234822 1 F s 97 3.234963 4 F s
126 3.234597 5 F s 155 3.234472 6 F s
39 -1.556475 2 C s 68 -1.556571 3 C s
24 -1.084924 1 F dxx 111 -1.084959 4 F dxx
145 -0.993135 5 F dzz 174 -0.993105 6 F dzz
Vector 127 Occ=0.000000D+00 E= 4.147952D+00
MO Center= -2.5D-05, 1.9D-05, 2.4D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.402795 2 C s 72 -8.402782 3 C s
10 4.029995 1 F s 97 -4.029858 4 F s
126 -4.029741 5 F s 155 4.029817 6 F s
39 -1.936965 2 C s 68 1.936901 3 C s
14 -1.644139 1 F s 101 1.644123 4 F s
Vector 128 Occ=0.000000D+00 E= 4.184923D+00
MO Center= 4.6D-06, -7.8D-06, -9.1D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.742659 1 F s 97 -1.742734 4 F s
126 1.743046 5 F s 155 -1.742916 6 F s
24 -1.121640 1 F dxx 111 1.121655 4 F dxx
36 -0.929765 2 C px 65 -0.929756 3 C px
145 -0.838747 5 F dzz 174 0.838724 6 F dzz
Vector 129 Occ=0.000000D+00 E= 4.367274D+00
MO Center= -2.7D-06, 4.6D-06, 4.8D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.300475 1 F s 97 2.300488 4 F s
126 -2.300462 5 F s 155 -2.300446 6 F s
36 -1.068155 2 C px 65 1.068146 3 C px
24 -1.011737 1 F dxx 53 -1.007461 2 C dxx
82 -1.007467 3 C dxx 111 -1.011733 4 F dxx
Vector 130 Occ=0.000000D+00 E= 4.651133D+00
MO Center= 1.1D-06, 2.5D-07, -2.3D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.552735 2 C s 68 -3.552734 3 C s
35 -1.972954 2 C s 64 1.972963 3 C s
38 1.900432 2 C pz 67 1.900425 3 C pz
37 1.562655 2 C py 66 1.562654 3 C py
36 -1.420479 2 C px 65 -1.420480 3 C px
Vector 131 Occ=0.000000D+00 E= 6.215283D+00
MO Center= 5.3D-05, 1.8D-06, 3.8D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.587580 1 F py 95 -0.587612 4 F py
124 0.587606 5 F py 153 -0.587621 6 F py
4 -0.486083 1 F py 91 0.486110 4 F py
120 -0.486105 5 F py 149 0.486117 6 F py
9 -0.483147 1 F pz 96 0.483178 4 F pz
Vector 132 Occ=0.000000D+00 E= 6.240574D+00
MO Center= 2.3D-05, 2.5D-05, 3.2D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.593562 1 F py 95 0.593576 4 F py
124 -0.593725 5 F py 153 -0.593758 6 F py
4 -0.486472 1 F py 9 -0.488075 1 F pz
91 -0.486483 4 F py 96 -0.488079 4 F pz
120 0.486605 5 F py 125 0.488206 5 F pz
Vector 133 Occ=0.000000D+00 E= 6.252709D+00
MO Center= -4.6D-05, -1.2D-05, -1.3D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.597686 1 F py 95 0.597661 4 F py
124 0.597510 5 F py 153 0.597490 6 F py
9 -0.491455 1 F pz 96 -0.491430 4 F pz
125 -0.491315 5 F pz 154 -0.491297 6 F pz
4 -0.487334 1 F py 91 -0.487313 4 F py
Vector 134 Occ=0.000000D+00 E= 6.277550D+00
MO Center= 9.1D-05, 3.2D-05, 4.0D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.749036 5 F px 152 -0.749098 6 F px
39 0.682260 2 C s 68 0.682274 3 C s
119 -0.602997 5 F px 148 0.603047 6 F px
9 0.591928 1 F pz 96 -0.591993 4 F pz
127 -0.551662 5 F px 156 0.551705 6 F px
Vector 135 Occ=0.000000D+00 E= 6.286664D+00
MO Center= -8.8D-05, -4.0D-05, -4.7D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.691869 5 F px 152 0.691801 6 F px
9 0.605695 1 F pz 96 0.605564 4 F pz
119 -0.559180 5 F px 148 -0.559125 6 F px
8 0.497958 1 F py 95 0.498015 4 F py
5 -0.486992 1 F pz 92 -0.486887 4 F pz
Vector 136 Occ=0.000000D+00 E= 6.289400D+00
MO Center= -3.2D-05, -1.7D-05, -2.0D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.603950 1 F py 95 -0.603853 4 F py
124 -0.603918 5 F py 153 0.603857 6 F py
9 -0.496541 1 F pz 96 0.496624 4 F pz
125 0.496552 5 F pz 154 -0.496579 6 F pz
4 -0.487694 1 F py 91 0.487616 4 F py
Vector 137 Occ=0.000000D+00 E= 6.373607D+00
MO Center= 1.3D-03, 4.8D-04, 5.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.162499 2 C s 72 -5.162502 3 C s
14 -0.982372 1 F s 101 0.981981 4 F s
130 0.982401 5 F s 159 -0.981998 6 F s
42 0.935954 2 C pz 71 0.936260 3 C pz
46 -0.924092 2 C pz 75 -0.923994 3 C pz
Vector 138 Occ=0.000000D+00 E= 6.375637D+00
MO Center= -1.3D-03, -4.8D-04, -5.8D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.673861 5 F px 152 -0.672816 6 F px
9 -0.609606 1 F pz 96 0.608777 4 F pz
10 -0.543992 1 F s 97 -0.544344 4 F s
126 0.543915 5 F s 155 0.544260 6 F s
119 -0.533406 5 F px 148 0.532583 6 F px
Vector 139 Occ=0.000000D+00 E= 6.398148D+00
MO Center= -3.1D-06, -5.4D-06, -5.6D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.823719 2 C s 68 0.823733 3 C s
7 0.780220 1 F px 94 -0.780210 4 F px
10 -0.774932 1 F s 97 -0.774906 4 F s
126 -0.774967 5 F s 155 -0.775000 6 F s
11 -0.714522 1 F px 98 0.714499 4 F px
Vector 140 Occ=0.000000D+00 E= 6.702526D+00
MO Center= -2.2D-05, -3.2D-06, -4.4D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.161243 2 C dxz 84 -1.161249 3 C dxz
38 0.979433 2 C pz 67 0.979427 3 C pz
54 0.954854 2 C dxy 83 -0.954857 3 C dxy
42 0.840750 2 C pz 71 0.840722 3 C pz
7 -0.813966 1 F px 94 -0.813944 4 F px
Vector 141 Occ=0.000000D+00 E= 6.737376D+00
MO Center= 4.1D-05, -3.8D-05, -4.7D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.847198 1 F px 94 0.847253 4 F px
3 -0.624611 1 F px 90 -0.624651 4 F px
36 0.593082 2 C px 65 0.593105 3 C px
125 0.583089 5 F pz 154 0.583061 6 F pz
124 0.479457 5 F py 153 0.479436 6 F py
Vector 142 Occ=0.000000D+00 E= 6.873262D+00
MO Center= -1.9D-05, 4.5D-05, 5.5D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.607154 2 C px 69 -2.607131 3 C px
14 1.464475 1 F s 101 1.464452 4 F s
130 -1.464486 5 F s 159 -1.464516 6 F s
42 1.162666 2 C pz 71 -1.162668 3 C pz
41 0.956032 2 C py 70 -0.956023 3 C py
Vector 143 Occ=0.000000D+00 E= 8.441140D+00
MO Center= 2.9D-06, -1.9D-07, -4.3D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.681366 2 C s 64 4.681390 3 C s
39 4.241750 2 C s 68 4.241766 3 C s
47 -2.202267 2 C dxx 76 -2.202278 3 C dxx
50 -2.183495 2 C dyy 52 -2.182012 2 C dzz
79 -2.183505 3 C dyy 81 -2.182022 3 C dzz
Vector 144 Occ=0.000000D+00 E= 8.821247D+00
MO Center= 6.9D-07, 2.8D-06, -7.7D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.196011 2 C s 68 -8.195974 3 C s
35 3.702276 2 C s 64 -3.702258 3 C s
53 -2.451675 2 C dxx 82 2.451667 3 C dxx
56 -2.295898 2 C dyy 58 -2.304750 2 C dzz
85 2.295883 3 C dyy 87 2.304734 3 C dzz
Vector 145 Occ=0.000000D+00 E= 8.962951D+00
MO Center= 5.1D-05, -3.9D-05, -4.6D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.725167 5 F dxy 164 -0.725139 6 F dxy
136 -0.596293 5 F dxz 165 0.596257 6 F dxz
21 -0.462919 1 F dyy 23 0.462917 1 F dzz
108 0.462951 4 F dyy 110 -0.462952 4 F dzz
141 -0.337627 5 F dxy 170 0.337614 6 F dxy
Vector 146 Occ=0.000000D+00 E= 8.970701D+00
MO Center= 1.2D-05, 6.2D-05, 7.6D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.741092 5 F dxy 164 0.741173 6 F dxy
136 -0.609387 5 F dxz 165 -0.609445 6 F dxz
21 0.450042 1 F dyy 23 -0.450042 1 F dzz
108 0.450045 4 F dyy 110 -0.450048 4 F dzz
141 -0.347263 5 F dxy 170 -0.347302 6 F dxy
Vector 147 Occ=0.000000D+00 E= 8.991795D+00
MO Center= -4.1D-05, -2.4D-05, -2.8D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.459846 5 F dxy 164 -0.459799 6 F dxy
21 0.442738 1 F dyy 23 -0.442737 1 F dzz
108 -0.442714 4 F dyy 110 0.442708 4 F dzz
136 -0.378109 5 F dxz 137 -0.379523 5 F dyy
139 0.379527 5 F dzz 165 0.378065 6 F dxz
Vector 148 Occ=0.000000D+00 E= 9.012037D+00
MO Center= 3.3D-05, -2.2D-05, -2.6D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.832479 1 F dyz 109 -0.832529 4 F dyz
134 0.515599 5 F dxx 163 -0.515589 6 F dxx
28 -0.402245 1 F dyz 115 0.402270 4 F dyz
20 0.369319 1 F dxz 107 -0.369320 4 F dxz
138 0.363257 5 F dyz 167 -0.363235 6 F dyz
Vector 149 Occ=0.000000D+00 E= 9.038136D+00
MO Center= -1.7D-05, 2.2D-06, 3.9D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -0.415898 1 F dyy 23 0.415902 1 F dzz
108 -0.415893 4 F dyy 110 0.415892 4 F dzz
137 -0.416121 5 F dyy 139 0.416102 5 F dzz
166 -0.416107 6 F dyy 168 0.416108 6 F dzz
19 0.378431 1 F dxy 106 0.378422 4 F dxy
Vector 150 Occ=0.000000D+00 E= 9.050340D+00
MO Center= 1.5D-04, 9.1D-05, 1.1D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.125685 2 C px 69 -1.125681 3 C px
22 0.921871 1 F dyz 109 0.922015 4 F dyz
10 0.614403 1 F s 97 0.614363 4 F s
126 -0.614400 5 F s 155 -0.614366 6 F s
138 -0.540092 5 F dyz 167 -0.540215 6 F dyz
Vector 151 Occ=0.000000D+00 E= 9.057988D+00
MO Center= -1.6D-04, -8.2D-05, -9.8D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.945717 1 F dyz 109 -0.945573 4 F dyz
35 0.806768 2 C s 64 -0.806759 3 C s
138 -0.579196 5 F dyz 167 0.579067 6 F dyz
43 0.547905 2 C s 72 -0.547904 3 C s
28 -0.477856 1 F dyz 115 0.477784 4 F dyz
Vector 152 Occ=0.000000D+00 E= 9.097459D+00
MO Center= -2.0D-05, 1.7D-05, 2.2D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.936624 1 F dyz 109 0.936597 4 F dyz
35 -0.614393 2 C s 64 -0.614397 3 C s
138 0.530605 5 F dyz 167 0.530619 6 F dyz
28 -0.486017 1 F dyz 115 -0.486003 4 F dyz
136 -0.465768 5 F dxz 165 -0.465794 6 F dxz
Vector 153 Occ=0.000000D+00 E= 9.154032D+00
MO Center= 8.3D-06, 3.4D-06, 4.1D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.718573 1 F dxy 106 0.718622 4 F dxy
20 -0.590885 1 F dxz 107 -0.590846 4 F dxz
137 0.476938 5 F dyy 139 -0.476924 5 F dzz
166 0.476937 6 F dyy 168 -0.476943 6 F dzz
25 -0.397820 1 F dxy 112 -0.397848 4 F dxy
Vector 154 Occ=0.000000D+00 E= 9.175204D+00
MO Center= 5.1D-05, -7.9D-05, -9.5D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.706832 1 F dxy 106 -0.706888 4 F dxy
135 0.604916 5 F dxy 164 -0.604844 6 F dxy
20 -0.581210 1 F dxz 107 0.581250 4 F dxz
136 -0.497414 5 F dxz 165 0.497348 6 F dxz
25 -0.397451 1 F dxy 112 0.397482 4 F dxy
Vector 155 Occ=0.000000D+00 E= 9.187192D+00
MO Center= -9.3D-06, 9.4D-08, 2.8D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.714585 5 F dyz 167 0.714588 6 F dyz
20 0.664274 1 F dxz 107 -0.664316 4 F dxz
19 0.546263 1 F dxy 106 -0.546203 4 F dxy
22 -0.463798 1 F dyz 109 0.463783 4 F dyz
136 0.436299 5 F dxz 165 -0.436314 6 F dxz
Vector 156 Occ=0.000000D+00 E= 9.207787D+00
MO Center= -6.8D-05, 7.2D-05, 8.9D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.663504 1 F dxy 106 0.663433 4 F dxy
135 -0.662646 5 F dxy 164 -0.662702 6 F dxy
20 -0.545581 1 F dxz 107 -0.545523 4 F dxz
136 0.544873 5 F dxz 165 0.544922 6 F dxz
25 -0.382553 1 F dxy 112 -0.382512 4 F dxy
Vector 157 Occ=0.000000D+00 E= 9.349531D+00
MO Center= -1.7D-06, -1.1D-06, -4.4D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.749470 1 F dxy 106 -0.749486 4 F dxy
20 -0.616287 1 F dxz 107 0.616267 4 F dxz
25 -0.486520 1 F dxy 112 0.486532 4 F dxy
137 -0.473217 5 F dyy 139 0.473217 5 F dzz
166 0.473218 6 F dyy 168 -0.473219 6 F dzz
Vector 158 Occ=0.000000D+00 E= 9.527246D+00
MO Center= 8.8D-05, -1.0D-04, -1.2D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.773446 1 F dxz 107 0.773553 4 F dxz
55 -0.644663 2 C dxz 84 -0.644786 3 C dxz
19 0.635986 1 F dxy 106 0.636069 4 F dxy
26 -0.559162 1 F dxz 113 -0.559241 4 F dxz
54 -0.530097 2 C dxy 83 -0.530185 3 C dxy
Vector 159 Occ=0.000000D+00 E= 9.528873D+00
MO Center= 1.5D-05, -7.4D-06, -7.5D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.191116 2 C dxx 82 1.191127 3 C dxx
57 -1.168613 2 C dyz 86 -1.168596 3 C dyz
40 1.107899 2 C px 69 -1.107920 3 C px
55 -1.061495 2 C dxz 84 -1.061512 3 C dxz
54 -0.872823 2 C dxy 83 -0.872826 3 C dxy
Vector 160 Occ=0.000000D+00 E= 9.576297D+00
MO Center= -9.5D-05, 9.3D-05, 1.2D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.093209 2 C s 68 -1.093299 3 C s
43 -1.083745 2 C s 72 1.083746 3 C s
55 0.926233 2 C dxz 84 -0.926119 3 C dxz
20 -0.757896 1 F dxz 54 0.761610 2 C dxy
83 -0.761522 3 C dxy 107 0.757776 4 F dxz
Vector 161 Occ=0.000000D+00 E= 9.635673D+00
MO Center= 3.5D-06, 4.7D-06, 7.1D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.819768 1 F s 97 -0.819786 4 F s
126 0.819762 5 F s 155 -0.819779 6 F s
36 0.650644 2 C px 65 0.650637 3 C px
136 -0.645646 5 F dxz 165 0.645637 6 F dxz
18 -0.592372 1 F dxx 105 0.592373 4 F dxx
Vector 162 Occ=0.000000D+00 E= 9.785236D+00
MO Center= -1.3D-05, 4.5D-06, 6.4D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.445386 1 F s 97 1.445368 4 F s
126 1.445633 5 F s 155 1.445656 6 F s
39 1.007884 2 C s 68 1.007880 3 C s
53 -0.952532 2 C dxx 82 -0.952525 3 C dxx
11 0.781574 1 F px 98 -0.781563 4 F px
Vector 163 Occ=0.000000D+00 E= 9.830190D+00
MO Center= 9.2D-06, 4.3D-06, 6.5D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.715884 1 F s 97 1.715912 4 F s
126 -1.715698 5 F s 155 -1.715744 6 F s
53 -0.985746 2 C dxx 82 -0.985771 3 C dxx
57 0.967100 2 C dyz 86 0.967080 3 C dyz
11 0.956373 1 F px 40 0.954335 2 C px
Vector 164 Occ=0.000000D+00 E= 9.940513D+00
MO Center= -6.8D-06, -8.1D-06, -8.6D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.300453 2 C s 68 -3.300478 3 C s
10 2.414670 1 F s 97 -2.414664 4 F s
126 -2.414725 5 F s 155 2.414725 6 F s
53 -2.388371 2 C dxx 82 2.388380 3 C dxx
43 1.404456 2 C s 72 -1.404457 3 C s
Vector 165 Occ=0.000000D+00 E= 2.275450D+01
MO Center= 1.5D-04, 4.4D-05, 5.5D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.246590 1 F s 93 4.247220 4 F s
122 4.246557 5 F s 151 4.247108 6 F s
10 2.726964 1 F s 97 2.727337 4 F s
126 2.726952 5 F s 155 2.727286 6 F s
18 -1.675807 1 F dxx 21 -1.676451 1 F dyy
Vector 166 Occ=0.000000D+00 E= 2.276495D+01
MO Center= -1.5D-04, -4.6D-05, -5.5D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.259705 1 F s 93 -4.259082 4 F s
122 4.259793 5 F s 151 -4.259236 6 F s
10 2.524966 1 F s 97 -2.524565 4 F s
126 2.525008 5 F s 155 -2.524653 6 F s
18 -1.673496 1 F dxx 21 -1.678283 1 F dyy
Vector 167 Occ=0.000000D+00 E= 2.304043D+01
MO Center= 1.1D-05, 1.3D-05, 1.7D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.091746 2 C s 72 -5.091743 3 C s
6 4.245493 1 F s 93 -4.245526 4 F s
122 -4.245334 5 F s 151 4.245446 6 F s
10 2.809614 1 F s 97 -2.809645 4 F s
126 -2.809517 5 F s 155 2.809602 6 F s
Vector 168 Occ=0.000000D+00 E= 2.311466D+01
MO Center= -1.3D-05, -1.3D-05, -1.5D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.166276 1 F s 93 4.166237 4 F s
122 -4.166378 5 F s 151 -4.166268 6 F s
10 3.265424 1 F s 97 3.265396 4 F s
126 -3.265504 5 F s 155 -3.265438 6 F s
18 -1.693164 1 F dxx 21 -1.687793 1 F dyy
Vector 169 Occ=0.000000D+00 E= 3.439306D+01
MO Center= 1.2D-06, 2.8D-06, -1.1D-06, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.242794 2 C s 68 5.242764 3 C s
35 4.056681 2 C s 64 4.056679 3 C s
31 -3.134874 2 C s 60 -3.134868 3 C s
58 -1.917952 2 C dzz 87 -1.917946 3 C dzz
50 -1.900582 2 C dyy 52 -1.898463 2 C dzz
Vector 170 Occ=0.000000D+00 E= 3.600408D+01
MO Center= 2.6D-06, 1.4D-06, -3.0D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.572009 2 C s 68 -10.572009 3 C s
31 -3.291580 2 C s 60 3.291586 3 C s
35 3.146485 2 C s 64 -3.146497 3 C s
53 -3.050656 2 C dxx 82 3.050661 3 C dxx
56 -2.649313 2 C dyy 58 -2.642707 2 C dzz
Vector 171 Occ=0.000000D+00 E= 8.437342D+01
MO Center= -5.4D-06, -1.6D-05, -1.8D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.568032 1 F s 93 2.568031 4 F s
122 2.568018 5 F s 151 2.567948 6 F s
10 2.328984 1 F s 97 2.328985 4 F s
126 2.328974 5 F s 155 2.328922 6 F s
2 -2.077715 1 F s 89 -2.077715 4 F s
Vector 172 Occ=0.000000D+00 E= 8.449830D+01
MO Center= 8.3D-06, 1.0D-05, 1.3D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.596079 1 F s 93 -2.596096 4 F s
122 2.596075 5 F s 151 -2.596128 6 F s
10 2.109194 1 F s 97 -2.109209 4 F s
126 2.109184 5 F s 155 -2.109232 6 F s
2 -2.081624 1 F s 89 2.081637 4 F s
Vector 173 Occ=0.000000D+00 E= 8.528713D+01
MO Center= -9.4D-06, 9.3D-06, 1.3D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.807031 2 C s 72 -4.807027 3 C s
6 2.636333 1 F s 93 -2.636299 4 F s
122 -2.636285 5 F s 151 2.636321 6 F s
10 2.479389 1 F s 97 -2.479358 4 F s
126 -2.479349 5 F s 155 2.479384 6 F s
Vector 174 Occ=0.000000D+00 E= 8.572162D+01
MO Center= 4.1D-06, -6.0D-06, -6.2D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.843359 1 F s 97 2.843375 4 F s
126 -2.843430 5 F s 155 -2.843417 6 F s
6 2.601148 1 F s 93 2.601168 4 F s
122 -2.601216 5 F s 151 -2.601194 6 F s
2 -2.124990 1 F s 89 -2.125005 4 F s
center of mass
--------------
x = -0.00000005 y = -0.00000005 z = 0.00000005
moments of inertia (a.u.)
------------------
488.678213938961 43.508267300534 52.912919827691
43.508267300534 701.129138982261 -239.734273195111
52.912919827691 -239.734273195111 606.702925504923
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 -0.000001 -0.000000 -0.000000 -0.000000
1 0 1 0 0.000007 0.000004 0.000004 -0.000000
1 0 0 1 0.000006 0.000003 0.000003 -0.000000
2 2 0 0 -24.420798 -109.348667 -109.348667 194.276535
2 1 1 0 -0.154814 10.365601 10.365601 -20.886016
2 1 0 1 -0.188277 12.606207 12.606207 -25.400691
2 0 2 0 -22.935740 -58.310855 -58.310855 93.685970
2 0 1 1 -0.989582 -57.462767 -57.462767 113.935952
2 0 0 2 -23.325507 -80.944212 -80.944212 138.562916
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 174
number of shells: 66
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.
--- ---------- --------- --------- ---------
F 0.50 49 11.0 434
C 0.70 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 294
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=C2F4 charge=0 mult=1 machinejob:emslcs01
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.180830 0.696169 0.846660 -0.028300 -0.009724 -0.011825
2 C -0.629719 0.692749 0.842484 -0.005302 0.005840 0.007103
3 C 0.629726 -0.692742 -0.842491 0.005305 -0.005839 -0.007103
4 F 3.180838 -0.696181 -0.846648 0.028299 0.009724 0.011827
5 F -0.641152 -2.097658 -2.551067 -0.027408 -0.010702 -0.013015
6 F 0.641140 2.097666 2.551060 0.027405 0.010701 0.013014
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 52.72 |
----------------------------------------
| WALL | 0.02 | 53.37 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -475.67546175 0.0D+00 0.02827 0.01617 0.00000 0.00000 207.6
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 1.34999 0.02827
2 Stretch 2 3 1.33295 0.01239
3 Stretch 2 6 1.34998 0.02826
4 Stretch 3 4 1.34999 0.02827
5 Stretch 3 5 1.34999 0.02826
6 Bend 1 2 3 120.12095 -0.00692
7 Bend 1 2 6 119.75720 0.01383
8 Bend 2 3 4 120.12089 -0.00692
9 Bend 2 3 5 120.12148 -0.00692
10 Bend 3 2 6 120.12185 -0.00692
11 Bend 4 3 5 119.75763 0.01383
12 Torsion 1 2 3 4 -179.99931 0.00000
13 Torsion 1 2 3 5 -0.00010 -0.00000
14 Torsion 4 3 2 6 0.00079 0.00000
15 Torsion 5 3 2 6 -180.00000 -0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 174
number of shells: 66
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.
--- ---------- --------- --------- ---------
F 0.50 49 11.0 434
C 0.70 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 294
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=C2F4 charge=0 mult=1 machinejob:emslcs01
Time after variat. SCF: 209.3
Time prior to 1st pass: 209.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.19 62190974
Stack Space remaining (MW): 62.26 62258132
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -475.6737617913 -7.21D+02 2.46D-03 6.85D-02 232.1
d= 0,ls=0.0,diis 2 -475.6828943408 -9.13D-03 3.05D-04 3.27D-03 240.2
d= 0,ls=0.0,diis 3 -475.6830525154 -1.58D-04 1.33D-04 1.53D-03 241.8
d= 0,ls=0.0,diis 4 -475.6831902650 -1.38D-04 2.91D-05 1.11D-04 243.3
d= 0,ls=0.0,diis 5 -475.6831976847 -7.42D-06 1.04D-05 2.94D-05 244.8
d= 0,ls=0.0,diis 6 -475.6831995910 -1.91D-06 1.43D-06 1.32D-07 246.4
d= 0,ls=0.0,diis 7 -475.6831996015 -1.04D-08 2.30D-07 6.51D-10 248.0
Total DFT energy = -475.683199601467
One electron energy = -1147.012400355850
Coulomb energy = 478.329472341490
Exchange-Corr. energy = -52.712684339134
Nuclear repulsion energy = 245.712412752028
Numeric. integr. density = 47.999997002085
Total iterative time = 38.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.475472D+01
MO Center= -8.8D-02, 5.0D-02, 6.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.285961 1 F s 146 -0.284417 6 F s
117 -0.271853 5 F s 88 0.254028 4 F s
2 0.243305 1 F s 147 -0.241992 6 F s
118 -0.231294 5 F s 89 0.216124 4 F s
Vector 2 Occ=2.000000D+00 E=-2.475471D+01
MO Center= -1.0D-01, 1.7D-01, 2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.329831 6 F s 147 0.280683 6 F s
1 0.269189 1 F s 117 -0.267378 5 F s
2 0.229062 1 F s 118 -0.227527 5 F s
88 -0.219880 4 F s 89 -0.187089 4 F s
43 0.025746 2 C s 72 -0.025446 3 C s
Vector 3 Occ=2.000000D+00 E=-2.475471D+01
MO Center= -1.4D-01, -1.1D-01, -1.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.312067 1 F s 117 0.285956 5 F s
88 -0.279517 4 F s 2 0.265655 1 F s
118 0.243433 5 F s 89 -0.237940 4 F s
146 -0.209208 6 F s 147 -0.178115 6 F s
Vector 4 Occ=2.000000D+00 E=-2.475471D+01
MO Center= 3.2D-01, -1.1D-01, -1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.331769 4 F s 89 0.282388 4 F s
117 0.271867 5 F s 146 0.260055 6 F s
118 0.231399 5 F s 1 0.222386 1 F s
147 0.221365 6 F s 2 0.189292 1 F s
Vector 5 Occ=2.000000D+00 E=-1.037166D+01
MO Center= -3.3D-04, 3.7D-04, 4.5D-04, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.399832 2 C s 59 0.399429 3 C s
31 0.320799 2 C s 60 0.320475 3 C s
39 0.038053 2 C s 68 0.037980 3 C s
Vector 6 Occ=2.000000D+00 E=-1.037072D+01
MO Center= 3.3D-04, -3.7D-04, -4.5D-04, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.399617 2 C s 59 -0.400021 3 C s
31 0.320118 2 C s 60 -0.320442 3 C s
39 0.072588 2 C s 68 -0.072627 3 C s
Vector 7 Occ=2.000000D+00 E=-1.334887D+00
MO Center= -6.4D-05, 6.4D-05, 7.8D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.265966 1 F s 93 0.265938 4 F s
122 0.265941 5 F s 151 0.265965 6 F s
10 0.185655 1 F s 97 0.185635 4 F s
126 0.185639 5 F s 155 0.185656 6 F s
35 0.131789 2 C s 64 0.131783 3 C s
Vector 8 Occ=2.000000D+00 E=-1.320910D+00
MO Center= 5.6D-05, -6.8D-05, -8.2D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.274310 1 F s 93 -0.274334 4 F s
122 -0.274338 5 F s 151 0.274311 6 F s
10 0.196060 1 F s 97 -0.196076 4 F s
126 -0.196078 5 F s 155 0.196059 6 F s
39 0.117155 2 C s 68 -0.117157 3 C s
Vector 9 Occ=2.000000D+00 E=-1.275324D+00
MO Center= -5.1D-05, 6.3D-05, 7.6D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.291915 1 F s 93 -0.291891 4 F s
122 0.291887 5 F s 151 -0.291914 6 F s
10 0.192370 1 F s 97 -0.192352 4 F s
126 0.192349 5 F s 155 -0.192368 6 F s
2 -0.095841 1 F s 89 0.095833 4 F s
Vector 10 Occ=2.000000D+00 E=-1.264384D+00
MO Center= 6.0D-05, -6.0D-05, -7.3D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.294476 1 F s 93 0.294502 4 F s
122 -0.294500 5 F s 151 -0.294476 6 F s
10 0.218434 1 F s 97 0.218452 4 F s
126 -0.218450 5 F s 155 -0.218434 6 F s
2 -0.097800 1 F s 89 -0.097808 4 F s
Vector 11 Occ=2.000000D+00 E=-8.255897D-01
MO Center= -1.3D-06, 1.4D-06, 4.9D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.339298 2 C s 64 0.339298 3 C s
39 0.127149 2 C s 68 0.127149 3 C s
6 -0.123775 1 F s 93 -0.123775 4 F s
122 -0.123774 5 F s 151 -0.123774 6 F s
31 -0.117854 2 C s 60 -0.117854 3 C s
Vector 12 Occ=2.000000D+00 E=-6.864272D-01
MO Center= -1.3D-05, 1.1D-05, 1.4D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.216941 2 C s 64 -0.216941 3 C s
7 0.173775 1 F px 94 0.173771 4 F px
43 -0.159192 2 C s 72 0.159192 3 C s
10 -0.143799 1 F s 97 0.143797 4 F s
126 0.143797 5 F s 155 -0.143799 6 F s
Vector 13 Occ=2.000000D+00 E=-6.447410D-01
MO Center= 6.1D-06, -1.3D-05, -1.6D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.155341 5 F px 152 -0.155339 6 F px
7 0.152689 1 F px 94 -0.152691 4 F px
38 0.125690 2 C pz 67 -0.125691 3 C pz
127 0.116729 5 F px 156 -0.116727 6 F px
11 0.110505 1 F px 98 -0.110506 4 F px
Vector 14 Occ=2.000000D+00 E=-6.355473D-01
MO Center= -9.7D-06, 1.6D-05, 2.0D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.174124 1 F px 94 0.174121 4 F px
36 -0.145437 2 C px 65 -0.145435 3 C px
125 0.143092 5 F pz 154 0.143095 6 F pz
11 0.127323 1 F px 98 0.127321 4 F px
3 0.120438 1 F px 90 0.120436 4 F px
Vector 15 Occ=2.000000D+00 E=-5.927588D-01
MO Center= 1.5D-05, -1.4D-05, -1.7D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.201063 1 F px 94 -0.201067 4 F px
125 -0.154885 5 F pz 154 0.154884 6 F pz
11 0.152842 1 F px 98 -0.152845 4 F px
3 0.139186 1 F px 90 -0.139188 4 F px
36 -0.128444 2 C px 65 0.128447 3 C px
Vector 16 Occ=2.000000D+00 E=-5.800208D-01
MO Center= -1.6D-05, 1.5D-05, 1.7D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.137235 1 F py 95 0.137232 4 F py
124 0.137231 5 F py 153 0.137236 6 F py
37 0.130911 2 C py 66 0.130910 3 C py
12 0.115033 1 F py 99 0.115030 4 F py
128 0.115030 5 F py 157 0.115034 6 F py
Vector 17 Occ=2.000000D+00 E=-5.369314D-01
MO Center= 1.0D-05, -1.6D-05, -2.0D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.162226 1 F py 95 -0.162229 4 F py
124 -0.162231 5 F py 153 0.162227 6 F py
12 0.136958 1 F py 99 -0.136960 4 F py
128 -0.136961 5 F py 157 0.136958 6 F py
9 -0.133394 1 F pz 96 0.133395 4 F pz
Vector 18 Occ=2.000000D+00 E=-5.097597D-01
MO Center= -1.2D-05, 1.0D-05, 1.3D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.341813 2 C s 72 -0.341813 3 C s
123 0.178997 5 F px 152 0.178998 6 F px
9 -0.173080 1 F pz 96 -0.173077 4 F pz
127 0.155282 5 F px 156 0.155283 6 F px
13 -0.143801 1 F pz 100 -0.143799 4 F pz
Vector 19 Occ=2.000000D+00 E=-4.855019D-01
MO Center= -7.3D-05, 8.4D-05, 1.0D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179203 1 F py 95 -0.179183 4 F py
124 0.179182 5 F py 153 -0.179202 6 F py
12 0.152605 1 F py 99 -0.152588 4 F py
128 0.152587 5 F py 157 -0.152604 6 F py
9 -0.147353 1 F pz 96 0.147337 4 F pz
Vector 20 Occ=2.000000D+00 E=-4.791496D-01
MO Center= 7.9D-05, -8.2D-05, -9.9D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181361 1 F py 95 0.181382 4 F py
124 -0.181381 5 F py 153 -0.181363 6 F py
12 0.154619 1 F py 99 0.154637 4 F py
128 -0.154636 5 F py 157 -0.154621 6 F py
9 -0.149130 1 F pz 96 -0.149146 4 F pz
Vector 21 Occ=2.000000D+00 E=-4.746449D-01
MO Center= -4.4D-05, 1.1D-05, 1.4D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.233842 5 F px 152 0.233843 6 F px
127 0.199643 5 F px 156 0.199644 6 F px
9 0.165177 1 F pz 96 0.165166 4 F pz
119 0.162399 5 F px 148 0.162400 6 F px
13 0.147309 1 F pz 100 0.147299 4 F pz
Vector 22 Occ=2.000000D+00 E=-4.710502D-01
MO Center= 3.8D-05, -2.6D-06, -3.4D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.154249 1 F pz 96 -0.154260 4 F pz
125 -0.133374 5 F pz 154 0.133374 6 F pz
13 0.132572 1 F pz 100 -0.132582 4 F pz
123 0.130909 5 F px 152 -0.130916 6 F px
8 0.126835 1 F py 95 -0.126842 4 F py
Vector 23 Occ=2.000000D+00 E=-4.548670D-01
MO Center= 2.1D-05, -2.0D-05, -2.4D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.234499 5 F px 152 -0.234493 6 F px
127 0.190500 5 F px 156 -0.190495 6 F px
9 -0.180843 1 F pz 96 0.180848 4 F pz
119 0.163250 5 F px 148 -0.163246 6 F px
13 -0.152646 1 F pz 100 0.152651 4 F pz
Vector 24 Occ=2.000000D+00 E=-2.744798D-01
MO Center= 4.1D-07, 9.0D-07, -7.7D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213356 2 C py 66 0.213355 3 C py
41 0.184388 2 C py 70 0.184388 3 C py
38 -0.175435 2 C pz 67 -0.175435 3 C pz
42 -0.151616 2 C pz 71 -0.151616 3 C pz
33 0.140374 2 C py 62 0.140374 3 C py
Vector 25 Occ=0.000000D+00 E=-5.810166D-03
MO Center= -6.9D-07, 3.0D-06, 1.8D-06, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.102647 2 C s 72 1.102658 3 C s
14 -0.578023 1 F s 101 -0.578022 4 F s
130 -0.578024 5 F s 159 -0.578026 6 F s
39 0.564799 2 C s 68 0.564798 3 C s
46 0.227353 2 C pz 75 -0.227349 3 C pz
Vector 26 Occ=0.000000D+00 E= 1.384660D-02
MO Center= 5.2D-07, 9.0D-06, -7.9D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.467238 2 C py 70 -0.467244 3 C py
42 -0.384194 2 C pz 71 0.384186 3 C pz
37 0.285009 2 C py 66 -0.285014 3 C py
38 -0.234359 2 C pz 67 0.234352 3 C pz
45 0.223876 2 C py 74 -0.223865 3 C py
Vector 27 Occ=0.000000D+00 E= 2.163377D-02
MO Center= -1.4D-06, 1.3D-06, -9.3D-07, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.558208 1 F s 101 -0.558206 4 F s
130 0.558245 5 F s 159 -0.558245 6 F s
44 0.525682 2 C px 73 0.525680 3 C px
40 0.383147 2 C px 69 0.383146 3 C px
46 0.234538 2 C pz 75 0.234561 3 C pz
Vector 28 Occ=0.000000D+00 E= 2.662756D-02
MO Center= -6.7D-07, -5.2D-06, 6.4D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.961198 2 C s 72 -6.961197 3 C s
46 -1.867215 2 C pz 75 -1.867205 3 C pz
45 -1.535337 2 C py 74 -1.535344 3 C py
44 1.395700 2 C px 73 1.395698 3 C px
39 -0.893707 2 C s 68 0.893708 3 C s
Vector 29 Occ=0.000000D+00 E= 5.002488D-02
MO Center= -2.1D-06, 3.4D-06, 2.5D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.523086 2 C py 74 0.523079 3 C py
46 -0.430133 2 C pz 75 -0.430128 3 C pz
41 -0.116781 2 C py 70 -0.116783 3 C py
42 0.096025 2 C pz 71 0.096024 3 C pz
16 -0.060146 1 F py 103 -0.060145 4 F py
Vector 30 Occ=0.000000D+00 E= 8.247620D-02
MO Center= 1.4D-06, -8.3D-07, -3.5D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.469255 2 C pz 75 -1.469248 3 C pz
45 1.208111 2 C py 74 -1.208106 3 C py
44 -1.098139 2 C px 73 1.098140 3 C px
39 0.815165 2 C s 68 0.815171 3 C s
35 -0.198955 2 C s 64 -0.198957 3 C s
Vector 31 Occ=0.000000D+00 E= 8.391347D-02
MO Center= -5.3D-06, 7.0D-06, 6.1D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.941091 2 C px 73 -2.941083 3 C px
46 1.311543 2 C pz 75 -1.311541 3 C pz
45 1.078431 2 C py 74 -1.078427 3 C py
14 1.068571 1 F s 101 1.068563 4 F s
130 -1.068562 5 F s 159 -1.068570 6 F s
Vector 32 Occ=0.000000D+00 E= 9.045748D-02
MO Center= 7.8D-06, -4.4D-06, -7.7D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.673059 2 C px 73 0.673090 3 C px
14 0.660495 1 F s 101 -0.660508 4 F s
130 0.660505 5 F s 159 -0.660493 6 F s
46 0.300366 2 C pz 75 0.300141 3 C pz
10 -0.298535 1 F s 97 0.298536 4 F s
Vector 33 Occ=0.000000D+00 E= 9.174567D-02
MO Center= 2.4D-06, -1.5D-06, -4.0D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.978080 2 C py 74 -1.978025 3 C py
46 -1.626437 2 C pz 75 1.626509 3 C pz
41 -0.127107 2 C py 70 0.127100 3 C py
16 -0.123778 1 F py 103 0.123772 4 F py
132 0.123777 5 F py 161 -0.123771 6 F py
Vector 34 Occ=0.000000D+00 E= 1.122287D-01
MO Center= 2.6D-06, -2.7D-06, -3.0D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.236793 2 C s 72 -37.236788 3 C s
46 -6.791202 2 C pz 75 -6.791196 3 C pz
45 -5.584158 2 C py 74 -5.584161 3 C py
44 5.076174 2 C px 73 5.076177 3 C px
39 1.064084 2 C s 68 -1.064088 3 C s
Vector 35 Occ=0.000000D+00 E= 1.824663D-01
MO Center= 1.5D-05, -1.9D-05, -2.2D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.034352 2 C s 68 3.034502 3 C s
43 -0.832349 2 C s 72 -0.835262 3 C s
15 -0.753005 1 F px 102 0.752992 4 F px
131 -0.595461 5 F px 160 0.595465 6 F px
10 -0.590408 1 F s 97 -0.590452 4 F s
Vector 36 Occ=0.000000D+00 E= 1.875697D-01
MO Center= -1.0D-06, 3.2D-06, 4.2D-06, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.109932 2 C s 72 -38.109900 3 C s
46 -6.220335 2 C pz 75 -6.220338 3 C pz
45 -5.114760 2 C py 74 -5.114757 3 C py
44 4.649462 2 C px 73 4.649457 3 C px
39 -2.505355 2 C s 68 2.505161 3 C s
Vector 37 Occ=0.000000D+00 E= 1.956786D-01
MO Center= -1.8D-05, 1.9D-05, 2.3D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.672288 2 C s 72 0.670679 3 C s
39 -0.530310 2 C s 68 -0.530188 3 C s
14 -0.497039 1 F s 101 -0.496973 4 F s
130 -0.496966 5 F s 159 -0.497022 6 F s
131 -0.379663 5 F px 160 0.379667 6 F px
Vector 38 Occ=0.000000D+00 E= 2.007467D-01
MO Center= -2.1D-06, 1.4D-06, 1.3D-06, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.548553 1 F py 103 -0.548548 4 F py
132 0.548548 5 F py 161 -0.548557 6 F py
17 -0.451054 1 F pz 104 0.451056 4 F pz
133 -0.451053 5 F pz 162 0.451044 6 F pz
12 -0.180870 1 F py 99 0.180869 4 F py
Vector 39 Occ=0.000000D+00 E= 2.227991D-01
MO Center= 1.8D-06, -3.9D-06, -2.0D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.959842 2 C s 68 -4.959830 3 C s
14 -2.433694 1 F s 101 2.433684 4 F s
130 2.433723 5 F s 159 -2.433729 6 F s
42 1.827107 2 C pz 71 1.827104 3 C pz
15 -1.713345 1 F px 102 -1.713344 4 F px
Vector 40 Occ=0.000000D+00 E= 2.344017D-01
MO Center= 1.7D-06, 5.5D-07, 3.2D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.370479 1 F s 101 -1.370482 4 F s
130 1.370434 5 F s 159 -1.370453 6 F s
15 1.097415 1 F px 102 1.097414 4 F px
40 1.085012 2 C px 69 1.085009 3 C px
133 0.952294 5 F pz 162 0.952301 6 F pz
Vector 41 Occ=0.000000D+00 E= 2.739604D-01
MO Center= -5.3D-06, 7.9D-06, -3.5D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.416536 2 C s 68 5.416534 3 C s
14 -3.172241 1 F s 101 -3.172229 4 F s
130 -3.172219 5 F s 159 -3.172218 6 F s
43 1.477125 2 C s 72 1.477199 3 C s
15 -0.990686 1 F px 102 0.990685 4 F px
Vector 42 Occ=0.000000D+00 E= 2.795577D-01
MO Center= 1.1D-06, 9.0D-07, -4.2D-06, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.716794 1 F py 103 0.716797 4 F py
132 -0.716838 5 F py 161 -0.716787 6 F py
17 -0.589400 1 F pz 104 -0.589396 4 F pz
133 0.589386 5 F pz 162 0.589445 6 F pz
12 -0.189291 1 F py 99 -0.189289 4 F py
Vector 43 Occ=0.000000D+00 E= 2.877476D-01
MO Center= -2.4D-06, -3.3D-06, 1.1D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.805422 1 F py 103 0.805421 4 F py
132 0.805391 5 F py 161 0.805417 6 F py
17 -0.662278 1 F pz 104 -0.662270 4 F pz
133 -0.662269 5 F pz 162 -0.662248 6 F pz
45 -0.630997 2 C py 74 -0.630974 3 C py
Vector 44 Occ=0.000000D+00 E= 2.991531D-01
MO Center= -5.5D-06, 2.2D-06, -1.0D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.364589 2 C s 72 -13.364582 3 C s
46 -3.330971 2 C pz 75 -3.330973 3 C pz
45 -2.738943 2 C py 74 -2.738940 3 C py
44 2.489762 2 C px 73 2.489741 3 C px
39 2.204065 2 C s 68 -2.204046 3 C s
Vector 45 Occ=0.000000D+00 E= 3.034099D-01
MO Center= -1.7D-07, 3.8D-06, 3.9D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.410940 5 F px 160 1.410947 6 F px
15 1.237795 1 F px 102 1.237784 4 F px
44 -1.051327 2 C px 73 -1.051312 3 C px
17 0.706410 1 F pz 104 0.706401 4 F pz
16 0.580857 1 F py 103 0.580865 4 F py
Vector 46 Occ=0.000000D+00 E= 3.185944D-01
MO Center= 3.4D-06, 1.0D-06, 2.6D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.804880 2 C px 73 -3.804902 3 C px
15 -1.934226 1 F px 102 1.934239 4 F px
40 -1.690867 2 C px 46 1.696784 2 C pz
69 1.690872 3 C px 75 -1.696749 3 C pz
133 1.450032 5 F pz 162 -1.450031 6 F pz
Vector 47 Occ=0.000000D+00 E= 3.329030D-01
MO Center= 3.7D-06, -4.5D-06, -6.8D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.764590 2 C pz 75 -1.764592 3 C pz
45 1.450948 2 C py 74 -1.450946 3 C py
44 -1.318910 2 C px 73 1.318910 3 C px
133 0.927147 5 F pz 162 -0.927148 6 F pz
17 -0.805832 1 F pz 104 0.805839 4 F pz
Vector 48 Occ=0.000000D+00 E= 3.371435D-01
MO Center= 3.9D-06, -5.7D-06, -2.8D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.374286 2 C py 74 -2.374280 3 C py
46 -1.952268 2 C pz 75 1.952281 3 C pz
16 -1.033377 1 F py 103 1.033381 4 F py
132 1.033396 5 F py 161 -1.033387 6 F py
17 0.849711 1 F pz 104 -0.849714 4 F pz
Vector 49 Occ=0.000000D+00 E= 3.401983D-01
MO Center= 4.4D-06, -3.8D-06, -5.5D-06, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.514414 1 F s 101 -3.514389 4 F s
130 3.514385 5 F s 159 -3.514409 6 F s
15 1.085364 1 F px 102 1.085344 4 F px
10 -1.041267 1 F s 97 1.041272 4 F s
126 -1.041267 5 F s 155 1.041264 6 F s
Vector 50 Occ=0.000000D+00 E= 3.547950D-01
MO Center= -4.7D-07, 2.0D-06, 2.5D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.563629 5 F px 160 -1.563634 6 F px
17 -1.085264 1 F pz 104 1.085265 4 F pz
16 -0.892384 1 F py 103 0.892382 4 F py
44 0.751429 2 C px 73 -0.751423 3 C px
15 -0.693675 1 F px 102 0.693666 4 F px
Vector 51 Occ=0.000000D+00 E= 3.990077D-01
MO Center= 1.1D-06, -3.7D-06, -2.1D-07, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.781882 1 F s 101 5.781870 4 F s
130 -5.781876 5 F s 159 -5.781875 6 F s
40 3.190474 2 C px 69 -3.190477 3 C px
15 2.472665 1 F px 102 -2.472662 4 F px
133 -1.774087 5 F pz 162 1.774083 6 F pz
Vector 52 Occ=0.000000D+00 E= 4.257444D-01
MO Center= 8.6D-06, -4.4D-06, -1.5D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.801006 2 C s 68 10.801396 3 C s
35 -3.520434 2 C s 64 -3.520471 3 C s
14 -1.999141 1 F s 101 -1.999227 4 F s
130 -1.999229 5 F s 159 -1.999144 6 F s
53 -1.868377 2 C dxx 82 -1.868401 3 C dxx
Vector 53 Occ=0.000000D+00 E= 4.349483D-01
MO Center= -3.3D-06, 8.6D-06, 9.6D-06, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.986277 2 C s 72 -34.986288 3 C s
39 11.638550 2 C s 68 -11.638184 3 C s
46 -6.042941 2 C pz 75 -6.042961 3 C pz
45 -4.968886 2 C py 74 -4.968901 3 C py
44 4.516888 2 C px 73 4.516863 3 C px
Vector 54 Occ=0.000000D+00 E= 4.505228D-01
MO Center= -4.1D-06, -4.7D-07, -2.5D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.630521 2 C px 73 -1.630603 3 C px
14 1.357978 1 F s 101 1.357910 4 F s
130 -1.357919 5 F s 159 -1.357861 6 F s
40 1.072971 2 C px 69 -1.072992 3 C px
46 0.727191 2 C pz 75 -0.727081 3 C pz
Vector 55 Occ=0.000000D+00 E= 4.715126D-01
MO Center= -1.2D-06, 2.9D-06, 2.2D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.273213 2 C s 72 -27.273212 3 C s
39 -6.382166 2 C s 68 6.382099 3 C s
46 -4.504799 2 C pz 75 -4.504802 3 C pz
45 -3.704131 2 C py 74 -3.704131 3 C py
44 3.367167 2 C px 73 3.367161 3 C px
Vector 56 Occ=0.000000D+00 E= 4.934090D-01
MO Center= -1.5D-07, -1.8D-06, 3.5D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.938744 2 C py 70 0.938732 3 C py
42 -0.771910 2 C pz 71 -0.771913 3 C pz
37 -0.463803 2 C py 66 -0.463803 3 C py
38 0.381368 2 C pz 67 0.381367 3 C pz
16 -0.230232 1 F py 103 -0.230225 4 F py
Vector 57 Occ=0.000000D+00 E= 6.049141D-01
MO Center= -6.7D-07, 2.4D-05, -1.9D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 29.851574 2 C s 68 -29.851529 3 C s
35 -7.277150 2 C s 64 7.277144 3 C s
14 -6.234896 1 F s 101 6.234874 4 F s
130 6.234901 5 F s 159 -6.234907 6 F s
53 -3.737504 2 C dxx 82 3.737501 3 C dxx
Vector 58 Occ=0.000000D+00 E= 6.227045D-01
MO Center= 1.9D-06, -2.4D-05, 1.6D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.196913 2 C py 70 -2.196901 3 C py
42 -1.806588 2 C pz 71 1.806605 3 C pz
16 -0.560023 1 F py 103 0.560002 4 F py
132 0.560013 5 F py 161 -0.560082 6 F py
37 -0.483660 2 C py 66 0.483658 3 C py
Vector 59 Occ=0.000000D+00 E= 6.298149D-01
MO Center= 7.0D-07, 3.6D-06, -4.0D-06, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.517037 2 C s 68 7.517104 3 C s
42 2.372311 2 C pz 71 -2.372306 3 C pz
14 -1.985747 1 F s 101 -1.985734 4 F s
130 -1.985690 5 F s 159 -1.985667 6 F s
41 1.950822 2 C py 70 -1.950817 3 C py
Vector 60 Occ=0.000000D+00 E= 6.348728D-01
MO Center= -1.5D-07, 5.6D-06, -4.4D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.836283 2 C dxy 83 0.836277 3 C dxy
55 -0.687646 2 C dxz 84 -0.687651 3 C dxz
56 0.306537 2 C dyy 58 -0.306782 2 C dzz
85 0.306771 3 C dyy 87 -0.306546 3 C dzz
16 0.150854 1 F py 103 -0.150819 4 F py
Vector 61 Occ=0.000000D+00 E= 6.905330D-01
MO Center= -1.5D-07, -2.6D-06, 4.0D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.555967 1 F s 101 -4.555950 4 F s
130 4.556067 5 F s 159 -4.556102 6 F s
40 3.976121 2 C px 69 3.976104 3 C px
15 1.852189 1 F px 102 1.852183 4 F px
42 1.773391 2 C pz 71 1.773390 3 C pz
Vector 62 Occ=0.000000D+00 E= 7.076676D-01
MO Center= -7.4D-07, -4.3D-07, 2.8D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.508063 2 C dyy 58 0.508109 2 C dzz
85 0.508066 3 C dyy 87 -0.508105 3 C dzz
54 0.462053 2 C dxy 83 -0.462046 3 C dxy
55 -0.379591 2 C dxz 84 0.379597 3 C dxz
57 -0.200322 2 C dyz 86 0.200322 3 C dyz
Vector 63 Occ=0.000000D+00 E= 7.147845D-01
MO Center= 1.9D-07, 2.0D-06, -2.4D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.061868 2 C s 68 -16.061869 3 C s
42 -9.139774 2 C pz 71 -9.139757 3 C pz
41 -7.515361 2 C py 70 -7.515367 3 C py
40 6.831736 2 C px 69 6.831737 3 C px
14 3.001042 1 F s 101 -3.001045 4 F s
Vector 64 Occ=0.000000D+00 E= 8.864804D-01
MO Center= -8.3D-07, 3.1D-07, -3.5D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.148244 2 C s 68 10.148234 3 C s
14 -3.226633 1 F s 101 -3.226625 4 F s
130 -3.227979 5 F s 159 -3.227981 6 F s
35 -2.233230 2 C s 64 -2.233236 3 C s
42 1.540671 2 C pz 71 -1.540666 3 C pz
Vector 65 Occ=0.000000D+00 E= 8.948412D-01
MO Center= 2.1D-06, 1.1D-05, -1.1D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.228595 2 C px 69 -11.228611 3 C px
14 8.049720 1 F s 101 8.049709 4 F s
130 -8.049229 5 F s 159 -8.049233 6 F s
42 5.007232 2 C pz 71 -5.007245 3 C pz
41 4.117327 2 C py 70 -4.117294 3 C py
Vector 66 Occ=0.000000D+00 E= 9.800307D-01
MO Center= 1.4D-06, -9.2D-06, 7.4D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.206541 2 C dxy 83 -1.206557 3 C dxy
55 -0.992135 2 C dxz 84 0.992107 3 C dxz
56 0.442403 2 C dyy 58 -0.442456 2 C dzz
85 -0.442454 3 C dyy 87 0.442420 3 C dzz
57 0.174268 2 C dyz 86 -0.174241 3 C dyz
Vector 67 Occ=0.000000D+00 E= 1.043085D+00
MO Center= -1.8D-09, -6.9D-07, -5.0D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.284750 2 C py 70 -1.284723 3 C py
56 -1.251335 2 C dyy 58 1.251236 2 C dzz
85 -1.251338 3 C dyy 87 1.251228 3 C dzz
54 1.137404 2 C dxy 83 1.137401 3 C dxy
42 -1.056478 2 C pz 71 1.056509 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.051054D+00
MO Center= 3.0D-07, 2.0D-06, -2.7D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.282601 2 C s 68 5.282576 3 C s
35 -2.961047 2 C s 64 -2.961032 3 C s
53 -2.183862 2 C dxx 82 -2.183849 3 C dxx
56 -1.656900 2 C dyy 85 -1.656884 3 C dyy
55 -1.553418 2 C dxz 84 -1.553437 3 C dxz
Vector 69 Occ=0.000000D+00 E= 1.106197D+00
MO Center= -1.0D-06, 1.7D-06, -4.8D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.696788 2 C px 69 3.696754 3 C px
14 2.990852 1 F s 101 -2.990813 4 F s
130 2.990819 5 F s 159 -2.990847 6 F s
10 2.633797 1 F s 97 -2.633783 4 F s
126 2.633736 5 F s 155 -2.633742 6 F s
Vector 70 Occ=0.000000D+00 E= 1.230390D+00
MO Center= -2.4D-05, 2.6D-05, 3.1D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.663896 2 C s 68 4.663788 3 C s
14 -1.611287 1 F s 101 -1.611204 4 F s
130 -1.611219 5 F s 159 -1.611306 6 F s
11 -0.994436 1 F px 98 0.994352 4 F px
42 0.899024 2 C pz 71 -0.898893 3 C pz
Vector 71 Occ=0.000000D+00 E= 1.238851D+00
MO Center= 2.4D-05, -2.4D-05, -2.8D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.145832 2 C s 72 -11.145817 3 C s
39 -4.137870 2 C s 68 4.138040 3 C s
42 -2.413085 2 C pz 71 -2.413106 3 C pz
46 -2.382778 2 C pz 75 -2.382783 3 C pz
10 2.200155 1 F s 97 -2.200150 4 F s
Vector 72 Occ=0.000000D+00 E= 1.267856D+00
MO Center= -8.6D-06, 4.7D-06, 8.7D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.698194 1 F py 99 -0.698173 4 F py
128 0.698223 5 F py 157 -0.698209 6 F py
13 -0.574111 1 F pz 100 0.574119 4 F pz
129 -0.574061 5 F pz 158 0.574089 6 F pz
16 -0.339694 1 F py 103 0.339671 4 F py
Vector 73 Occ=0.000000D+00 E= 1.280414D+00
MO Center= -3.0D-06, 5.5D-06, 3.8D-06, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.952614 1 F s 97 -2.952656 4 F s
126 2.952617 5 F s 155 -2.952576 6 F s
14 -2.363658 1 F s 101 2.363620 4 F s
130 -2.363607 5 F s 159 2.363649 6 F s
6 -0.977674 1 F s 93 0.977672 4 F s
Vector 74 Occ=0.000000D+00 E= 1.290808D+00
MO Center= -3.1D-04, -1.1D-04, -1.4D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.306312 2 C dxx 82 -2.306531 3 C dxx
57 2.262531 2 C dyz 86 2.263350 3 C dyz
10 2.223601 1 F s 40 2.225932 2 C px
69 -2.227705 3 C px 97 2.225226 4 F s
126 -2.223695 5 F s 155 -2.225477 6 F s
Vector 75 Occ=0.000000D+00 E= 1.291271D+00
MO Center= 3.0D-04, 1.3D-04, 1.5D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.223599 2 C s 72 -19.223580 3 C s
39 13.002049 2 C s 68 -13.002251 3 C s
42 -4.083256 2 C pz 71 -4.083797 3 C pz
41 -3.357514 2 C py 70 -3.357954 3 C py
46 -3.133891 2 C pz 75 -3.134215 3 C pz
Vector 76 Occ=0.000000D+00 E= 1.304062D+00
MO Center= 1.1D-05, -1.2D-05, -1.6D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.571904 2 C s 68 8.571610 3 C s
10 -2.934593 1 F s 97 -2.934652 4 F s
126 -2.934565 5 F s 155 -2.934499 6 F s
56 -1.786327 2 C dyy 85 -1.786332 3 C dyy
58 -1.760834 2 C dzz 87 -1.760847 3 C dzz
Vector 77 Occ=0.000000D+00 E= 1.317112D+00
MO Center= 3.3D-06, -9.3D-06, -8.9D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.811575 1 F py 99 0.811582 4 F py
128 -0.811559 5 F py 157 -0.811560 6 F py
13 -0.667337 1 F pz 100 -0.667336 4 F pz
129 0.667332 5 F pz 158 0.667314 6 F pz
54 0.582077 2 C dxy 83 -0.582092 3 C dxy
Vector 78 Occ=0.000000D+00 E= 1.328287D+00
MO Center= -6.2D-06, 9.3D-06, 1.3D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.767349 1 F py 99 0.767341 4 F py
128 0.767359 5 F py 157 0.767368 6 F py
13 -0.630968 1 F pz 100 -0.630961 4 F pz
129 -0.630974 5 F pz 158 -0.630986 6 F pz
16 -0.504798 1 F py 103 -0.504791 4 F py
Vector 79 Occ=0.000000D+00 E= 1.347179D+00
MO Center= -4.9D-06, 1.6D-06, -1.1D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.575269 2 C s 68 -22.575202 3 C s
43 -8.200471 2 C s 72 8.200471 3 C s
35 -6.607057 2 C s 64 6.607044 3 C s
56 -4.530136 2 C dyy 85 4.530117 3 C dyy
58 -4.487232 2 C dzz 87 4.487206 3 C dzz
Vector 80 Occ=0.000000D+00 E= 1.356246D+00
MO Center= 5.6D-06, -8.5D-07, -3.3D-06, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.001952 1 F s 97 4.001953 4 F s
126 -4.002000 5 F s 155 -4.001985 6 F s
40 1.758257 2 C px 44 -1.766015 2 C px
69 -1.758240 3 C px 73 1.766013 3 C px
14 -1.370316 1 F s 101 -1.370312 4 F s
Vector 81 Occ=0.000000D+00 E= 1.370040D+00
MO Center= 1.2D-05, -7.0D-06, -1.1D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.052530 2 C py 74 -1.052526 3 C py
46 -0.865448 2 C pz 75 0.865460 3 C pz
12 0.777633 1 F py 99 -0.777648 4 F py
128 -0.777648 5 F py 157 0.777641 6 F py
13 -0.639425 1 F pz 100 0.639432 4 F pz
Vector 82 Occ=0.000000D+00 E= 1.385977D+00
MO Center= -4.2D-06, 8.9D-07, -4.4D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.017635 2 C px 69 -4.017597 3 C px
10 2.557295 1 F s 97 2.557262 4 F s
126 -2.557275 5 F s 155 -2.557269 6 F s
14 2.079804 1 F s 101 2.079822 4 F s
130 -2.079840 5 F s 159 -2.079879 6 F s
Vector 83 Occ=0.000000D+00 E= 1.388735D+00
MO Center= -1.5D-05, 7.6D-06, 8.9D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.851941 2 C s 68 2.852367 3 C s
58 -1.187671 2 C dzz 87 -1.187694 3 C dzz
56 -1.086231 2 C dyy 85 -1.086272 3 C dyy
127 1.043361 5 F px 156 -1.043382 6 F px
53 -0.886290 2 C dxx 82 -0.886294 3 C dxx
Vector 84 Occ=0.000000D+00 E= 1.401652D+00
MO Center= 1.3D-05, -1.7D-05, -1.6D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.190779 2 C s 68 -12.190712 3 C s
10 -3.854751 1 F s 97 3.854760 4 F s
126 3.854725 5 F s 155 -3.854695 6 F s
57 2.613723 2 C dyz 86 -2.613734 3 C dyz
43 -1.779383 2 C s 72 1.779387 3 C s
Vector 85 Occ=0.000000D+00 E= 1.410879D+00
MO Center= 7.0D-06, 1.7D-06, 1.7D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.094171 2 C px 69 1.094176 3 C px
10 1.045171 1 F s 97 -1.045159 4 F s
126 1.045555 5 F s 155 -1.045535 6 F s
131 0.920030 5 F px 160 0.920034 6 F px
127 -0.884484 5 F px 156 -0.884494 6 F px
Vector 86 Occ=0.000000D+00 E= 1.470895D+00
MO Center= 2.5D-06, -1.4D-06, -1.6D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.599278 1 F s 97 -1.599283 4 F s
126 1.599247 5 F s 155 -1.599241 6 F s
11 0.954787 1 F px 98 0.954793 4 F px
129 0.783311 5 F pz 158 0.783307 6 F pz
128 0.644094 5 F py 157 0.644092 6 F py
Vector 87 Occ=0.000000D+00 E= 1.496242D+00
MO Center= 6.1D-07, 5.5D-07, -1.8D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.185308 2 C s 72 -10.185306 3 C s
42 7.305275 2 C pz 71 7.305287 3 C pz
41 6.006871 2 C py 70 6.006887 3 C py
40 -5.460438 2 C px 69 -5.460450 3 C px
39 -5.312054 2 C s 68 5.312087 3 C s
Vector 88 Occ=0.000000D+00 E= 1.514444D+00
MO Center= 1.4D-06, 3.3D-07, -7.8D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.815970 1 F s 97 3.815969 4 F s
126 3.815905 5 F s 155 3.815911 6 F s
53 -1.731810 2 C dxx 82 -1.731828 3 C dxx
11 1.620060 1 F px 98 -1.620053 4 F px
58 -1.351442 2 C dzz 87 -1.351462 3 C dzz
Vector 89 Occ=0.000000D+00 E= 1.727734D+00
MO Center= 7.7D-06, 4.4D-06, 9.6D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.022922 2 C s 68 -11.022926 3 C s
43 5.618994 2 C s 72 -5.618994 3 C s
53 -5.430932 2 C dxx 82 5.430910 3 C dxx
35 -5.383697 2 C s 64 5.383690 3 C s
10 4.193567 1 F s 97 -4.193620 4 F s
Vector 90 Occ=0.000000D+00 E= 1.759667D+00
MO Center= -5.2D-06, -1.7D-06, -5.9D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.900239 2 C px 69 -4.900255 3 C px
10 2.234392 1 F s 97 2.234292 4 F s
126 -2.234415 5 F s 155 -2.234323 6 F s
42 2.185290 2 C pz 71 -2.185267 3 C pz
14 2.018120 1 F s 101 2.018180 4 F s
Vector 91 Occ=0.000000D+00 E= 1.933040D+00
MO Center= -5.3D-05, 5.2D-05, 6.3D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.661081 5 F dxy 170 0.661127 6 F dxy
142 -0.543595 5 F dxz 171 -0.543629 6 F dxz
25 0.376715 1 F dxy 112 0.376700 4 F dxy
27 0.346726 1 F dyy 29 -0.346731 1 F dzz
114 0.346694 4 F dyy 116 -0.346699 4 F dzz
Vector 92 Occ=0.000000D+00 E= 1.937113D+00
MO Center= 4.8D-05, -5.4D-05, -6.5D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.661517 5 F dxy 170 -0.661470 6 F dxy
142 -0.543947 5 F dxz 171 0.543905 6 F dxz
27 -0.388806 1 F dyy 29 0.388802 1 F dzz
114 0.388828 4 F dyy 116 -0.388830 4 F dzz
25 -0.262619 1 F dxy 112 0.262653 4 F dxy
Vector 93 Occ=0.000000D+00 E= 1.944233D+00
MO Center= 2.1D-06, 5.0D-06, 6.3D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.383315 5 F dxy 170 -0.383323 6 F dxy
27 0.380841 1 F dyy 29 -0.380844 1 F dzz
114 -0.380843 4 F dyy 116 0.380846 4 F dzz
143 -0.339996 5 F dyy 145 0.339997 5 F dzz
172 0.339995 6 F dyy 174 -0.340001 6 F dzz
Vector 94 Occ=0.000000D+00 E= 2.002946D+00
MO Center= 3.8D-06, -3.6D-06, -4.7D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.627890 2 C py 70 -0.627902 3 C py
42 -0.516305 2 C pz 71 0.516292 3 C pz
25 -0.406806 1 F dxy 112 -0.406790 4 F dxy
143 0.378164 5 F dyy 145 -0.378141 5 F dzz
172 0.378132 6 F dyy 174 -0.378154 6 F dzz
Vector 95 Occ=0.000000D+00 E= 2.004800D+00
MO Center= 8.3D-07, 3.5D-07, 5.0D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.747662 1 F dyz 115 -0.747650 4 F dyz
144 0.484907 5 F dyz 173 -0.484884 6 F dyz
140 0.364170 5 F dxx 169 -0.364168 6 F dxx
36 0.336990 2 C px 65 0.336986 3 C px
10 0.261506 1 F s 97 -0.261479 4 F s
Vector 96 Occ=0.000000D+00 E= 2.142441D+00
MO Center= 2.7D-06, -4.8D-07, -2.1D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.648985 2 C px 69 -4.648993 3 C px
14 2.262784 1 F s 101 2.262782 4 F s
130 -2.262806 5 F s 159 -2.262819 6 F s
42 2.073226 2 C pz 71 -2.073223 3 C pz
10 2.051116 1 F s 97 2.051115 4 F s
Vector 97 Occ=0.000000D+00 E= 2.202203D+00
MO Center= 3.8D-05, -2.2D-05, -4.2D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.740722 2 C s 68 1.740977 3 C s
10 0.895050 1 F s 97 0.895176 4 F s
126 0.895198 5 F s 155 0.895100 6 F s
28 0.783427 1 F dyz 53 -0.780382 2 C dxx
82 -0.780539 3 C dxx 115 0.783481 4 F dyz
Vector 98 Occ=0.000000D+00 E= 2.209922D+00
MO Center= -8.0D-06, -1.1D-05, 4.5D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.544295 1 F dxy 112 -0.544298 4 F dxy
141 0.472213 5 F dxy 170 -0.472258 6 F dxy
26 -0.447532 1 F dxz 113 0.447493 4 F dxz
142 -0.387823 5 F dxz 171 0.387768 6 F dxz
33 -0.383728 2 C py 62 -0.383727 3 C py
Vector 99 Occ=0.000000D+00 E= 2.212586D+00
MO Center= -3.3D-05, 2.8D-05, 3.6D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.761147 2 C s 68 -4.761064 3 C s
35 -3.126767 2 C s 53 -3.120483 2 C dxx
64 3.126750 3 C s 82 3.120444 3 C dxx
10 2.242212 1 F s 97 -2.242162 4 F s
126 -2.241869 5 F s 155 2.241935 6 F s
Vector 100 Occ=0.000000D+00 E= 2.212743D+00
MO Center= 1.3D-05, 1.9D-05, -3.9D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.600143 1 F dxy 112 0.599883 4 F dxy
54 0.564017 2 C dxy 83 0.565607 3 C dxy
26 -0.493193 1 F dxz 113 -0.493556 4 F dxz
55 -0.465374 2 C dxz 84 -0.463452 3 C dxz
143 0.459725 5 F dyy 174 -0.459157 6 F dzz
Vector 101 Occ=0.000000D+00 E= 2.218900D+00
MO Center= -9.9D-06, -1.3D-05, 1.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.713938 1 F s 97 -0.713892 4 F s
126 0.714863 5 F s 155 -0.714852 6 F s
40 0.705191 2 C px 69 0.705154 3 C px
26 -0.668850 1 F dxz 113 0.668933 4 F dxz
25 -0.550069 1 F dxy 112 0.549952 4 F dxy
Vector 102 Occ=0.000000D+00 E= 2.501082D+00
MO Center= 2.2D-07, -1.4D-07, -1.1D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.911540 2 C dyy 58 -0.911544 2 C dzz
85 0.911541 3 C dyy 87 -0.911544 3 C dzz
54 -0.828624 2 C dxy 83 -0.828601 3 C dxy
141 0.712405 5 F dxy 170 0.712408 6 F dxy
55 0.681331 2 C dxz 84 0.681350 3 C dxz
Vector 103 Occ=0.000000D+00 E= 2.544626D+00
MO Center= 2.6D-06, -4.5D-06, -6.3D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.829612 2 C px 69 1.829659 3 C px
10 1.660938 1 F s 97 -1.660949 4 F s
126 1.660926 5 F s 155 -1.660920 6 F s
14 1.518626 1 F s 101 -1.518651 4 F s
130 1.518621 5 F s 159 -1.518592 6 F s
Vector 104 Occ=0.000000D+00 E= 2.673384D+00
MO Center= 2.9D-06, 3.0D-06, -3.5D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.434056 2 C dxy 83 -1.434103 3 C dxy
55 -1.179230 2 C dxz 84 1.179178 3 C dxz
25 0.771242 1 F dxy 112 -0.771270 4 F dxy
26 -0.634200 1 F dxz 113 0.634172 4 F dxz
56 0.525859 2 C dyy 58 -0.525865 2 C dzz
Vector 105 Occ=0.000000D+00 E= 2.687190D+00
MO Center= -4.7D-06, 1.7D-06, 8.2D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.792110 2 C px 69 -3.792087 3 C px
14 2.267702 1 F s 101 2.267673 4 F s
130 -2.267701 5 F s 159 -2.267718 6 F s
42 1.691099 2 C pz 71 -1.691090 3 C pz
10 1.548465 1 F s 97 1.548441 4 F s
Vector 106 Occ=0.000000D+00 E= 2.760558D+00
MO Center= -1.6D-06, 2.7D-06, 2.6D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.841599 2 C py 66 0.841596 3 C py
38 -0.692014 2 C pz 67 -0.692012 3 C pz
33 -0.574736 2 C py 62 -0.574734 3 C py
34 0.472585 2 C pz 63 0.472585 3 C pz
25 -0.408350 1 F dxy 112 0.408347 4 F dxy
Vector 107 Occ=0.000000D+00 E= 2.785287D+00
MO Center= 4.4D-07, 8.4D-07, -4.0D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.825987 2 C s 68 2.825972 3 C s
10 -2.143546 1 F s 97 -2.143558 4 F s
126 -2.143558 5 F s 155 -2.143539 6 F s
11 -1.134559 1 F px 42 1.140057 2 C pz
71 -1.140047 3 C pz 98 1.134566 4 F px
Vector 108 Occ=0.000000D+00 E= 2.909473D+00
MO Center= 1.1D-06, -1.6D-06, -2.5D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.087815 2 C py 66 -1.087817 3 C py
38 -0.894472 2 C pz 67 0.894476 3 C pz
33 -0.707889 2 C py 62 0.707893 3 C py
41 -0.649949 2 C py 70 0.649962 3 C py
34 0.582080 2 C pz 63 -0.582081 3 C pz
Vector 109 Occ=0.000000D+00 E= 3.044699D+00
MO Center= 1.7D-05, -1.8D-05, -2.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.497498 2 C s 68 2.497421 3 C s
56 -0.748147 2 C dyy 85 -0.748237 3 C dyy
58 -0.715668 2 C dzz 87 -0.715784 3 C dzz
51 -0.672766 2 C dyz 80 -0.672752 3 C dyz
26 0.556514 1 F dxz 113 0.556549 4 F dxz
Vector 110 Occ=0.000000D+00 E= 3.063239D+00
MO Center= -3.1D-06, 4.3D-06, 5.3D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.481795 1 F s 97 -4.481788 4 F s
126 -4.481833 5 F s 155 4.481843 6 F s
35 -4.327611 2 C s 64 4.327536 3 C s
53 -3.442806 2 C dxx 82 3.442764 3 C dxx
57 -3.173507 2 C dyz 86 3.173551 3 C dyz
Vector 111 Occ=0.000000D+00 E= 3.065276D+00
MO Center= -5.8D-07, 2.1D-06, 5.3D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.546148 2 C dyy 52 -0.546087 2 C dzz
79 -0.546146 3 C dyy 81 0.546090 3 C dzz
48 -0.496464 2 C dxy 77 0.496456 3 C dxy
49 0.408156 2 C dxz 78 -0.408168 3 C dxz
37 0.314163 2 C py 66 0.314163 3 C py
Vector 112 Occ=0.000000D+00 E= 3.091590D+00
MO Center= -1.0D-05, 1.3D-05, 1.3D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.866099 2 C s 68 2.866064 3 C s
55 -2.412690 2 C dxz 84 -2.412657 3 C dxz
54 -1.983893 2 C dxy 83 -1.983848 3 C dxy
57 1.889895 2 C dyz 86 1.889828 3 C dyz
35 -1.839958 2 C s 64 -1.840057 3 C s
Vector 113 Occ=0.000000D+00 E= 3.133952D+00
MO Center= 3.6D-06, 2.5D-06, 3.0D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.822408 2 C s 72 -7.822410 3 C s
10 4.110678 1 F s 97 -4.110649 4 F s
126 -4.110610 5 F s 155 4.110606 6 F s
39 4.013704 2 C s 68 -4.013782 3 C s
53 -3.805851 2 C dxx 82 3.805843 3 C dxx
Vector 114 Occ=0.000000D+00 E= 3.194352D+00
MO Center= -1.2D-06, -1.3D-07, -1.8D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.529499 2 C dxx 82 4.529527 3 C dxx
57 -4.444095 2 C dyz 86 -4.444070 3 C dyz
55 -4.039851 2 C dxz 84 -4.039816 3 C dxz
54 -3.321822 2 C dxy 83 -3.321816 3 C dxy
10 -3.197747 1 F s 97 -3.197772 4 F s
Vector 115 Occ=0.000000D+00 E= 3.223612D+00
MO Center= -1.1D-06, 1.9D-06, 7.6D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.919050 2 C dxy 77 0.919047 3 C dxy
49 -0.755707 2 C dxz 78 -0.755705 3 C dxz
54 -0.378151 2 C dxy 83 -0.378135 3 C dxy
50 0.337005 2 C dyy 52 -0.337003 2 C dzz
79 0.337002 3 C dyy 81 -0.337005 3 C dzz
Vector 116 Occ=0.000000D+00 E= 3.245852D+00
MO Center= -2.1D-06, 4.1D-06, 3.6D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.783217 2 C s 68 1.783192 3 C s
57 0.977018 2 C dyz 86 0.977010 3 C dyz
38 0.690299 2 C pz 67 -0.690303 3 C pz
51 -0.664914 2 C dyz 80 -0.664915 3 C dyz
10 -0.601006 1 F s 97 -0.600988 4 F s
Vector 117 Occ=0.000000D+00 E= 3.312993D+00
MO Center= -2.3D-06, 1.9D-06, 1.4D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.766107 2 C px 65 1.766100 3 C px
10 1.308090 1 F s 97 -1.308103 4 F s
126 1.308388 5 F s 155 -1.308391 6 F s
53 -1.100313 2 C dxx 82 1.100324 3 C dxx
57 1.079759 2 C dyz 86 -1.079757 3 C dyz
Vector 118 Occ=0.000000D+00 E= 3.347604D+00
MO Center= 1.0D-06, -5.3D-08, -1.8D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.967731 2 C dxy 77 -0.967733 3 C dxy
54 -0.873894 2 C dxy 83 0.873899 3 C dxy
49 -0.795727 2 C dxz 78 0.795729 3 C dxz
55 0.718531 2 C dxz 84 -0.718529 3 C dxz
50 0.354858 2 C dyy 52 -0.354852 2 C dzz
Vector 119 Occ=0.000000D+00 E= 3.447849D+00
MO Center= 7.0D-07, -1.9D-06, -3.0D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -1.756567 2 C px 69 1.756578 3 C px
36 1.668240 2 C px 65 -1.668242 3 C px
14 -1.297574 1 F s 101 -1.297571 4 F s
130 1.297595 5 F s 159 1.297605 6 F s
53 -1.265828 2 C dxx 82 -1.265813 3 C dxx
Vector 120 Occ=0.000000D+00 E= 3.561063D+00
MO Center= 6.0D-07, 5.2D-07, -1.0D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.649982 2 C dyy 58 0.649981 2 C dzz
85 -0.649987 3 C dyy 87 0.649976 3 C dzz
41 0.639184 2 C py 70 -0.639175 3 C py
50 0.627079 2 C dyy 52 -0.627081 2 C dzz
79 0.627082 3 C dyy 81 -0.627079 3 C dzz
Vector 121 Occ=0.000000D+00 E= 3.635880D+00
MO Center= 9.0D-07, -2.1D-08, -2.0D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.375068 2 C pz 71 4.375068 3 C pz
43 -3.995590 2 C s 72 3.995590 3 C s
41 3.597462 2 C py 70 3.597468 3 C py
39 -3.567954 2 C s 68 3.567956 3 C s
40 -3.270203 2 C px 69 -3.270197 3 C px
Vector 122 Occ=0.000000D+00 E= 3.728256D+00
MO Center= -6.7D-06, 8.1D-06, 8.5D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.756573 2 C s 68 -8.756519 3 C s
43 2.307550 2 C s 72 -2.307546 3 C s
35 -1.984631 2 C s 64 1.984584 3 C s
10 1.691926 1 F s 97 -1.691859 4 F s
126 -1.691928 5 F s 155 1.691985 6 F s
Vector 123 Occ=0.000000D+00 E= 3.759225D+00
MO Center= 5.8D-06, -7.2D-06, -9.6D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.770878 1 F s 97 3.770888 4 F s
126 3.770862 5 F s 155 3.770836 6 F s
39 2.469542 2 C s 68 2.469673 3 C s
35 -2.294717 2 C s 64 -2.294739 3 C s
11 1.586927 1 F px 98 -1.586928 4 F px
Vector 124 Occ=0.000000D+00 E= 3.874102D+00
MO Center= 1.3D-06, 2.9D-07, -2.5D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.420821 1 F s 97 -3.420821 4 F s
126 3.420766 5 F s 155 -3.420775 6 F s
27 -1.092508 1 F dyy 114 1.092509 4 F dyy
14 -1.071335 1 F s 29 -1.076614 1 F dzz
101 1.071337 4 F s 116 1.076614 4 F dzz
Vector 125 Occ=0.000000D+00 E= 4.091414D+00
MO Center= -1.0D-06, 3.0D-06, 3.0D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.932526 1 F s 97 4.932510 4 F s
126 -4.933101 5 F s 155 -4.933127 6 F s
40 3.669895 2 C px 69 -3.669896 3 C px
42 1.636654 2 C pz 71 -1.636648 3 C pz
41 1.345778 2 C py 70 -1.345764 3 C py
Vector 126 Occ=0.000000D+00 E= 4.129328D+00
MO Center= 2.2D-06, -1.4D-06, -1.5D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.353148 1 F s 97 3.353163 4 F s
126 3.352381 5 F s 155 3.352371 6 F s
39 -1.980945 2 C s 68 -1.980971 3 C s
24 -1.135915 1 F dxx 111 -1.135917 4 F dxx
145 -1.023713 5 F dzz 174 -1.023712 6 F dzz
Vector 127 Occ=0.000000D+00 E= 4.172710D+00
MO Center= 5.1D-07, -1.1D-06, -1.5D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.372042 1 F s 97 -1.372091 4 F s
126 1.368821 5 F s 155 -1.368776 6 F s
24 -1.107085 1 F dxx 111 1.107090 4 F dxx
36 -1.023229 2 C px 65 -1.023215 3 C px
145 -0.808713 5 F dzz 174 0.808704 6 F dzz
Vector 128 Occ=0.000000D+00 E= 4.180487D+00
MO Center= -3.4D-06, 1.7D-06, 2.0D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.723842 2 C s 72 -8.723841 3 C s
10 4.068334 1 F s 97 -4.068312 4 F s
126 -4.069449 5 F s 155 4.069450 6 F s
14 -1.475791 1 F s 101 1.475790 4 F s
130 1.476348 5 F s 159 -1.476350 6 F s
Vector 129 Occ=0.000000D+00 E= 4.406871D+00
MO Center= 1.1D-06, -4.8D-07, -1.4D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.434142 1 F s 97 1.434154 4 F s
126 -1.434125 5 F s 155 -1.434120 6 F s
36 -1.275794 2 C px 65 1.275794 3 C px
53 -1.179813 2 C dxx 82 -1.179817 3 C dxx
14 -1.170579 1 F s 101 -1.170582 4 F s
Vector 130 Occ=0.000000D+00 E= 4.670696D+00
MO Center= 7.9D-07, 1.1D-07, -1.2D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.361517 2 C s 68 -3.361515 3 C s
35 -2.092024 2 C s 64 2.092026 3 C s
38 2.080414 2 C pz 67 2.080414 3 C pz
43 -1.778005 2 C s 72 1.778005 3 C s
37 1.710652 2 C py 66 1.710654 3 C py
Vector 131 Occ=0.000000D+00 E= 6.223065D+00
MO Center= -2.9D-05, 1.7D-05, 2.1D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.588714 1 F py 95 -0.588692 4 F py
124 0.588699 5 F py 153 -0.588708 6 F py
4 -0.486192 1 F py 9 -0.484082 1 F pz
91 0.486173 4 F py 96 0.484064 4 F pz
120 -0.486179 5 F py 125 -0.484069 5 F pz
Vector 132 Occ=0.000000D+00 E= 6.246337D+00
MO Center= 1.3D-05, -2.3D-05, -2.8D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.594455 1 F py 95 0.594468 4 F py
124 -0.594514 5 F py 153 -0.594495 6 F py
4 -0.486534 1 F py 9 -0.488804 1 F pz
91 -0.486545 4 F py 96 -0.488812 4 F pz
120 0.486583 5 F py 125 0.488853 5 F pz
Vector 133 Occ=0.000000D+00 E= 6.248365D+00
MO Center= -5.0D-06, 2.1D-05, 2.5D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.596610 1 F py 95 0.596604 4 F py
124 0.596553 5 F py 153 0.596572 6 F py
9 -0.490572 1 F pz 96 -0.490566 4 F pz
125 -0.490525 5 F pz 154 -0.490542 6 F pz
4 -0.487281 1 F py 91 -0.487275 4 F py
Vector 134 Occ=0.000000D+00 E= 6.285809D+00
MO Center= 2.2D-05, -1.5D-05, -1.8D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.603288 1 F py 95 -0.603309 4 F py
124 -0.603295 5 F py 153 0.603287 6 F py
9 -0.496051 1 F pz 96 0.496060 4 F pz
125 0.496068 5 F pz 154 -0.496059 6 F pz
4 -0.487721 1 F py 91 0.487737 4 F py
Vector 135 Occ=0.000000D+00 E= 6.295573D+00
MO Center= -1.5D-05, -4.4D-06, -5.2D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.743987 5 F px 152 -0.743977 6 F px
39 0.664659 2 C s 68 0.664662 3 C s
119 -0.604272 5 F px 148 0.604264 6 F px
9 0.587619 1 F pz 96 -0.587612 4 F pz
8 0.483166 1 F py 95 -0.483154 4 F py
Vector 136 Occ=0.000000D+00 E= 6.324523D+00
MO Center= -2.5D-07, 2.1D-05, 2.6D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.735224 5 F px 152 0.735252 6 F px
9 0.608359 1 F pz 96 0.608358 4 F pz
119 -0.585132 5 F px 148 -0.585154 6 F px
127 -0.537037 5 F px 156 -0.537053 6 F px
8 0.500239 1 F py 95 0.500231 4 F py
Vector 137 Occ=0.000000D+00 E= 6.356385D+00
MO Center= 2.5D-05, -1.2D-05, -1.5D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.714880 5 F px 152 -0.714874 6 F px
9 -0.608966 1 F pz 96 0.608985 4 F pz
40 -0.583005 2 C px 69 0.582994 3 C px
119 -0.563086 5 F px 148 0.563081 6 F px
8 -0.500733 1 F py 95 0.500750 4 F py
Vector 138 Occ=0.000000D+00 E= 6.388327D+00
MO Center= -9.5D-06, -4.8D-06, -5.8D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.088606 2 C s 72 -5.088607 3 C s
42 1.717862 2 C pz 71 1.717860 3 C pz
41 1.412538 2 C py 70 1.412542 3 C py
40 -1.284031 2 C px 69 -1.284037 3 C px
14 -1.149519 1 F s 101 1.149523 4 F s
Vector 139 Occ=0.000000D+00 E= 6.458100D+00
MO Center= 3.8D-06, -2.7D-06, -3.3D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.928142 2 C s 68 0.928159 3 C s
10 -0.843123 1 F s 97 -0.843117 4 F s
126 -0.843108 5 F s 155 -0.843117 6 F s
7 0.779573 1 F px 94 -0.779575 4 F px
11 -0.671048 1 F px 98 0.671047 4 F px
Vector 140 Occ=0.000000D+00 E= 6.750634D+00
MO Center= -8.5D-07, 3.3D-06, 3.6D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.132057 2 C pz 67 1.132054 3 C pz
55 1.091570 2 C dxz 84 -1.091564 3 C dxz
43 -1.077596 2 C s 72 1.077596 3 C s
37 0.930851 2 C py 66 0.930851 3 C py
54 0.897564 2 C dxy 83 -0.897557 3 C dxy
Vector 141 Occ=0.000000D+00 E= 6.844928D+00
MO Center= 7.4D-06, -8.5D-06, -1.1D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.863278 1 F px 94 0.863288 4 F px
36 0.706115 2 C px 65 0.706117 3 C px
125 0.624424 5 F pz 154 0.624416 6 F pz
3 -0.619349 1 F px 90 -0.619356 4 F px
124 0.513445 5 F py 153 0.513441 6 F py
Vector 142 Occ=0.000000D+00 E= 7.012511D+00
MO Center= -8.7D-06, 7.8D-06, 9.0D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.691903 2 C px 69 -2.691905 3 C px
14 1.563736 1 F s 101 1.563729 4 F s
130 -1.563742 5 F s 159 -1.563749 6 F s
42 1.200462 2 C pz 71 -1.200455 3 C pz
41 0.987108 2 C py 70 -0.987096 3 C py
Vector 143 Occ=0.000000D+00 E= 8.473231D+00
MO Center= 7.8D-08, 1.2D-06, -3.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.639399 2 C s 64 4.639404 3 C s
39 4.263112 2 C s 68 4.263088 3 C s
47 -2.238247 2 C dxx 76 -2.238245 3 C dxx
50 -2.194139 2 C dyy 52 -2.195662 2 C dzz
79 -2.194138 3 C dyy 81 -2.195661 3 C dzz
Vector 144 Occ=0.000000D+00 E= 8.848174D+00
MO Center= 7.1D-07, 6.8D-07, -1.0D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.847574 2 C s 68 -8.847569 3 C s
35 3.476580 2 C s 64 -3.476589 3 C s
53 -2.738072 2 C dxx 82 2.738070 3 C dxx
58 -2.492069 2 C dzz 87 2.492067 3 C dzz
56 -2.467048 2 C dyy 85 2.467046 3 C dyy
Vector 145 Occ=0.000000D+00 E= 8.974232D+00
MO Center= -4.8D-05, 5.0D-05, 6.1D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.742493 5 F dxy 164 -0.742544 6 F dxy
136 -0.610535 5 F dxz 165 0.610573 6 F dxz
21 -0.448484 1 F dyy 23 0.448483 1 F dzz
108 0.448452 4 F dyy 110 -0.448453 4 F dzz
141 -0.347992 5 F dxy 170 0.348015 6 F dxy
Vector 146 Occ=0.000000D+00 E= 8.981771D+00
MO Center= 3.3D-05, -5.6D-05, -6.8D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.747220 5 F dxy 164 0.747162 6 F dxy
136 -0.614420 5 F dxz 165 -0.614370 6 F dxz
21 0.441851 1 F dyy 23 -0.441850 1 F dzz
108 0.441871 4 F dyy 110 -0.441873 4 F dzz
141 -0.352395 5 F dxy 170 -0.352368 6 F dxy
Vector 147 Occ=0.000000D+00 E= 8.991669D+00
MO Center= 6.2D-06, 1.2D-05, 1.5D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.515399 5 F dxy 164 -0.515418 6 F dxy
21 0.458304 1 F dyy 23 -0.458303 1 F dzz
108 -0.458308 4 F dyy 110 0.458306 4 F dzz
136 -0.423787 5 F dxz 165 0.423802 6 F dxz
137 -0.349623 5 F dyy 139 0.349627 5 F dzz
Vector 148 Occ=0.000000D+00 E= 9.048932D+00
MO Center= 8.6D-06, -7.2D-06, -8.7D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.425994 1 F dyy 23 -0.425996 1 F dzz
108 0.426003 4 F dyy 110 -0.426004 4 F dzz
135 -0.405423 5 F dxy 137 0.406000 5 F dyy
139 -0.405991 5 F dzz 164 -0.405430 6 F dxy
166 0.405991 6 F dyy 168 -0.405988 6 F dzz
Vector 149 Occ=0.000000D+00 E= 9.066487D+00
MO Center= 9.0D-06, -1.0D-05, -1.2D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.876331 1 F dyz 109 -0.876343 4 F dyz
134 0.492862 5 F dxx 163 -0.492856 6 F dxx
28 -0.441118 1 F dyz 115 0.441124 4 F dyz
138 0.422072 5 F dyz 167 -0.422064 6 F dyz
20 0.302681 1 F dxz 107 -0.302691 4 F dxz
Vector 150 Occ=0.000000D+00 E= 9.079007D+00
MO Center= -2.6D-05, 1.3D-06, 1.9D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.145685 2 C s 68 -1.145676 3 C s
22 -0.954313 1 F dyz 109 0.954284 4 F dyz
53 -0.757633 2 C dxx 82 0.757635 3 C dxx
35 -0.608859 2 C s 64 0.608872 3 C s
58 -0.566374 2 C dzz 87 0.566362 3 C dzz
Vector 151 Occ=0.000000D+00 E= 9.087854D+00
MO Center= 9.3D-06, 1.6D-05, 2.0D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.895590 2 C px 69 -0.895589 3 C px
22 0.868658 1 F dyz 109 0.868664 4 F dyz
10 0.575701 1 F s 97 0.575689 4 F s
126 -0.575721 5 F s 155 -0.575711 6 F s
134 -0.494972 5 F dxx 163 -0.494985 6 F dxx
Vector 152 Occ=0.000000D+00 E= 9.109246D+00
MO Center= 1.1D-05, -7.3D-06, -8.8D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.941288 1 F dyz 109 0.941301 4 F dyz
35 -0.770855 2 C s 64 -0.770845 3 C s
138 0.528099 5 F dyz 167 0.528096 6 F dyz
39 -0.523415 2 C s 68 -0.523406 3 C s
28 -0.493205 1 F dyz 115 -0.493211 4 F dyz
Vector 153 Occ=0.000000D+00 E= 9.153651D+00
MO Center= -2.9D-06, 1.0D-06, 8.2D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.705212 1 F dxy 106 0.705234 4 F dxy
20 -0.579880 1 F dxz 107 -0.579847 4 F dxz
137 0.480735 5 F dyy 139 -0.480717 5 F dzz
166 0.480728 6 F dyy 168 -0.480729 6 F dzz
25 -0.391068 1 F dxy 112 -0.391079 4 F dxy
Vector 154 Occ=0.000000D+00 E= 9.171014D+00
MO Center= -4.3D-06, 2.6D-07, 1.2D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.696002 1 F dxz 107 -0.696026 4 F dxz
138 -0.596302 5 F dyz 167 0.596304 6 F dyz
19 0.572321 1 F dxy 106 -0.572283 4 F dxy
136 0.506638 5 F dxz 165 -0.506641 6 F dxz
135 0.416598 5 F dxy 164 -0.416593 6 F dxy
Vector 155 Occ=0.000000D+00 E= 9.221056D+00
MO Center= 5.1D-06, -3.0D-06, -3.4D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.734307 1 F dxy 106 -0.734316 4 F dxy
20 -0.603799 1 F dxz 107 0.603799 4 F dxz
135 0.559130 5 F dxy 164 -0.559124 6 F dxy
136 -0.459758 5 F dxz 165 0.459757 6 F dxz
25 -0.430372 1 F dxy 112 0.430376 4 F dxy
Vector 156 Occ=0.000000D+00 E= 9.274486D+00
MO Center= -4.1D-06, 2.9D-06, 3.7D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.682495 1 F dxy 106 0.682491 4 F dxy
135 -0.649051 5 F dxy 164 -0.649050 6 F dxy
20 -0.561196 1 F dxz 107 -0.561191 4 F dxz
136 0.533691 5 F dxz 165 0.533695 6 F dxz
25 -0.416655 1 F dxy 112 -0.416652 4 F dxy
Vector 157 Occ=0.000000D+00 E= 9.358379D+00
MO Center= 3.2D-06, -9.0D-07, -1.1D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.726110 1 F dxy 106 -0.726121 4 F dxy
20 -0.597064 1 F dxz 107 0.597057 4 F dxz
137 -0.484678 5 F dyy 139 0.484677 5 F dzz
166 0.484679 6 F dyy 168 -0.484677 6 F dzz
25 -0.475412 1 F dxy 112 0.475419 4 F dxy
Vector 158 Occ=0.000000D+00 E= 9.520504D+00
MO Center= 2.9D-06, -1.7D-06, -1.7D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.343574 2 C dxx 82 1.343574 3 C dxx
57 -1.318276 2 C dyz 86 -1.318272 3 C dyz
55 -1.198362 2 C dxz 84 -1.198366 3 C dxz
40 1.083320 2 C px 69 -1.083323 3 C px
54 -0.985364 2 C dxy 83 -0.985364 3 C dxy
Vector 159 Occ=0.000000D+00 E= 9.615942D+00
MO Center= 5.9D-06, -1.0D-05, -1.2D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.783786 2 C dxz 84 -0.783805 3 C dxz
20 0.761906 1 F dxz 107 0.761918 4 F dxz
54 -0.644491 2 C dxy 83 -0.644496 3 C dxy
19 0.626497 1 F dxy 106 0.626504 4 F dxy
26 -0.592433 1 F dxz 113 -0.592441 4 F dxz
Vector 160 Occ=0.000000D+00 E= 9.658684D+00
MO Center= -2.1D-06, 2.4D-06, 3.1D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.983585 1 F s 97 -0.983577 4 F s
126 0.983666 5 F s 155 -0.983675 6 F s
36 0.686973 2 C px 65 0.686968 3 C px
138 -0.660497 5 F dyz 167 0.660505 6 F dyz
11 0.626710 1 F px 98 0.626705 4 F px
Vector 161 Occ=0.000000D+00 E= 9.670160D+00
MO Center= -9.1D-06, 8.8D-06, 1.1D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.568178 2 C s 72 -1.568178 3 C s
55 -1.108251 2 C dxz 84 1.108230 3 C dxz
35 0.925468 2 C s 64 -0.925474 3 C s
39 -0.918541 2 C s 68 0.918553 3 C s
54 -0.911280 2 C dxy 83 0.911266 3 C dxy
Vector 162 Occ=0.000000D+00 E= 9.788798D+00
MO Center= -3.0D-06, 7.0D-06, 8.5D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.478951 1 F s 97 1.478929 4 F s
126 1.478833 5 F s 155 1.478861 6 F s
11 0.801161 1 F px 98 -0.801150 4 F px
53 -0.717245 2 C dxx 82 -0.717230 3 C dxx
58 -0.659287 2 C dzz 87 -0.659276 3 C dzz
Vector 163 Occ=0.000000D+00 E= 9.836085D+00
MO Center= -2.6D-06, -4.0D-06, -4.6D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.887611 1 F s 97 1.887596 4 F s
126 -1.887682 5 F s 155 -1.887671 6 F s
40 1.149709 2 C px 69 -1.149707 3 C px
11 1.030710 1 F px 98 -1.030703 4 F px
53 -0.982717 2 C dxx 82 -0.982708 3 C dxx
Vector 164 Occ=0.000000D+00 E= 9.925650D+00
MO Center= 1.1D-05, -4.4D-06, -5.2D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.530870 2 C s 68 -3.530883 3 C s
10 2.638323 1 F s 97 -2.638342 4 F s
126 -2.638361 5 F s 155 2.638363 6 F s
53 -2.410974 2 C dxx 82 2.410990 3 C dxx
43 2.192936 2 C s 72 -2.192936 3 C s
Vector 165 Occ=0.000000D+00 E= 2.275596D+01
MO Center= -7.2D-06, -2.6D-06, -2.9D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.247530 1 F s 93 -4.247498 4 F s
122 4.247317 5 F s 151 -4.247286 6 F s
10 2.530203 1 F s 97 -2.530181 4 F s
126 2.530068 5 F s 155 -2.530048 6 F s
18 -1.675761 1 F dxx 21 -1.675779 1 F dyy
Vector 166 Occ=0.000000D+00 E= 2.281029D+01
MO Center= 5.2D-06, 4.8D-06, 6.1D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.234718 1 F s 93 4.234738 4 F s
122 4.234900 5 F s 151 4.234945 6 F s
10 2.854742 1 F s 97 2.854751 4 F s
126 2.854880 5 F s 155 2.854910 6 F s
18 -1.677125 1 F dxx 21 -1.679737 1 F dyy
Vector 167 Occ=0.000000D+00 E= 2.303717D+01
MO Center= 3.7D-06, -2.0D-06, -2.2D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.277010 2 C s 72 -5.277011 3 C s
6 4.248417 1 F s 93 -4.248436 4 F s
122 -4.248640 5 F s 151 4.248633 6 F s
10 2.849074 1 F s 97 -2.849085 4 F s
126 -2.849210 5 F s 155 2.849206 6 F s
Vector 168 Occ=0.000000D+00 E= 2.311398D+01
MO Center= -1.1D-06, -7.9D-07, -8.6D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.148275 1 F s 93 4.148270 4 F s
122 -4.148080 5 F s 151 -4.148072 6 F s
10 3.297450 1 F s 97 3.297444 4 F s
126 -3.297316 5 F s 155 -3.297313 6 F s
18 -1.694238 1 F dxx 21 -1.686196 1 F dyy
Vector 169 Occ=0.000000D+00 E= 3.445165D+01
MO Center= -1.2D-07, 1.5D-06, -1.4D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.066084 2 C s 68 5.066059 3 C s
35 4.127348 2 C s 64 4.127347 3 C s
31 -3.134382 2 C s 60 -3.134377 3 C s
58 -1.903295 2 C dzz 87 -1.903289 3 C dzz
50 -1.893357 2 C dyy 52 -1.887674 2 C dzz
Vector 170 Occ=0.000000D+00 E= 3.598495D+01
MO Center= 8.5D-07, 4.9D-07, -1.4D-06, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.983989 2 C s 68 -10.983989 3 C s
31 -3.287380 2 C s 60 3.287385 3 C s
35 3.074517 2 C s 64 -3.074526 3 C s
53 -3.058246 2 C dxx 82 3.058248 3 C dxx
56 -2.685397 2 C dyy 85 2.685398 3 C dyy
Vector 171 Occ=0.000000D+00 E= 8.441882D+01
MO Center= -3.9D-06, -7.3D-07, -7.2D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.579630 1 F s 93 -2.579618 4 F s
122 2.579609 5 F s 151 -2.579602 6 F s
10 2.107256 1 F s 97 -2.107245 4 F s
126 2.107239 5 F s 155 -2.107232 6 F s
2 -2.078747 1 F s 89 2.078738 4 F s
Vector 172 Occ=0.000000D+00 E= 8.470541D+01
MO Center= 6.5D-06, -2.1D-06, -2.2D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.582486 1 F s 93 2.582507 4 F s
122 2.582498 5 F s 151 2.582496 6 F s
10 2.455109 1 F s 97 2.455126 4 F s
126 2.455121 5 F s 155 2.455120 6 F s
2 -2.089137 1 F s 89 -2.089153 4 F s
Vector 173 Occ=0.000000D+00 E= 8.537846D+01
MO Center= 2.5D-06, 4.9D-06, 6.3D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.012680 2 C s 72 -5.012679 3 C s
6 2.643734 1 F s 93 -2.643738 4 F s
122 -2.643743 5 F s 151 2.643767 6 F s
10 2.538859 1 F s 97 -2.538862 4 F s
126 -2.538865 5 F s 155 2.538891 6 F s
Vector 174 Occ=0.000000D+00 E= 8.564347D+01
MO Center= -4.5D-06, -2.6D-06, -3.1D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.873246 1 F s 97 2.873233 4 F s
126 -2.873246 5 F s 155 -2.873232 6 F s
6 2.575165 1 F s 93 2.575153 4 F s
122 -2.575166 5 F s 151 -2.575149 6 F s
2 -2.122240 1 F s 89 -2.122231 4 F s
center of mass
--------------
x = 0.00000036 y = 0.00000022 z = -0.00000026
moments of inertia (a.u.)
------------------
499.149941073091 64.964025202084 79.006259190052
64.964025202084 678.839106406619 -244.871454047316
79.006259190052 -244.871454047316 582.389390800902
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 0.000001 -0.000008 -0.000008 0.000017
1 0 1 0 -0.000000 -0.000006 -0.000006 0.000011
1 0 0 1 -0.000001 0.000006 0.000006 -0.000013
2 2 0 0 -24.183615 -102.468316 -102.468316 180.753017
2 1 1 0 -0.023718 15.510702 15.510702 -31.045123
2 1 0 1 -0.028844 18.863403 18.863403 -37.755650
2 0 2 0 -22.846733 -59.264131 -59.264131 95.681529
2 0 1 1 -1.063805 -58.713334 -58.713334 116.362863
2 0 0 2 -23.265738 -82.390078 -82.390078 141.514418
Line search:
step= 1.00 grad=-1.9D-02 hess= 1.1D-02 energy= -475.683200 mode=downhill
new step= 0.85 predicted energy= -475.683450
--------
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 F 9.0000 -1.64341220 0.40911937 0.49755522
2 C 6.0000 -0.33064937 0.36374079 0.44236291
3 C 6.0000 0.33065052 -0.36373874 -0.44236466
4 F 9.0000 1.64341457 -0.40912372 -0.49755192
5 F 9.0000 -0.26385050 -1.10849761 -1.34809918
6 F 9.0000 0.26384822 1.10850116 1.34809638
Atomic Mass
-----------
F 18.998400
C 12.000000
Effective nuclear repulsion energy (a.u.) 244.9137794531
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000147258 0.0000096603 -0.0000113375
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 174
number of shells: 66
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.
--- ---------- --------- --------- ---------
F 0.50 49 11.0 434
C 0.70 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 294
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=C2F4 charge=0 mult=1 machinejob:emslcs01
Time after variat. SCF: 248.9
Time prior to 1st pass: 248.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.19 62190974
Stack Space remaining (MW): 62.26 62258132
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -475.6833830337 -7.21D+02 4.10D-04 1.67D-03 250.5
d= 0,ls=0.0,diis 2 -475.6835960393 -2.13D-04 4.42D-05 7.41D-05 252.1
d= 0,ls=0.0,diis 3 -475.6835998764 -3.84D-06 1.84D-05 3.21D-05 253.8
d= 0,ls=0.0,diis 4 -475.6836027016 -2.83D-06 3.68D-06 7.07D-07 255.3
d= 0,ls=0.0,diis 5 -475.6836027291 -2.75D-08 1.40D-06 6.48D-07 256.9
Total DFT energy = -475.683602729067
One electron energy = -1145.445646145615
Coulomb energy = 477.542688372708
Exchange-Corr. energy = -52.694424409309
Nuclear repulsion energy = 244.913779453149
Numeric. integr. density = 47.999998144299
Total iterative time = 8.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.475536D+01
MO Center= 1.7D-02, -1.3D-03, -1.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.280724 5 F s 146 -0.282080 6 F s
88 0.269931 4 F s 1 0.264320 1 F s
118 -0.238847 5 F s 147 -0.240000 6 F s
89 0.229659 4 F s 2 0.224884 1 F s
Vector 2 Occ=2.000000D+00 E=-2.475535D+01
MO Center= -6.6D-04, -1.8D-02, -2.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.324681 5 F s 146 -0.317427 6 F s
118 0.276307 5 F s 147 -0.270133 6 F s
88 0.218561 4 F s 1 -0.217124 1 F s
89 0.185969 4 F s 2 -0.184744 1 F s
43 -0.025064 2 C s 72 0.025087 3 C s
Vector 3 Occ=2.000000D+00 E=-2.475534D+01
MO Center= 5.0D-02, 1.7D-02, 2.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.327052 4 F s 1 0.314722 1 F s
89 -0.278400 4 F s 2 0.267903 1 F s
146 -0.226356 6 F s 117 0.209302 5 F s
147 -0.192711 6 F s 118 0.178196 5 F s
Vector 4 Occ=2.000000D+00 E=-2.475534D+01
MO Center= -6.6D-02, 2.7D-03, 3.2D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.291584 1 F s 88 0.271080 4 F s
117 0.270273 5 F s 146 0.263653 6 F s
2 0.248194 1 F s 89 0.230741 4 F s
118 0.230061 5 F s 147 0.224423 6 F s
Vector 5 Occ=2.000000D+00 E=-1.037321D+01
MO Center= 8.3D-05, -9.0D-05, -1.1D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.399590 2 C s 59 0.399690 3 C s
31 0.320609 2 C s 60 0.320689 3 C s
39 0.038185 2 C s 68 0.038203 3 C s
Vector 6 Occ=2.000000D+00 E=-1.037229D+01
MO Center= -8.2D-05, 9.2D-05, 1.1D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.399878 2 C s 59 -0.399778 3 C s
31 0.320327 2 C s 60 -0.320247 3 C s
39 0.072212 2 C s 68 -0.072203 3 C s
Vector 7 Occ=2.000000D+00 E=-1.331410D+00
MO Center= -3.3D-05, 3.8D-05, 4.6D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266478 1 F s 93 0.266463 4 F s
122 0.266467 5 F s 151 0.266482 6 F s
10 0.186412 1 F s 97 0.186401 4 F s
126 0.186405 5 F s 155 0.186416 6 F s
35 0.131231 2 C s 64 0.131228 3 C s
Vector 8 Occ=2.000000D+00 E=-1.317120D+00
MO Center= 3.7D-05, -3.7D-05, -4.5D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.275125 1 F s 93 -0.275141 4 F s
122 -0.275146 5 F s 151 0.275132 6 F s
10 0.196491 1 F s 97 -0.196502 4 F s
126 -0.196505 5 F s 155 0.196496 6 F s
39 0.111968 2 C s 68 -0.111970 3 C s
Vector 9 Occ=2.000000D+00 E=-1.274668D+00
MO Center= -1.9D-05, 2.0D-05, 2.4D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.291863 1 F s 93 -0.291854 4 F s
122 0.291849 5 F s 151 -0.291857 6 F s
10 0.192901 1 F s 97 -0.192894 4 F s
126 0.192889 5 F s 155 -0.192894 6 F s
2 -0.095833 1 F s 89 0.095830 4 F s
Vector 10 Occ=2.000000D+00 E=-1.263618D+00
MO Center= 1.6D-05, -2.1D-05, -2.5D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.294615 1 F s 93 0.294623 4 F s
122 -0.294620 5 F s 151 -0.294611 6 F s
10 0.218494 1 F s 97 0.218499 4 F s
126 -0.218497 5 F s 155 -0.218491 6 F s
2 -0.097805 1 F s 89 -0.097807 4 F s
Vector 11 Occ=2.000000D+00 E=-8.255794D-01
MO Center= 2.9D-07, 6.5D-07, -6.5D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.339973 2 C s 64 0.339974 3 C s
39 0.126764 2 C s 68 0.126764 3 C s
6 -0.124268 1 F s 93 -0.124268 4 F s
122 -0.124267 5 F s 151 -0.124267 6 F s
31 -0.117961 2 C s 60 -0.117962 3 C s
Vector 12 Occ=2.000000D+00 E=-6.852985D-01
MO Center= -4.2D-06, 6.3D-06, 7.7D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.219150 2 C s 64 -0.219150 3 C s
7 0.173282 1 F px 94 0.173281 4 F px
43 -0.162688 2 C s 72 0.162688 3 C s
10 -0.142426 1 F s 97 0.142425 4 F s
126 0.142426 5 F s 155 -0.142428 6 F s
Vector 13 Occ=2.000000D+00 E=-6.422818D-01
MO Center= 1.1D-05, -2.7D-06, -3.5D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.156390 5 F px 152 -0.156389 6 F px
7 0.151109 1 F px 94 -0.151113 4 F px
38 0.125939 2 C pz 67 -0.125939 3 C pz
127 0.118563 5 F px 156 -0.118563 6 F px
11 0.110518 1 F px 98 -0.110521 4 F px
Vector 14 Occ=2.000000D+00 E=-6.349070D-01
MO Center= -9.8D-06, 3.0D-06, 3.6D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.174884 1 F px 94 0.174881 4 F px
36 -0.145513 2 C px 65 -0.145512 3 C px
125 0.142760 5 F pz 154 0.142760 6 F pz
11 0.128386 1 F px 98 0.128383 4 F px
3 0.120948 1 F px 90 0.120946 4 F px
Vector 15 Occ=2.000000D+00 E=-5.919855D-01
MO Center= 3.7D-06, -5.2D-06, -6.0D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.201839 1 F px 94 -0.201840 4 F px
11 0.153966 1 F px 98 -0.153967 4 F px
125 -0.154157 5 F pz 154 0.154157 6 F pz
3 0.139699 1 F px 90 -0.139699 4 F px
36 -0.128563 2 C px 65 0.128564 3 C px
Vector 16 Occ=2.000000D+00 E=-5.780391D-01
MO Center= -5.9D-06, 7.9D-06, 8.9D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.137337 1 F py 95 0.137336 4 F py
124 0.137336 5 F py 153 0.137339 6 F py
37 0.130773 2 C py 66 0.130773 3 C py
12 0.115297 1 F py 99 0.115296 4 F py
128 0.115296 5 F py 157 0.115299 6 F py
Vector 17 Occ=2.000000D+00 E=-5.349322D-01
MO Center= 8.7D-06, -6.8D-06, -8.3D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.162498 1 F py 95 -0.162501 4 F py
124 -0.162502 5 F py 153 0.162501 6 F py
12 0.137432 1 F py 99 -0.137434 4 F py
128 -0.137435 5 F py 157 0.137434 6 F py
9 -0.133617 1 F pz 96 0.133618 4 F pz
Vector 18 Occ=2.000000D+00 E=-5.077083D-01
MO Center= -1.3D-06, 4.6D-06, 5.8D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.338461 2 C s 72 -0.338461 3 C s
123 0.177940 5 F px 152 0.177942 6 F px
9 -0.173111 1 F pz 96 -0.173111 4 F pz
127 0.154595 5 F px 156 0.154597 6 F px
13 -0.143750 1 F pz 100 -0.143751 4 F pz
Vector 19 Occ=2.000000D+00 E=-4.856521D-01
MO Center= -1.2D-05, 1.2D-05, 1.5D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179034 1 F py 95 -0.179031 4 F py
124 0.179028 5 F py 153 -0.179032 6 F py
12 0.152463 1 F py 99 -0.152460 4 F py
128 0.152457 5 F py 157 -0.152460 6 F py
9 -0.147214 1 F pz 96 0.147212 4 F pz
Vector 20 Occ=2.000000D+00 E=-4.791472D-01
MO Center= 9.5D-06, -1.3D-05, -1.6D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181258 1 F py 95 0.181261 4 F py
124 -0.181262 5 F py 153 -0.181260 6 F py
12 0.154486 1 F py 99 0.154489 4 F py
128 -0.154490 5 F py 157 -0.154488 6 F py
9 -0.149049 1 F pz 96 -0.149050 4 F pz
Vector 21 Occ=2.000000D+00 E=-4.762317D-01
MO Center= 2.1D-06, -3.0D-06, -3.7D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.232954 5 F px 152 0.232953 6 F px
127 0.198532 5 F px 156 0.198532 6 F px
9 0.165768 1 F pz 96 0.165769 4 F pz
119 0.161873 5 F px 148 0.161872 6 F px
13 0.147583 1 F pz 100 0.147584 4 F pz
Vector 22 Occ=2.000000D+00 E=-4.700483D-01
MO Center= 4.5D-06, -4.6D-06, -5.7D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.153433 1 F pz 96 -0.153435 4 F pz
125 -0.134799 5 F pz 154 0.134800 6 F pz
13 0.132193 1 F pz 100 -0.132195 4 F pz
123 0.128623 5 F px 152 -0.128622 6 F px
8 0.126163 1 F py 95 -0.126163 4 F py
Vector 23 Occ=2.000000D+00 E=-4.558007D-01
MO Center= -5.1D-06, 1.7D-06, 2.3D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.233084 5 F px 152 -0.233085 6 F px
127 0.188603 5 F px 156 -0.188603 6 F px
9 -0.181393 1 F pz 96 0.181392 4 F pz
119 0.162378 5 F px 148 -0.162378 6 F px
13 -0.152447 1 F pz 100 0.152445 4 F pz
Vector 24 Occ=2.000000D+00 E=-2.759565D-01
MO Center= 8.7D-07, 4.3D-07, -1.7D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213522 2 C py 66 0.213522 3 C py
41 0.183658 2 C py 70 0.183658 3 C py
38 -0.175572 2 C pz 67 -0.175572 3 C pz
42 -0.151016 2 C pz 71 -0.151016 3 C pz
33 0.140509 2 C py 62 0.140509 3 C py
Vector 25 Occ=0.000000D+00 E=-6.739503D-03
MO Center= 5.9D-06, -2.4D-06, -5.0D-06, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.091668 2 C s 72 1.091671 3 C s
14 -0.572121 1 F s 39 0.570942 2 C s
68 0.570948 3 C s 101 -0.572124 4 F s
130 -0.572126 5 F s 159 -0.572125 6 F s
46 0.221820 2 C pz 75 -0.221821 3 C pz
Vector 26 Occ=0.000000D+00 E= 1.055078D-02
MO Center= 1.1D-07, 1.1D-05, -8.3D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.462175 2 C py 70 -0.462177 3 C py
42 -0.380025 2 C pz 71 0.380021 3 C pz
37 0.284265 2 C py 66 -0.284269 3 C py
38 -0.233745 2 C pz 67 0.233740 3 C pz
45 0.222748 2 C py 74 -0.222734 3 C py
Vector 27 Occ=0.000000D+00 E= 2.157045D-02
MO Center= -4.8D-07, 1.8D-07, -2.8D-06, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.558745 1 F s 101 -0.558744 4 F s
130 0.558784 5 F s 159 -0.558782 6 F s
44 0.525893 2 C px 73 0.525893 3 C px
40 0.385542 2 C px 69 0.385542 3 C px
46 0.234638 2 C pz 75 0.234658 3 C pz
Vector 28 Occ=0.000000D+00 E= 2.553021D-02
MO Center= -5.2D-06, -2.6D-07, 1.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.504652 2 C s 72 -6.504660 3 C s
46 -1.776810 2 C pz 75 -1.776798 3 C pz
45 -1.461000 2 C py 74 -1.461006 3 C py
44 1.328124 2 C px 73 1.328122 3 C px
39 -0.943919 2 C s 68 0.943918 3 C s
Vector 29 Occ=0.000000D+00 E= 5.014994D-02
MO Center= 2.1D-08, 2.0D-06, 4.2D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.523489 2 C py 74 0.523487 3 C py
46 -0.430468 2 C pz 75 -0.430467 3 C pz
41 -0.117187 2 C py 70 -0.117189 3 C py
42 0.096361 2 C pz 71 0.096360 3 C pz
16 -0.060330 1 F py 103 -0.060329 4 F py
Vector 30 Occ=0.000000D+00 E= 8.215626D-02
MO Center= 8.5D-06, -7.4D-06, -1.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.462208 2 C pz 75 -1.462236 3 C pz
45 1.202319 2 C py 74 -1.202341 3 C py
44 -1.092764 2 C px 73 1.092786 3 C px
39 0.817929 2 C s 68 0.817930 3 C s
35 -0.207164 2 C s 64 -0.207168 3 C s
Vector 31 Occ=0.000000D+00 E= 8.381234D-02
MO Center= -5.4D-06, 7.6D-06, 6.2D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.940135 2 C px 73 -2.940125 3 C px
46 1.311064 2 C pz 75 -1.311065 3 C pz
45 1.078028 2 C py 74 -1.078028 3 C py
14 1.067943 1 F s 101 1.067935 4 F s
130 -1.067932 5 F s 159 -1.067940 6 F s
Vector 32 Occ=0.000000D+00 E= 9.010398D-02
MO Center= 7.2D-06, -4.6D-06, -8.5D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.676732 2 C px 73 0.676767 3 C px
14 0.654185 1 F s 101 -0.654198 4 F s
130 0.654201 5 F s 159 -0.654191 6 F s
46 0.301924 2 C pz 75 0.301743 3 C pz
10 -0.297919 1 F s 97 0.297919 4 F s
Vector 33 Occ=0.000000D+00 E= 9.183367D-02
MO Center= 1.5D-06, 4.0D-07, -2.4D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.971753 2 C py 74 -1.971691 3 C py
46 -1.621224 2 C pz 75 1.621302 3 C pz
41 -0.131225 2 C py 70 0.131218 3 C py
16 -0.122390 1 F py 103 0.122385 4 F py
132 0.122388 5 F py 161 -0.122385 6 F py
Vector 34 Occ=0.000000D+00 E= 1.085156D-01
MO Center= -1.8D-06, 1.8D-06, 3.1D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.132042 2 C s 72 -35.132030 3 C s
46 -6.459426 2 C pz 75 -6.459406 3 C pz
45 -5.311345 2 C py 74 -5.311344 3 C py
44 4.828172 2 C px 73 4.828166 3 C px
39 1.028129 2 C s 68 -1.028155 3 C s
Vector 35 Occ=0.000000D+00 E= 1.773573D-01
MO Center= 4.6D-05, -5.1D-05, -6.1D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.032320 2 C s 68 3.032605 3 C s
72 -0.966118 3 C s 43 -0.959881 2 C s
10 -0.611196 1 F s 97 -0.611281 4 F s
126 -0.611273 5 F s 155 -0.611187 6 F s
15 -0.604509 1 F px 102 0.604488 4 F px
Vector 36 Occ=0.000000D+00 E= 1.834269D-01
MO Center= -2.9D-05, 3.3D-05, 4.0D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.869650 2 C s 72 -39.869533 3 C s
46 -6.558866 2 C pz 75 -6.558858 3 C pz
45 -5.393119 2 C py 74 -5.393106 3 C py
44 4.902493 2 C px 73 4.902484 3 C px
39 -2.282167 2 C s 68 2.281686 3 C s
Vector 37 Occ=0.000000D+00 E= 1.909891D-01
MO Center= -1.8D-05, 1.8D-05, 2.2D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.589554 1 F px 102 -0.589552 4 F px
131 0.537773 5 F px 160 -0.537773 6 F px
39 -0.479364 2 C s 68 -0.479576 3 C s
14 0.470610 1 F s 101 0.470523 4 F s
130 0.470512 5 F s 159 0.470593 6 F s
Vector 38 Occ=0.000000D+00 E= 2.005766D-01
MO Center= -6.9D-07, -1.8D-07, -6.7D-07, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.544996 1 F py 103 -0.544992 4 F py
132 0.544991 5 F py 161 -0.544999 6 F py
17 -0.448128 1 F pz 104 0.448131 4 F pz
133 -0.448128 5 F pz 162 0.448118 6 F pz
12 -0.180848 1 F py 99 0.180847 4 F py
Vector 39 Occ=0.000000D+00 E= 2.222554D-01
MO Center= -2.5D-06, 3.1D-07, 4.0D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.073568 2 C s 68 -5.073558 3 C s
14 -2.420562 1 F s 101 2.420555 4 F s
130 2.420575 5 F s 159 -2.420583 6 F s
42 1.759159 2 C pz 71 1.759152 3 C pz
15 -1.712714 1 F px 102 -1.712711 4 F px
Vector 40 Occ=0.000000D+00 E= 2.353579D-01
MO Center= 4.0D-06, 7.6D-07, 4.2D-06, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.335173 1 F s 101 -1.335183 4 F s
130 1.335144 5 F s 159 -1.335171 6 F s
15 1.086436 1 F px 102 1.086439 4 F px
40 1.077109 2 C px 69 1.077107 3 C px
133 0.942392 5 F pz 162 0.942400 6 F pz
Vector 41 Occ=0.000000D+00 E= 2.740540D-01
MO Center= -2.0D-06, 5.3D-06, -9.6D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.202397 2 C s 68 5.202383 3 C s
14 -3.144193 1 F s 101 -3.144190 4 F s
130 -3.144190 5 F s 159 -3.144182 6 F s
43 1.506819 2 C s 72 1.506888 3 C s
15 -0.958425 1 F px 102 0.958419 4 F px
Vector 42 Occ=0.000000D+00 E= 2.794282D-01
MO Center= 3.1D-07, 3.4D-06, -2.5D-06, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.714088 1 F py 103 0.714093 4 F py
132 -0.714147 5 F py 161 -0.714095 6 F py
17 -0.587180 1 F pz 104 -0.587175 4 F pz
133 0.587167 5 F pz 162 0.587232 6 F pz
12 -0.189618 1 F py 99 -0.189617 4 F py
Vector 43 Occ=0.000000D+00 E= 2.878981D-01
MO Center= -7.6D-07, -7.5D-06, 9.8D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.806350 1 F py 103 0.806354 4 F py
132 0.806314 5 F py 161 0.806338 6 F py
17 -0.663041 1 F pz 104 -0.663035 4 F pz
133 -0.663028 5 F pz 162 -0.663004 6 F pz
45 -0.631608 2 C py 74 -0.631591 3 C py
Vector 44 Occ=0.000000D+00 E= 2.986856D-01
MO Center= -9.4D-08, 2.2D-06, -1.5D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.647310 2 C s 72 -12.647309 3 C s
46 -3.212385 2 C pz 75 -3.212386 3 C pz
45 -2.641432 2 C py 74 -2.641429 3 C py
44 2.401100 2 C px 73 2.401098 3 C px
39 2.072400 2 C s 68 -2.072417 3 C s
Vector 45 Occ=0.000000D+00 E= 3.026993D-01
MO Center= 1.9D-06, 1.6D-07, -5.2D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.402424 5 F px 160 1.402426 6 F px
15 1.237660 1 F px 102 1.237658 4 F px
44 -1.041650 2 C px 73 -1.041650 3 C px
17 0.698859 1 F pz 104 0.698851 4 F pz
16 0.574648 1 F py 103 0.574658 4 F py
Vector 46 Occ=0.000000D+00 E= 3.179329D-01
MO Center= -3.3D-06, 3.5D-06, 6.0D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.803328 2 C px 73 -3.803332 3 C px
15 -1.917940 1 F px 102 1.917949 4 F px
46 1.696103 2 C pz 75 -1.696080 3 C pz
40 -1.685592 2 C px 69 1.685603 3 C px
133 1.430309 5 F pz 162 -1.430306 6 F pz
Vector 47 Occ=0.000000D+00 E= 3.329859D-01
MO Center= -2.9D-06, 9.2D-07, -3.1D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.742671 2 C pz 75 -1.742655 3 C pz
45 1.432942 2 C py 74 -1.432926 3 C py
44 -1.302574 2 C px 73 1.302557 3 C px
133 0.933805 5 F pz 162 -0.933812 6 F pz
39 -0.849557 2 C s 68 -0.849537 3 C s
Vector 48 Occ=0.000000D+00 E= 3.374745D-01
MO Center= 9.1D-07, -4.1D-06, -2.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.360800 2 C py 74 -2.360785 3 C py
46 -1.941175 2 C pz 75 1.941194 3 C pz
16 -1.033424 1 F py 103 1.033430 4 F py
132 1.033452 5 F py 161 -1.033433 6 F py
17 0.849759 1 F pz 104 -0.849753 4 F pz
Vector 49 Occ=0.000000D+00 E= 3.388183D-01
MO Center= 1.1D-05, -1.1D-05, -1.5D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.460176 1 F s 101 -3.460166 4 F s
130 3.460140 5 F s 159 -3.460150 6 F s
10 -1.038753 1 F s 15 1.037971 1 F px
97 1.038761 4 F s 102 1.037949 4 F px
126 -1.038745 5 F s 155 1.038735 6 F s
Vector 50 Occ=0.000000D+00 E= 3.544746D-01
MO Center= -5.2D-06, 7.4D-06, 9.3D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.550561 5 F px 160 -1.550576 6 F px
17 -1.082121 1 F pz 104 1.082118 4 F pz
16 -0.889797 1 F py 103 0.889792 4 F py
15 -0.674609 1 F px 102 0.674589 4 F px
44 0.627658 2 C px 73 -0.627650 3 C px
Vector 51 Occ=0.000000D+00 E= 3.987878D-01
MO Center= 2.4D-06, -1.9D-06, 3.1D-06, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.679649 1 F s 101 5.679642 4 F s
130 -5.679626 5 F s 159 -5.679649 6 F s
40 3.153812 2 C px 69 -3.153814 3 C px
15 2.438521 1 F px 102 -2.438518 4 F px
133 -1.762231 5 F pz 162 1.762234 6 F pz
Vector 52 Occ=0.000000D+00 E= 4.223481D-01
MO Center= 1.6D-05, -1.1D-05, -2.5D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.729583 2 C s 68 10.730265 3 C s
35 -3.494720 2 C s 64 -3.494791 3 C s
14 -1.963908 1 F s 101 -1.964026 4 F s
130 -1.964089 5 F s 159 -1.963974 6 F s
53 -1.863432 2 C dxx 82 -1.863477 3 C dxx
Vector 53 Occ=0.000000D+00 E= 4.323456D-01
MO Center= -8.7D-06, 1.6D-05, 1.8D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.663770 2 C s 72 -30.663788 3 C s
39 11.931146 2 C s 68 -11.930544 3 C s
46 -5.338941 2 C pz 75 -5.338976 3 C pz
45 -4.390011 2 C py 74 -4.390038 3 C py
44 3.990687 2 C px 73 3.990643 3 C px
Vector 54 Occ=0.000000D+00 E= 4.457162D-01
MO Center= -8.5D-06, -2.1D-07, -2.6D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.699135 2 C px 73 -1.699287 3 C px
14 1.384892 1 F s 101 1.384767 4 F s
130 -1.384781 5 F s 159 -1.384691 6 F s
40 1.065103 2 C px 69 -1.065140 3 C px
46 0.757851 2 C pz 75 -0.757645 3 C pz
Vector 55 Occ=0.000000D+00 E= 4.661188D-01
MO Center= -2.7D-06, 4.4D-06, 4.2D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.641961 2 C s 72 -31.641958 3 C s
46 -5.261508 2 C pz 75 -5.261514 3 C pz
39 -4.737591 2 C s 68 4.737462 3 C s
45 -4.326344 2 C py 74 -4.326346 3 C py
44 3.932780 2 C px 73 3.932765 3 C px
Vector 56 Occ=0.000000D+00 E= 4.936942D-01
MO Center= 1.1D-06, -3.2D-06, 2.5D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.937429 2 C py 70 0.937423 3 C py
42 -0.770828 2 C pz 71 -0.770834 3 C pz
37 -0.464146 2 C py 66 -0.464147 3 C py
38 0.381650 2 C pz 67 0.381650 3 C pz
16 -0.229748 1 F py 103 -0.229741 4 F py
Vector 57 Occ=0.000000D+00 E= 6.040389D-01
MO Center= 3.8D-06, 2.7D-05, -3.2D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 29.892087 2 C s 68 -29.892112 3 C s
35 -7.268590 2 C s 64 7.268596 3 C s
14 -6.194796 1 F s 101 6.194797 4 F s
130 6.194741 5 F s 159 -6.194733 6 F s
53 -3.739134 2 C dxx 82 3.739136 3 C dxx
Vector 58 Occ=0.000000D+00 E= 6.205858D-01
MO Center= 1.7D-06, -3.2D-05, 2.3D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.175768 2 C py 70 -2.175742 3 C py
42 -1.789111 2 C pz 71 1.789140 3 C pz
16 -0.552977 1 F py 103 0.552949 4 F py
132 0.552940 5 F py 161 -0.553030 6 F py
37 -0.483794 2 C py 66 0.483789 3 C py
Vector 59 Occ=0.000000D+00 E= 6.295731D-01
MO Center= -2.2D-06, 8.1D-06, -9.4D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.591853 2 C s 68 7.591571 3 C s
42 2.340265 2 C pz 71 -2.340285 3 C pz
14 -2.014017 1 F s 101 -2.013949 4 F s
130 -2.013903 5 F s 159 -2.013936 6 F s
41 1.924406 2 C py 70 -1.924422 3 C py
Vector 60 Occ=0.000000D+00 E= 6.349458D-01
MO Center= 3.0D-07, 6.5D-06, -6.0D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.835420 2 C dxy 83 0.835413 3 C dxy
55 -0.686937 2 C dxz 84 -0.686943 3 C dxz
56 0.306216 2 C dyy 58 -0.306465 2 C dzz
85 0.306461 3 C dyy 87 -0.306221 3 C dzz
16 0.149379 1 F py 103 -0.149342 4 F py
Vector 61 Occ=0.000000D+00 E= 6.910425D-01
MO Center= 9.0D-07, -3.2D-06, 5.2D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.481494 1 F s 101 -4.481487 4 F s
130 4.481763 5 F s 159 -4.481805 6 F s
40 3.970569 2 C px 69 3.970561 3 C px
15 1.833122 1 F px 102 1.833119 4 F px
42 1.770984 2 C pz 71 1.770983 3 C pz
Vector 62 Occ=0.000000D+00 E= 7.034978D-01
MO Center= -7.9D-07, -8.9D-07, 3.6D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.505422 2 C dyy 58 0.505459 2 C dzz
85 0.505424 3 C dyy 87 -0.505457 3 C dzz
54 0.459633 2 C dxy 83 -0.459629 3 C dxy
55 -0.377628 2 C dxz 84 0.377636 3 C dxz
57 -0.199267 2 C dyz 86 0.199265 3 C dyz
Vector 63 Occ=0.000000D+00 E= 7.114734D-01
MO Center= -6.8D-07, 3.6D-06, -1.3D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.570312 2 C s 68 -15.570321 3 C s
42 -8.972349 2 C pz 71 -8.972320 3 C pz
41 -7.377681 2 C py 70 -7.377683 3 C py
40 6.706618 2 C px 69 6.706614 3 C px
14 3.006920 1 F s 101 -3.006925 4 F s
Vector 64 Occ=0.000000D+00 E= 8.866610D-01
MO Center= -1.5D-06, 5.7D-07, -2.0D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.155709 2 C s 68 10.155727 3 C s
14 -3.197427 1 F s 101 -3.197411 4 F s
130 -3.199026 5 F s 159 -3.199029 6 F s
35 -2.307623 2 C s 64 -2.307631 3 C s
42 1.460989 2 C pz 71 -1.460970 3 C pz
Vector 65 Occ=0.000000D+00 E= 8.944837D-01
MO Center= 2.7D-06, 1.4D-05, -1.4D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.214556 2 C px 69 -11.214579 3 C px
14 7.951020 1 F s 101 7.951012 4 F s
130 -7.950445 5 F s 159 -7.950453 6 F s
42 5.000954 2 C pz 71 -5.000968 3 C pz
41 4.112165 2 C py 70 -4.112129 3 C py
Vector 66 Occ=0.000000D+00 E= 9.779799D-01
MO Center= 1.7D-06, -1.2D-05, 1.0D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.200045 2 C dxy 83 -1.200060 3 C dxy
55 -0.986799 2 C dxz 84 0.986764 3 C dxz
56 0.440017 2 C dyy 58 -0.440076 2 C dzz
85 -0.440075 3 C dyy 87 0.440039 3 C dzz
57 0.173330 2 C dyz 86 -0.173302 3 C dyz
Vector 67 Occ=0.000000D+00 E= 1.043499D+00
MO Center= -4.8D-07, -3.9D-07, -3.7D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.292236 2 C py 70 -1.292204 3 C py
56 -1.246397 2 C dyy 58 1.246311 2 C dzz
85 -1.246400 3 C dyy 87 1.246299 3 C dzz
54 1.132921 2 C dxy 83 1.132919 3 C dxy
42 -1.062629 2 C pz 71 1.062667 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.051443D+00
MO Center= 4.6D-07, 1.9D-06, -9.6D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.987526 2 C s 68 4.987529 3 C s
35 -2.894374 2 C s 64 -2.894357 3 C s
53 -2.164985 2 C dxx 82 -2.164972 3 C dxx
56 -1.611403 2 C dyy 85 -1.611386 3 C dyy
55 -1.573828 2 C dxz 84 -1.573848 3 C dxz
Vector 69 Occ=0.000000D+00 E= 1.097218D+00
MO Center= -1.0D-07, 2.0D-06, -5.9D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.673871 2 C px 69 3.673826 3 C px
14 2.913132 1 F s 101 -2.913090 4 F s
130 2.913092 5 F s 159 -2.913139 6 F s
10 2.618324 1 F s 97 -2.618310 4 F s
126 2.618275 5 F s 155 -2.618279 6 F s
Vector 70 Occ=0.000000D+00 E= 1.234339D+00
MO Center= -1.6D-05, 1.9D-05, 2.3D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.485663 2 C s 68 4.485624 3 C s
14 -1.630985 1 F s 101 -1.630935 4 F s
130 -1.630964 5 F s 159 -1.631019 6 F s
11 -0.956007 1 F px 98 0.955944 4 F px
42 0.826628 2 C pz 71 -0.826521 3 C pz
Vector 71 Occ=0.000000D+00 E= 1.239982D+00
MO Center= 2.1D-05, -1.9D-05, -2.0D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.661013 2 C s 72 -10.661001 3 C s
39 -4.504727 2 C s 68 4.504840 3 C s
46 -2.299983 2 C pz 75 -2.299984 3 C pz
42 -2.266863 2 C pz 71 -2.266861 3 C pz
10 2.134821 1 F s 97 -2.134820 4 F s
Vector 72 Occ=0.000000D+00 E= 1.266845D+00
MO Center= -4.3D-07, -1.1D-06, 2.7D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.698221 1 F py 99 -0.698207 4 F py
128 0.698263 5 F py 157 -0.698241 6 F py
13 -0.574137 1 F pz 100 0.574153 4 F pz
129 -0.574088 5 F pz 158 0.574116 6 F pz
16 -0.337958 1 F py 103 0.337940 4 F py
Vector 73 Occ=0.000000D+00 E= 1.279448D+00
MO Center= 3.6D-06, 6.0D-07, -3.0D-06, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.933709 1 F s 97 -2.933801 4 F s
126 2.933699 5 F s 155 -2.933629 6 F s
14 -2.363360 1 F s 101 2.363308 4 F s
130 -2.363207 5 F s 159 2.363257 6 F s
6 -0.975453 1 F s 93 0.975459 4 F s
Vector 74 Occ=0.000000D+00 E= 1.289945D+00
MO Center= -6.0D-05, -2.5D-05, -2.9D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.243028 2 C dxx 82 -2.243077 3 C dxx
57 2.200700 2 C dyz 86 2.200850 3 C dyz
10 2.108717 1 F s 97 2.108917 4 F s
126 -2.108763 5 F s 155 -2.109212 6 F s
40 2.056706 2 C px 69 -2.057045 3 C px
Vector 75 Occ=0.000000D+00 E= 1.292404D+00
MO Center= 5.9D-05, 3.3D-05, 3.7D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.055131 2 C s 72 -19.055119 3 C s
39 12.374262 2 C s 68 -12.374338 3 C s
42 -4.127018 2 C pz 71 -4.127095 3 C pz
41 -3.393497 2 C py 70 -3.393554 3 C py
46 -3.112933 2 C pz 75 -3.112992 3 C pz
Vector 76 Occ=0.000000D+00 E= 1.304995D+00
MO Center= 5.6D-06, -8.4D-06, -1.2D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.730297 2 C s 68 8.730318 3 C s
10 -2.878566 1 F s 97 -2.878579 4 F s
126 -2.878522 5 F s 155 -2.878484 6 F s
56 -1.834741 2 C dyy 85 -1.834780 3 C dyy
58 -1.812656 2 C dzz 87 -1.812700 3 C dzz
Vector 77 Occ=0.000000D+00 E= 1.316903D+00
MO Center= 7.1D-07, -2.5D-06, 7.4D-07, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.811138 1 F py 99 0.811144 4 F py
128 -0.811127 5 F py 157 -0.811137 6 F py
13 -0.666979 1 F pz 100 -0.666974 4 F pz
129 0.666974 5 F pz 158 0.666962 6 F pz
54 0.586656 2 C dxy 83 -0.586671 3 C dxy
Vector 78 Occ=0.000000D+00 E= 1.329067D+00
MO Center= -3.0D-06, 1.6D-06, 4.6D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.765141 1 F py 99 0.765137 4 F py
128 0.765148 5 F py 157 0.765148 6 F py
13 -0.629153 1 F pz 100 -0.629150 4 F pz
129 -0.629158 5 F pz 158 -0.629164 6 F pz
16 -0.505156 1 F py 103 -0.505154 4 F py
Vector 79 Occ=0.000000D+00 E= 1.348182D+00
MO Center= -1.0D-05, 1.8D-06, -2.3D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.988622 2 C s 68 -22.988505 3 C s
43 -8.163581 2 C s 72 8.163577 3 C s
35 -6.497738 2 C s 64 6.497718 3 C s
56 -4.500383 2 C dyy 85 4.500352 3 C dyy
58 -4.429118 2 C dzz 87 4.429078 3 C dzz
Vector 80 Occ=0.000000D+00 E= 1.354713D+00
MO Center= 4.3D-06, 4.2D-06, 2.1D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.955827 1 F s 97 3.955806 4 F s
126 -3.955867 5 F s 155 -3.955861 6 F s
44 -1.798965 2 C px 73 1.798948 3 C px
40 1.696905 2 C px 69 -1.696868 3 C px
14 -1.419621 1 F s 101 -1.419573 4 F s
Vector 81 Occ=0.000000D+00 E= 1.370247D+00
MO Center= 2.6D-06, -1.3D-06, -4.9D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.047290 2 C py 74 -1.047282 3 C py
46 -0.861142 2 C pz 75 0.861153 3 C pz
12 0.775348 1 F py 99 -0.775353 4 F py
128 -0.775360 5 F py 157 0.775357 6 F py
13 -0.637553 1 F pz 100 0.637552 4 F pz
Vector 82 Occ=0.000000D+00 E= 1.388138D+00
MO Center= 1.2D-06, -5.4D-06, -8.0D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.991166 2 C px 69 -3.991143 3 C px
10 2.601230 1 F s 97 2.601155 4 F s
126 -2.601021 5 F s 155 -2.600941 6 F s
14 2.027419 1 F s 101 2.027446 4 F s
130 -2.027566 5 F s 159 -2.027603 6 F s
Vector 83 Occ=0.000000D+00 E= 1.390293D+00
MO Center= -1.6D-05, 1.3D-05, 1.5D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.712134 2 C s 68 2.712605 3 C s
58 -1.147051 2 C dzz 87 -1.147060 3 C dzz
56 -1.052755 2 C dyy 85 -1.052785 3 C dyy
127 1.050537 5 F px 156 -1.050567 6 F px
13 0.882254 1 F pz 100 -0.882242 4 F pz
Vector 84 Occ=0.000000D+00 E= 1.399704D+00
MO Center= 1.4D-05, -2.2D-05, -2.1D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.794820 2 C s 68 -11.794722 3 C s
10 -3.775222 1 F s 97 3.775277 4 F s
126 3.775178 5 F s 155 -3.775176 6 F s
57 2.570811 2 C dyz 86 -2.570813 3 C dyz
43 -1.513166 2 C s 72 1.513169 3 C s
Vector 85 Occ=0.000000D+00 E= 1.407256D+00
MO Center= -6.0D-06, 1.0D-05, 1.2D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.063378 2 C px 69 1.063315 3 C px
10 1.054717 1 F s 97 -1.054669 4 F s
126 1.055209 5 F s 155 -1.055226 6 F s
131 0.909901 5 F px 160 0.909920 6 F px
127 -0.885208 5 F px 156 -0.885223 6 F px
Vector 86 Occ=0.000000D+00 E= 1.467311D+00
MO Center= 7.2D-06, -2.9D-06, -3.2D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.643857 1 F s 97 -1.643895 4 F s
126 1.643840 5 F s 155 -1.643834 6 F s
11 0.968021 1 F px 98 0.968041 4 F px
129 0.803623 5 F pz 158 0.803618 6 F pz
128 0.660796 5 F py 157 0.660793 6 F py
Vector 87 Occ=0.000000D+00 E= 1.491887D+00
MO Center= -1.1D-06, 2.0D-06, -4.9D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.385813 2 C s 72 -10.385811 3 C s
42 7.063275 2 C pz 71 7.063292 3 C pz
41 5.807880 2 C py 70 5.807903 3 C py
40 -5.279536 2 C px 69 -5.279551 3 C px
39 -4.651592 2 C s 68 4.651640 3 C s
Vector 88 Occ=0.000000D+00 E= 1.508647D+00
MO Center= -2.3D-06, 1.4D-07, -1.0D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.745326 1 F s 97 3.745317 4 F s
126 3.745268 5 F s 155 3.745273 6 F s
53 -1.724264 2 C dxx 82 -1.724298 3 C dxx
11 1.606377 1 F px 98 -1.606360 4 F px
39 1.423973 2 C s 68 1.423818 3 C s
Vector 89 Occ=0.000000D+00 E= 1.733192D+00
MO Center= 2.2D-05, 1.1D-05, 7.5D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.696796 2 C s 68 -10.696800 3 C s
43 5.411743 2 C s 72 -5.411744 3 C s
53 -5.342287 2 C dxx 82 5.342199 3 C dxx
35 -5.217111 2 C s 64 5.217102 3 C s
10 4.076667 1 F s 97 -4.076840 4 F s
Vector 90 Occ=0.000000D+00 E= 1.742460D+00
MO Center= -2.1D-05, -6.4D-06, -1.2D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.629007 2 C px 69 -4.629049 3 C px
10 2.087573 1 F s 97 2.087235 4 F s
126 -2.087600 5 F s 155 -2.087282 6 F s
42 2.064360 2 C pz 71 -2.064300 3 C pz
14 1.884047 1 F s 101 1.884269 4 F s
Vector 91 Occ=0.000000D+00 E= 1.930238D+00
MO Center= 3.6D-05, -4.0D-05, -4.9D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.661793 5 F dxy 170 0.661759 6 F dxy
142 -0.544182 5 F dxz 171 -0.544149 6 F dxz
25 0.369928 1 F dxy 112 0.369943 4 F dxy
27 0.349676 1 F dyy 29 -0.349682 1 F dzz
114 0.349698 4 F dyy 116 -0.349702 4 F dzz
Vector 92 Occ=0.000000D+00 E= 1.934586D+00
MO Center= -3.7D-05, 4.0D-05, 5.0D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.660008 5 F dxy 170 -0.660047 6 F dxy
142 -0.542707 5 F dxz 171 0.542734 6 F dxz
27 -0.391734 1 F dyy 29 0.391730 1 F dzz
114 0.391712 4 F dyy 116 -0.391714 4 F dzz
25 -0.251774 1 F dxy 112 0.251760 4 F dxy
Vector 93 Occ=0.000000D+00 E= 1.944759D+00
MO Center= 2.9D-06, -2.0D-06, -2.0D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.377856 1 F dyy 29 -0.377860 1 F dzz
114 -0.377858 4 F dyy 116 0.377860 4 F dzz
141 0.374031 5 F dxy 170 -0.374032 6 F dxy
143 -0.344232 5 F dyy 145 0.344233 5 F dzz
172 0.344228 6 F dyy 174 -0.344235 6 F dzz
Vector 94 Occ=0.000000D+00 E= 1.993699D+00
MO Center= 1.4D-06, -8.5D-07, -7.7D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.746964 1 F dyz 115 -0.746973 4 F dyz
144 0.481434 5 F dyz 173 -0.481431 6 F dyz
140 0.377622 5 F dxx 169 -0.377618 6 F dxx
36 0.323483 2 C px 65 0.323478 3 C px
143 -0.222154 5 F dyy 172 0.222148 6 F dyy
Vector 95 Occ=0.000000D+00 E= 2.000842D+00
MO Center= -1.5D-06, 1.1D-06, 1.2D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.621798 2 C py 70 -0.621822 3 C py
42 -0.511311 2 C pz 71 0.511283 3 C pz
25 -0.412130 1 F dxy 112 -0.412133 4 F dxy
143 0.379741 5 F dyy 145 -0.379745 5 F dzz
172 0.379745 6 F dyy 174 -0.379740 6 F dzz
Vector 96 Occ=0.000000D+00 E= 2.137433D+00
MO Center= 2.2D-06, 1.6D-06, 2.4D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.769344 2 C px 69 -4.769358 3 C px
14 2.270068 1 F s 101 2.270071 4 F s
130 -2.270097 5 F s 159 -2.270116 6 F s
10 2.126131 1 F s 42 2.126908 2 C pz
71 -2.126899 3 C pz 97 2.126130 4 F s
Vector 97 Occ=0.000000D+00 E= 2.200779D+00
MO Center= 4.4D-04, -4.9D-04, -5.9D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.570020 2 C s 68 -4.571441 3 C s
53 -2.967484 2 C dxx 82 2.968111 3 C dxx
35 -2.905828 2 C s 64 2.906012 3 C s
10 2.093994 1 F s 97 -2.094719 4 F s
126 -2.094577 5 F s 155 2.093885 6 F s
Vector 98 Occ=0.000000D+00 E= 2.202296D+00
MO Center= -4.3D-04, 5.3D-04, 5.6D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.755062 2 C s 68 1.751391 3 C s
10 0.900594 1 F s 97 0.898928 4 F s
126 0.898936 5 F s 155 0.900653 6 F s
28 0.781479 1 F dyz 53 -0.777502 2 C dxx
115 0.780903 4 F dyz 82 -0.775105 3 C dxx
Vector 99 Occ=0.000000D+00 E= 2.204163D+00
MO Center= -1.3D-07, -4.1D-05, 2.6D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.541488 1 F dxy 112 -0.541567 4 F dxy
141 0.479742 5 F dxy 170 -0.479992 6 F dxy
26 -0.445347 1 F dxz 113 0.445244 4 F dxz
142 -0.395153 5 F dxz 171 0.394840 6 F dxz
33 -0.378629 2 C py 62 -0.378626 3 C py
Vector 100 Occ=0.000000D+00 E= 2.214896D+00
MO Center= -1.5D-05, 7.1D-05, -6.1D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.724265 1 F s 97 -0.724196 4 F s
126 0.724677 5 F s 155 -0.724663 6 F s
40 0.682577 2 C px 69 0.682521 3 C px
26 -0.662075 1 F dxz 113 0.661581 4 F dxz
25 -0.543909 1 F dxy 112 0.544488 4 F dxy
Vector 101 Occ=0.000000D+00 E= 2.216369D+00
MO Center= 1.9D-06, -7.1D-05, 6.1D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.606930 1 F dxy 112 0.606400 4 F dxy
54 0.566032 2 C dxy 83 0.566086 3 C dxy
26 -0.498516 1 F dxz 113 -0.499169 4 F dxz
55 -0.465470 2 C dxz 84 -0.465405 3 C dxz
143 0.458142 5 F dyy 145 -0.458215 5 F dzz
Vector 102 Occ=0.000000D+00 E= 2.483018D+00
MO Center= -6.1D-07, 6.4D-07, -1.9D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.883794 2 C dyy 58 -0.883797 2 C dzz
85 0.883793 3 C dyy 87 -0.883799 3 C dzz
54 -0.803399 2 C dxy 83 -0.803376 3 C dxy
141 0.711015 5 F dxy 170 0.711018 6 F dxy
55 0.660592 2 C dxz 84 0.660611 3 C dxz
Vector 103 Occ=0.000000D+00 E= 2.538145D+00
MO Center= 4.2D-06, -7.6D-06, -1.0D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.806583 2 C px 69 1.806657 3 C px
10 1.592188 1 F s 97 -1.592204 4 F s
126 1.592167 5 F s 155 -1.592146 6 F s
14 1.495849 1 F s 101 -1.495890 4 F s
130 1.495877 5 F s 159 -1.495830 6 F s
Vector 104 Occ=0.000000D+00 E= 2.673147D+00
MO Center= 2.6D-06, 5.3D-05, -4.4D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.422541 2 C dxy 83 -1.422870 3 C dxy
55 -1.170046 2 C dxz 84 1.169652 3 C dxz
25 0.776221 1 F dxy 112 -0.776527 4 F dxy
26 -0.638577 1 F dxz 113 0.638211 4 F dxz
56 0.521612 2 C dyy 58 -0.521806 2 C dzz
Vector 105 Occ=0.000000D+00 E= 2.674317D+00
MO Center= -7.6D-06, -4.5D-05, 5.3D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.791065 2 C px 69 -3.791032 3 C px
14 2.258550 1 F s 101 2.258514 4 F s
130 -2.258526 5 F s 159 -2.258558 6 F s
42 1.690621 2 C pz 71 -1.690601 3 C pz
10 1.520039 1 F s 97 1.519994 4 F s
Vector 106 Occ=0.000000D+00 E= 2.753868D+00
MO Center= -1.3D-06, 2.2D-06, 2.1D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.840844 2 C py 66 0.840845 3 C py
38 -0.691391 2 C pz 67 -0.691395 3 C pz
33 -0.579925 2 C py 62 -0.579927 3 C py
34 0.476854 2 C pz 63 0.476854 3 C pz
25 -0.402673 1 F dxy 112 0.402669 4 F dxy
Vector 107 Occ=0.000000D+00 E= 2.771366D+00
MO Center= 2.3D-06, 7.1D-07, -1.1D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.752385 2 C s 68 2.752364 3 C s
10 -2.133069 1 F s 97 -2.133105 4 F s
126 -2.133137 5 F s 155 -2.133112 6 F s
11 -1.135408 1 F px 98 1.135427 4 F px
42 1.126455 2 C pz 71 -1.126440 3 C pz
Vector 108 Occ=0.000000D+00 E= 2.906378D+00
MO Center= 8.0D-07, -9.8D-07, -1.8D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.084836 2 C py 66 -1.084835 3 C py
38 -0.892022 2 C pz 67 0.892024 3 C pz
33 -0.707902 2 C py 62 0.707904 3 C py
41 -0.637231 2 C py 70 0.637246 3 C py
34 0.582091 2 C pz 63 -0.582090 3 C pz
Vector 109 Occ=0.000000D+00 E= 3.032018D+00
MO Center= 5.3D-05, -5.7D-05, -7.0D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.942873 2 C s 68 1.942688 3 C s
55 0.708049 2 C dxz 84 0.708165 3 C dxz
58 -0.685191 2 C dzz 87 -0.685505 3 C dzz
26 0.668161 1 F dxz 113 0.668245 4 F dxz
56 -0.657280 2 C dyy 85 -0.657516 3 C dyy
Vector 110 Occ=0.000000D+00 E= 3.045447D+00
MO Center= -3.1D-05, 3.6D-05, 4.4D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.153163 1 F s 97 -4.153157 4 F s
126 -4.153208 5 F s 155 4.153235 6 F s
35 -4.005857 2 C s 64 4.005763 3 C s
53 -3.172115 2 C dxx 82 3.172048 3 C dxx
57 -3.023649 2 C dyz 86 3.023682 3 C dyz
Vector 111 Occ=0.000000D+00 E= 3.061745D+00
MO Center= -6.5D-07, 2.5D-06, 5.1D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.548781 2 C dyy 52 -0.548772 2 C dzz
79 -0.548781 3 C dyy 81 0.548777 3 C dzz
48 -0.498867 2 C dxy 77 0.498853 3 C dxy
49 0.410177 2 C dxz 78 -0.410193 3 C dxz
37 0.301980 2 C py 66 0.301977 3 C py
Vector 112 Occ=0.000000D+00 E= 3.083183D+00
MO Center= -1.2D-05, 1.5D-05, 1.6D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.320506 2 C s 68 3.320490 3 C s
55 -2.260522 2 C dxz 84 -2.260500 3 C dxz
57 1.879173 2 C dyz 86 1.879060 3 C dyz
35 -1.860713 2 C s 54 -1.858766 2 C dxy
64 -1.860874 3 C s 83 -1.858736 3 C dxy
Vector 113 Occ=0.000000D+00 E= 3.130177D+00
MO Center= -1.1D-06, 7.2D-06, 8.6D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.597609 2 C s 72 -7.597611 3 C s
10 4.288817 1 F s 97 -4.288798 4 F s
126 -4.288755 5 F s 155 4.288762 6 F s
53 -3.976637 2 C dxx 82 3.976630 3 C dxx
39 3.784307 2 C s 68 -3.784380 3 C s
Vector 114 Occ=0.000000D+00 E= 3.197268D+00
MO Center= -7.8D-07, 6.7D-07, -1.1D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.417821 2 C dxx 82 4.417843 3 C dxx
57 -4.334507 2 C dyz 86 -4.334476 3 C dyz
55 -3.940208 2 C dxz 84 -3.940178 3 C dxz
54 -3.239895 2 C dxy 83 -3.239895 3 C dxy
10 -3.115256 1 F s 97 -3.115274 4 F s
Vector 115 Occ=0.000000D+00 E= 3.220602D+00
MO Center= 1.1D-06, 2.8D-07, -1.4D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.919314 2 C dxy 77 0.919317 3 C dxy
49 -0.755925 2 C dxz 78 -0.755928 3 C dxz
54 -0.381901 2 C dxy 83 -0.381890 3 C dxy
50 0.337102 2 C dyy 52 -0.337101 2 C dzz
79 0.337100 3 C dyy 81 -0.337104 3 C dzz
Vector 116 Occ=0.000000D+00 E= 3.239461D+00
MO Center= -2.0D-06, 4.8D-06, 4.1D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.615126 2 C s 68 1.615085 3 C s
57 0.807872 2 C dyz 86 0.807866 3 C dyz
38 0.663485 2 C pz 67 -0.663494 3 C pz
51 -0.642532 2 C dyz 80 -0.642533 3 C dyz
10 -0.562791 1 F s 97 -0.562785 4 F s
Vector 117 Occ=0.000000D+00 E= 3.311679D+00
MO Center= -9.6D-07, 4.9D-07, -2.1D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.752439 2 C px 65 1.752440 3 C px
10 1.304903 1 F s 97 -1.304928 4 F s
126 1.305210 5 F s 155 -1.305201 6 F s
53 -1.097255 2 C dxx 82 1.097286 3 C dxx
57 1.076760 2 C dyz 86 -1.076775 3 C dyz
Vector 118 Occ=0.000000D+00 E= 3.346586D+00
MO Center= -4.0D-07, 2.0D-06, 5.2D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968731 2 C dxy 77 -0.968729 3 C dxy
54 -0.889033 2 C dxy 83 0.889036 3 C dxy
49 -0.796549 2 C dxz 78 0.796547 3 C dxz
55 0.730975 2 C dxz 84 -0.730972 3 C dxz
50 0.355225 2 C dyy 52 -0.355218 2 C dzz
Vector 119 Occ=0.000000D+00 E= 3.455662D+00
MO Center= 8.4D-08, -6.9D-07, -1.8D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -1.795265 2 C px 69 1.795271 3 C px
36 1.655533 2 C px 65 -1.655530 3 C px
53 -1.388591 2 C dxx 82 -1.388571 3 C dxx
57 1.362421 2 C dyz 86 1.362433 3 C dyz
14 -1.297827 1 F s 101 -1.297823 4 F s
Vector 120 Occ=0.000000D+00 E= 3.556979D+00
MO Center= 4.4D-07, 1.1D-06, -5.7D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.648254 2 C dyy 58 0.648255 2 C dzz
85 -0.648260 3 C dyy 87 0.648250 3 C dzz
41 0.638587 2 C py 70 -0.638576 3 C py
50 0.626674 2 C dyy 52 -0.626675 2 C dzz
79 0.626675 3 C dyy 81 -0.626673 3 C dzz
Vector 121 Occ=0.000000D+00 E= 3.632429D+00
MO Center= 1.3D-06, 1.2D-07, -2.2D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.467872 2 C pz 71 -4.467871 3 C pz
39 4.305233 2 C s 68 -4.305238 3 C s
43 4.182544 2 C s 72 -4.182546 3 C s
41 -3.673770 2 C py 70 -3.673776 3 C py
40 3.339564 2 C px 69 3.339560 3 C px
Vector 122 Occ=0.000000D+00 E= 3.729558D+00
MO Center= -5.0D-06, 6.0D-06, 5.7D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.342952 2 C s 68 -8.342906 3 C s
35 -2.281000 2 C s 64 2.280963 3 C s
43 1.780359 2 C s 72 -1.780356 3 C s
10 1.688710 1 F s 97 -1.688660 4 F s
126 -1.688721 5 F s 155 1.688758 6 F s
Vector 123 Occ=0.000000D+00 E= 3.755604D+00
MO Center= 2.9D-06, -4.5D-06, -6.6D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.753280 1 F s 97 3.753276 4 F s
126 3.753256 5 F s 155 3.753245 6 F s
39 2.468747 2 C s 68 2.468812 3 C s
35 -2.258626 2 C s 64 -2.258644 3 C s
11 1.568586 1 F px 98 -1.568582 4 F px
Vector 124 Occ=0.000000D+00 E= 3.867416D+00
MO Center= 3.7D-06, -1.7D-06, -2.7D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.369482 1 F s 97 -3.369503 4 F s
126 3.369448 5 F s 155 -3.369446 6 F s
27 -1.081092 1 F dyy 114 1.081098 4 F dyy
29 -1.066326 1 F dzz 116 1.066331 4 F dzz
14 -1.060878 1 F s 101 1.060880 4 F s
Vector 125 Occ=0.000000D+00 E= 4.087994D+00
MO Center= -3.0D-06, 5.6D-06, 6.1D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.862810 1 F s 97 4.862780 4 F s
126 -4.863352 5 F s 155 -4.863398 6 F s
40 3.609490 2 C px 69 -3.609492 3 C px
42 1.609715 2 C pz 71 -1.609706 3 C pz
41 1.323627 2 C py 70 -1.323610 3 C py
Vector 126 Occ=0.000000D+00 E= 4.123654D+00
MO Center= 1.3D-05, -9.8D-06, -1.2D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.328902 1 F s 97 3.328977 4 F s
126 3.328236 5 F s 155 3.328177 6 F s
39 -1.928392 2 C s 68 -1.928445 3 C s
24 -1.127719 1 F dxx 111 -1.127739 4 F dxx
145 -1.018450 5 F dzz 174 -1.018438 6 F dzz
Vector 127 Occ=0.000000D+00 E= 4.174861D+00
MO Center= -7.7D-07, -4.2D-06, -4.6D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.808394 1 F s 97 -1.808435 4 F s
24 -1.205773 1 F dxx 111 1.205775 4 F dxx
126 1.049225 5 F s 155 -1.049148 6 F s
36 -0.995639 2 C px 65 -0.995627 3 C px
14 -0.819630 1 F s 101 0.819618 4 F s
Vector 128 Occ=0.000000D+00 E= 4.174896D+00
MO Center= -1.1D-05, 1.1D-05, 1.3D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.613413 2 C s 72 -8.613407 3 C s
126 -4.167276 5 F s 155 4.167314 6 F s
10 3.898306 1 F s 97 -3.898234 4 F s
130 1.549863 5 F s 159 -1.549871 6 F s
39 -1.534556 2 C s 68 1.534524 3 C s
Vector 129 Occ=0.000000D+00 E= 4.400628D+00
MO Center= -5.2D-07, 1.3D-06, 7.9D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.566825 1 F s 97 1.566835 4 F s
126 -1.566787 5 F s 155 -1.566781 6 F s
36 -1.248108 2 C px 65 1.248105 3 C px
53 -1.153507 2 C dxx 82 -1.153512 3 C dxx
14 -1.133892 1 F s 57 1.131779 2 C dyz
Vector 130 Occ=0.000000D+00 E= 4.667242D+00
MO Center= 6.9D-07, 1.2D-07, -1.4D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.377910 2 C s 68 -3.377909 3 C s
35 -2.059116 2 C s 38 2.052155 2 C pz
64 2.059120 3 C s 67 2.052155 3 C pz
37 1.687415 2 C py 66 1.687417 3 C py
43 -1.560505 2 C s 72 1.560505 3 C s
Vector 131 Occ=0.000000D+00 E= 6.221883D+00
MO Center= 5.1D-06, -3.6D-06, -3.8D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.588518 1 F py 95 -0.588522 4 F py
124 0.588517 5 F py 153 -0.588515 6 F py
4 -0.486171 1 F py 9 -0.483916 1 F pz
91 0.486174 4 F py 96 0.483920 4 F pz
120 -0.486170 5 F py 125 -0.483920 5 F pz
Vector 132 Occ=0.000000D+00 E= 6.245285D+00
MO Center= -1.6D-06, 4.3D-06, 5.7D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.594245 1 F py 95 0.594244 4 F py
124 -0.594380 5 F py 153 -0.594385 6 F py
4 -0.486499 1 F py 9 -0.488635 1 F pz
91 -0.486499 4 F py 96 -0.488631 4 F pz
120 0.486610 5 F py 125 0.488743 5 F pz
Vector 133 Occ=0.000000D+00 E= 6.249005D+00
MO Center= -4.6D-06, 2.6D-06, 3.4D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.596863 1 F py 95 0.596860 4 F py
124 0.596726 5 F py 153 0.596727 6 F py
9 -0.490783 1 F pz 96 -0.490779 4 F pz
125 -0.490667 5 F pz 154 -0.490669 6 F pz
4 -0.487315 1 F py 91 -0.487313 4 F py
Vector 134 Occ=0.000000D+00 E= 6.286172D+00
MO Center= 1.2D-06, -4.1D-06, -4.7D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.603453 1 F py 95 -0.603459 4 F py
124 -0.603427 5 F py 153 0.603424 6 F py
9 -0.496117 1 F pz 96 0.496113 4 F pz
125 0.496158 5 F pz 154 -0.496153 6 F pz
4 -0.487741 1 F py 91 0.487746 4 F py
Vector 135 Occ=0.000000D+00 E= 6.290107D+00
MO Center= -1.6D-06, -7.0D-06, -8.2D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.748260 5 F px 152 -0.748251 6 F px
39 0.695698 2 C s 68 0.695697 3 C s
119 -0.607089 5 F px 148 0.607081 6 F px
9 0.585625 1 F pz 96 -0.585629 4 F pz
127 -0.496177 5 F px 156 0.496168 6 F px
Vector 136 Occ=0.000000D+00 E= 6.320396D+00
MO Center= 6.4D-06, 9.9D-07, 1.5D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.728579 5 F px 152 0.728585 6 F px
9 0.608722 1 F pz 96 0.608731 4 F pz
119 -0.581052 5 F px 148 -0.581057 6 F px
127 -0.528940 5 F px 156 -0.528945 6 F px
8 0.500543 1 F py 95 0.500541 4 F py
Vector 137 Occ=0.000000D+00 E= 6.359583D+00
MO Center= 2.8D-05, 1.1D-05, 1.4D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.707244 5 F px 152 -0.707269 6 F px
9 -0.609373 1 F pz 96 0.609390 4 F pz
40 -0.571052 2 C px 69 0.571012 3 C px
119 -0.557344 5 F px 148 0.557365 6 F px
8 -0.501064 1 F py 95 0.501079 4 F py
Vector 138 Occ=0.000000D+00 E= 6.383766D+00
MO Center= -3.3D-05, -5.7D-06, -6.8D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.124304 2 C s 72 -5.124305 3 C s
42 1.589316 2 C pz 71 1.589307 3 C pz
41 1.306838 2 C py 70 1.306837 3 C py
40 -1.187934 2 C px 69 -1.187950 3 C px
14 -1.126367 1 F s 101 1.126378 4 F s
Vector 139 Occ=0.000000D+00 E= 6.446936D+00
MO Center= 4.5D-06, -5.0D-06, -6.0D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.907140 2 C s 68 0.907162 3 C s
10 -0.840237 1 F s 97 -0.840227 4 F s
126 -0.840219 5 F s 155 -0.840232 6 F s
7 0.776663 1 F px 94 -0.776665 4 F px
11 -0.682430 1 F px 98 0.682427 4 F px
Vector 140 Occ=0.000000D+00 E= 6.740517D+00
MO Center= -4.9D-06, 4.3D-06, 4.8D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.110427 2 C pz 55 1.105908 2 C dxz
67 1.110423 3 C pz 84 -1.105905 3 C dxz
43 -1.035269 2 C s 72 1.035269 3 C s
37 0.913065 2 C py 54 0.909353 2 C dxy
66 0.913065 3 C py 83 -0.909349 3 C dxy
Vector 141 Occ=0.000000D+00 E= 6.830580D+00
MO Center= 1.3D-05, -1.4D-05, -1.7D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.861806 1 F px 94 0.861824 4 F px
36 0.688191 2 C px 65 0.688197 3 C px
3 -0.620726 1 F px 90 -0.620739 4 F px
125 0.617922 5 F pz 154 0.617910 6 F pz
124 0.508098 5 F py 153 0.508091 6 F py
Vector 142 Occ=0.000000D+00 E= 6.994090D+00
MO Center= -1.2D-05, 1.4D-05, 1.6D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.685170 2 C px 69 -2.685169 3 C px
14 1.547373 1 F s 101 1.547363 4 F s
130 -1.547379 5 F s 159 -1.547390 6 F s
42 1.197459 2 C pz 71 -1.197454 3 C pz
41 0.984640 2 C py 70 -0.984627 3 C py
Vector 143 Occ=0.000000D+00 E= 8.468570D+00
MO Center= 1.0D-06, 4.4D-07, -1.6D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.649766 2 C s 64 4.649780 3 C s
39 4.261502 2 C s 68 4.261496 3 C s
47 -2.233032 2 C dxx 76 -2.233035 3 C dxx
50 -2.192904 2 C dyy 52 -2.193910 2 C dzz
79 -2.192908 3 C dyy 81 -2.193914 3 C dzz
Vector 144 Occ=0.000000D+00 E= 8.844964D+00
MO Center= 2.0D-07, 1.6D-06, -2.8D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.742175 2 C s 68 -8.742158 3 C s
35 3.524157 2 C s 64 -3.524156 3 C s
53 -2.694894 2 C dxx 82 2.694889 3 C dxx
58 -2.463008 2 C dzz 87 2.463001 3 C dzz
56 -2.440611 2 C dyy 85 2.440604 3 C dyy
Vector 145 Occ=0.000000D+00 E= 8.971702D+00
MO Center= 2.5D-05, -2.7D-05, -3.3D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.740593 5 F dxy 164 -0.740569 6 F dxy
136 -0.608973 5 F dxz 165 0.608948 6 F dxz
21 -0.450696 1 F dyy 23 0.450695 1 F dzz
108 0.450711 4 F dyy 110 -0.450712 4 F dzz
141 -0.346587 5 F dxy 170 0.346576 6 F dxy
Vector 146 Occ=0.000000D+00 E= 8.979438D+00
MO Center= -1.8D-05, 2.9D-05, 3.6D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.746641 5 F dxy 164 0.746674 6 F dxy
136 -0.613945 5 F dxz 165 -0.613969 6 F dxz
21 0.442646 1 F dyy 23 -0.442645 1 F dzz
108 0.442632 4 F dyy 110 -0.442634 4 F dzz
141 -0.351669 5 F dxy 170 -0.351684 6 F dxy
Vector 147 Occ=0.000000D+00 E= 8.991837D+00
MO Center= -3.7D-06, -4.0D-06, -4.5D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.506634 5 F dxy 164 -0.506629 6 F dxy
21 0.456053 1 F dyy 23 -0.456053 1 F dzz
108 -0.456052 4 F dyy 110 0.456049 4 F dzz
136 -0.416580 5 F dxz 165 0.416574 6 F dxz
137 -0.354752 5 F dyy 139 0.354757 5 F dzz
Vector 148 Occ=0.000000D+00 E= 9.047202D+00
MO Center= -1.7D-06, 1.6D-06, 2.1D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.424221 1 F dyy 23 -0.424223 1 F dzz
108 0.424224 4 F dyy 110 -0.424224 4 F dzz
137 0.407903 5 F dyy 139 -0.407895 5 F dzz
166 0.407899 6 F dyy 168 -0.407895 6 F dzz
135 -0.400463 5 F dxy 164 -0.400477 6 F dxy
Vector 149 Occ=0.000000D+00 E= 9.056894D+00
MO Center= 4.3D-05, -4.3D-05, -5.2D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.855530 1 F dyz 109 -0.855588 4 F dyz
134 0.503592 5 F dxx 163 -0.503565 6 F dxx
28 -0.427491 1 F dyz 115 0.427520 4 F dyz
138 0.395339 5 F dyz 167 -0.395313 6 F dyz
20 0.336451 1 F dxz 107 -0.336475 4 F dxz
Vector 150 Occ=0.000000D+00 E= 9.075181D+00
MO Center= 2.2D-05, -5.6D-06, -6.2D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.954025 1 F dyz 109 -0.954054 4 F dyz
39 -0.907103 2 C s 68 0.907106 3 C s
53 0.661460 2 C dxx 82 -0.661458 3 C dxx
35 0.629671 2 C s 64 -0.629665 3 C s
138 -0.533781 5 F dyz 167 0.533774 6 F dyz
Vector 151 Occ=0.000000D+00 E= 9.078883D+00
MO Center= -5.4D-05, 3.9D-05, 4.8D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.944635 2 C px 69 -0.944626 3 C px
22 0.876350 1 F dyz 109 0.876280 4 F dyz
10 0.584258 1 F s 97 0.584260 4 F s
126 -0.584272 5 F s 155 -0.584282 6 F s
134 -0.490650 5 F dxx 163 -0.490672 6 F dxx
Vector 152 Occ=0.000000D+00 E= 9.108147D+00
MO Center= -8.0D-06, 1.0D-05, 1.3D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.940237 1 F dyz 109 0.940224 4 F dyz
35 -0.748626 2 C s 64 -0.748628 3 C s
138 0.526199 5 F dyz 167 0.526209 6 F dyz
28 -0.492156 1 F dyz 115 -0.492149 4 F dyz
39 -0.485019 2 C s 68 -0.484977 3 C s
Vector 153 Occ=0.000000D+00 E= 9.153421D+00
MO Center= -2.1D-07, -1.1D-06, -1.9D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.706513 1 F dxy 106 0.706545 4 F dxy
20 -0.580959 1 F dxz 107 -0.580920 4 F dxz
137 0.480413 5 F dyy 139 -0.480396 5 F dzz
166 0.480405 6 F dyy 168 -0.480408 6 F dzz
25 -0.391658 1 F dxy 112 -0.391676 4 F dxy
Vector 154 Occ=0.000000D+00 E= 9.171037D+00
MO Center= -4.3D-06, -1.6D-06, -6.8D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.680802 1 F dxz 107 -0.680834 4 F dxz
138 -0.626682 5 F dyz 167 0.626683 6 F dyz
19 0.559826 1 F dxy 106 -0.559780 4 F dxy
136 0.502522 5 F dxz 165 -0.502525 6 F dxz
22 -0.430533 1 F dyz 109 0.430529 4 F dyz
Vector 155 Occ=0.000000D+00 E= 9.214462D+00
MO Center= 1.8D-05, -1.9D-05, -2.3D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.730291 1 F dxy 106 -0.730312 4 F dxy
20 -0.600491 1 F dxz 107 0.600501 4 F dxz
135 0.567028 5 F dxy 164 -0.567008 6 F dxy
136 -0.466250 5 F dxz 165 0.466236 6 F dxz
25 -0.425343 1 F dxy 112 0.425355 4 F dxy
Vector 156 Occ=0.000000D+00 E= 9.264213D+00
MO Center= -1.8D-05, 1.9D-05, 2.3D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.679194 1 F dxy 106 0.679174 4 F dxy
135 -0.651688 5 F dxy 164 -0.651700 6 F dxy
20 -0.558481 1 F dxz 107 -0.558463 4 F dxz
136 0.535859 5 F dxz 165 0.535872 6 F dxz
25 -0.410930 1 F dxy 112 -0.410918 4 F dxy
Vector 157 Occ=0.000000D+00 E= 9.356829D+00
MO Center= 1.7D-07, 1.2D-06, 1.6D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.729762 1 F dxy 106 -0.729772 4 F dxy
20 -0.600068 1 F dxz 107 0.600057 4 F dxz
137 -0.483409 5 F dyy 139 0.483408 5 F dzz
166 0.483411 6 F dyy 168 -0.483410 6 F dzz
25 -0.477211 1 F dxy 112 0.477217 4 F dxy
Vector 158 Occ=0.000000D+00 E= 9.520857D+00
MO Center= 2.9D-06, -1.2D-06, -1.0D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.326238 2 C dxx 82 1.326241 3 C dxx
57 -1.301270 2 C dyz 86 -1.301263 3 C dyz
55 -1.182902 2 C dxz 84 -1.182908 3 C dxz
40 1.082731 2 C px 69 -1.082736 3 C px
54 -0.972652 2 C dxy 83 -0.972652 3 C dxy
Vector 159 Occ=0.000000D+00 E= 9.605083D+00
MO Center= 2.0D-05, -2.5D-05, -3.0D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.765713 1 F dxz 55 -0.767223 2 C dxz
84 -0.767264 3 C dxz 107 0.765741 4 F dxz
19 0.629626 1 F dxy 54 -0.630872 2 C dxy
83 -0.630895 3 C dxy 106 0.629647 4 F dxy
26 -0.589519 1 F dxz 113 -0.589541 4 F dxz
Vector 160 Occ=0.000000D+00 E= 9.654689D+00
MO Center= 9.3D-07, -1.4D-07, 2.0D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.956676 1 F s 97 -0.956678 4 F s
126 0.956787 5 F s 155 -0.956790 6 F s
36 0.681304 2 C px 65 0.681302 3 C px
138 -0.647322 5 F dyz 167 0.647331 6 F dyz
11 0.614271 1 F px 98 0.614272 4 F px
Vector 161 Occ=0.000000D+00 E= 9.660436D+00
MO Center= -2.1D-05, 2.1D-05, 2.6D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.507055 2 C s 72 -1.507056 3 C s
55 -1.084387 2 C dxz 84 1.084350 3 C dxz
39 -0.910086 2 C s 68 0.910115 3 C s
54 -0.891656 2 C dxy 83 0.891629 3 C dxy
35 0.832342 2 C s 64 -0.832355 3 C s
Vector 162 Occ=0.000000D+00 E= 9.788719D+00
MO Center= -4.8D-06, 6.2D-06, 7.7D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.484004 1 F s 97 1.483988 4 F s
126 1.483977 5 F s 155 1.483996 6 F s
11 0.802239 1 F px 98 -0.802230 4 F px
53 -0.757112 2 C dxx 82 -0.757103 3 C dxx
58 -0.669239 2 C dzz 87 -0.669228 3 C dzz
Vector 163 Occ=0.000000D+00 E= 9.834996D+00
MO Center= -1.8D-06, 4.6D-07, 9.1D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.856424 1 F s 97 1.856417 4 F s
126 -1.856432 5 F s 155 -1.856439 6 F s
40 1.120123 2 C px 69 -1.120121 3 C px
11 1.018284 1 F px 98 -1.018281 4 F px
53 -0.980866 2 C dxx 82 -0.980864 3 C dxx
Vector 164 Occ=0.000000D+00 E= 9.928095D+00
MO Center= 4.4D-06, -3.4D-06, -3.8D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.516933 2 C s 68 -3.516947 3 C s
10 2.607041 1 F s 97 -2.607048 4 F s
126 -2.607078 5 F s 155 2.607080 6 F s
53 -2.414277 2 C dxx 82 2.414287 3 C dxx
43 2.054143 2 C s 72 -2.054143 3 C s
Vector 165 Occ=0.000000D+00 E= 2.275155D+01
MO Center= -8.9D-07, -1.5D-06, -1.5D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.248510 1 F s 93 -4.248507 4 F s
122 4.248279 5 F s 151 -4.248267 6 F s
10 2.529934 1 F s 97 -2.529933 4 F s
126 2.529793 5 F s 155 -2.529785 6 F s
18 -1.675364 1 F dxx 21 -1.675879 1 F dyy
Vector 166 Occ=0.000000D+00 E= 2.280481D+01
MO Center= 2.3D-06, -3.5D-07, 3.0D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.236966 1 F s 93 4.236977 4 F s
122 4.237176 5 F s 151 4.237179 6 F s
10 2.834886 1 F s 97 2.834890 4 F s
126 2.835048 5 F s 155 2.835053 6 F s
18 -1.676946 1 F dxx 21 -1.679385 1 F dyy
Vector 167 Occ=0.000000D+00 E= 2.304039D+01
MO Center= 3.8D-06, 2.0D-06, 2.9D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.228216 2 C s 72 -5.228216 3 C s
6 4.249415 1 F s 93 -4.249430 4 F s
122 -4.249643 5 F s 151 4.249666 6 F s
10 2.837274 1 F s 97 -2.837284 4 F s
126 -2.837413 5 F s 155 2.837431 6 F s
Vector 168 Occ=0.000000D+00 E= 2.310934D+01
MO Center= -5.0D-06, -9.7D-07, -9.3D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.150906 1 F s 93 4.150883 4 F s
122 -4.150694 5 F s 151 -4.150678 6 F s
10 3.290979 1 F s 97 3.290963 4 F s
126 -3.290835 5 F s 155 -3.290827 6 F s
18 -1.694007 1 F dxx 21 -1.686275 1 F dyy
Vector 169 Occ=0.000000D+00 E= 3.444046D+01
MO Center= 2.0D-07, 1.5D-06, -4.3D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.093497 2 C s 68 5.093474 3 C s
35 4.115498 2 C s 64 4.115499 3 C s
31 -3.134256 2 C s 60 -3.134252 3 C s
58 -1.904445 2 C dzz 87 -1.904439 3 C dzz
50 -1.894269 2 C dyy 52 -1.889175 2 C dzz
Vector 170 Occ=0.000000D+00 E= 3.598916D+01
MO Center= 9.8D-07, 7.7D-07, -1.5D-06, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.920273 2 C s 68 -10.920271 3 C s
31 -3.288211 2 C s 60 3.288215 3 C s
35 3.080859 2 C s 64 -3.080866 3 C s
53 -3.061733 2 C dxx 82 3.061735 3 C dxx
56 -2.682657 2 C dyy 58 -2.669885 2 C dzz
Vector 171 Occ=0.000000D+00 E= 8.442229D+01
MO Center= -4.8D-06, -6.8D-07, -5.0D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.580675 1 F s 93 -2.580662 4 F s
122 2.580650 5 F s 151 -2.580643 6 F s
10 2.107662 1 F s 97 -2.107649 4 F s
126 2.107641 5 F s 155 -2.107634 6 F s
2 -2.078841 1 F s 89 2.078830 4 F s
Vector 172 Occ=0.000000D+00 E= 8.465878D+01
MO Center= 9.1D-06, -4.5D-06, -5.0D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.580915 1 F s 93 2.580945 4 F s
122 2.580930 5 F s 151 2.580921 6 F s
10 2.435950 1 F s 97 2.435975 4 F s
126 2.435965 5 F s 155 2.435959 6 F s
2 -2.087571 1 F s 89 -2.087595 4 F s
Vector 173 Occ=0.000000D+00 E= 8.536442D+01
MO Center= -9.2D-07, 7.0D-06, 9.0D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.961337 2 C s 72 -4.961334 3 C s
6 2.643937 1 F s 93 -2.643928 4 F s
122 -2.643940 5 F s 151 2.643970 6 F s
10 2.524980 1 F s 97 -2.524972 4 F s
126 -2.524981 5 F s 155 2.525013 6 F s
Vector 174 Occ=0.000000D+00 E= 8.564782D+01
MO Center= -3.4D-06, -2.6D-06, -3.0D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.866167 1 F s 97 2.866158 4 F s
126 -2.866174 5 F s 155 -2.866162 6 F s
6 2.578480 1 F s 93 2.578472 4 F s
122 -2.578487 5 F s 151 -2.578472 6 F s
2 -2.122361 1 F s 89 -2.122354 4 F s
center of mass
--------------
x = 0.00000030 y = 0.00000018 z = -0.00000022
moments of inertia (a.u.)
------------------
497.741099760269 61.853255402063 75.223108186071
61.853255402063 682.245535696770 -244.180310032993
75.223108186071 -244.180310032993 586.068058318453
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 -0.000001 -0.000008 -0.000008 0.000015
1 0 1 0 0.000003 -0.000003 -0.000003 0.000010
1 0 0 1 0.000003 0.000007 0.000007 -0.000011
2 2 0 0 -24.219103 -103.492347 -103.492347 182.765591
2 1 1 0 -0.042171 14.765028 14.765028 -29.572226
2 1 0 1 -0.051285 17.956554 17.956554 -35.964393
2 0 2 0 -22.860951 -59.137044 -59.137044 95.413137
2 0 1 1 -1.053692 -58.545074 -58.545074 116.036455
2 0 0 2 -23.275972 -82.196713 -82.196713 141.117455
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 174
number of shells: 66
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.
--- ---------- --------- --------- ---------
F 0.50 49 11.0 434
C 0.70 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 294
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=C2F4 charge=0 mult=1 machinejob:emslcs01
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.105599 0.773124 0.940243 0.004494 -0.000958 -0.001165
2 C -0.624837 0.687370 0.835945 -0.004220 0.004644 0.005648
3 C 0.624839 -0.687367 -0.835948 0.004220 -0.004644 -0.005648
4 F 3.105603 -0.773132 -0.940237 -0.004493 0.000958 0.001165
5 F -0.498605 -2.094757 -2.547538 0.000941 0.002950 0.003588
6 F 0.498601 2.094763 2.547533 -0.000942 -0.002951 -0.003588
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 4.43 |
----------------------------------------
| WALL | 0.01 | 4.44 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -475.68360273 -8.1D-03 0.00457 0.00244 0.06651 0.14050 267.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.31471 -0.00457
2 Stretch 2 3 1.32261 0.00134
3 Stretch 2 6 1.31470 -0.00457
4 Stretch 3 4 1.31471 -0.00457
5 Stretch 3 5 1.31471 -0.00457
6 Bend 1 2 3 123.11531 -0.00055
7 Bend 1 2 6 113.76887 0.00111
8 Bend 2 3 4 123.11531 -0.00055
9 Bend 2 3 5 123.11568 -0.00055
10 Bend 3 2 6 123.11582 -0.00055
11 Bend 4 3 5 113.76901 0.00111
12 Torsion 1 2 3 4 -179.99958 0.00000
13 Torsion 1 2 3 5 -0.00008 -0.00000
14 Torsion 4 3 2 6 0.00060 0.00000
15 Torsion 5 3 2 6 -179.99990 -0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 174
number of shells: 66
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.
--- ---------- --------- --------- ---------
F 0.50 49 11.0 434
C 0.70 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 294
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=C2F4 charge=0 mult=1 machinejob:emslcs01
Time after variat. SCF: 263.5
Time prior to 1st pass: 263.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.19 62190974
Stack Space remaining (MW): 62.26 62258132
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -475.6835904866 -7.20D+02 2.72D-04 9.57D-04 264.9
d= 0,ls=0.0,diis 2 -475.6837034568 -1.13D-04 4.36D-05 1.22D-04 266.5
d= 0,ls=0.0,diis 3 -475.6836956654 7.79D-06 2.62D-05 2.41D-04 267.9
d= 0,ls=0.0,diis 4 -475.6837113136 -1.56D-05 4.69D-06 2.50D-06 269.4
d= 0,ls=0.0,diis 5 -475.6837115242 -2.11D-07 1.14D-06 1.01D-07 271.1
Total DFT energy = -475.683711524158
One electron energy = -1143.793480209180
Coulomb energy = 476.711570813056
Exchange-Corr. energy = -52.681072303017
Nuclear repulsion energy = 244.079270174984
Numeric. integr. density = 47.999999007557
Total iterative time = 7.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.475564D+01
MO Center= -2.6D-03, 6.9D-03, 8.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -0.279171 6 F s 117 -0.276313 5 F s
1 0.271610 1 F s 88 0.270271 4 F s
147 -0.237528 6 F s 118 -0.235095 5 F s
2 0.231092 1 F s 89 0.229953 4 F s
Vector 2 Occ=2.000000D+00 E=-2.475563D+01
MO Center= -1.5D-02, 1.4D-02, 1.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -0.302635 6 F s 117 0.298234 5 F s
147 -0.257543 6 F s 118 0.253796 5 F s
1 -0.248731 1 F s 88 0.242263 4 F s
2 -0.211654 1 F s 89 0.206148 4 F s
43 -0.025455 2 C s 72 0.025426 3 C s
Vector 3 Occ=2.000000D+00 E=-2.475562D+01
MO Center= 1.1D-02, -3.9D-03, -4.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.302192 4 F s 1 0.298690 1 F s
89 -0.257246 4 F s 2 0.254266 1 F s
117 0.245759 5 F s 146 -0.245200 6 F s
118 0.209223 5 F s 147 -0.208748 6 F s
Vector 4 Occ=2.000000D+00 E=-2.475562D+01
MO Center= 6.4D-03, -1.7D-02, -2.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.279323 4 F s 1 0.276088 1 F s
117 0.274572 5 F s 146 0.267267 6 F s
89 0.237758 4 F s 2 0.235005 1 F s
118 0.233716 5 F s 147 0.227499 6 F s
Vector 5 Occ=2.000000D+00 E=-1.037565D+01
MO Center= -3.2D-05, 3.6D-05, 4.3D-05, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.399666 2 C s 59 0.399626 3 C s
31 0.320668 2 C s 60 0.320636 3 C s
39 0.037816 2 C s 68 0.037809 3 C s
Vector 6 Occ=2.000000D+00 E=-1.037472D+01
MO Center= 3.3D-05, -3.5D-05, -4.4D-05, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.399814 2 C s 59 -0.399854 3 C s
31 0.320279 2 C s 60 -0.320311 3 C s
39 0.071835 2 C s 68 -0.071838 3 C s
Vector 7 Occ=2.000000D+00 E=-1.329186D+00
MO Center= 3.3D-06, -2.8D-06, -3.7D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266754 1 F s 93 0.266756 4 F s
122 0.266759 5 F s 151 0.266758 6 F s
10 0.187219 1 F s 97 0.187220 4 F s
126 0.187222 5 F s 155 0.187221 6 F s
35 0.130787 2 C s 64 0.130787 3 C s
Vector 8 Occ=2.000000D+00 E=-1.315267D+00
MO Center= -1.9D-06, 3.4D-06, 3.9D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.275297 1 F s 93 -0.275296 4 F s
122 -0.275301 5 F s 151 0.275303 6 F s
10 0.197195 1 F s 97 -0.197194 4 F s
126 -0.197197 5 F s 155 0.197198 6 F s
39 0.111798 2 C s 68 -0.111798 3 C s
Vector 9 Occ=2.000000D+00 E=-1.272510D+00
MO Center= -2.3D-06, 2.4D-06, 2.6D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.292285 1 F s 93 -0.292284 4 F s
122 0.292279 5 F s 151 -0.292280 6 F s
10 0.193394 1 F s 97 -0.193393 4 F s
126 0.193389 5 F s 155 -0.193390 6 F s
2 -0.095946 1 F s 89 0.095946 4 F s
Vector 10 Occ=2.000000D+00 E=-1.261841D+00
MO Center= 1.7D-06, -2.5D-06, -3.4D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.294872 1 F s 93 0.294873 4 F s
122 -0.294870 5 F s 151 -0.294869 6 F s
10 0.218583 1 F s 97 0.218583 4 F s
126 -0.218581 5 F s 155 -0.218580 6 F s
2 -0.097876 1 F s 89 -0.097876 4 F s
Vector 11 Occ=2.000000D+00 E=-8.278370D-01
MO Center= 9.4D-08, 5.4D-07, -1.8D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.341636 2 C s 64 0.341636 3 C s
39 0.126552 2 C s 68 0.126551 3 C s
6 -0.123440 1 F s 93 -0.123440 4 F s
122 -0.123440 5 F s 151 -0.123440 6 F s
31 -0.118517 2 C s 60 -0.118517 3 C s
Vector 12 Occ=2.000000D+00 E=-6.848990D-01
MO Center= 9.2D-07, -2.3D-07, -5.3D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.219611 2 C s 64 -0.219611 3 C s
7 0.173179 1 F px 94 0.173179 4 F px
43 -0.153853 2 C s 72 0.153853 3 C s
10 -0.141262 1 F s 97 0.141263 4 F s
126 0.141263 5 F s 155 -0.141263 6 F s
Vector 13 Occ=2.000000D+00 E=-6.415079D-01
MO Center= 1.7D-06, 1.1D-06, 8.9D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.154989 5 F px 152 -0.154989 6 F px
7 0.152479 1 F px 94 -0.152480 4 F px
38 0.126321 2 C pz 67 -0.126320 3 C pz
127 0.117485 5 F px 156 -0.117485 6 F px
11 0.111830 1 F px 98 -0.111830 4 F px
Vector 14 Occ=2.000000D+00 E=-6.336941D-01
MO Center= -1.7D-06, -8.7D-09, -2.8D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.174176 1 F px 94 0.174175 4 F px
36 -0.146051 2 C px 65 -0.146051 3 C px
125 0.142720 5 F pz 154 0.142720 6 F pz
11 0.128265 1 F px 98 0.128265 4 F px
3 0.120423 1 F px 90 0.120423 4 F px
Vector 15 Occ=2.000000D+00 E=-5.904242D-01
MO Center= 4.0D-07, -5.0D-07, -7.8D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.201405 1 F px 94 -0.201405 4 F px
11 0.154172 1 F px 98 -0.154172 4 F px
125 -0.154530 5 F pz 154 0.154531 6 F pz
3 0.139401 1 F px 90 -0.139401 4 F px
36 -0.128428 2 C px 65 0.128428 3 C px
Vector 16 Occ=2.000000D+00 E=-5.767500D-01
MO Center= 6.4D-07, 2.3D-08, -5.4D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.137221 1 F py 95 0.137222 4 F py
124 0.137222 5 F py 153 0.137223 6 F py
37 0.131126 2 C py 66 0.131127 3 C py
12 0.115316 1 F py 99 0.115316 4 F py
128 0.115316 5 F py 157 0.115317 6 F py
Vector 17 Occ=2.000000D+00 E=-5.338523D-01
MO Center= 4.6D-07, 6.3D-07, 4.4D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.162584 1 F py 95 -0.162585 4 F py
124 -0.162586 5 F py 153 0.162586 6 F py
12 0.137628 1 F py 99 -0.137628 4 F py
128 -0.137629 5 F py 157 0.137629 6 F py
9 -0.133688 1 F pz 96 0.133687 4 F pz
Vector 18 Occ=2.000000D+00 E=-5.073981D-01
MO Center= 1.0D-06, 2.4D-08, -1.5D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.345480 2 C s 72 -0.345480 3 C s
123 0.179009 5 F px 152 0.179009 6 F px
9 -0.173233 1 F pz 96 -0.173234 4 F pz
127 0.155377 5 F px 156 0.155377 6 F px
13 -0.144155 1 F pz 100 -0.144156 4 F pz
Vector 19 Occ=2.000000D+00 E=-4.849674D-01
MO Center= -4.9D-06, 5.3D-06, 6.4D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179044 1 F py 95 -0.179043 4 F py
124 0.179041 5 F py 153 -0.179043 6 F py
12 0.152556 1 F py 99 -0.152555 4 F py
128 0.152553 5 F py 157 -0.152554 6 F py
9 -0.147223 1 F pz 96 0.147221 4 F pz
Vector 20 Occ=2.000000D+00 E=-4.786845D-01
MO Center= 4.5D-06, -5.6D-06, -7.0D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181209 1 F py 95 0.181211 4 F py
124 -0.181211 5 F py 153 -0.181210 6 F py
12 0.154544 1 F py 99 0.154546 4 F py
128 -0.154546 5 F py 157 -0.154545 6 F py
9 -0.149007 1 F pz 96 -0.149006 4 F pz
Vector 21 Occ=2.000000D+00 E=-4.749951D-01
MO Center= -3.7D-06, 3.1D-06, 3.5D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.233287 5 F px 152 0.233288 6 F px
127 0.199178 5 F px 156 0.199179 6 F px
9 0.165358 1 F pz 96 0.165357 4 F pz
119 0.162157 5 F px 148 0.162158 6 F px
13 0.147329 1 F pz 100 0.147329 4 F pz
Vector 22 Occ=2.000000D+00 E=-4.714524D-01
MO Center= 6.6D-07, 6.4D-07, 4.7D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.154498 1 F pz 96 -0.154499 4 F pz
125 -0.133792 5 F pz 154 0.133793 6 F pz
13 0.132932 1 F pz 100 -0.132933 4 F pz
123 0.130962 5 F px 152 -0.130963 6 F px
8 0.127039 1 F py 95 -0.127038 4 F py
Vector 23 Occ=2.000000D+00 E=-4.554113D-01
MO Center= 2.5D-06, -3.6D-06, -4.6D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.233580 5 F px 152 -0.233579 6 F px
127 0.189640 5 F px 156 -0.189639 6 F px
9 -0.180931 1 F pz 96 0.180931 4 F pz
119 0.162746 5 F px 148 -0.162745 6 F px
13 -0.152501 1 F pz 100 0.152502 4 F pz
Vector 24 Occ=2.000000D+00 E=-2.792099D-01
MO Center= 1.1D-07, 6.9D-07, -2.8D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213319 2 C py 66 0.213319 3 C py
41 0.181898 2 C py 70 0.181898 3 C py
38 -0.175405 2 C pz 67 -0.175405 3 C pz
42 -0.149570 2 C pz 71 -0.149570 3 C pz
33 0.140516 2 C py 62 0.140516 3 C py
Vector 25 Occ=0.000000D+00 E=-7.104751D-03
MO Center= -3.4D-07, 2.1D-06, 1.4D-06, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.088666 2 C s 72 1.088666 3 C s
14 -0.567996 1 F s 101 -0.567996 4 F s
130 -0.567997 5 F s 159 -0.567998 6 F s
39 0.563191 2 C s 68 0.563189 3 C s
46 0.221589 2 C pz 75 -0.221588 3 C pz
Vector 26 Occ=0.000000D+00 E= 8.254467D-03
MO Center= 3.2D-07, 4.0D-06, -3.3D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.459792 2 C py 70 -0.459798 3 C py
42 -0.378071 2 C pz 71 0.378063 3 C pz
37 0.284554 2 C py 66 -0.284558 3 C py
38 -0.233983 2 C pz 67 0.233978 3 C pz
45 0.216505 2 C py 74 -0.216506 3 C py
Vector 27 Occ=0.000000D+00 E= 1.758096D-02
MO Center= -3.7D-07, 6.6D-07, -5.7D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.517630 1 F s 101 -0.517629 4 F s
130 0.517616 5 F s 159 -0.517616 6 F s
44 0.485808 2 C px 73 0.485807 3 C px
40 0.384955 2 C px 69 0.384955 3 C px
46 0.216659 2 C pz 75 0.216675 3 C pz
Vector 28 Occ=0.000000D+00 E= 2.485401D-02
MO Center= 1.9D-06, -3.9D-06, 2.0D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.359405 2 C s 72 -6.359403 3 C s
46 -1.744990 2 C pz 75 -1.744988 3 C pz
45 -1.434842 2 C py 74 -1.434845 3 C py
44 1.304315 2 C px 73 1.304315 3 C px
39 -0.941347 2 C s 68 0.941347 3 C s
Vector 29 Occ=0.000000D+00 E= 5.012509D-02
MO Center= 2.7D-07, 7.1D-07, -2.0D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.523025 2 C py 74 0.523024 3 C py
46 -0.430097 2 C pz 75 -0.430097 3 C pz
41 -0.117508 2 C py 70 -0.117509 3 C py
42 0.096624 2 C pz 71 0.096623 3 C pz
16 -0.059802 1 F py 103 -0.059802 4 F py
Vector 30 Occ=0.000000D+00 E= 8.217634D-02
MO Center= -1.9D-06, 3.1D-06, 2.4D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.467291 2 C pz 75 -1.467282 3 C pz
45 1.206495 2 C py 74 -1.206487 3 C py
44 -1.096646 2 C px 73 1.096639 3 C px
39 0.801849 2 C s 68 0.801850 3 C s
43 0.211917 2 C s 72 0.211967 3 C s
Vector 31 Occ=0.000000D+00 E= 8.374754D-02
MO Center= 3.6D-07, 5.0D-07, -8.4D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.946106 2 C px 73 -2.946105 3 C px
46 1.313762 2 C pz 75 -1.313764 3 C pz
45 1.080264 2 C py 74 -1.080265 3 C py
14 1.064352 1 F s 101 1.064352 4 F s
130 -1.064356 5 F s 159 -1.064355 6 F s
Vector 32 Occ=0.000000D+00 E= 8.541710D-02
MO Center= 2.9D-07, 1.1D-06, -1.3D-07, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.701820 2 C px 73 0.701818 3 C px
14 0.674076 1 F s 101 -0.674075 4 F s
130 0.674079 5 F s 159 -0.674080 6 F s
46 0.312962 2 C pz 75 0.312927 3 C pz
10 -0.281906 1 F s 97 0.281906 4 F s
Vector 33 Occ=0.000000D+00 E= 9.185703D-02
MO Center= 2.4D-07, 8.6D-07, -5.6D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.976691 2 C py 74 -1.976672 3 C py
46 -1.625340 2 C pz 75 1.625363 3 C pz
41 -0.130805 2 C py 70 0.130804 3 C py
16 -0.122702 1 F py 103 0.122701 4 F py
132 0.122701 5 F py 161 -0.122701 6 F py
Vector 34 Occ=0.000000D+00 E= 1.061734D-01
MO Center= 1.3D-06, -1.4D-06, -1.4D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.137525 2 C s 72 -34.137527 3 C s
46 -6.298886 2 C pz 75 -6.298886 3 C pz
45 -5.179350 2 C py 74 -5.179356 3 C py
44 4.708191 2 C px 73 4.708195 3 C px
39 1.034807 2 C s 68 -1.034801 3 C s
Vector 35 Occ=0.000000D+00 E= 1.748667D-01
MO Center= -9.4D-06, 1.1D-05, 1.3D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.934394 2 C s 68 2.934340 3 C s
43 -0.984869 2 C s 72 -0.983610 3 C s
10 -0.597782 1 F s 97 -0.597765 4 F s
126 -0.597761 5 F s 155 -0.597778 6 F s
15 -0.529294 1 F px 102 0.529298 4 F px
Vector 36 Occ=0.000000D+00 E= 1.805616D-01
MO Center= 9.1D-06, -9.2D-06, -1.1D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.920458 2 C s 72 -40.920485 3 C s
46 -6.748772 2 C pz 75 -6.748776 3 C pz
45 -5.549278 2 C py 74 -5.549278 3 C py
44 5.044471 2 C px 73 5.044473 3 C px
39 -2.260499 2 C s 68 2.260590 3 C s
Vector 37 Occ=0.000000D+00 E= 1.904181D-01
MO Center= 2.3D-08, -7.4D-07, -8.7D-07, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.709926 2 C s 68 0.709894 3 C s
15 -0.637312 1 F px 102 0.637309 4 F px
131 -0.579149 5 F px 160 0.579150 6 F px
14 -0.381478 1 F s 101 -0.381483 4 F s
130 -0.381474 5 F s 159 -0.381467 6 F s
Vector 38 Occ=0.000000D+00 E= 2.003046D-01
MO Center= -2.9D-07, 2.6D-07, -9.4D-08, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.545472 1 F py 103 -0.545470 4 F py
132 0.545470 5 F py 161 -0.545476 6 F py
17 -0.448521 1 F pz 104 0.448524 4 F pz
133 -0.448523 5 F pz 162 0.448515 6 F pz
12 -0.181148 1 F py 99 0.181148 4 F py
Vector 39 Occ=0.000000D+00 E= 2.224728D-01
MO Center= 1.2D-06, -1.8D-06, -1.2D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.864828 2 C s 68 -4.864827 3 C s
14 -2.371072 1 F s 101 2.371071 4 F s
130 2.371073 5 F s 159 -2.371073 6 F s
42 1.783044 2 C pz 71 1.783044 3 C pz
15 -1.695804 1 F px 102 -1.695805 4 F px
Vector 40 Occ=0.000000D+00 E= 2.344081D-01
MO Center= 1.8D-06, -2.0D-07, 6.9D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.318270 1 F s 101 -1.318278 4 F s
130 1.318282 5 F s 159 -1.318287 6 F s
15 1.080571 1 F px 102 1.080574 4 F px
40 1.059987 2 C px 69 1.059990 3 C px
133 0.938688 5 F pz 162 0.938689 6 F pz
Vector 41 Occ=0.000000D+00 E= 2.727299D-01
MO Center= -1.6D-06, 3.2D-06, -2.2D-06, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.066034 2 C s 68 5.066036 3 C s
14 -3.122982 1 F s 101 -3.122979 4 F s
130 -3.122957 5 F s 159 -3.122957 6 F s
43 1.519970 2 C s 72 1.519969 3 C s
15 -0.959099 1 F px 102 0.959098 4 F px
Vector 42 Occ=0.000000D+00 E= 2.790433D-01
MO Center= 4.9D-07, 1.1D-06, -1.4D-06, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.711995 1 F py 103 0.711997 4 F py
132 -0.712027 5 F py 161 -0.711998 6 F py
17 -0.585457 1 F pz 104 -0.585455 4 F pz
133 0.585447 5 F pz 162 0.585482 6 F pz
12 -0.189561 1 F py 99 -0.189560 4 F py
Vector 43 Occ=0.000000D+00 E= 2.877230D-01
MO Center= 4.3D-07, -3.3D-06, 2.7D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.803867 1 F py 103 0.803870 4 F py
132 0.803849 5 F py 161 0.803864 6 F py
17 -0.661001 1 F pz 104 -0.660998 4 F pz
133 -0.660998 5 F pz 162 -0.660980 6 F pz
45 -0.628797 2 C py 74 -0.628787 3 C py
Vector 44 Occ=0.000000D+00 E= 2.986345D-01
MO Center= -8.0D-07, 1.4D-06, -3.7D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.573499 2 C s 72 -12.573498 3 C s
46 -3.204074 2 C pz 75 -3.204075 3 C pz
45 -2.634603 2 C py 74 -2.634601 3 C py
44 2.394928 2 C px 73 2.394925 3 C px
39 2.121404 2 C s 68 -2.121399 3 C s
Vector 45 Occ=0.000000D+00 E= 3.029254D-01
MO Center= -3.0D-07, 1.5D-06, 1.2D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.394078 5 F px 160 1.394079 6 F px
15 1.218408 1 F px 102 1.218405 4 F px
44 -1.050106 2 C px 73 -1.050100 3 C px
17 0.700025 1 F pz 104 0.700020 4 F pz
16 0.575609 1 F py 103 0.575616 4 F py
Vector 46 Occ=0.000000D+00 E= 3.162565D-01
MO Center= 2.0D-06, -1.4D-06, -1.3D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.762800 2 C px 73 -3.762807 3 C px
15 -1.867323 1 F px 102 1.867324 4 F px
40 -1.670237 2 C px 46 1.678008 2 C pz
69 1.670236 3 C px 75 -1.677998 3 C pz
133 1.399363 5 F pz 162 -1.399365 6 F pz
Vector 47 Occ=0.000000D+00 E= 3.327556D-01
MO Center= 7.2D-07, -1.1D-06, -2.3D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.755435 2 C pz 75 -1.755443 3 C pz
45 1.443424 2 C py 74 -1.443430 3 C py
44 -1.312092 2 C px 73 1.312097 3 C px
133 0.929442 5 F pz 162 -0.929444 6 F pz
39 -0.836027 2 C s 68 -0.836030 3 C s
Vector 48 Occ=0.000000D+00 E= 3.375822D-01
MO Center= -1.9D-08, -9.8D-07, 7.4D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.369116 2 C py 74 -2.369104 3 C py
46 -1.948018 2 C pz 75 1.948033 3 C pz
16 -1.031218 1 F py 103 1.031223 4 F py
132 1.031232 5 F py 161 -1.031215 6 F py
17 0.847939 1 F pz 104 -0.847933 4 F pz
Vector 49 Occ=0.000000D+00 E= 3.385976D-01
MO Center= -2.5D-06, 3.5D-06, 3.6D-06, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.437955 1 F s 101 -3.437954 4 F s
130 3.437916 5 F s 159 -3.437917 6 F s
10 -1.053681 1 F s 15 1.048533 1 F px
97 1.053679 4 F s 102 1.048532 4 F px
126 -1.053656 5 F s 155 1.053658 6 F s
Vector 50 Occ=0.000000D+00 E= 3.540538D-01
MO Center= 2.6D-06, -2.1D-06, -2.7D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.548213 5 F px 160 -1.548209 6 F px
17 -1.071601 1 F pz 104 1.071604 4 F pz
16 -0.881147 1 F py 103 0.881148 4 F py
44 0.719614 2 C px 73 -0.719608 3 C px
15 -0.693468 1 F px 102 0.693472 4 F px
Vector 51 Occ=0.000000D+00 E= 3.980056D-01
MO Center= 7.2D-07, -1.1D-06, 4.2D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.542638 1 F s 101 5.542643 4 F s
130 -5.542615 5 F s 159 -5.542612 6 F s
40 3.058579 2 C px 69 -3.058581 3 C px
15 2.436564 1 F px 102 -2.436565 4 F px
133 -1.758871 5 F pz 162 1.758867 6 F pz
Vector 52 Occ=0.000000D+00 E= 4.208379D-01
MO Center= -3.2D-06, 5.9D-06, 2.8D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.693479 2 C s 68 10.693325 3 C s
35 -3.478038 2 C s 64 -3.478023 3 C s
14 -1.958037 1 F s 101 -1.958012 4 F s
130 -1.958177 5 F s 159 -1.958204 6 F s
53 -1.853824 2 C dxx 82 -1.853814 3 C dxx
Vector 53 Occ=0.000000D+00 E= 4.321670D-01
MO Center= 7.9D-06, -1.1D-06, -2.1D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.888181 2 C s 72 -31.888177 3 C s
39 11.770554 2 C s 68 -11.770688 3 C s
46 -5.540578 2 C pz 75 -5.540595 3 C pz
45 -4.555817 2 C py 74 -4.555831 3 C py
44 4.141420 2 C px 73 4.141376 3 C px
Vector 54 Occ=0.000000D+00 E= 4.376714D-01
MO Center= -5.4D-06, -1.7D-06, -3.3D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.818517 2 C px 73 -1.818623 3 C px
14 1.601671 1 F s 101 1.601599 4 F s
130 -1.601599 5 F s 159 -1.601519 6 F s
40 1.133343 2 C px 69 -1.133383 3 C px
46 0.811057 2 C pz 75 -0.810915 3 C pz
Vector 55 Occ=0.000000D+00 E= 4.653468D-01
MO Center= 1.2D-06, -3.5D-07, -1.2D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.947615 2 C s 72 -30.947616 3 C s
39 -5.123465 2 C s 46 -5.138878 2 C pz
68 5.123499 3 C s 75 -5.138881 3 C pz
45 -4.225516 2 C py 74 -4.225517 3 C py
44 3.841136 2 C px 73 3.841133 3 C px
Vector 56 Occ=0.000000D+00 E= 4.923464D-01
MO Center= 3.2D-07, -8.5D-07, 1.0D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.932563 2 C py 70 0.932557 3 C py
42 -0.766823 2 C pz 71 -0.766829 3 C pz
37 -0.463660 2 C py 66 -0.463660 3 C py
38 0.381251 2 C pz 67 0.381251 3 C pz
16 -0.224200 1 F py 103 -0.224197 4 F py
Vector 57 Occ=0.000000D+00 E= 6.026729D-01
MO Center= -1.3D-06, 1.3D-05, -7.9D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 29.590786 2 C s 68 -29.590768 3 C s
35 -7.210831 2 C s 64 7.210827 3 C s
14 -6.085055 1 F s 101 6.085050 4 F s
130 6.084951 5 F s 159 -6.084955 6 F s
53 -3.708107 2 C dxx 82 3.708105 3 C dxx
Vector 58 Occ=0.000000D+00 E= 6.197511D-01
MO Center= -7.8D-08, -1.1D-05, 9.4D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.170036 2 C py 70 -2.170030 3 C py
42 -1.784434 2 C pz 71 1.784441 3 C pz
16 -0.547514 1 F py 103 0.547504 4 F py
132 0.547506 5 F py 161 -0.547541 6 F py
37 -0.483071 2 C py 66 0.483071 3 C py
Vector 59 Occ=0.000000D+00 E= 6.265242D-01
MO Center= 9.3D-07, 1.3D-06, -2.5D-06, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.362891 2 C s 68 7.362987 3 C s
42 2.315063 2 C pz 71 -2.315059 3 C pz
14 -1.934819 1 F s 101 -1.934828 4 F s
130 -1.934827 5 F s 159 -1.934806 6 F s
41 1.903696 2 C py 70 -1.903692 3 C py
Vector 60 Occ=0.000000D+00 E= 6.318345D-01
MO Center= 1.2D-07, 2.7D-06, -2.1D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.831539 2 C dxy 83 0.831538 3 C dxy
55 -0.683749 2 C dxz 84 -0.683750 3 C dxz
56 0.304823 2 C dyy 58 -0.305011 2 C dzz
85 0.305007 3 C dyy 87 -0.304827 3 C dzz
16 0.151392 1 F py 103 -0.151364 4 F py
Vector 61 Occ=0.000000D+00 E= 6.896395D-01
MO Center= 8.1D-07, -1.5D-06, 1.2D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.429974 1 F s 101 -4.429985 4 F s
130 4.430375 5 F s 159 -4.430376 6 F s
40 3.906772 2 C px 69 3.906782 3 C px
15 1.813948 1 F px 102 1.813952 4 F px
42 1.742595 2 C pz 71 1.742610 3 C pz
Vector 62 Occ=0.000000D+00 E= 7.043890D-01
MO Center= 5.3D-07, -8.6D-07, 1.9D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.505415 2 C dyy 58 0.505440 2 C dzz
85 0.505417 3 C dyy 87 -0.505437 3 C dzz
54 0.459563 2 C dxy 83 -0.459559 3 C dxy
55 -0.377676 2 C dxz 84 0.377681 3 C dxz
57 -0.199199 2 C dyz 86 0.199200 3 C dyz
Vector 63 Occ=0.000000D+00 E= 7.134392D-01
MO Center= 5.5D-07, 1.1D-06, -1.1D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.698065 2 C s 68 -15.698070 3 C s
42 -9.019038 2 C pz 71 -9.019038 3 C pz
41 -7.416070 2 C py 70 -7.416080 3 C py
40 6.741586 2 C px 69 6.741581 3 C px
14 3.015325 1 F s 101 -3.015320 4 F s
Vector 64 Occ=0.000000D+00 E= 8.849273D-01
MO Center= 2.1D-07, -2.3D-07, -8.7D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.127265 2 C s 68 10.127251 3 C s
14 -3.190109 1 F s 101 -3.190110 4 F s
130 -3.189649 5 F s 159 -3.189643 6 F s
35 -2.269122 2 C s 64 -2.269122 3 C s
42 1.527489 2 C pz 71 -1.527498 3 C pz
Vector 65 Occ=0.000000D+00 E= 8.959987D-01
MO Center= -8.4D-08, 6.8D-06, -4.5D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.066300 2 C px 69 -11.066303 3 C px
14 7.803801 1 F s 101 7.803803 4 F s
130 -7.804028 5 F s 159 -7.804031 6 F s
42 4.935077 2 C pz 71 -4.935082 3 C pz
41 4.057990 2 C py 70 -4.057961 3 C py
Vector 66 Occ=0.000000D+00 E= 9.731285D-01
MO Center= 5.1D-07, -4.5D-06, 4.1D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.193083 2 C dxy 83 -1.193093 3 C dxy
55 -0.981058 2 C dxz 84 0.981042 3 C dxz
56 0.437475 2 C dyy 58 -0.437515 2 C dzz
85 -0.437512 3 C dyy 87 0.437488 3 C dzz
57 0.172324 2 C dyz 86 -0.172301 3 C dyz
Vector 67 Occ=0.000000D+00 E= 1.044266D+00
MO Center= 8.7D-08, -7.6D-08, -2.2D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.290193 2 C py 70 -1.290178 3 C py
56 -1.248788 2 C dyy 58 1.248693 2 C dzz
85 -1.248791 3 C dyy 87 1.248687 3 C dzz
54 1.135097 2 C dxy 83 1.135095 3 C dxy
42 -1.060969 2 C pz 71 1.060987 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.049120D+00
MO Center= 2.4D-07, 9.2D-07, -3.7D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.070722 2 C s 68 5.070713 3 C s
35 -2.897797 2 C s 64 -2.897798 3 C s
53 -2.146619 2 C dxx 82 -2.146620 3 C dxx
56 -1.619554 2 C dyy 85 -1.619550 3 C dyy
55 -1.555852 2 C dxz 84 -1.555864 3 C dxz
Vector 69 Occ=0.000000D+00 E= 1.100495D+00
MO Center= 2.9D-07, 5.9D-07, -7.2D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.621298 2 C px 69 3.621305 3 C px
14 2.874097 1 F s 101 -2.874104 4 F s
130 2.874126 5 F s 159 -2.874122 6 F s
10 2.573974 1 F s 97 -2.573975 4 F s
126 2.573998 5 F s 155 -2.573996 6 F s
Vector 70 Occ=0.000000D+00 E= 1.233303D+00
MO Center= -2.9D-06, 3.6D-06, 4.1D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.327592 2 C s 68 4.327559 3 C s
14 -1.580616 1 F s 101 -1.580603 4 F s
130 -1.580634 5 F s 159 -1.580647 6 F s
11 -0.948847 1 F px 98 0.948838 4 F px
42 0.813189 2 C pz 71 -0.813179 3 C pz
Vector 71 Occ=0.000000D+00 E= 1.242831D+00
MO Center= 4.1D-06, -3.3D-06, -3.3D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.517378 2 C s 72 -10.517375 3 C s
39 -4.777347 2 C s 68 4.777367 3 C s
46 -2.278094 2 C pz 75 -2.278093 3 C pz
42 -2.200366 2 C pz 71 -2.200366 3 C pz
14 2.160819 1 F s 101 -2.160830 4 F s
Vector 72 Occ=0.000000D+00 E= 1.266746D+00
MO Center= -4.1D-07, 1.5D-08, 1.3D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.696487 1 F py 99 -0.696476 4 F py
128 0.696520 5 F py 157 -0.696502 6 F py
13 -0.572706 1 F pz 100 0.572718 4 F pz
129 -0.572669 5 F pz 158 0.572693 6 F pz
16 -0.337577 1 F py 103 0.337563 4 F py
Vector 73 Occ=0.000000D+00 E= 1.279508D+00
MO Center= 3.9D-07, 1.7D-06, 3.4D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.944886 1 F s 97 -2.944867 4 F s
126 2.944732 5 F s 155 -2.944760 6 F s
14 -2.370745 1 F s 101 2.370759 4 F s
130 -2.370656 5 F s 159 2.370642 6 F s
6 -0.978321 1 F s 93 0.978320 4 F s
Vector 74 Occ=0.000000D+00 E= 1.290832D+00
MO Center= 1.6D-05, 7.0D-06, 7.2D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.406871 2 C s 72 -19.406870 3 C s
39 12.665975 2 C s 68 -12.665988 3 C s
42 -4.131941 2 C pz 71 -4.131967 3 C pz
41 -3.397548 2 C py 70 -3.397568 3 C py
46 -3.180420 2 C pz 75 -3.180437 3 C pz
Vector 75 Occ=0.000000D+00 E= 1.291085D+00
MO Center= -1.6D-05, -4.8D-06, -5.5D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.285115 2 C dxx 82 -2.285138 3 C dxx
10 2.238116 1 F s 57 2.242009 2 C dyz
86 2.242049 3 C dyz 97 2.238248 4 F s
126 -2.238387 5 F s 155 -2.238452 6 F s
40 2.223903 2 C px 69 -2.223996 3 C px
Vector 76 Occ=0.000000D+00 E= 1.302843D+00
MO Center= -6.3D-07, 1.5D-07, -8.2D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.554227 2 C s 68 8.554194 3 C s
10 -2.849344 1 F s 97 -2.849344 4 F s
126 -2.849270 5 F s 155 -2.849261 6 F s
56 -1.814817 2 C dyy 85 -1.814813 3 C dyy
58 -1.794378 2 C dzz 87 -1.794373 3 C dzz
Vector 77 Occ=0.000000D+00 E= 1.317895D+00
MO Center= 8.4D-07, -1.3D-06, -5.2D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.808031 1 F py 99 0.808034 4 F py
128 -0.808036 5 F py 157 -0.808039 6 F py
13 -0.664421 1 F pz 100 -0.664419 4 F pz
129 0.664427 5 F pz 158 0.664422 6 F pz
54 0.582189 2 C dxy 83 -0.582194 3 C dxy
Vector 78 Occ=0.000000D+00 E= 1.329182D+00
MO Center= 1.0D-07, -3.5D-07, 2.2D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.764669 1 F py 99 0.764669 4 F py
128 0.764666 5 F py 157 0.764664 6 F py
13 -0.628764 1 F pz 100 -0.628764 4 F pz
129 -0.628756 5 F pz 158 -0.628759 6 F pz
16 -0.503566 1 F py 103 -0.503566 4 F py
Vector 79 Occ=0.000000D+00 E= 1.343773D+00
MO Center= -1.6D-06, -6.2D-07, -1.9D-06, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.986086 2 C s 68 -21.986100 3 C s
43 -8.303802 2 C s 72 8.303803 3 C s
35 -6.456337 2 C s 64 6.456339 3 C s
56 -4.454640 2 C dyy 85 4.454643 3 C dyy
58 -4.407853 2 C dzz 87 4.407853 3 C dzz
Vector 80 Occ=0.000000D+00 E= 1.354368D+00
MO Center= 2.0D-06, 8.9D-07, -4.4D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.085255 1 F s 97 4.085255 4 F s
126 -4.085249 5 F s 155 -4.085243 6 F s
40 1.889393 2 C px 69 -1.889387 3 C px
44 -1.796915 2 C px 73 1.796911 3 C px
14 -1.336514 1 F s 101 -1.336500 4 F s
Vector 81 Occ=0.000000D+00 E= 1.369950D+00
MO Center= 2.8D-07, 6.3D-07, -7.6D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.052045 2 C py 74 -1.052042 3 C py
46 -0.865057 2 C pz 75 0.865061 3 C pz
12 0.775777 1 F py 99 -0.775780 4 F py
128 -0.775793 5 F py 157 0.775794 6 F py
13 -0.637914 1 F pz 100 0.637910 4 F pz
Vector 82 Occ=0.000000D+00 E= 1.382070D+00
MO Center= -1.3D-06, 6.6D-07, 1.3D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.724227 2 C px 69 -3.724213 3 C px
10 2.217330 1 F s 97 2.217321 4 F s
126 -2.217276 5 F s 155 -2.217268 6 F s
14 2.012213 1 F s 101 2.012221 4 F s
130 -2.012247 5 F s 159 -2.012256 6 F s
Vector 83 Occ=0.000000D+00 E= 1.391535D+00
MO Center= 2.9D-06, -4.0D-06, -5.2D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.894275 2 C s 68 2.894155 3 C s
58 -1.194866 2 C dzz 87 -1.194864 3 C dzz
56 -1.095007 2 C dyy 85 -1.095002 3 C dyy
127 1.041437 5 F px 156 -1.041428 6 F px
53 -0.909891 2 C dxx 82 -0.909893 3 C dxx
Vector 84 Occ=0.000000D+00 E= 1.399629D+00
MO Center= -4.4D-06, 3.4D-06, 6.2D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.427179 2 C s 68 -12.427209 3 C s
10 -3.719250 1 F s 97 3.719240 4 F s
126 3.719268 5 F s 155 -3.719274 6 F s
57 2.589008 2 C dyz 86 -2.589007 3 C dyz
43 -1.844317 2 C s 72 1.844317 3 C s
Vector 85 Occ=0.000000D+00 E= 1.409050D+00
MO Center= 3.0D-06, -2.2D-06, -3.1D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.041500 2 C px 69 1.041507 3 C px
10 1.024584 1 F s 97 -1.024581 4 F s
126 1.024638 5 F s 155 -1.024633 6 F s
131 0.906296 5 F px 160 0.906292 6 F px
127 -0.885763 5 F px 156 -0.885761 6 F px
Vector 86 Occ=0.000000D+00 E= 1.465535D+00
MO Center= 3.0D-07, 1.4D-06, 1.5D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.612640 1 F s 97 -1.612634 4 F s
126 1.612661 5 F s 155 -1.612677 6 F s
11 0.960035 1 F px 98 0.960032 4 F px
129 0.793465 5 F pz 158 0.793470 6 F pz
128 0.652443 5 F py 157 0.652448 6 F py
Vector 87 Occ=0.000000D+00 E= 1.490815D+00
MO Center= 5.1D-07, 8.4D-08, -1.3D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.281898 2 C s 72 -10.281899 3 C s
42 7.160639 2 C pz 71 7.160622 3 C pz
41 5.887948 2 C py 70 5.887937 3 C py
39 -5.620546 2 C s 68 5.620529 3 C s
40 -5.352339 2 C px 69 -5.352333 3 C px
Vector 88 Occ=0.000000D+00 E= 1.512244D+00
MO Center= -2.1D-07, -1.1D-07, -8.5D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.719855 1 F s 97 3.719852 4 F s
126 3.719823 5 F s 155 3.719823 6 F s
53 -1.672640 2 C dxx 82 -1.672620 3 C dxx
11 1.594450 1 F px 98 -1.594454 4 F px
58 -1.281583 2 C dzz 87 -1.281559 3 C dzz
Vector 89 Occ=0.000000D+00 E= 1.725949D+00
MO Center= 4.9D-06, 2.6D-06, 8.8D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.705842 2 C s 68 -10.705840 3 C s
43 5.581909 2 C s 72 -5.581908 3 C s
53 -5.337879 2 C dxx 82 5.337864 3 C dxx
35 -5.247229 2 C s 64 5.247230 3 C s
10 4.074630 1 F s 97 -4.074671 4 F s
Vector 90 Occ=0.000000D+00 E= 1.743645D+00
MO Center= -4.4D-06, -6.2D-07, -2.6D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.587753 2 C px 69 -4.587767 3 C px
10 2.092471 1 F s 97 2.092407 4 F s
126 -2.092497 5 F s 155 -2.092431 6 F s
42 2.045923 2 C pz 71 -2.045907 3 C pz
14 1.834232 1 F s 101 1.834278 4 F s
Vector 91 Occ=0.000000D+00 E= 1.931666D+00
MO Center= -2.2D-05, 2.5D-05, 3.0D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.661883 5 F dxy 170 0.661906 6 F dxy
142 -0.544252 5 F dxz 171 -0.544269 6 F dxz
25 0.371476 1 F dxy 112 0.371470 4 F dxy
27 0.349214 1 F dyy 29 -0.349217 1 F dzz
114 0.349200 4 F dyy 116 -0.349203 4 F dzz
Vector 92 Occ=0.000000D+00 E= 1.935520D+00
MO Center= 2.3D-05, -2.5D-05, -3.0D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.660682 5 F dxy 170 -0.660660 6 F dxy
142 -0.543259 5 F dxz 171 0.543240 6 F dxz
27 -0.390550 1 F dyy 29 0.390548 1 F dzz
114 0.390560 4 F dyy 116 -0.390561 4 F dzz
25 -0.256269 1 F dxy 112 0.256285 4 F dxy
Vector 93 Occ=0.000000D+00 E= 1.943999D+00
MO Center= -1.0D-07, 8.0D-07, 8.5D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.380104 1 F dyy 29 -0.380106 1 F dzz
114 -0.380104 4 F dyy 116 0.380106 4 F dzz
141 0.380738 5 F dxy 170 -0.380739 6 F dxy
143 -0.341384 5 F dyy 145 0.341385 5 F dzz
172 0.341383 6 F dyy 174 -0.341388 6 F dzz
Vector 94 Occ=0.000000D+00 E= 1.994911D+00
MO Center= 1.5D-08, 5.1D-07, 4.2D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.749455 1 F dyz 115 -0.749459 4 F dyz
144 0.486830 5 F dyz 173 -0.486839 6 F dyz
140 0.373338 5 F dxx 169 -0.373339 6 F dxx
36 0.322164 2 C px 65 0.322166 3 C px
10 0.223697 1 F s 97 -0.223708 4 F s
Vector 95 Occ=0.000000D+00 E= 1.997964D+00
MO Center= 5.3D-07, -4.7D-07, -9.4D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.618539 2 C py 70 -0.618549 3 C py
42 -0.508618 2 C pz 71 0.508605 3 C pz
25 -0.407923 1 F dxy 112 -0.407929 4 F dxy
143 0.378645 5 F dyy 145 -0.378652 5 F dzz
172 0.378655 6 F dyy 174 -0.378645 6 F dzz
Vector 96 Occ=0.000000D+00 E= 2.135628D+00
MO Center= 4.7D-07, 6.4D-07, -1.9D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.601249 2 C px 69 -4.601252 3 C px
14 2.162048 1 F s 101 2.162052 4 F s
130 -2.162055 5 F s 159 -2.162059 6 F s
10 2.058364 1 F s 42 2.051926 2 C pz
71 -2.051925 3 C pz 97 2.058357 4 F s
Vector 97 Occ=0.000000D+00 E= 2.193979D+00
MO Center= -3.8D-05, 5.2D-05, 5.5D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.743139 2 C s 68 1.742785 3 C s
10 0.856931 1 F s 97 0.856784 4 F s
126 0.856758 5 F s 155 0.856920 6 F s
28 0.783032 1 F dyz 115 0.782978 4 F dyz
53 -0.751518 2 C dxx 82 -0.751298 3 C dxx
Vector 98 Occ=0.000000D+00 E= 2.196624D+00
MO Center= 4.2D-05, -4.6D-05, -5.6D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.637429 2 C s 68 -4.637559 3 C s
53 -2.913690 2 C dxx 82 2.913750 3 C dxx
35 -2.871204 2 C s 64 2.871221 3 C s
58 -2.061045 2 C dzz 87 2.061109 3 C dzz
10 2.044053 1 F s 97 -2.044125 4 F s
Vector 99 Occ=0.000000D+00 E= 2.201083D+00
MO Center= -1.5D-06, -3.3D-06, 2.8D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.543694 1 F dxy 112 -0.543703 4 F dxy
141 0.474967 5 F dxy 170 -0.474990 6 F dxy
26 -0.447091 1 F dxz 113 0.447075 4 F dxz
142 -0.390800 5 F dxz 171 0.390775 6 F dxz
33 -0.378928 2 C py 62 -0.378928 3 C py
Vector 100 Occ=0.000000D+00 E= 2.206683D+00
MO Center= -2.6D-06, 7.1D-06, -1.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.703833 1 F s 97 -0.703829 4 F s
126 0.703765 5 F s 155 -0.703744 6 F s
40 0.697229 2 C px 69 0.697253 3 C px
26 -0.664269 1 F dxz 113 0.664204 4 F dxz
25 -0.546146 1 F dxy 112 0.546224 4 F dxy
Vector 101 Occ=0.000000D+00 E= 2.210683D+00
MO Center= 1.4D-06, -9.5D-06, 8.1D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.605306 1 F dxy 112 0.605231 4 F dxy
54 0.555949 2 C dxy 83 0.555968 3 C dxy
26 -0.497647 1 F dxz 113 -0.497741 4 F dxz
55 -0.457147 2 C dxz 84 -0.457126 3 C dxz
143 0.457733 5 F dyy 145 -0.457720 5 F dzz
Vector 102 Occ=0.000000D+00 E= 2.482699D+00
MO Center= 3.5D-08, 2.4D-07, -3.6D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.886133 2 C dyy 58 -0.886138 2 C dzz
85 0.886135 3 C dyy 87 -0.886136 3 C dzz
54 -0.805529 2 C dxy 83 -0.805517 3 C dxy
141 0.707928 5 F dxy 170 0.707931 6 F dxy
55 0.662348 2 C dxz 84 0.662360 3 C dxz
Vector 103 Occ=0.000000D+00 E= 2.526690D+00
MO Center= -1.5D-06, 1.0D-06, 5.3D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.795340 2 C px 69 1.795326 3 C px
10 1.570000 1 F s 97 -1.569996 4 F s
126 1.569951 5 F s 155 -1.569952 6 F s
14 1.489533 1 F s 101 -1.489524 4 F s
130 1.489542 5 F s 159 -1.489549 6 F s
Vector 104 Occ=0.000000D+00 E= 2.653858D+00
MO Center= 1.0D-06, 1.7D-06, -3.8D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.758913 2 C px 69 -3.758920 3 C px
14 2.225521 1 F s 101 2.225525 4 F s
130 -2.225515 5 F s 159 -2.225511 6 F s
42 1.676274 2 C pz 71 -1.676276 3 C pz
10 1.502533 1 F s 97 1.502537 4 F s
Vector 105 Occ=0.000000D+00 E= 2.664009D+00
MO Center= 4.8D-07, -2.0D-06, 2.5D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.392280 2 C dxy 83 -1.392284 3 C dxy
55 -1.144834 2 C dxz 84 1.144831 3 C dxz
25 0.771036 1 F dxy 112 -0.771026 4 F dxy
26 -0.633994 1 F dxz 113 0.634005 4 F dxz
143 -0.517101 5 F dyy 145 0.517098 5 F dzz
Vector 106 Occ=0.000000D+00 E= 2.754563D+00
MO Center= 6.6D-07, -3.6D-07, -5.7D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.840147 2 C py 66 0.840145 3 C py
38 -0.690820 2 C pz 67 -0.690821 3 C pz
33 -0.580952 2 C py 62 -0.580953 3 C py
34 0.477699 2 C pz 63 0.477697 3 C pz
25 -0.407357 1 F dxy 112 0.407358 4 F dxy
Vector 107 Occ=0.000000D+00 E= 2.761056D+00
MO Center= 5.4D-07, 1.0D-06, -1.6D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.837601 2 C s 68 2.837604 3 C s
10 -2.090012 1 F s 97 -2.090008 4 F s
126 -2.090052 5 F s 155 -2.090060 6 F s
11 -1.119245 1 F px 98 1.119243 4 F px
42 1.113527 2 C pz 71 -1.113529 3 C pz
Vector 108 Occ=0.000000D+00 E= 2.902076D+00
MO Center= -7.3D-08, 4.0D-07, -8.4D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.083196 2 C py 66 -1.083196 3 C py
38 -0.890676 2 C pz 67 0.890676 3 C pz
33 -0.708230 2 C py 62 0.708231 3 C py
41 -0.633017 2 C py 70 0.633022 3 C py
34 0.582359 2 C pz 63 -0.582358 3 C pz
Vector 109 Occ=0.000000D+00 E= 3.020565D+00
MO Center= -6.4D-06, 7.7D-06, 8.9D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.959227 2 C s 68 1.959248 3 C s
58 -0.695130 2 C dzz 87 -0.695085 3 C dzz
56 -0.671464 2 C dyy 85 -0.671437 3 C dyy
26 0.644744 1 F dxz 113 0.644734 4 F dxz
55 0.627262 2 C dxz 84 0.627254 3 C dxz
Vector 110 Occ=0.000000D+00 E= 3.040850D+00
MO Center= 4.0D-06, -3.7D-06, -4.7D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.995804 1 F s 97 -3.995810 4 F s
126 -3.995859 5 F s 155 3.995858 6 F s
35 -3.965865 2 C s 64 3.965881 3 C s
53 -3.061311 2 C dxx 82 3.061326 3 C dxx
57 -3.010216 2 C dyz 86 3.010206 3 C dyz
Vector 111 Occ=0.000000D+00 E= 3.056167D+00
MO Center= 3.8D-07, 4.7D-07, -5.9D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.550113 2 C dyy 52 -0.550107 2 C dzz
79 -0.550112 3 C dyy 81 0.550109 3 C dzz
48 -0.500074 2 C dxy 77 0.500070 3 C dxy
49 0.411183 2 C dxz 78 -0.411187 3 C dxz
37 0.294173 2 C py 66 0.294176 3 C py
Vector 112 Occ=0.000000D+00 E= 3.090120D+00
MO Center= 1.9D-06, -1.3D-06, -2.7D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.147035 2 C s 68 3.147021 3 C s
55 -2.297227 2 C dxz 84 -2.297232 3 C dxz
54 -1.888947 2 C dxy 83 -1.888937 3 C dxy
35 -1.869409 2 C s 57 1.874391 2 C dyz
64 -1.869371 3 C s 86 1.874420 3 C dyz
Vector 113 Occ=0.000000D+00 E= 3.130163D+00
MO Center= 2.8D-06, -1.9D-07, -5.8D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.684210 2 C s 72 -7.684209 3 C s
10 4.327751 1 F s 97 -4.327744 4 F s
126 -4.327726 5 F s 155 4.327717 6 F s
53 -4.009014 2 C dxx 82 4.009005 3 C dxx
39 3.688983 2 C s 68 -3.688977 3 C s
Vector 114 Occ=0.000000D+00 E= 3.190364D+00
MO Center= -3.9D-07, -1.5D-08, -1.0D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.347534 2 C dxx 82 4.347556 3 C dxx
57 -4.265624 2 C dyz 86 -4.265615 3 C dyz
55 -3.877460 2 C dxz 84 -3.877448 3 C dxz
54 -3.188304 2 C dxy 83 -3.188309 3 C dxy
10 -3.040958 1 F s 97 -3.040981 4 F s
Vector 115 Occ=0.000000D+00 E= 3.214684D+00
MO Center= 1.9D-07, 6.2D-07, -2.1D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.919535 2 C dxy 77 0.919535 3 C dxy
49 -0.756106 2 C dxz 78 -0.756105 3 C dxz
54 -0.385696 2 C dxy 83 -0.385684 3 C dxy
50 0.337185 2 C dyy 52 -0.337184 2 C dzz
79 0.337183 3 C dyy 81 -0.337185 3 C dzz
Vector 116 Occ=0.000000D+00 E= 3.234159D+00
MO Center= 1.3D-06, -3.1D-07, -1.3D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.673167 2 C s 68 1.673178 3 C s
57 0.846171 2 C dyz 86 0.846175 3 C dyz
51 -0.663969 2 C dyz 80 -0.663970 3 C dyz
38 0.657277 2 C pz 67 -0.657276 3 C pz
37 0.540456 2 C py 66 -0.540458 3 C py
Vector 117 Occ=0.000000D+00 E= 3.303870D+00
MO Center= -7.2D-07, 1.0D-06, -5.1D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.744149 2 C px 65 1.744150 3 C px
10 1.325144 1 F s 97 -1.325140 4 F s
126 1.325189 5 F s 155 -1.325199 6 F s
53 -1.098188 2 C dxx 82 1.098179 3 C dxx
57 1.077520 2 C dyz 86 -1.077506 3 C dyz
Vector 118 Occ=0.000000D+00 E= 3.344566D+00
MO Center= 3.8D-07, 4.4D-07, -4.8D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.969248 2 C dxy 77 -0.969248 3 C dxy
54 -0.901492 2 C dxy 83 0.901491 3 C dxy
49 -0.796976 2 C dxz 78 0.796977 3 C dxz
55 0.741233 2 C dxz 84 -0.741234 3 C dxz
50 0.355415 2 C dyy 52 -0.355410 2 C dzz
Vector 119 Occ=0.000000D+00 E= 3.449714D+00
MO Center= 9.5D-09, 2.7D-07, -3.3D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.850660 2 C px 69 -1.850664 3 C px
36 -1.647971 2 C px 65 1.647971 3 C px
53 1.479894 2 C dxx 82 1.479888 3 C dxx
57 -1.452003 2 C dyz 86 -1.452005 3 C dyz
14 1.327163 1 F s 101 1.327166 4 F s
Vector 120 Occ=0.000000D+00 E= 3.557995D+00
MO Center= 3.1D-07, 5.2D-07, -3.9D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.651345 2 C dyy 58 0.651343 2 C dzz
85 -0.651347 3 C dyy 87 0.651341 3 C dzz
41 0.640153 2 C py 70 -0.640149 3 C py
50 0.626996 2 C dyy 52 -0.626997 2 C dzz
79 0.626998 3 C dyy 81 -0.626996 3 C dzz
Vector 121 Occ=0.000000D+00 E= 3.633921D+00
MO Center= -1.2D-07, 9.9D-07, 9.6D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.484042 2 C pz 71 -4.484042 3 C pz
43 4.459265 2 C s 72 -4.459264 3 C s
39 4.145798 2 C s 68 -4.145794 3 C s
41 -3.687072 2 C py 70 -3.687075 3 C py
40 3.351670 2 C px 69 3.351668 3 C px
Vector 122 Occ=0.000000D+00 E= 3.721926D+00
MO Center= 1.0D-06, -6.1D-07, -1.6D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.452608 2 C s 68 -8.452618 3 C s
35 -2.174084 2 C s 64 2.174091 3 C s
43 1.977546 2 C s 72 -1.977547 3 C s
10 1.708580 1 F s 97 -1.708586 4 F s
126 -1.708644 5 F s 155 1.708634 6 F s
Vector 123 Occ=0.000000D+00 E= 3.755729D+00
MO Center= -8.7D-07, 8.4D-07, 3.4D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.684771 1 F s 97 3.684769 4 F s
126 3.684754 5 F s 155 3.684751 6 F s
39 2.458142 2 C s 68 2.458139 3 C s
35 -2.203403 2 C s 64 -2.203395 3 C s
11 1.544987 1 F px 98 -1.544988 4 F px
Vector 124 Occ=0.000000D+00 E= 3.865692D+00
MO Center= 2.4D-07, 8.2D-07, 4.6D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.353774 1 F s 97 -3.353775 4 F s
126 3.353714 5 F s 155 -3.353719 6 F s
27 -1.077188 1 F dyy 114 1.077188 4 F dyy
14 -1.065510 1 F s 29 -1.062246 1 F dzz
101 1.065512 4 F s 116 1.062246 4 F dzz
Vector 125 Occ=0.000000D+00 E= 4.082241D+00
MO Center= 1.5D-06, -5.1D-07, -1.2D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.800444 1 F s 97 4.800454 4 F s
126 -4.800941 5 F s 155 -4.800937 6 F s
40 3.535219 2 C px 69 -3.535224 3 C px
42 1.576579 2 C pz 71 -1.576578 3 C pz
27 -1.301542 1 F dyy 29 -1.296512 1 F dzz
Vector 126 Occ=0.000000D+00 E= 4.123022D+00
MO Center= -1.3D-06, 3.1D-06, 3.6D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.352498 1 F s 97 3.352485 4 F s
126 3.351912 5 F s 155 3.351931 6 F s
39 -1.921182 2 C s 68 -1.921167 3 C s
24 -1.125278 1 F dxx 111 -1.125275 4 F dxx
145 -1.021761 5 F dzz 174 -1.021766 6 F dzz
Vector 127 Occ=0.000000D+00 E= 4.171030D+00
MO Center= -1.5D-06, 6.6D-07, 5.2D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.479163 1 F s 97 -1.479147 4 F s
126 1.433442 5 F s 155 -1.433450 6 F s
24 -1.113290 1 F dxx 111 1.113287 4 F dxx
36 -0.989326 2 C px 65 -0.989328 3 C px
145 -0.814112 5 F dzz 174 0.814113 6 F dzz
Vector 128 Occ=0.000000D+00 E= 4.171712D+00
MO Center= 2.2D-06, -3.0D-06, -3.9D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.647562 2 C s 72 -8.647564 3 C s
10 4.056133 1 F s 97 -4.056143 4 F s
126 -4.072543 5 F s 155 4.072525 6 F s
39 -1.550357 2 C s 68 1.550365 3 C s
130 1.495204 5 F s 159 -1.495203 6 F s
Vector 129 Occ=0.000000D+00 E= 4.403942D+00
MO Center= 5.7D-07, -1.8D-08, -6.4D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.551260 1 F s 97 1.551259 4 F s
126 -1.551206 5 F s 155 -1.551208 6 F s
36 -1.226679 2 C px 65 1.226681 3 C px
53 -1.154403 2 C dxx 82 -1.154404 3 C dxx
14 -1.148370 1 F s 101 -1.148370 4 F s
Vector 130 Occ=0.000000D+00 E= 4.667194D+00
MO Center= 7.5D-08, 5.4D-07, -2.0D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.347076 2 C s 68 -3.347075 3 C s
35 -2.086772 2 C s 64 2.086771 3 C s
38 2.056522 2 C pz 67 2.056522 3 C pz
37 1.691008 2 C py 66 1.691009 3 C py
43 -1.668425 2 C s 72 1.668425 3 C s
Vector 131 Occ=0.000000D+00 E= 6.221591D+00
MO Center= -2.0D-06, 2.8D-06, 3.3D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.588502 1 F py 95 -0.588500 4 F py
124 0.588496 5 F py 153 -0.588498 6 F py
4 -0.486182 1 F py 9 -0.483904 1 F pz
91 0.486181 4 F py 96 0.483903 4 F pz
120 -0.486177 5 F py 125 -0.483903 5 F pz
Vector 132 Occ=0.000000D+00 E= 6.245358D+00
MO Center= 3.0D-06, -2.6D-06, -3.3D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.594364 1 F py 95 0.594367 4 F py
124 -0.594470 5 F py 153 -0.594468 6 F py
4 -0.486515 1 F py 9 -0.488732 1 F pz
91 -0.486518 4 F py 96 -0.488732 4 F pz
120 0.486602 5 F py 125 0.488816 5 F pz
Vector 133 Occ=0.000000D+00 E= 6.249256D+00
MO Center= -5.1D-07, 4.4D-07, 3.4D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.596852 1 F py 95 0.596851 4 F py
124 0.596751 5 F py 153 0.596751 6 F py
9 -0.490775 1 F pz 96 -0.490774 4 F pz
125 -0.490688 5 F pz 154 -0.490689 6 F pz
4 -0.487289 1 F py 91 -0.487289 4 F py
Vector 134 Occ=0.000000D+00 E= 6.286009D+00
MO Center= 3.2D-07, -5.9D-07, -9.1D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.603434 1 F py 95 -0.603437 4 F py
124 -0.603404 5 F py 153 0.603404 6 F py
9 -0.496100 1 F pz 96 0.496097 4 F pz
125 0.496140 5 F pz 154 -0.496139 6 F pz
4 -0.487743 1 F py 91 0.487745 4 F py
Vector 135 Occ=0.000000D+00 E= 6.289878D+00
MO Center= -2.5D-06, 6.4D-07, 6.2D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.753225 5 F px 152 -0.753225 6 F px
39 0.680549 2 C s 68 0.680550 3 C s
119 -0.611511 5 F px 148 0.611511 6 F px
9 0.580566 1 F pz 96 -0.580566 4 F pz
127 -0.497898 5 F px 156 0.497898 6 F px
Vector 136 Occ=0.000000D+00 E= 6.323527D+00
MO Center= 5.1D-07, 1.8D-06, 2.0D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.732248 5 F px 152 0.732251 6 F px
9 0.608312 1 F pz 96 0.608314 4 F pz
119 -0.583453 5 F px 148 -0.583455 6 F px
127 -0.530820 5 F px 156 -0.530821 6 F px
8 0.500204 1 F py 95 0.500200 4 F py
Vector 137 Occ=0.000000D+00 E= 6.353522D+00
MO Center= 8.7D-06, 1.4D-06, 1.5D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.709110 5 F px 152 -0.709115 6 F px
9 -0.608465 1 F pz 96 0.608471 4 F pz
40 -0.568406 2 C px 69 0.568395 3 C px
119 -0.559790 5 F px 148 0.559793 6 F px
8 -0.500318 1 F py 95 0.500323 4 F py
Vector 138 Occ=0.000000D+00 E= 6.380780D+00
MO Center= -5.9D-06, -3.9D-06, -5.0D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.156724 2 C s 72 -5.156723 3 C s
42 1.631756 2 C pz 71 1.631753 3 C pz
41 1.341738 2 C py 70 1.341737 3 C py
40 -1.219670 2 C px 69 -1.219674 3 C px
14 -1.117427 1 F s 101 1.117429 4 F s
Vector 139 Occ=0.000000D+00 E= 6.442070D+00
MO Center= -4.9D-07, 7.2D-07, 6.4D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.901430 2 C s 68 0.901424 3 C s
10 -0.847859 1 F s 97 -0.847863 4 F s
126 -0.847862 5 F s 155 -0.847859 6 F s
7 0.771042 1 F px 94 -0.771041 4 F px
11 -0.687691 1 F px 98 0.687692 4 F px
Vector 140 Occ=0.000000D+00 E= 6.721834D+00
MO Center= 3.0D-07, -5.6D-07, -1.1D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.103376 2 C pz 67 1.103376 3 C pz
55 1.073492 2 C dxz 84 -1.073491 3 C dxz
43 -0.977906 2 C s 72 0.977906 3 C s
37 0.907268 2 C py 66 0.907270 3 C py
54 0.882699 2 C dxy 83 -0.882697 3 C dxy
Vector 141 Occ=0.000000D+00 E= 6.813294D+00
MO Center= -1.0D-06, 1.8D-06, 1.7D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.857437 1 F px 94 0.857435 4 F px
36 0.667835 2 C px 65 0.667834 3 C px
3 -0.620154 1 F px 90 -0.620153 4 F px
125 0.617876 5 F pz 154 0.617876 6 F pz
124 0.508060 5 F py 153 0.508063 6 F py
Vector 142 Occ=0.000000D+00 E= 6.978666D+00
MO Center= 1.8D-06, -1.1D-06, -1.9D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.676113 2 C px 69 -2.676115 3 C px
14 1.529192 1 F s 101 1.529194 4 F s
130 -1.529200 5 F s 159 -1.529199 6 F s
42 1.193412 2 C pz 71 -1.193413 3 C pz
41 0.981311 2 C py 70 -0.981306 3 C py
Vector 143 Occ=0.000000D+00 E= 8.462242D+00
MO Center= 1.3D-07, 7.0D-07, -2.3D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.675295 2 C s 64 4.675294 3 C s
39 4.206494 2 C s 68 4.206494 3 C s
47 -2.227227 2 C dxx 76 -2.227226 3 C dxx
50 -2.191240 2 C dyy 52 -2.191187 2 C dzz
79 -2.191239 3 C dyy 81 -2.191186 3 C dzz
Vector 144 Occ=0.000000D+00 E= 8.840531D+00
MO Center= 3.4D-07, 5.5D-07, -4.5D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.634285 2 C s 68 -8.634287 3 C s
35 3.570710 2 C s 64 -3.570710 3 C s
53 -2.644858 2 C dxx 82 2.644859 3 C dxx
58 -2.433191 2 C dzz 87 2.433192 3 C dzz
56 -2.414310 2 C dyy 85 2.414310 3 C dyy
Vector 145 Occ=0.000000D+00 E= 8.972197D+00
MO Center= -1.2D-05, 1.3D-05, 1.6D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.741607 5 F dxy 164 -0.741620 6 F dxy
136 -0.609805 5 F dxz 165 0.609815 6 F dxz
21 -0.449461 1 F dyy 23 0.449460 1 F dzz
108 0.449452 4 F dyy 110 -0.449453 4 F dzz
141 -0.347098 5 F dxy 170 0.347104 6 F dxy
Vector 146 Occ=0.000000D+00 E= 8.979610D+00
MO Center= 1.4D-05, -1.3D-05, -1.5D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.747019 5 F dxy 164 0.747008 6 F dxy
136 -0.614252 5 F dxz 165 -0.614243 6 F dxz
21 0.441948 1 F dyy 23 -0.441948 1 F dzz
108 0.441956 4 F dyy 110 -0.441957 4 F dzz
141 -0.351776 5 F dxy 170 -0.351771 6 F dxy
Vector 147 Occ=0.000000D+00 E= 8.990743D+00
MO Center= -2.2D-06, 2.4D-07, 1.6D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.511953 5 F dxy 164 -0.511952 6 F dxy
21 0.457395 1 F dyy 23 -0.457394 1 F dzz
108 -0.457394 4 F dyy 110 0.457392 4 F dzz
136 -0.420951 5 F dxz 165 0.420950 6 F dxz
137 -0.351607 5 F dyy 139 0.351612 5 F dzz
Vector 148 Occ=0.000000D+00 E= 9.045500D+00
MO Center= 8.9D-07, -7.7D-07, -1.1D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.425532 1 F dyy 23 -0.425534 1 F dzz
108 0.425534 4 F dyy 110 -0.425535 4 F dzz
135 -0.404318 5 F dxy 137 0.406274 5 F dyy
139 -0.406267 5 F dzz 164 -0.404322 6 F dxy
166 0.406272 6 F dyy 168 -0.406267 6 F dzz
Vector 149 Occ=0.000000D+00 E= 9.057437D+00
MO Center= -9.8D-06, 1.3D-05, 1.5D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.862504 1 F dyz 109 -0.862491 4 F dyz
134 0.499567 5 F dxx 163 -0.499576 6 F dxx
28 -0.431022 1 F dyz 115 0.431016 4 F dyz
138 0.406433 5 F dyz 167 -0.406442 6 F dyz
20 0.325119 1 F dxz 107 -0.325119 4 F dxz
Vector 150 Occ=0.000000D+00 E= 9.074147D+00
MO Center= -6.2D-07, 2.9D-06, 3.5D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.954574 1 F dyz 109 -0.954573 4 F dyz
39 -0.887681 2 C s 68 0.887680 3 C s
35 0.647534 2 C s 53 0.648710 2 C dxx
64 -0.647535 3 C s 82 -0.648709 3 C dxx
138 -0.530963 5 F dyz 167 0.530962 6 F dyz
Vector 151 Occ=0.000000D+00 E= 9.079064D+00
MO Center= 9.8D-06, -1.3D-05, -1.6D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.901017 2 C px 69 -0.901021 3 C px
22 0.872019 1 F dyz 109 0.872031 4 F dyz
10 0.565196 1 F s 97 0.565198 4 F s
126 -0.565221 5 F s 155 -0.565220 6 F s
134 -0.492503 5 F dxx 163 -0.492495 6 F dxx
Vector 152 Occ=0.000000D+00 E= 9.103598D+00
MO Center= 2.6D-06, -2.3D-06, -3.0D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.941251 1 F dyz 109 0.941254 4 F dyz
35 -0.729441 2 C s 64 -0.729439 3 C s
138 0.526456 5 F dyz 167 0.526455 6 F dyz
28 -0.490624 1 F dyz 115 -0.490626 4 F dyz
39 -0.470812 2 C s 68 -0.470819 3 C s
Vector 153 Occ=0.000000D+00 E= 9.148542D+00
MO Center= -2.6D-07, 5.8D-08, -4.7D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.705164 1 F dxy 106 0.705177 4 F dxy
20 -0.579832 1 F dxz 107 -0.579815 4 F dxz
137 0.480481 5 F dyy 139 -0.480470 5 F dzz
166 0.480478 6 F dyy 168 -0.480477 6 F dzz
25 -0.389222 1 F dxy 112 -0.389229 4 F dxy
Vector 154 Occ=0.000000D+00 E= 9.162811D+00
MO Center= -8.0D-07, -9.5D-07, -9.0D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.685323 1 F dxz 107 -0.685340 4 F dxz
138 -0.611392 5 F dyz 167 0.611396 6 F dyz
19 0.563529 1 F dxy 106 -0.563509 4 F dxy
136 0.508516 5 F dxz 165 -0.508517 6 F dxz
22 -0.416865 1 F dyz 109 0.416860 4 F dyz
Vector 155 Occ=0.000000D+00 E= 9.212832D+00
MO Center= -3.6D-06, 4.6D-06, 5.4D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.732391 1 F dxy 106 -0.732390 4 F dxy
20 -0.602223 1 F dxz 107 0.602217 4 F dxz
135 0.561954 5 F dxy 164 -0.561956 6 F dxy
136 -0.462080 5 F dxz 165 0.462085 6 F dxz
25 -0.425779 1 F dxy 112 0.425778 4 F dxy
Vector 156 Occ=0.000000D+00 E= 9.262938D+00
MO Center= 3.9D-06, -4.6D-06, -5.8D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.681300 1 F dxy 106 0.681306 4 F dxy
135 -0.649122 5 F dxy 164 -0.649117 6 F dxy
20 -0.560215 1 F dxz 107 -0.560217 4 F dxz
136 0.533750 5 F dxz 165 0.533750 6 F dxz
25 -0.411722 1 F dxy 112 -0.411725 4 F dxy
Vector 157 Occ=0.000000D+00 E= 9.350021D+00
MO Center= 6.3D-07, 2.1D-07, 5.9D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.727349 1 F dxy 106 -0.727353 4 F dxy
20 -0.598078 1 F dxz 107 0.598072 4 F dxz
137 -0.483835 5 F dyy 139 0.483835 5 F dzz
166 0.483837 6 F dyy 168 -0.483835 6 F dzz
25 -0.473014 1 F dxy 112 0.473017 4 F dxy
Vector 158 Occ=0.000000D+00 E= 9.511848D+00
MO Center= 1.6D-07, 6.6D-07, 7.1D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.310424 2 C dxx 82 1.310425 3 C dxx
57 -1.285743 2 C dyz 86 -1.285741 3 C dyz
55 -1.168813 2 C dxz 84 -1.168815 3 C dxz
40 1.088188 2 C px 69 -1.088188 3 C px
54 -0.961068 2 C dxy 83 -0.961068 3 C dxy
Vector 159 Occ=0.000000D+00 E= 9.600274D+00
MO Center= -4.5D-06, 4.5D-06, 5.2D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.765403 1 F dxz 107 0.765399 4 F dxz
55 -0.760163 2 C dxz 84 -0.760160 3 C dxz
19 0.629371 1 F dxy 106 0.629365 4 F dxy
54 -0.625065 2 C dxy 83 -0.625055 3 C dxy
26 -0.587408 1 F dxz 39 0.586406 2 C s
Vector 160 Occ=0.000000D+00 E= 9.655124D+00
MO Center= 1.8D-07, 2.8D-07, 1.9D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.952681 1 F s 97 -0.952682 4 F s
126 0.953230 5 F s 155 -0.953231 6 F s
36 0.674031 2 C px 65 0.674031 3 C px
138 -0.654806 5 F dyz 167 0.654806 6 F dyz
11 0.611162 1 F px 98 0.611162 4 F px
Vector 161 Occ=0.000000D+00 E= 9.656166D+00
MO Center= 3.6D-06, -4.2D-06, -5.2D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.528994 2 C s 72 -1.528993 3 C s
55 -1.078624 2 C dxz 84 1.078628 3 C dxz
39 -0.961918 2 C s 68 0.961912 3 C s
54 -0.886920 2 C dxy 83 0.886924 3 C dxy
35 0.832133 2 C s 64 -0.832130 3 C s
Vector 162 Occ=0.000000D+00 E= 9.787708D+00
MO Center= 1.4D-06, -8.7D-07, -1.3D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.459556 1 F s 97 1.459559 4 F s
126 1.459567 5 F s 155 1.459566 6 F s
11 0.790601 1 F px 98 -0.790603 4 F px
53 -0.757046 2 C dxx 82 -0.757048 3 C dxx
58 -0.681887 2 C dzz 87 -0.681889 3 C dzz
Vector 163 Occ=0.000000D+00 E= 9.831209D+00
MO Center= 7.0D-08, -5.5D-07, -8.3D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.818334 1 F s 97 1.818335 4 F s
126 -1.818331 5 F s 155 -1.818329 6 F s
40 1.083917 2 C px 69 -1.083918 3 C px
11 1.003276 1 F px 98 -1.003276 4 F px
53 -0.967761 2 C dxx 82 -0.967761 3 C dxx
Vector 164 Occ=0.000000D+00 E= 9.927899D+00
MO Center= 3.0D-07, 6.4D-07, 6.2D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.621021 2 C s 68 -3.621019 3 C s
10 2.575918 1 F s 97 -2.575919 4 F s
126 -2.575931 5 F s 155 2.575933 6 F s
53 -2.408129 2 C dxx 82 2.408130 3 C dxx
43 2.114117 2 C s 72 -2.114117 3 C s
Vector 165 Occ=0.000000D+00 E= 2.275014D+01
MO Center= -7.5D-07, -2.4D-07, -4.6D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.249531 1 F s 93 -4.249527 4 F s
122 4.249329 5 F s 151 -4.249326 6 F s
10 2.525941 1 F s 97 -2.525938 4 F s
126 2.525810 5 F s 155 -2.525808 6 F s
18 -1.675261 1 F dxx 21 -1.675832 1 F dyy
Vector 166 Occ=0.000000D+00 E= 2.280943D+01
MO Center= 6.5D-07, 7.7D-07, 8.2D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.236366 1 F s 93 4.236367 4 F s
122 4.236579 5 F s 151 4.236585 6 F s
10 2.837511 1 F s 97 2.837513 4 F s
126 2.837677 5 F s 155 2.837681 6 F s
18 -1.677222 1 F dxx 21 -1.679492 1 F dyy
Vector 167 Occ=0.000000D+00 E= 2.303687D+01
MO Center= 2.1D-06, 9.2D-08, -8.5D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.219114 2 C s 72 -5.219114 3 C s
6 4.249538 1 F s 93 -4.249547 4 F s
122 -4.249740 5 F s 151 4.249744 6 F s
10 2.840559 1 F s 97 -2.840565 4 F s
126 -2.840684 5 F s 155 2.840686 6 F s
Vector 168 Occ=0.000000D+00 E= 2.310314D+01
MO Center= -1.3D-06, -5.8D-07, -9.0D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.154025 1 F s 93 4.154019 4 F s
122 -4.153806 5 F s 151 -4.153799 6 F s
10 3.265920 1 F s 97 3.265916 4 F s
126 -3.265775 5 F s 155 -3.265771 6 F s
18 -1.693423 1 F dxx 21 -1.686168 1 F dyy
Vector 169 Occ=0.000000D+00 E= 3.444545D+01
MO Center= 3.4D-07, 5.5D-07, -4.9D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.047955 2 C s 68 5.047959 3 C s
35 4.129083 2 C s 64 4.129083 3 C s
31 -3.135068 2 C s 60 -3.135068 3 C s
50 -1.895099 2 C dyy 58 -1.900496 2 C dzz
87 -1.900497 3 C dzz 52 -1.889851 2 C dzz
Vector 170 Occ=0.000000D+00 E= 3.598401D+01
MO Center= 1.7D-07, 7.6D-07, -2.8D-07, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.865351 2 C s 68 -10.865351 3 C s
31 -3.288181 2 C s 60 3.288180 3 C s
35 3.110264 2 C s 64 -3.110263 3 C s
53 -3.041092 2 C dxx 82 3.041092 3 C dxx
56 -2.667914 2 C dyy 85 2.667913 3 C dyy
Vector 171 Occ=0.000000D+00 E= 8.441662D+01
MO Center= -7.0D-07, -8.9D-07, -1.2D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.581332 1 F s 93 -2.581330 4 F s
122 2.581312 5 F s 151 -2.581307 6 F s
10 2.104044 1 F s 97 -2.104042 4 F s
126 2.104023 5 F s 155 -2.104019 6 F s
2 -2.078653 1 F s 89 2.078651 4 F s
Vector 172 Occ=0.000000D+00 E= 8.467236D+01
MO Center= 2.6D-07, 1.8D-06, 2.1D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.581681 1 F s 93 2.581680 4 F s
122 2.581690 5 F s 151 2.581698 6 F s
10 2.437621 1 F s 97 2.437621 4 F s
126 2.437635 5 F s 155 2.437641 6 F s
2 -2.088088 1 F s 89 -2.088087 4 F s
Vector 173 Occ=0.000000D+00 E= 8.534366D+01
MO Center= 2.6D-06, -8.8D-07, -1.2D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.958077 2 C s 72 -4.958077 3 C s
6 2.642148 1 F s 93 -2.642156 4 F s
122 -2.642175 5 F s 151 2.642174 6 F s
10 2.527426 1 F s 97 -2.527434 4 F s
126 -2.527451 5 F s 155 2.527450 6 F s
Vector 174 Occ=0.000000D+00 E= 8.562044D+01
MO Center= -1.4D-06, 4.0D-09, -1.9D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.842139 1 F s 97 2.842135 4 F s
126 -2.842126 5 F s 155 -2.842125 6 F s
6 2.579286 1 F s 93 2.579281 4 F s
122 -2.579269 5 F s 151 -2.579267 6 F s
2 -2.121429 1 F s 89 -2.121425 4 F s
center of mass
--------------
x = 0.00000038 y = 0.00000029 z = -0.00000036
moments of inertia (a.u.)
------------------
502.763934307223 63.582409848834 77.326025365182
63.582409848834 687.122925704871 -246.644394794023
77.326025365182 -246.644394794023 589.974875264109
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 0.000001 -0.000009 -0.000009 0.000018
1 0 1 0 0.000000 -0.000007 -0.000007 0.000014
1 0 0 1 -0.000000 0.000008 0.000008 -0.000017
2 2 0 0 -24.260295 -103.958128 -103.958128 183.655961
2 1 1 0 -0.026404 15.182176 15.182176 -30.390756
2 1 0 1 -0.032110 18.463870 18.463870 -36.959850
2 0 2 0 -22.897046 -59.634667 -59.634667 96.372289
2 0 1 1 -1.081469 -59.142200 -59.142200 117.202931
2 0 0 2 -23.323008 -82.929537 -82.929537 142.536067
Line search:
step= 1.00 grad=-2.8D-04 hess= 1.7D-04 energy= -475.683712 mode=downhill
new step= 0.83 predicted energy= -475.683717
--------
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 F 9.0000 -1.64746161 0.41302431 0.50230296
2 C 6.0000 -0.33034111 0.36339986 0.44194867
3 C 6.0000 0.33034172 -0.36339850 -0.44194954
4 F 9.0000 1.64746222 -0.41302762 -0.50230111
5 F 9.0000 -0.26054976 -1.11267536 -1.35317955
6 F 9.0000 0.26054980 1.11267856 1.35317732
Atomic Mass
-----------
F 18.998400
C 12.000000
Effective nuclear repulsion energy (a.u.) 244.2233792539
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000178085 0.0000135198 -0.0000162912
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 174
number of shells: 66
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.
--- ---------- --------- --------- ---------
F 0.50 49 11.0 434
C 0.70 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 294
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=C2F4 charge=0 mult=1 machinejob:emslcs01
Time after variat. SCF: 272.0
Time prior to 1st pass: 272.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.19 62190974
Stack Space remaining (MW): 62.26 62258132
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -475.6837127769 -7.20D+02 4.77D-05 2.85D-05 273.5
d= 0,ls=0.0,diis 2 -475.6837161550 -3.38D-06 7.65D-06 3.76D-06 275.0
d= 0,ls=0.0,diis 3 -475.6837159065 2.49D-07 4.63D-06 7.52D-06 276.5
Total DFT energy = -475.683715906456
One electron energy = -1144.072312019934
Coulomb energy = 476.847363658128
Exchange-Corr. energy = -52.682146798555
Nuclear repulsion energy = 244.223379253904
Numeric. integr. density = 47.999998847948
Total iterative time = 4.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.475558D+01
MO Center= 4.6D-03, 9.0D-04, 1.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.277923 5 F s 146 -0.278872 6 F s
88 0.270977 4 F s 1 0.269562 1 F s
118 -0.236466 5 F s 147 -0.237273 6 F s
89 0.230553 4 F s 2 0.229349 1 F s
Vector 2 Occ=2.000000D+00 E=-2.475557D+01
MO Center= -2.7D-03, -3.1D-03, -3.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.305445 5 F s 146 -0.303871 6 F s
118 0.259934 5 F s 147 -0.258595 6 F s
1 -0.240619 1 F s 88 0.239913 4 F s
2 -0.204748 1 F s 89 0.204147 4 F s
43 -0.025383 2 C s 72 0.025385 3 C s
Vector 3 Occ=2.000000D+00 E=-2.475557D+01
MO Center= 1.6D-02, 5.0D-03, 6.0D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.306693 4 F s 1 0.302573 1 F s
89 -0.261076 4 F s 2 0.257570 1 F s
146 -0.242608 6 F s 117 0.237880 5 F s
147 -0.206542 6 F s 118 0.202517 5 F s
Vector 4 Occ=2.000000D+00 E=-2.475557D+01
MO Center= -1.8D-02, -2.8D-03, -3.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.281011 1 F s 88 0.275739 4 F s
117 0.271946 5 F s 146 0.268539 6 F s
2 0.239195 1 F s 89 0.234707 4 F s
118 0.231482 5 F s 147 0.228582 6 F s
Vector 5 Occ=2.000000D+00 E=-1.037516D+01
MO Center= 1.3D-05, -1.4D-05, -1.8D-05, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.399637 2 C s 59 0.399653 3 C s
31 0.320645 2 C s 60 0.320658 3 C s
39 0.037878 2 C s 68 0.037880 3 C s
Vector 6 Occ=2.000000D+00 E=-1.037423D+01
MO Center= -1.3D-05, 1.5D-05, 1.7D-05, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.399841 2 C s 59 -0.399825 3 C s
31 0.320300 2 C s 60 -0.320287 3 C s
39 0.071904 2 C s 68 -0.071902 3 C s
Vector 7 Occ=2.000000D+00 E=-1.329553D+00
MO Center= -1.2D-06, 2.3D-06, 2.6D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266710 1 F s 93 0.266709 4 F s
122 0.266712 5 F s 151 0.266713 6 F s
10 0.187084 1 F s 97 0.187084 4 F s
126 0.187087 5 F s 155 0.187087 6 F s
35 0.130854 2 C s 64 0.130854 3 C s
Vector 8 Occ=2.000000D+00 E=-1.315572D+00
MO Center= 3.0D-06, -1.7D-06, -2.3D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.275271 1 F s 93 -0.275272 4 F s
122 -0.275277 5 F s 151 0.275276 6 F s
10 0.197078 1 F s 97 -0.197079 4 F s
126 -0.197082 5 F s 155 0.197081 6 F s
39 0.111841 2 C s 68 -0.111841 3 C s
Vector 9 Occ=2.000000D+00 E=-1.272869D+00
MO Center= -2.8D-06, 2.7D-06, 3.0D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.292214 1 F s 93 -0.292213 4 F s
122 0.292208 5 F s 151 -0.292209 6 F s
10 0.193311 1 F s 97 -0.193310 4 F s
126 0.193305 5 F s 155 -0.193306 6 F s
2 -0.095927 1 F s 89 0.095927 4 F s
Vector 10 Occ=2.000000D+00 E=-1.262136D+00
MO Center= 1.8D-06, -3.1D-06, -3.9D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.294831 1 F s 93 0.294831 4 F s
122 -0.294829 5 F s 151 -0.294827 6 F s
10 0.218568 1 F s 97 0.218569 4 F s
126 -0.218567 5 F s 155 -0.218566 6 F s
2 -0.097864 1 F s 89 -0.097865 4 F s
Vector 11 Occ=2.000000D+00 E=-8.274093D-01
MO Center= 1.8D-07, 5.0D-07, -3.3D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.341348 2 C s 64 0.341348 3 C s
39 0.126583 2 C s 68 0.126583 3 C s
6 -0.123584 1 F s 93 -0.123584 4 F s
122 -0.123584 5 F s 151 -0.123584 6 F s
31 -0.118422 2 C s 60 -0.118422 3 C s
Vector 12 Occ=2.000000D+00 E=-6.849578D-01
MO Center= 4.1D-07, 4.8D-07, 4.0D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.219522 2 C s 64 -0.219522 3 C s
7 0.173201 1 F px 94 0.173201 4 F px
43 -0.155391 2 C s 72 0.155391 3 C s
10 -0.141457 1 F s 97 0.141458 4 F s
126 0.141458 5 F s 155 -0.141458 6 F s
Vector 13 Occ=2.000000D+00 E=-6.416230D-01
MO Center= 2.8D-06, 8.3D-07, 6.4D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.155241 5 F px 152 -0.155241 6 F px
7 0.152240 1 F px 94 -0.152241 4 F px
38 0.126255 2 C pz 67 -0.126255 3 C pz
127 0.117681 5 F px 156 -0.117681 6 F px
11 0.111603 1 F px 98 -0.111604 4 F px
Vector 14 Occ=2.000000D+00 E=-6.338910D-01
MO Center= -2.5D-06, -1.2D-07, -3.6D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.174303 1 F px 94 0.174302 4 F px
36 -0.145953 2 C px 65 -0.145952 3 C px
125 0.142731 5 F pz 154 0.142730 6 F pz
11 0.128291 1 F px 98 0.128290 4 F px
3 0.120516 1 F px 90 0.120516 4 F px
Vector 15 Occ=2.000000D+00 E=-5.906833D-01
MO Center= 4.0D-07, -6.8D-07, -9.2D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.201484 1 F px 94 -0.201484 4 F px
11 0.154142 1 F px 98 -0.154142 4 F px
125 -0.154467 5 F pz 154 0.154468 6 F pz
3 0.139455 1 F px 90 -0.139455 4 F px
36 -0.128448 2 C px 65 0.128448 3 C px
Vector 16 Occ=2.000000D+00 E=-5.769548D-01
MO Center= -4.6D-09, 8.5D-07, 4.3D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.137247 1 F py 95 0.137247 4 F py
124 0.137247 5 F py 153 0.137249 6 F py
37 0.131052 2 C py 66 0.131053 3 C py
12 0.115318 1 F py 99 0.115318 4 F py
128 0.115318 5 F py 157 0.115319 6 F py
Vector 17 Occ=2.000000D+00 E=-5.340276D-01
MO Center= 1.4D-06, -1.2D-07, -4.3D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.162571 1 F py 95 -0.162572 4 F py
124 -0.162573 5 F py 153 0.162573 6 F py
12 0.137596 1 F py 99 -0.137596 4 F py
128 -0.137597 5 F py 157 0.137597 6 F py
9 -0.133677 1 F pz 96 0.133677 4 F pz
Vector 18 Occ=2.000000D+00 E=-5.074430D-01
MO Center= 1.1D-06, 3.0D-07, 2.6D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.344265 2 C s 72 -0.344265 3 C s
123 0.178826 5 F px 152 0.178826 6 F px
9 -0.173214 1 F pz 96 -0.173214 4 F pz
127 0.155243 5 F px 156 0.155243 6 F px
13 -0.144086 1 F pz 100 -0.144087 4 F pz
Vector 19 Occ=2.000000D+00 E=-4.850786D-01
MO Center= -2.0D-06, 2.1D-06, 2.5D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179042 1 F py 95 -0.179042 4 F py
124 0.179040 5 F py 153 -0.179040 6 F py
12 0.152540 1 F py 99 -0.152539 4 F py
128 0.152537 5 F py 157 -0.152538 6 F py
9 -0.147221 1 F pz 96 0.147220 4 F pz
Vector 20 Occ=2.000000D+00 E=-4.787578D-01
MO Center= 1.4D-06, -2.5D-06, -3.2D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181218 1 F py 95 0.181219 4 F py
124 -0.181219 5 F py 153 -0.181219 6 F py
12 0.154535 1 F py 99 0.154536 4 F py
128 -0.154536 5 F py 157 -0.154536 6 F py
9 -0.149014 1 F pz 96 -0.149013 4 F pz
Vector 21 Occ=2.000000D+00 E=-4.752019D-01
MO Center= -1.3D-06, 6.3D-07, 5.3D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.233230 5 F px 152 0.233230 6 F px
127 0.199068 5 F px 156 0.199068 6 F px
9 0.165429 1 F pz 96 0.165429 4 F pz
119 0.162109 5 F px 148 0.162109 6 F px
13 0.147375 1 F pz 100 0.147374 4 F pz
Vector 22 Occ=2.000000D+00 E=-4.711997D-01
MO Center= 7.6D-07, 2.6D-07, 4.0D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.154313 1 F pz 96 -0.154314 4 F pz
125 -0.133970 5 F pz 154 0.133971 6 F pz
13 0.132804 1 F pz 100 -0.132805 4 F pz
123 0.130552 5 F px 152 -0.130553 6 F px
8 0.126887 1 F py 95 -0.126886 4 F py
Vector 23 Occ=2.000000D+00 E=-4.554735D-01
MO Center= -1.5D-07, -1.3D-06, -1.6D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.233495 5 F px 152 -0.233494 6 F px
127 0.189462 5 F px 156 -0.189462 6 F px
9 -0.181012 1 F pz 96 0.181012 4 F pz
119 0.162683 5 F px 148 -0.162683 6 F px
13 -0.152493 1 F pz 100 0.152493 4 F pz
Vector 24 Occ=2.000000D+00 E=-2.786216D-01
MO Center= 2.7D-07, 6.2D-07, -5.6D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213357 2 C py 66 0.213357 3 C py
41 0.182212 2 C py 70 0.182212 3 C py
38 -0.175437 2 C pz 67 -0.175437 3 C pz
42 -0.149828 2 C pz 71 -0.149828 3 C pz
33 0.140516 2 C py 62 0.140516 3 C py
Vector 25 Occ=0.000000D+00 E=-7.033704D-03
MO Center= 1.1D-06, 9.3D-07, -9.7D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.089237 2 C s 72 1.089235 3 C s
14 -0.568738 1 F s 101 -0.568738 4 F s
130 -0.568739 5 F s 159 -0.568740 6 F s
39 0.564549 2 C s 68 0.564550 3 C s
46 0.221704 2 C pz 75 -0.221704 3 C pz
Vector 26 Occ=0.000000D+00 E= 8.681479D-03
MO Center= 2.5D-07, 5.2D-06, -4.1D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.460226 2 C py 70 -0.460233 3 C py
42 -0.378427 2 C pz 71 0.378420 3 C pz
37 0.284495 2 C py 66 -0.284500 3 C py
38 -0.233935 2 C pz 67 0.233929 3 C pz
45 0.217664 2 C py 74 -0.217663 3 C py
Vector 27 Occ=0.000000D+00 E= 1.832164D-02
MO Center= -3.7D-07, 5.0D-07, -1.0D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.524977 1 F s 101 -0.524976 4 F s
130 0.524968 5 F s 159 -0.524967 6 F s
44 0.493030 2 C px 73 0.493030 3 C px
40 0.385150 2 C px 69 0.385150 3 C px
46 0.219869 2 C pz 75 0.219885 3 C pz
Vector 28 Occ=0.000000D+00 E= 2.498144D-02
MO Center= 3.8D-07, -2.9D-06, 3.1D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.385926 2 C s 72 -6.385926 3 C s
46 -1.750837 2 C pz 75 -1.750833 3 C pz
45 -1.439648 2 C py 74 -1.439652 3 C py
44 1.308685 2 C px 73 1.308686 3 C px
39 -0.939538 2 C s 68 0.939539 3 C s
Vector 29 Occ=0.000000D+00 E= 5.013515D-02
MO Center= 3.3D-07, 8.2D-07, -2.3D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.523108 2 C py 74 0.523107 3 C py
46 -0.430159 2 C pz 75 -0.430159 3 C pz
41 -0.117467 2 C py 70 -0.117468 3 C py
42 0.096590 2 C pz 71 0.096589 3 C pz
16 -0.059888 1 F py 103 -0.059888 4 F py
Vector 30 Occ=0.000000D+00 E= 8.217567D-02
MO Center= 4.1D-07, 7.4D-07, -8.4D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.466437 2 C pz 75 -1.466437 3 C pz
45 1.205790 2 C py 74 -1.205790 3 C py
44 -1.095975 2 C px 73 1.095975 3 C px
39 0.805279 2 C s 68 0.805280 3 C s
43 0.210070 2 C s 72 0.210072 3 C s
Vector 31 Occ=0.000000D+00 E= 8.375893D-02
MO Center= -2.0D-06, 3.2D-06, 2.2D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.945090 2 C px 73 -2.945087 3 C px
46 1.313293 2 C pz 75 -1.313293 3 C pz
45 1.079880 2 C py 74 -1.079878 3 C py
14 1.064975 1 F s 101 1.064972 4 F s
130 -1.064975 5 F s 159 -1.064978 6 F s
Vector 32 Occ=0.000000D+00 E= 8.620467D-02
MO Center= 2.9D-06, -1.4D-06, -3.4D-06, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.697530 2 C px 73 0.697543 3 C px
14 0.670677 1 F s 101 -0.670682 4 F s
130 0.670691 5 F s 159 -0.670687 6 F s
46 0.311035 2 C pz 75 0.310999 3 C pz
10 -0.284714 1 F s 97 0.284714 4 F s
Vector 33 Occ=0.000000D+00 E= 9.185514D-02
MO Center= 3.6D-07, 9.1D-07, -7.8D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.975834 2 C py 74 -1.975810 3 C py
46 -1.624628 2 C pz 75 1.624657 3 C pz
41 -0.130908 2 C py 70 0.130907 3 C py
16 -0.122646 1 F py 103 0.122644 4 F py
132 0.122644 5 F py 161 -0.122644 6 F py
Vector 34 Occ=0.000000D+00 E= 1.065956D-01
MO Center= 3.7D-07, -3.4D-07, 2.7D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.318422 2 C s 72 -34.318422 3 C s
46 -6.328116 2 C pz 75 -6.328111 3 C pz
45 -5.203383 2 C py 74 -5.203388 3 C py
44 4.730035 2 C px 73 4.730036 3 C px
39 1.042400 2 C s 68 -1.042400 3 C s
Vector 35 Occ=0.000000D+00 E= 1.753470D-01
MO Center= 2.8D-06, -2.8D-06, -3.4D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.951886 2 C s 68 2.951901 3 C s
43 -0.982300 2 C s 72 -0.982625 3 C s
10 -0.600871 1 F s 97 -0.600876 4 F s
126 -0.600871 5 F s 155 -0.600867 6 F s
15 -0.541692 1 F px 102 0.541692 4 F px
Vector 36 Occ=0.000000D+00 E= 1.810686D-01
MO Center= -1.7D-06, 2.8D-06, 3.2D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.739099 2 C s 72 -40.739092 3 C s
46 -6.716030 2 C pz 75 -6.716031 3 C pz
45 -5.522355 2 C py 74 -5.522352 3 C py
44 5.019993 2 C px 73 5.019992 3 C px
39 -2.253595 2 C s 68 2.253573 3 C s
Vector 37 Occ=0.000000D+00 E= 1.904987D-01
MO Center= -1.5D-06, 5.6D-07, 8.5D-07, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.675381 2 C s 68 -0.675382 3 C s
15 0.630515 1 F px 102 -0.630512 4 F px
131 0.573208 5 F px 160 -0.573208 6 F px
14 0.396780 1 F s 101 0.396774 4 F s
130 0.396765 5 F s 159 0.396768 6 F s
Vector 38 Occ=0.000000D+00 E= 2.003550D-01
MO Center= -2.8D-07, 8.3D-08, -3.0D-07, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.545390 1 F py 103 -0.545387 4 F py
132 0.545387 5 F py 161 -0.545394 6 F py
17 -0.448453 1 F pz 104 0.448456 4 F pz
133 -0.448455 5 F pz 162 0.448447 6 F pz
12 -0.181095 1 F py 99 0.181095 4 F py
Vector 39 Occ=0.000000D+00 E= 2.224361D-01
MO Center= 5.7D-07, -1.5D-06, -2.4D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.901895 2 C s 68 -4.901895 3 C s
14 -2.379441 1 F s 101 2.379442 4 F s
130 2.379440 5 F s 159 -2.379441 6 F s
42 1.778688 2 C pz 71 1.778686 3 C pz
15 -1.698785 1 F px 102 -1.698786 4 F px
Vector 40 Occ=0.000000D+00 E= 2.345741D-01
MO Center= 2.3D-06, -5.0D-08, 1.3D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.321108 1 F s 101 -1.321116 4 F s
130 1.321114 5 F s 159 -1.321122 6 F s
15 1.081579 1 F px 102 1.081583 4 F px
40 1.062965 2 C px 69 1.062967 3 C px
133 0.939326 5 F pz 162 0.939328 6 F pz
Vector 41 Occ=0.000000D+00 E= 2.729559D-01
MO Center= -1.2D-06, 3.0D-06, -3.9D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.089857 2 C s 68 5.089857 3 C s
14 -3.126838 1 F s 101 -3.126837 4 F s
130 -3.126817 5 F s 159 -3.126814 6 F s
43 1.517827 2 C s 72 1.517835 3 C s
15 -0.958969 1 F px 102 0.958967 4 F px
Vector 42 Occ=0.000000D+00 E= 2.791117D-01
MO Center= 3.8D-07, 1.6D-06, -1.5D-06, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.712356 1 F py 103 0.712359 4 F py
132 -0.712390 5 F py 161 -0.712358 6 F py
17 -0.585752 1 F pz 104 -0.585750 4 F pz
133 0.585744 5 F pz 162 0.585783 6 F pz
12 -0.189571 1 F py 99 -0.189570 4 F py
Vector 43 Occ=0.000000D+00 E= 2.877576D-01
MO Center= 3.8D-07, -4.0D-06, 3.6D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.804305 1 F py 103 0.804308 4 F py
132 0.804285 5 F py 161 0.804301 6 F py
17 -0.661358 1 F pz 104 -0.661354 4 F pz
133 -0.661354 5 F pz 162 -0.661335 6 F pz
45 -0.629289 2 C py 74 -0.629279 3 C py
Vector 44 Occ=0.000000D+00 E= 2.986383D-01
MO Center= -7.0D-07, 1.6D-06, -3.8D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.588350 2 C s 72 -12.588350 3 C s
46 -3.205905 2 C pz 75 -3.205906 3 C pz
45 -2.636105 2 C py 74 -2.636104 3 C py
44 2.396275 2 C px 73 2.396273 3 C px
39 2.119508 2 C s 68 -2.119509 3 C s
Vector 45 Occ=0.000000D+00 E= 3.028878D-01
MO Center= 2.8D-07, 1.0D-06, 6.4D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.395533 5 F px 160 1.395534 6 F px
15 1.221735 1 F px 102 1.221733 4 F px
44 -1.048684 2 C px 73 -1.048681 3 C px
17 0.699820 1 F pz 104 0.699814 4 F pz
16 0.575439 1 F py 103 0.575446 4 F py
Vector 46 Occ=0.000000D+00 E= 3.165679D-01
MO Center= 8.6D-07, -4.2D-07, 2.0D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.770647 2 C px 73 -3.770653 3 C px
15 -1.876526 1 F px 102 1.876528 4 F px
46 1.681512 2 C pz 75 -1.681500 3 C pz
40 -1.673018 2 C px 69 1.673019 3 C px
133 1.405060 5 F pz 162 -1.405062 6 F pz
Vector 47 Occ=0.000000D+00 E= 3.327999D-01
MO Center= -3.4D-07, -3.0D-07, -1.3D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.753244 2 C pz 75 -1.753247 3 C pz
45 1.441612 2 C py 74 -1.441613 3 C py
44 -1.310457 2 C px 73 1.310457 3 C px
133 0.930134 5 F pz 162 -0.930137 6 F pz
39 -0.837146 2 C s 68 -0.837146 3 C s
Vector 48 Occ=0.000000D+00 E= 3.375658D-01
MO Center= -1.8D-08, -1.3D-06, 7.4D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.367674 2 C py 74 -2.367660 3 C py
46 -1.946819 2 C pz 75 1.946836 3 C pz
16 -1.031611 1 F py 103 1.031616 4 F py
132 1.031625 5 F py 161 -1.031607 6 F py
17 0.848256 1 F pz 104 -0.848249 4 F pz
Vector 49 Occ=0.000000D+00 E= 3.386370D-01
MO Center= -4.3D-08, 6.3D-07, 7.3D-08, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.441888 1 F s 101 -3.441886 4 F s
130 3.441882 5 F s 159 -3.441885 6 F s
10 -1.051128 1 F s 15 1.046743 1 F px
97 1.051128 4 F s 102 1.046740 4 F px
126 -1.051117 5 F s 155 1.051117 6 F s
Vector 50 Occ=0.000000D+00 E= 3.541267D-01
MO Center= 9.9D-07, -2.4D-07, -4.0D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.548621 5 F px 160 -1.548620 6 F px
17 -1.073433 1 F pz 104 1.073435 4 F pz
16 -0.882651 1 F py 103 0.882651 4 F py
44 0.703531 2 C px 73 -0.703524 3 C px
15 -0.690182 1 F px 102 0.690182 4 F px
Vector 51 Occ=0.000000D+00 E= 3.981566D-01
MO Center= 7.6D-07, -1.3D-06, 8.4D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.568596 1 F s 101 5.568598 4 F s
130 -5.568583 5 F s 159 -5.568585 6 F s
40 3.076175 2 C px 69 -3.076176 3 C px
15 2.436469 1 F px 102 -2.436470 4 F px
133 -1.759039 5 F pz 162 1.759037 6 F pz
Vector 52 Occ=0.000000D+00 E= 4.211094D-01
MO Center= 4.2D-07, 2.6D-06, -2.3D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.700030 2 C s 68 10.700042 3 C s
35 -3.481009 2 C s 64 -3.481012 3 C s
14 -1.959077 1 F s 101 -1.959080 4 F s
130 -1.959209 5 F s 159 -1.959207 6 F s
53 -1.855531 2 C dxx 82 -1.855532 3 C dxx
Vector 53 Occ=0.000000D+00 E= 4.321633D-01
MO Center= 4.9D-06, 1.9D-06, 1.5D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.691975 2 C s 72 -31.691975 3 C s
39 11.811462 2 C s 68 -11.811460 3 C s
46 -5.508147 2 C pz 75 -5.508167 3 C pz
45 -4.529149 2 C py 74 -4.529165 3 C py
44 4.117173 2 C px 73 4.117131 3 C px
Vector 54 Occ=0.000000D+00 E= 4.390595D-01
MO Center= -5.8D-06, -1.3D-06, -2.9D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.796641 2 C px 73 -1.796751 3 C px
14 1.558378 1 F s 101 1.558301 4 F s
130 -1.558295 5 F s 159 -1.558219 6 F s
40 1.118921 2 C px 69 -1.118960 3 C px
46 0.801304 2 C pz 75 -0.801157 3 C pz
Vector 55 Occ=0.000000D+00 E= 4.655152D-01
MO Center= 6.3D-07, 6.6D-07, -1.4D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.052247 2 C s 72 -31.052247 3 C s
46 -5.157399 2 C pz 75 -5.157402 3 C pz
39 -5.051748 2 C s 68 5.051751 3 C s
45 -4.240743 2 C py 74 -4.240745 3 C py
44 3.854976 2 C px 73 3.854970 3 C px
Vector 56 Occ=0.000000D+00 E= 4.925987D-01
MO Center= 5.1D-07, -1.4D-06, 1.2D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.933398 2 C py 70 0.933393 3 C py
42 -0.767509 2 C pz 71 -0.767516 3 C pz
37 -0.463750 2 C py 66 -0.463750 3 C py
38 0.381325 2 C pz 67 0.381325 3 C pz
16 -0.225150 1 F py 103 -0.225146 4 F py
Vector 57 Occ=0.000000D+00 E= 6.029107D-01
MO Center= 2.3D-07, 1.5D-05, -1.3D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 29.641086 2 C s 68 -29.641086 3 C s
35 -7.220939 2 C s 64 7.220938 3 C s
14 -6.101910 1 F s 101 6.101909 4 F s
130 6.101805 5 F s 159 -6.101805 6 F s
53 -3.713563 2 C dxx 82 3.713562 3 C dxx
Vector 58 Occ=0.000000D+00 E= 6.199128D-01
MO Center= 1.7D-07, -1.4D-05, 1.2D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.171023 2 C py 70 -2.171014 3 C py
42 -1.785237 2 C pz 71 1.785248 3 C pz
16 -0.548442 1 F py 103 0.548428 4 F py
132 0.548429 5 F py 161 -0.548473 6 F py
37 -0.483209 2 C py 66 0.483208 3 C py
Vector 59 Occ=0.000000D+00 E= 6.270684D-01
MO Center= -7.1D-08, 3.0D-06, -1.6D-06, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.402387 2 C s 68 7.402362 3 C s
42 2.319517 2 C pz 71 -2.319522 3 C pz
14 -1.948480 1 F s 101 -1.948470 4 F s
130 -1.948459 5 F s 159 -1.948456 6 F s
41 1.907355 2 C py 70 -1.907359 3 C py
Vector 60 Occ=0.000000D+00 E= 6.323930D-01
MO Center= 1.7D-07, 3.2D-06, -2.8D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.832207 2 C dxy 83 0.832205 3 C dxy
55 -0.684296 2 C dxz 84 -0.684299 3 C dxz
56 0.305061 2 C dyy 58 -0.305263 2 C dzz
85 0.305254 3 C dyy 87 -0.305070 3 C dzz
16 0.151037 1 F py 103 -0.151007 4 F py
Vector 61 Occ=0.000000D+00 E= 6.899006D-01
MO Center= 7.7D-07, -1.7D-06, 1.8D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.438766 1 F s 101 -4.438772 4 F s
130 4.439147 5 F s 159 -4.439155 6 F s
40 3.917774 2 C px 69 3.917778 3 C px
15 1.817225 1 F px 102 1.817227 4 F px
42 1.747481 2 C pz 71 1.747493 3 C pz
Vector 62 Occ=0.000000D+00 E= 7.042611D-01
MO Center= 3.2D-07, -8.6D-07, 7.4D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.505419 2 C dyy 58 0.505447 2 C dzz
85 0.505420 3 C dyy 87 -0.505444 3 C dzz
54 0.459579 2 C dxy 83 -0.459576 3 C dxy
55 -0.377668 2 C dxz 84 0.377673 3 C dxz
57 -0.199214 2 C dyz 86 0.199214 3 C dyz
Vector 63 Occ=0.000000D+00 E= 7.131045D-01
MO Center= -5.9D-08, 1.7D-06, -1.0D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.673365 2 C s 68 -15.673371 3 C s
42 -9.010821 2 C pz 71 -9.010813 3 C pz
41 -7.409315 2 C py 70 -7.409321 3 C py
40 6.735424 2 C px 69 6.735428 3 C px
14 3.014868 1 F s 101 -3.014870 4 F s
Vector 64 Occ=0.000000D+00 E= 8.852513D-01
MO Center= -3.0D-07, -4.8D-09, -6.3D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.132374 2 C s 68 10.132367 3 C s
14 -3.191483 1 F s 101 -3.191480 4 F s
130 -3.191349 5 F s 159 -3.191346 6 F s
35 -2.275747 2 C s 64 -2.275747 3 C s
42 1.516021 2 C pz 71 -1.516023 3 C pz
Vector 65 Occ=0.000000D+00 E= 8.957465D-01
MO Center= 3.2D-07, 8.0D-06, -6.2D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.092097 2 C px 69 -11.092099 3 C px
14 7.829108 1 F s 101 7.829106 4 F s
130 -7.829205 5 F s 159 -7.829207 6 F s
42 4.946538 2 C pz 71 -4.946548 3 C pz
41 4.067414 2 C py 70 -4.067387 3 C py
Vector 66 Occ=0.000000D+00 E= 9.739856D-01
MO Center= 6.8D-07, -5.7D-06, 5.1D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.194269 2 C dxy 83 -1.194280 3 C dxy
55 -0.982036 2 C dxz 84 0.982016 3 C dxz
56 0.437909 2 C dyy 58 -0.437950 2 C dzz
85 -0.437949 3 C dyy 87 0.437922 3 C dzz
57 0.172496 2 C dyz 86 -0.172472 3 C dyz
Vector 67 Occ=0.000000D+00 E= 1.044148D+00
MO Center= -2.9D-08, -1.3D-07, -1.3D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.290526 2 C py 70 -1.290507 3 C py
56 -1.248372 2 C dyy 58 1.248284 2 C dzz
85 -1.248375 3 C dyy 87 1.248276 3 C dzz
54 1.134724 2 C dxy 83 1.134721 3 C dxy
42 -1.061235 2 C pz 71 1.061257 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.049531D+00
MO Center= 3.5D-07, 9.8D-07, -5.9D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.055993 2 C s 68 5.055987 3 C s
35 -2.897152 2 C s 64 -2.897150 3 C s
53 -2.149730 2 C dxx 82 -2.149729 3 C dxx
56 -1.618075 2 C dyy 85 -1.618069 3 C dyy
55 -1.559015 2 C dxz 84 -1.559029 3 C dxz
Vector 69 Occ=0.000000D+00 E= 1.099941D+00
MO Center= 2.9D-07, 8.4D-07, -6.9D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.630404 2 C px 69 3.630405 3 C px
14 2.880840 1 F s 101 -2.880841 4 F s
130 2.880859 5 F s 159 -2.880860 6 F s
10 2.581653 1 F s 97 -2.581650 4 F s
126 2.581670 5 F s 155 -2.581669 6 F s
Vector 70 Occ=0.000000D+00 E= 1.233489D+00
MO Center= -6.9D-07, 1.4D-06, 1.4D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.353373 2 C s 68 4.353370 3 C s
14 -1.589250 1 F s 101 -1.589248 4 F s
130 -1.589275 5 F s 159 -1.589280 6 F s
11 -0.950022 1 F px 98 0.950017 4 F px
42 0.815341 2 C pz 71 -0.815335 3 C pz
Vector 71 Occ=0.000000D+00 E= 1.242347D+00
MO Center= 2.9D-06, -7.2D-07, 4.8D-08, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.555526 2 C s 72 -10.555526 3 C s
39 -4.714592 2 C s 68 4.714600 3 C s
46 -2.284104 2 C pz 75 -2.284100 3 C pz
42 -2.214753 2 C pz 71 -2.214745 3 C pz
14 2.149856 1 F s 101 -2.149865 4 F s
Vector 72 Occ=0.000000D+00 E= 1.266770D+00
MO Center= -7.8D-08, -5.3D-07, 1.1D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.696784 1 F py 99 -0.696773 4 F py
128 0.696819 5 F py 157 -0.696799 6 F py
13 -0.572951 1 F pz 100 0.572964 4 F pz
129 -0.572912 5 F pz 158 0.572937 6 F pz
16 -0.337641 1 F py 103 0.337626 4 F py
Vector 73 Occ=0.000000D+00 E= 1.279498D+00
MO Center= 4.6D-07, 1.2D-06, -6.3D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.942954 1 F s 97 -2.942952 4 F s
126 2.942876 5 F s 155 -2.942884 6 F s
14 -2.369455 1 F s 101 2.369458 4 F s
130 -2.369407 5 F s 159 2.369403 6 F s
6 -0.977817 1 F s 93 0.977818 4 F s
Vector 74 Occ=0.000000D+00 E= 1.290927D+00
MO Center= -4.4D-04, -1.6D-04, -2.0D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.277176 2 C dxx 82 -2.277536 3 C dxx
57 2.233812 2 C dyz 86 2.235023 3 C dyz
10 2.212461 1 F s 97 2.215157 4 F s
126 -2.212663 5 F s 155 -2.215343 6 F s
40 2.191240 2 C px 69 -2.193979 3 C px
Vector 75 Occ=0.000000D+00 E= 1.291076D+00
MO Center= 4.4D-04, 1.6D-04, 2.0D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.334173 2 C s 72 -19.334172 3 C s
39 12.621730 2 C s 68 -12.621734 3 C s
42 -4.129204 2 C pz 71 -4.130066 3 C pz
41 -3.395297 2 C py 70 -3.396004 3 C py
46 -3.166117 2 C pz 75 -3.166595 3 C pz
Vector 76 Occ=0.000000D+00 E= 1.303230D+00
MO Center= 2.2D-07, -3.4D-07, -1.7D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.585349 2 C s 68 8.585354 3 C s
10 -2.854179 1 F s 97 -2.854175 4 F s
126 -2.854130 5 F s 155 -2.854127 6 F s
56 -1.818385 2 C dyy 85 -1.818389 3 C dyy
58 -1.797654 2 C dzz 87 -1.797658 3 C dzz
Vector 77 Occ=0.000000D+00 E= 1.317727D+00
MO Center= 4.8D-07, -1.3D-06, 2.2D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.808569 1 F py 99 0.808572 4 F py
128 -0.808571 5 F py 157 -0.808575 6 F py
13 -0.664864 1 F pz 100 -0.664861 4 F pz
129 0.664866 5 F pz 158 0.664860 6 F pz
54 0.582975 2 C dxy 83 -0.582981 3 C dxy
Vector 78 Occ=0.000000D+00 E= 1.329168D+00
MO Center= -2.2D-08, -5.1D-07, 4.6D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.764750 1 F py 99 0.764750 4 F py
128 0.764749 5 F py 157 0.764747 6 F py
13 -0.628831 1 F pz 100 -0.628831 4 F pz
129 -0.628829 5 F pz 158 -0.628831 6 F pz
16 -0.503843 1 F py 103 -0.503843 4 F py
Vector 79 Occ=0.000000D+00 E= 1.344587D+00
MO Center= -3.0D-06, -4.0D-07, -1.9D-06, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.158234 2 C s 68 -22.158224 3 C s
43 -8.287701 2 C s 72 8.287700 3 C s
35 -6.465493 2 C s 64 6.465491 3 C s
56 -4.463668 2 C dyy 85 4.463665 3 C dyy
58 -4.412876 2 C dzz 87 4.412870 3 C dzz
Vector 80 Occ=0.000000D+00 E= 1.354440D+00
MO Center= 1.7D-06, 1.5D-06, -1.2D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.062637 1 F s 97 4.062629 4 F s
126 -4.062644 5 F s 155 -4.062635 6 F s
40 1.853343 2 C px 69 -1.853333 3 C px
44 -1.797190 2 C px 73 1.797185 3 C px
14 -1.352879 1 F s 101 -1.352857 4 F s
Vector 81 Occ=0.000000D+00 E= 1.370007D+00
MO Center= 2.8D-07, 7.0D-07, -8.7D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.051216 2 C py 74 -1.051211 3 C py
46 -0.864375 2 C pz 75 0.864380 3 C pz
12 0.775698 1 F py 99 -0.775701 4 F py
128 -0.775712 5 F py 157 0.775712 6 F py
13 -0.637847 1 F pz 100 0.637843 4 F pz
Vector 82 Occ=0.000000D+00 E= 1.383056D+00
MO Center= -1.3D-06, -6.0D-07, -1.5D-06, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.774899 2 C px 69 -3.774890 3 C px
10 2.291260 1 F s 97 2.291229 4 F s
126 -2.291204 5 F s 155 -2.291172 6 F s
14 2.013823 1 F s 101 2.013837 4 F s
130 -2.013864 5 F s 159 -2.013879 6 F s
Vector 83 Occ=0.000000D+00 E= 1.391322D+00
MO Center= -1.1D-07, -9.0D-07, -1.5D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.864550 2 C s 68 2.864514 3 C s
58 -1.186967 2 C dzz 87 -1.186964 3 C dzz
56 -1.088071 2 C dyy 85 -1.088070 3 C dyy
127 1.043021 5 F px 156 -1.043019 6 F px
53 -0.901465 2 C dxx 82 -0.901464 3 C dxx
Vector 84 Occ=0.000000D+00 E= 1.399651D+00
MO Center= -1.6D-06, -7.9D-07, 1.6D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.327138 2 C s 68 -12.327142 3 C s
10 -3.729227 1 F s 97 3.729234 4 F s
126 3.729232 5 F s 155 -3.729245 6 F s
57 2.586082 2 C dyz 86 -2.586077 3 C dyz
43 -1.795393 2 C s 72 1.795393 3 C s
Vector 85 Occ=0.000000D+00 E= 1.408755D+00
MO Center= 9.8D-07, -4.2D-08, -4.5D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.045464 2 C px 69 1.045461 3 C px
10 1.029641 1 F s 97 -1.029632 4 F s
126 1.029771 5 F s 155 -1.029767 6 F s
131 0.906968 5 F px 160 0.906968 6 F px
127 -0.885669 5 F px 156 -0.885670 6 F px
Vector 86 Occ=0.000000D+00 E= 1.465859D+00
MO Center= 1.5D-06, 7.1D-07, 7.9D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.618068 1 F s 97 -1.618071 4 F s
126 1.618087 5 F s 155 -1.618099 6 F s
11 0.961334 1 F px 98 0.961335 4 F px
129 0.795226 5 F pz 158 0.795230 6 F pz
128 0.653891 5 F py 157 0.653895 6 F py
Vector 87 Occ=0.000000D+00 E= 1.491017D+00
MO Center= 2.5D-07, 9.1D-07, -5.6D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.302241 2 C s 72 -10.302242 3 C s
42 7.144736 2 C pz 71 7.144732 3 C pz
41 5.874869 2 C py 70 5.874870 3 C py
39 -5.459453 2 C s 68 5.459459 3 C s
40 -5.340448 2 C px 69 -5.340443 3 C px
Vector 88 Occ=0.000000D+00 E= 1.511643D+00
MO Center= -6.9D-07, 1.1D-08, -7.8D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.724326 1 F s 97 3.724324 4 F s
126 3.724285 5 F s 155 3.724285 6 F s
53 -1.681466 2 C dxx 82 -1.681461 3 C dxx
11 1.596524 1 F px 98 -1.596523 4 F px
39 1.285671 2 C s 58 -1.289741 2 C dzz
Vector 89 Occ=0.000000D+00 E= 1.727184D+00
MO Center= 5.8D-06, 3.3D-06, 1.1D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.704604 2 C s 68 -10.704602 3 C s
43 5.548213 2 C s 72 -5.548213 3 C s
53 -5.338751 2 C dxx 82 5.338732 3 C dxx
35 -5.242072 2 C s 64 5.242070 3 C s
10 4.074874 1 F s 97 -4.074921 4 F s
Vector 90 Occ=0.000000D+00 E= 1.743456D+00
MO Center= -5.1D-06, -8.8D-07, -3.3D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.595171 2 C px 69 -4.595185 3 C px
10 2.091753 1 F s 97 2.091673 4 F s
126 -2.091776 5 F s 155 -2.091698 6 F s
42 2.049232 2 C pz 71 -2.049216 3 C pz
14 1.842938 1 F s 101 1.842993 4 F s
Vector 91 Occ=0.000000D+00 E= 1.931426D+00
MO Center= -5.9D-06, 6.5D-06, 7.8D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.661871 5 F dxy 170 0.661878 6 F dxy
142 -0.544243 5 F dxz 171 -0.544246 6 F dxz
25 0.371210 1 F dxy 112 0.371209 4 F dxy
27 0.349292 1 F dyy 29 -0.349296 1 F dzz
114 0.349288 4 F dyy 116 -0.349291 4 F dzz
Vector 92 Occ=0.000000D+00 E= 1.935363D+00
MO Center= 6.0D-06, -6.9D-06, -8.0D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.660564 5 F dxy 170 -0.660559 6 F dxy
142 -0.543163 5 F dxz 171 0.543157 6 F dxz
27 -0.390758 1 F dyy 29 0.390756 1 F dzz
114 0.390759 4 F dyy 116 -0.390760 4 F dzz
25 -0.255495 1 F dxy 112 0.255503 4 F dxy
Vector 93 Occ=0.000000D+00 E= 1.944134D+00
MO Center= 7.1D-07, -2.9D-08, -6.4D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.379715 1 F dyy 29 -0.379718 1 F dzz
114 -0.379716 4 F dyy 116 0.379718 4 F dzz
141 0.379574 5 F dxy 170 -0.379574 6 F dxy
143 -0.341884 5 F dyy 145 0.341886 5 F dzz
172 0.341883 6 F dyy 174 -0.341888 6 F dzz
Vector 94 Occ=0.000000D+00 E= 1.994716D+00
MO Center= 5.2D-07, 4.1D-08, -6.5D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.748997 1 F dyz 115 -0.749002 4 F dyz
144 0.485845 5 F dyz 173 -0.485851 6 F dyz
140 0.374109 5 F dxx 169 -0.374109 6 F dxx
36 0.322398 2 C px 65 0.322398 3 C px
10 0.221410 1 F s 97 -0.221411 4 F s
Vector 95 Occ=0.000000D+00 E= 1.998465D+00
MO Center= -1.2D-07, 1.3D-07, -1.9D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.619101 2 C py 70 -0.619114 3 C py
42 -0.509082 2 C pz 71 0.509066 3 C pz
25 -0.408665 1 F dxy 112 -0.408670 4 F dxy
143 0.378840 5 F dyy 145 -0.378846 5 F dzz
172 0.378848 6 F dyy 174 -0.378841 6 F dzz
Vector 96 Occ=0.000000D+00 E= 2.135939D+00
MO Center= 9.4D-07, 9.9D-07, 9.4D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.630323 2 C px 69 -4.630328 3 C px
14 2.180569 1 F s 101 2.180573 4 F s
130 -2.180581 5 F s 159 -2.180587 6 F s
10 2.070093 1 F s 42 2.064894 2 C pz
71 -2.064893 3 C pz 97 2.070087 4 F s
Vector 97 Occ=0.000000D+00 E= 2.195430D+00
MO Center= 2.0D-05, -8.4D-06, -2.2D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.744635 2 C s 68 1.744756 3 C s
10 0.864302 1 F s 97 0.864367 4 F s
126 0.864351 5 F s 155 0.864308 6 F s
28 0.782660 1 F dyz 115 0.782690 4 F dyz
53 -0.755675 2 C dxx 82 -0.755753 3 C dxx
Vector 98 Occ=0.000000D+00 E= 2.197364D+00
MO Center= -1.5D-05, 1.6D-05, 1.9D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.626245 2 C s 68 -4.626199 3 C s
53 -2.923047 2 C dxx 82 2.923030 3 C dxx
35 -2.877190 2 C s 64 2.877183 3 C s
58 -2.064199 2 C dzz 87 2.064208 3 C dzz
10 2.052706 1 F s 97 -2.052690 4 F s
Vector 99 Occ=0.000000D+00 E= 2.201633D+00
MO Center= -1.3D-06, -5.6D-06, 3.4D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.543330 1 F dxy 112 -0.543342 4 F dxy
141 0.475834 5 F dxy 170 -0.475867 6 F dxy
26 -0.446795 1 F dxz 113 0.446774 4 F dxz
142 -0.391547 5 F dxz 171 0.391506 6 F dxz
33 -0.378859 2 C py 62 -0.378859 3 C py
Vector 100 Occ=0.000000D+00 E= 2.208097D+00
MO Center= -4.9D-06, 1.2D-05, -1.4D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.707450 1 F s 97 -0.707434 4 F s
126 0.707483 5 F s 155 -0.707464 6 F s
40 0.694720 2 C px 69 0.694730 3 C px
26 -0.663860 1 F dxz 113 0.663765 4 F dxz
25 -0.545779 1 F dxy 112 0.545891 4 F dxy
Vector 101 Occ=0.000000D+00 E= 2.211672D+00
MO Center= 1.5D-06, -1.4D-05, 1.2D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.605565 1 F dxy 112 0.605459 4 F dxy
54 0.557688 2 C dxy 83 0.557710 3 C dxy
26 -0.497827 1 F dxz 113 -0.497961 4 F dxz
55 -0.458579 2 C dxz 84 -0.458554 3 C dxz
143 0.457808 5 F dyy 145 -0.457800 5 F dzz
Vector 102 Occ=0.000000D+00 E= 2.482762D+00
MO Center= -1.0D-07, 3.3D-07, -3.1D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.885731 2 C dyy 58 -0.885736 2 C dzz
85 0.885733 3 C dyy 87 -0.885735 3 C dzz
54 -0.805163 2 C dxy 83 -0.805150 3 C dxy
141 0.708474 5 F dxy 170 0.708477 6 F dxy
55 0.662046 2 C dxz 84 0.662060 3 C dxz
Vector 103 Occ=0.000000D+00 E= 2.528679D+00
MO Center= -4.4D-07, -6.2D-07, -1.5D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.797255 2 C px 69 1.797258 3 C px
10 1.573878 1 F s 97 -1.573879 4 F s
126 1.573834 5 F s 155 -1.573831 6 F s
14 1.490564 1 F s 101 -1.490565 4 F s
130 1.490582 5 F s 159 -1.490578 6 F s
Vector 104 Occ=0.000000D+00 E= 2.657418D+00
MO Center= -6.2D-07, 4.8D-06, -3.0D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.764409 2 C px 69 -3.764409 3 C px
14 2.231137 1 F s 101 2.231134 4 F s
130 -2.231128 5 F s 159 -2.231129 6 F s
42 1.678726 2 C pz 71 -1.678725 3 C pz
10 1.505598 1 F s 97 1.505593 4 F s
Vector 105 Occ=0.000000D+00 E= 2.665619D+00
MO Center= 8.2D-07, -3.5D-06, 3.5D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.397521 2 C dxy 83 -1.397520 3 C dxy
55 -1.149138 2 C dxz 84 1.149142 3 C dxz
25 0.771974 1 F dxy 112 -0.771958 4 F dxy
26 -0.634758 1 F dxz 113 0.634779 4 F dxz
143 -0.517403 5 F dyy 145 0.517400 5 F dzz
Vector 106 Occ=0.000000D+00 E= 2.754478D+00
MO Center= 3.7D-07, 1.0D-08, -1.8D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.840267 2 C py 66 0.840266 3 C py
38 -0.690919 2 C pz 67 -0.690920 3 C pz
33 -0.580779 2 C py 62 -0.580781 3 C py
34 0.477557 2 C pz 63 0.477555 3 C pz
25 -0.406535 1 F dxy 112 0.406536 4 F dxy
Vector 107 Occ=0.000000D+00 E= 2.762913D+00
MO Center= 9.4D-07, 8.7D-07, -4.6D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.823469 2 C s 68 2.823469 3 C s
10 -2.097687 1 F s 97 -2.097691 4 F s
126 -2.097733 5 F s 155 -2.097734 6 F s
11 -1.122163 1 F px 98 1.122165 4 F px
42 1.115809 2 C pz 71 -1.115808 3 C pz
Vector 108 Occ=0.000000D+00 E= 2.902863D+00
MO Center= 2.6D-08, 2.0D-07, -3.0D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.083470 2 C py 66 -1.083469 3 C py
38 -0.890900 2 C pz 67 0.890901 3 C pz
33 -0.708176 2 C py 62 0.708177 3 C py
41 -0.633746 2 C py 70 0.633753 3 C py
34 0.582315 2 C pz 63 -0.582314 3 C pz
Vector 109 Occ=0.000000D+00 E= 3.022569D+00
MO Center= 1.6D-06, -9.8D-07, -1.6D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.960685 2 C s 68 1.960679 3 C s
58 -0.693718 2 C dzz 87 -0.693717 3 C dzz
56 -0.669738 2 C dyy 85 -0.669744 3 C dyy
26 0.648184 1 F dxz 113 0.648187 4 F dxz
55 0.638706 2 C dxz 84 0.638718 3 C dxz
Vector 110 Occ=0.000000D+00 E= 3.041673D+00
MO Center= -4.1D-07, 1.3D-06, 1.4D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.021692 1 F s 97 -4.021694 4 F s
126 -4.021744 5 F s 155 4.021750 6 F s
35 -3.972317 2 C s 64 3.972317 3 C s
53 -3.079241 2 C dxx 82 3.079244 3 C dxx
57 -3.012417 2 C dyz 86 3.012414 3 C dyz
Vector 111 Occ=0.000000D+00 E= 3.057170D+00
MO Center= 2.0D-07, 8.0D-07, -3.9D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.549877 2 C dyy 52 -0.549870 2 C dzz
79 -0.549876 3 C dyy 81 0.549872 3 C dzz
48 -0.499860 2 C dxy 77 0.499854 3 C dxy
49 0.411004 2 C dxz 78 -0.411010 3 C dxz
37 0.295549 2 C py 66 0.295551 3 C py
Vector 112 Occ=0.000000D+00 E= 3.088920D+00
MO Center= -1.7D-07, 1.1D-06, 2.4D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.174969 2 C s 68 3.174957 3 C s
55 -2.292078 2 C dxz 84 -2.292078 3 C dxz
54 -1.884713 2 C dxy 83 -1.884700 3 C dxy
35 -1.868152 2 C s 57 1.875663 2 C dyz
64 -1.868143 3 C s 86 1.875671 3 C dyz
Vector 113 Occ=0.000000D+00 E= 3.130221D+00
MO Center= 2.2D-06, 8.7D-07, 7.4D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.670364 2 C s 72 -7.670364 3 C s
10 4.322763 1 F s 97 -4.322755 4 F s
126 -4.322731 5 F s 155 4.322727 6 F s
53 -4.004441 2 C dxx 82 4.004435 3 C dxx
39 3.704771 2 C s 68 -3.704779 3 C s
Vector 114 Occ=0.000000D+00 E= 3.191629D+00
MO Center= -2.7D-07, 1.3D-07, -9.6D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.359773 2 C dxx 82 4.359793 3 C dxx
57 -4.277617 2 C dyz 86 -4.277605 3 C dyz
55 -3.888383 2 C dxz 84 -3.888369 3 C dxz
54 -3.197285 2 C dxy 83 -3.197290 3 C dxy
10 -3.053620 1 F s 97 -3.053640 4 F s
Vector 115 Occ=0.000000D+00 E= 3.215739D+00
MO Center= 4.4D-07, 4.7D-07, -5.3D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.919496 2 C dxy 77 0.919497 3 C dxy
49 -0.756075 2 C dxz 78 -0.756074 3 C dxz
54 -0.385045 2 C dxy 83 -0.385034 3 C dxy
50 0.337170 2 C dyy 52 -0.337169 2 C dzz
79 0.337168 3 C dyy 81 -0.337171 3 C dzz
Vector 116 Occ=0.000000D+00 E= 3.235090D+00
MO Center= 7.2D-07, 5.7D-07, -3.5D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.662409 2 C s 68 1.662411 3 C s
57 0.838900 2 C dyz 86 0.838902 3 C dyz
38 0.658294 2 C pz 51 -0.660093 2 C dyz
67 -0.658295 3 C pz 80 -0.660095 3 C dyz
37 0.541292 2 C py 66 -0.541296 3 C py
Vector 117 Occ=0.000000D+00 E= 3.305233D+00
MO Center= -7.4D-07, 9.1D-07, -4.3D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.745601 2 C px 65 1.745602 3 C px
10 1.321687 1 F s 97 -1.321687 4 F s
126 1.321775 5 F s 155 -1.321781 6 F s
53 -1.097968 2 C dxx 82 1.097966 3 C dxx
57 1.077330 2 C dyz 86 -1.077321 3 C dyz
Vector 118 Occ=0.000000D+00 E= 3.344942D+00
MO Center= 1.6D-07, 8.1D-07, -1.9D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.969167 2 C dxy 77 -0.969166 3 C dxy
54 -0.899422 2 C dxy 83 0.899421 3 C dxy
49 -0.796910 2 C dxz 78 0.796910 3 C dxz
55 0.739529 2 C dxz 84 -0.739530 3 C dxz
50 0.355386 2 C dyy 52 -0.355380 2 C dzz
Vector 119 Occ=0.000000D+00 E= 3.450767D+00
MO Center= -1.1D-07, 1.6D-07, -5.1D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.841276 2 C px 69 -1.841280 3 C px
36 -1.649400 2 C px 65 1.649399 3 C px
53 1.464617 2 C dxx 82 1.464607 3 C dxx
57 -1.437013 2 C dyz 86 -1.437017 3 C dyz
14 1.322223 1 F s 101 1.322225 4 F s
Vector 120 Occ=0.000000D+00 E= 3.557860D+00
MO Center= 3.1D-07, 6.5D-07, -3.9D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.650800 2 C dyy 58 0.650798 2 C dzz
85 -0.650803 3 C dyy 87 0.650795 3 C dzz
41 0.639879 2 C py 70 -0.639873 3 C py
50 0.626940 2 C dyy 52 -0.626941 2 C dzz
79 0.626941 3 C dyy 81 -0.626939 3 C dzz
Vector 121 Occ=0.000000D+00 E= 3.633665D+00
MO Center= 2.0D-07, 7.8D-07, -4.4D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.482243 2 C pz 71 -4.482243 3 C pz
43 4.411849 2 C s 72 -4.411849 3 C s
39 4.177295 2 C s 68 -4.177295 3 C s
41 -3.685592 2 C py 70 -3.685595 3 C py
40 3.350321 2 C px 69 3.350319 3 C px
Vector 122 Occ=0.000000D+00 E= 3.723260D+00
MO Center= 9.7D-07, -5.8D-07, -1.7D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.431452 2 C s 68 -8.431458 3 C s
35 -2.193817 2 C s 64 2.193822 3 C s
43 1.938642 2 C s 72 -1.938642 3 C s
10 1.704443 1 F s 97 -1.704448 4 F s
126 -1.704503 5 F s 155 1.704492 6 F s
Vector 123 Occ=0.000000D+00 E= 3.755755D+00
MO Center= -1.3D-06, 1.1D-06, 6.2D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.696702 1 F s 97 3.696694 4 F s
126 3.696680 5 F s 155 3.696681 6 F s
39 2.459889 2 C s 68 2.459870 3 C s
35 -2.212921 2 C s 64 -2.212914 3 C s
11 1.549098 1 F px 98 -1.549097 4 F px
Vector 124 Occ=0.000000D+00 E= 3.866014D+00
MO Center= 8.6D-07, 3.6D-07, -1.2D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.356564 1 F s 97 -3.356568 4 F s
126 3.356510 5 F s 155 -3.356514 6 F s
27 -1.077915 1 F dyy 114 1.077916 4 F dyy
14 -1.064795 1 F s 29 -1.063000 1 F dzz
101 1.064797 4 F s 116 1.063001 4 F dzz
Vector 125 Occ=0.000000D+00 E= 4.083233D+00
MO Center= 6.7D-07, 5.3D-07, 4.3D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.811164 1 F s 97 4.811166 4 F s
126 -4.811692 5 F s 155 -4.811696 6 F s
40 3.547759 2 C px 69 -3.547762 3 C px
42 1.582175 2 C pz 71 -1.582174 3 C pz
27 -1.302124 1 F dyy 29 -1.297328 1 F dzz
Vector 126 Occ=0.000000D+00 E= 4.123144D+00
MO Center= 1.8D-06, 1.9D-07, 1.5D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.348524 1 F s 97 3.348530 4 F s
126 3.347890 5 F s 155 3.347892 6 F s
39 -1.922602 2 C s 68 -1.922602 3 C s
24 -1.125696 1 F dxx 111 -1.125698 4 F dxx
145 -1.021188 5 F dzz 174 -1.021189 6 F dzz
Vector 127 Occ=0.000000D+00 E= 4.171728D+00
MO Center= -1.1D-06, -2.4D-07, -5.1D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.481326 1 F s 97 -1.481321 4 F s
126 1.423400 5 F s 155 -1.423395 6 F s
24 -1.115347 1 F dxx 111 1.115345 4 F dxx
36 -0.992222 2 C px 65 -0.992222 3 C px
145 -0.811658 5 F dzz 174 0.811656 6 F dzz
Vector 128 Occ=0.000000D+00 E= 4.172273D+00
MO Center= -7.7D-07, 1.2D-07, -1.0D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.647979 2 C s 72 -8.647979 3 C s
126 -4.072184 5 F s 155 4.072181 6 F s
10 4.051453 1 F s 97 -4.051447 4 F s
39 -1.549611 2 C s 68 1.549611 3 C s
130 1.496311 5 F s 159 -1.496311 6 F s
Vector 129 Occ=0.000000D+00 E= 4.403435D+00
MO Center= 2.9D-07, 3.1D-07, -2.8D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.553594 1 F s 97 1.553595 4 F s
126 -1.553539 5 F s 155 -1.553540 6 F s
36 -1.230472 2 C px 65 1.230473 3 C px
53 -1.154404 2 C dxx 82 -1.154405 3 C dxx
14 -1.146042 1 F s 101 -1.146042 4 F s
Vector 130 Occ=0.000000D+00 E= 4.667241D+00
MO Center= 1.6D-07, 4.8D-07, -3.9D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.352400 2 C s 68 -3.352399 3 C s
35 -2.082001 2 C s 64 2.082001 3 C s
38 2.055735 2 C pz 67 2.055734 3 C pz
37 1.690360 2 C py 66 1.690361 3 C py
43 -1.649860 2 C s 72 1.649860 3 C s
Vector 131 Occ=0.000000D+00 E= 6.221647D+00
MO Center= 4.7D-07, 2.8D-07, 3.7D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.588505 1 F py 95 -0.588505 4 F py
124 0.588501 5 F py 153 -0.588501 6 F py
4 -0.486180 1 F py 9 -0.483906 1 F pz
91 0.486180 4 F py 96 0.483906 4 F pz
120 -0.486177 5 F py 125 -0.483907 5 F pz
Vector 132 Occ=0.000000D+00 E= 6.245348D+00
MO Center= 9.1D-07, -2.0D-08, -2.2D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.594343 1 F py 95 0.594345 4 F py
124 -0.594454 5 F py 153 -0.594454 6 F py
4 -0.486512 1 F py 9 -0.488715 1 F pz
91 -0.486514 4 F py 96 -0.488714 4 F pz
120 0.486603 5 F py 125 0.488803 5 F pz
Vector 133 Occ=0.000000D+00 E= 6.249221D+00
MO Center= -3.8D-07, -1.0D-07, -2.3D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.596854 1 F py 95 0.596854 4 F py
124 0.596747 5 F py 153 0.596746 6 F py
9 -0.490777 1 F pz 96 -0.490776 4 F pz
125 -0.490684 5 F pz 154 -0.490685 6 F pz
4 -0.487294 1 F py 91 -0.487294 4 F py
Vector 134 Occ=0.000000D+00 E= 6.286042D+00
MO Center= -3.6D-07, -3.0D-07, -4.7D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.603437 1 F py 95 -0.603440 4 F py
124 -0.603408 5 F py 153 0.603408 6 F py
9 -0.496104 1 F pz 96 0.496100 4 F pz
125 0.496143 5 F pz 154 -0.496142 6 F pz
4 -0.487742 1 F py 91 0.487745 4 F py
Vector 135 Occ=0.000000D+00 E= 6.289946D+00
MO Center= -1.8D-06, -1.1D-06, -1.4D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.752403 5 F px 152 -0.752401 6 F px
39 0.683074 2 C s 68 0.683073 3 C s
119 -0.610772 5 F px 148 0.610770 6 F px
9 0.581492 1 F pz 96 -0.581494 4 F pz
127 -0.497617 5 F px 156 0.497616 6 F px
Vector 136 Occ=0.000000D+00 E= 6.323004D+00
MO Center= 2.4D-06, 4.2D-07, 4.3D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.731624 5 F px 152 0.731625 6 F px
9 0.608389 1 F pz 96 0.608394 4 F pz
119 -0.583044 5 F px 148 -0.583046 6 F px
127 -0.530498 5 F px 156 -0.530499 6 F px
8 0.500268 1 F py 95 0.500265 4 F py
Vector 137 Occ=0.000000D+00 E= 6.354544D+00
MO Center= 1.0D-05, 4.1D-06, 4.9D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.708780 5 F px 152 -0.708789 6 F px
9 -0.608617 1 F pz 96 0.608624 4 F pz
40 -0.568695 2 C px 69 0.568680 3 C px
119 -0.559365 5 F px 148 0.559372 6 F px
8 -0.500443 1 F py 95 0.500449 4 F py
Vector 138 Occ=0.000000D+00 E= 6.381294D+00
MO Center= -1.0D-05, -3.5D-06, -4.5D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.150786 2 C s 72 -5.150786 3 C s
42 1.624477 2 C pz 71 1.624473 3 C pz
41 1.335752 2 C py 70 1.335752 3 C py
40 -1.214228 2 C px 69 -1.214233 3 C px
14 -1.118969 1 F s 101 1.118972 4 F s
Vector 139 Occ=0.000000D+00 E= 6.442882D+00
MO Center= 5.4D-07, -4.4D-07, -7.1D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.902452 2 C s 68 0.902452 3 C s
10 -0.846679 1 F s 97 -0.846680 4 F s
126 -0.846677 5 F s 155 -0.846677 6 F s
7 0.772071 1 F px 94 -0.772071 4 F px
11 -0.686872 1 F px 98 0.686872 4 F px
Vector 140 Occ=0.000000D+00 E= 6.725037D+00
MO Center= -7.3D-07, 3.9D-07, 4.9D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.104657 2 C pz 67 1.104656 3 C pz
55 1.079091 2 C dxz 84 -1.079089 3 C dxz
43 -0.988428 2 C s 72 0.988428 3 C s
37 0.908321 2 C py 66 0.908322 3 C py
54 0.887303 2 C dxy 83 -0.887300 3 C dxy
Vector 141 Occ=0.000000D+00 E= 6.816296D+00
MO Center= 1.5D-06, -1.0D-06, -1.6D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.858188 1 F px 94 0.858190 4 F px
36 0.671351 2 C px 65 0.671351 3 C px
3 -0.620255 1 F px 90 -0.620256 4 F px
125 0.617885 5 F pz 154 0.617883 6 F pz
124 0.508068 5 F py 153 0.508069 6 F py
Vector 142 Occ=0.000000D+00 E= 6.981329D+00
MO Center= -5.5D-07, 1.6D-06, 1.4D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.677734 2 C px 69 -2.677735 3 C px
14 1.532324 1 F s 101 1.532324 4 F s
130 -1.532332 5 F s 159 -1.532333 6 F s
42 1.194136 2 C pz 71 -1.194136 3 C pz
41 0.981906 2 C py 70 -0.981900 3 C py
Vector 143 Occ=0.000000D+00 E= 8.463390D+00
MO Center= 3.5D-07, 5.9D-07, -5.4D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.671013 2 C s 64 4.671015 3 C s
39 4.215971 2 C s 68 4.215972 3 C s
47 -2.228233 2 C dxx 76 -2.228233 3 C dxx
50 -2.191541 2 C dyy 52 -2.191671 2 C dzz
79 -2.191541 3 C dyy 81 -2.191671 3 C dzz
Vector 144 Occ=0.000000D+00 E= 8.841364D+00
MO Center= 2.6D-07, 7.9D-07, -3.5D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.652823 2 C s 68 -8.652821 3 C s
35 3.562856 2 C s 64 -3.562856 3 C s
53 -2.653404 2 C dxx 82 2.653404 3 C dxx
58 -2.438306 2 C dzz 87 2.438305 3 C dzz
56 -2.418822 2 C dyy 85 2.418820 3 C dyy
Vector 145 Occ=0.000000D+00 E= 8.972117D+00
MO Center= -9.8D-07, 1.2D-06, 1.4D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.741436 5 F dxy 164 -0.741438 6 F dxy
136 -0.609665 5 F dxz 165 0.609665 6 F dxz
21 -0.449676 1 F dyy 23 0.449675 1 F dzz
108 0.449674 4 F dyy 110 -0.449675 4 F dzz
141 -0.347012 5 F dxy 170 0.347013 6 F dxy
Vector 146 Occ=0.000000D+00 E= 8.979587D+00
MO Center= 3.9D-06, -3.2D-07, -4.4D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.746952 5 F dxy 164 0.746953 6 F dxy
136 -0.614198 5 F dxz 165 -0.614198 6 F dxz
21 0.442071 1 F dyy 23 -0.442070 1 F dzz
108 0.442072 4 F dyy 110 -0.442073 4 F dzz
141 -0.351756 5 F dxy 170 -0.351757 6 F dxy
Vector 147 Occ=0.000000D+00 E= 8.990937D+00
MO Center= -1.9D-06, -1.1D-06, -1.4D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.511032 5 F dxy 164 -0.511030 6 F dxy
21 0.457163 1 F dyy 23 -0.457162 1 F dzz
108 -0.457162 4 F dyy 110 0.457160 4 F dzz
136 -0.420194 5 F dxz 165 0.420192 6 F dxz
137 -0.352157 5 F dyy 139 0.352162 5 F dzz
Vector 148 Occ=0.000000D+00 E= 9.045801D+00
MO Center= -9.0D-08, 2.3D-07, 1.3D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.425302 1 F dyy 23 -0.425304 1 F dzz
108 0.425304 4 F dyy 110 -0.425305 4 F dzz
137 0.406562 5 F dyy 139 -0.406554 5 F dzz
166 0.406560 6 F dyy 168 -0.406555 6 F dzz
135 -0.403639 5 F dxy 164 -0.403645 6 F dxy
Vector 149 Occ=0.000000D+00 E= 9.057356D+00
MO Center= 1.1D-06, 1.2D-06, 1.4D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.861191 1 F dyz 109 -0.861192 4 F dyz
134 0.500335 5 F dxx 163 -0.500336 6 F dxx
28 -0.430359 1 F dyz 115 0.430360 4 F dyz
138 0.404359 5 F dyz 167 -0.404361 6 F dyz
20 0.327285 1 F dxz 107 -0.327291 4 F dxz
Vector 150 Occ=0.000000D+00 E= 9.074336D+00
MO Center= 4.0D-06, 1.1D-07, 1.9D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.954482 1 F dyz 109 -0.954487 4 F dyz
39 -0.890828 2 C s 68 0.890829 3 C s
53 0.650835 2 C dxx 82 -0.650834 3 C dxx
35 0.644501 2 C s 64 -0.644500 3 C s
138 -0.531446 5 F dyz 167 0.531443 6 F dyz
Vector 151 Occ=0.000000D+00 E= 9.079036D+00
MO Center= -2.5D-06, -1.9D-06, -2.4D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.908550 2 C px 69 -0.908551 3 C px
22 0.872768 1 F dyz 109 0.872764 4 F dyz
10 0.568499 1 F s 97 0.568500 4 F s
126 -0.568519 5 F s 155 -0.568520 6 F s
134 -0.492190 5 F dxx 163 -0.492189 6 F dxx
Vector 152 Occ=0.000000D+00 E= 9.104390D+00
MO Center= -3.5D-07, 1.0D-06, 1.2D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.941078 1 F dyz 109 0.941076 4 F dyz
35 -0.732754 2 C s 64 -0.732754 3 C s
138 0.526393 5 F dyz 167 0.526395 6 F dyz
28 -0.490888 1 F dyz 115 -0.490888 4 F dyz
39 -0.473171 2 C s 68 -0.473168 3 C s
Vector 153 Occ=0.000000D+00 E= 9.149388D+00
MO Center= -1.0D-07, -3.1D-07, -9.3D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.705397 1 F dxy 106 0.705415 4 F dxy
20 -0.580028 1 F dxz 107 -0.580006 4 F dxz
137 0.480470 5 F dyy 139 -0.480458 5 F dzz
166 0.480466 6 F dyy 168 -0.480465 6 F dzz
25 -0.389641 1 F dxy 112 -0.389650 4 F dxy
Vector 154 Occ=0.000000D+00 E= 9.164214D+00
MO Center= -1.4D-06, -1.1D-06, -9.4D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.684467 1 F dxz 107 -0.684487 4 F dxz
138 -0.614175 5 F dyz 167 0.614179 6 F dyz
19 0.562826 1 F dxy 106 -0.562801 4 F dxy
136 0.507521 5 F dxz 165 -0.507522 6 F dxz
22 -0.419498 1 F dyz 109 0.419492 4 F dyz
Vector 155 Occ=0.000000D+00 E= 9.213121D+00
MO Center= 6.7D-07, -2.0D-07, -3.0D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.732031 1 F dxy 106 -0.732035 4 F dxy
20 -0.601925 1 F dxz 107 0.601922 4 F dxz
135 0.562842 5 F dxy 164 -0.562839 6 F dxy
136 -0.462807 5 F dxz 165 0.462809 6 F dxz
25 -0.425705 1 F dxy 112 0.425707 4 F dxy
Vector 156 Occ=0.000000D+00 E= 9.263164D+00
MO Center= -5.7D-07, 7.6D-08, 2.1D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.680931 1 F dxy 106 0.680932 4 F dxy
135 -0.649576 5 F dxy 164 -0.649574 6 F dxy
20 -0.559911 1 F dxz 107 -0.559909 4 F dxz
136 0.534123 5 F dxz 165 0.534126 6 F dxz
25 -0.411582 1 F dxy 112 -0.411582 4 F dxy
Vector 157 Occ=0.000000D+00 E= 9.351204D+00
MO Center= 4.0D-07, 5.5D-07, 4.9D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.727769 1 F dxy 106 -0.727775 4 F dxy
20 -0.598424 1 F dxz 107 0.598418 4 F dxz
137 -0.483764 5 F dyy 139 0.483763 5 F dzz
166 0.483765 6 F dyy 168 -0.483764 6 F dzz
25 -0.473740 1 F dxy 112 0.473743 4 F dxy
Vector 158 Occ=0.000000D+00 E= 9.513423D+00
MO Center= 5.5D-07, 4.4D-07, 5.4D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.313188 2 C dxx 82 1.313189 3 C dxx
57 -1.288458 2 C dyz 86 -1.288455 3 C dyz
55 -1.171277 2 C dxz 84 -1.171280 3 C dxz
40 1.087280 2 C px 69 -1.087280 3 C px
54 -0.963094 2 C dxy 83 -0.963094 3 C dxy
Vector 159 Occ=0.000000D+00 E= 9.601119D+00
MO Center= 8.4D-08, -9.0D-07, -1.2D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.765452 1 F dxz 107 0.765455 4 F dxz
55 -0.761375 2 C dxz 84 -0.761381 3 C dxz
19 0.629413 1 F dxy 106 0.629411 4 F dxy
54 -0.626062 2 C dxy 83 -0.626058 3 C dxy
26 -0.587773 1 F dxz 113 -0.587775 4 F dxz
Vector 160 Occ=0.000000D+00 E= 9.655055D+00
MO Center= 4.9D-07, -3.5D-08, -9.9D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.953425 1 F s 97 -0.953425 4 F s
126 0.953764 5 F s 155 -0.953765 6 F s
36 0.675163 2 C px 65 0.675163 3 C px
138 -0.653623 5 F dyz 167 0.653625 6 F dyz
11 0.611748 1 F px 98 0.611749 4 F px
Vector 161 Occ=0.000000D+00 E= 9.656927D+00
MO Center= -9.2D-07, 4.5D-07, 5.3D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.525309 2 C s 72 -1.525309 3 C s
55 -1.079496 2 C dxz 84 1.079493 3 C dxz
39 -0.953364 2 C s 68 0.953364 3 C s
54 -0.887636 2 C dxy 83 0.887635 3 C dxy
35 0.832095 2 C s 64 -0.832095 3 C s
Vector 162 Occ=0.000000D+00 E= 9.787894D+00
MO Center= 4.9D-07, 1.5D-07, 4.3D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.463786 1 F s 97 1.463787 4 F s
126 1.463800 5 F s 155 1.463801 6 F s
11 0.792616 1 F px 98 -0.792616 4 F px
53 -0.757099 2 C dxx 82 -0.757100 3 C dxx
58 -0.679768 2 C dzz 87 -0.679769 3 C dzz
Vector 163 Occ=0.000000D+00 E= 9.831880D+00
MO Center= -4.5D-07, -1.5D-07, -2.6D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.824833 1 F s 97 1.824832 4 F s
126 -1.824823 5 F s 155 -1.824823 6 F s
40 1.090028 2 C px 69 -1.090029 3 C px
11 1.005856 1 F px 98 -1.005855 4 F px
53 -0.970039 2 C dxx 82 -0.970039 3 C dxx
Vector 164 Occ=0.000000D+00 E= 9.927948D+00
MO Center= 7.8D-07, 2.1D-07, 1.8D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.603376 2 C s 68 -3.603376 3 C s
10 2.581330 1 F s 97 -2.581331 4 F s
126 -2.581348 5 F s 155 2.581351 6 F s
53 -2.409288 2 C dxx 82 2.409289 3 C dxx
43 2.103605 2 C s 72 -2.103605 3 C s
Vector 165 Occ=0.000000D+00 E= 2.275038D+01
MO Center= -5.8D-07, -4.7D-07, -6.5D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.249352 1 F s 93 -4.249349 4 F s
122 4.249146 5 F s 151 -4.249141 6 F s
10 2.526620 1 F s 97 -2.526618 4 F s
126 2.526486 5 F s 155 -2.526484 6 F s
18 -1.675278 1 F dxx 21 -1.675840 1 F dyy
Vector 166 Occ=0.000000D+00 E= 2.280863D+01
MO Center= 9.7D-07, 3.1D-07, 3.7D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.236458 1 F s 93 4.236461 4 F s
122 4.236673 5 F s 151 4.236677 6 F s
10 2.837102 1 F s 97 2.837104 4 F s
126 2.837269 5 F s 155 2.837272 6 F s
18 -1.677173 1 F dxx 21 -1.679472 1 F dyy
Vector 167 Occ=0.000000D+00 E= 2.303751D+01
MO Center= 2.0D-06, 5.8D-07, 6.8D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.220527 2 C s 72 -5.220527 3 C s
6 4.249532 1 F s 93 -4.249540 4 F s
122 -4.249737 5 F s 151 4.249744 6 F s
10 2.839955 1 F s 97 -2.839961 4 F s
126 -2.840081 5 F s 155 2.840087 6 F s
Vector 168 Occ=0.000000D+00 E= 2.310421D+01
MO Center= -1.8D-06, -5.4D-07, -7.7D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.153497 1 F s 93 4.153488 4 F s
122 -4.153278 5 F s 151 -4.153271 6 F s
10 3.270183 1 F s 97 3.270177 4 F s
126 -3.270037 5 F s 155 -3.270033 6 F s
18 -1.693523 1 F dxx 21 -1.686187 1 F dyy
Vector 169 Occ=0.000000D+00 E= 3.444462D+01
MO Center= 3.3D-07, 7.0D-07, -5.1D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.055754 2 C s 68 5.055754 3 C s
35 4.126726 2 C s 64 4.126726 3 C s
31 -3.134924 2 C s 60 -3.134924 3 C s
50 -1.894951 2 C dyy 58 -1.901166 2 C dzz
87 -1.901165 3 C dzz 52 -1.889730 2 C dzz
Vector 170 Occ=0.000000D+00 E= 3.598499D+01
MO Center= 2.9D-07, 7.9D-07, -4.6D-07, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.874752 2 C s 68 -10.874751 3 C s
31 -3.288188 2 C s 60 3.288188 3 C s
35 3.105154 2 C s 64 -3.105153 3 C s
53 -3.044694 2 C dxx 82 3.044694 3 C dxx
56 -2.670478 2 C dyy 85 2.670478 3 C dyy
Vector 171 Occ=0.000000D+00 E= 8.441759D+01
MO Center= -1.3D-06, -8.6D-07, -1.1D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.581216 1 F s 93 -2.581213 4 F s
122 2.581195 5 F s 151 -2.581190 6 F s
10 2.104659 1 F s 97 -2.104655 4 F s
126 2.104637 5 F s 155 -2.104632 6 F s
2 -2.078685 1 F s 89 2.078682 4 F s
Vector 172 Occ=0.000000D+00 E= 8.467002D+01
MO Center= 1.9D-06, 5.3D-07, 6.2D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.581538 1 F s 93 2.581543 4 F s
122 2.581549 5 F s 151 2.581553 6 F s
10 2.437374 1 F s 97 2.437379 4 F s
126 2.437389 5 F s 155 2.437393 6 F s
2 -2.087998 1 F s 89 -2.088002 4 F s
Vector 173 Occ=0.000000D+00 E= 8.534728D+01
MO Center= 1.9D-06, 6.4D-07, 7.5D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.958496 2 C s 72 -4.958496 3 C s
6 2.642472 1 F s 93 -2.642476 4 F s
122 -2.642495 5 F s 151 2.642500 6 F s
10 2.526982 1 F s 97 -2.526986 4 F s
126 -2.527002 5 F s 155 2.527007 6 F s
Vector 174 Occ=0.000000D+00 E= 8.562517D+01
MO Center= -1.8D-06, -4.2D-07, -6.2D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.846221 1 F s 97 2.846216 4 F s
126 -2.846212 5 F s 155 -2.846208 6 F s
6 2.579157 1 F s 93 2.579151 4 F s
122 -2.579144 5 F s 151 -2.579140 6 F s
2 -2.121590 1 F s 89 -2.121586 4 F s
center of mass
--------------
x = 0.00000037 y = 0.00000027 z = -0.00000033
moments of inertia (a.u.)
------------------
501.889536837789 63.280145975113 76.958426105462
63.280145975113 686.276112607852 -246.215435917224
76.958426105462 -246.215435917224 589.297023888072
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 0.000000 -0.000009 -0.000009 0.000018
1 0 1 0 0.000001 -0.000006 -0.000006 0.000014
1 0 0 1 0.000000 0.000008 0.000008 -0.000016
2 2 0 0 -24.254159 -103.878097 -103.878097 183.502034
2 1 1 0 -0.029107 15.109283 15.109283 -30.247672
2 1 0 1 -0.035398 18.375221 18.375221 -36.785839
2 0 2 0 -22.891296 -59.548306 -59.548306 96.205315
2 0 1 1 -1.077107 -59.038486 -59.038486 116.999865
2 0 0 2 -23.315541 -82.802324 -82.802324 142.289108
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 174
number of shells: 66
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.
--- ---------- --------- --------- ---------
F 0.50 49 11.0 434
C 0.70 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 294
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=C2F4 charge=0 mult=1 machinejob:emslcs01
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.113251 0.780503 0.949215 0.000016 0.000042 0.000051
2 C -0.624254 0.686726 0.835162 -0.000573 0.000632 0.000769
3 C 0.624255 -0.686724 -0.835164 0.000573 -0.000632 -0.000769
4 F 3.113252 -0.780509 -0.949211 -0.000016 -0.000042 -0.000051
5 F -0.492368 -2.102652 -2.557139 0.000066 -0.000011 -0.000014
6 F 0.492368 2.102658 2.557134 -0.000066 0.000011 0.000014
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 4.22 |
----------------------------------------
| WALL | 0.01 | 4.23 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -475.68371591 -1.1D-04 0.00125 0.00032 0.00658 0.00959 287.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.31944 -0.00001
2 Stretch 2 3 1.32137 0.00125
3 Stretch 2 6 1.31943 -0.00001
4 Stretch 3 4 1.31944 -0.00001
5 Stretch 3 5 1.31943 -0.00001
6 Bend 1 2 3 123.39494 0.00003
7 Bend 1 2 6 113.20996 -0.00006
8 Bend 2 3 4 123.39497 0.00003
9 Bend 2 3 5 123.39508 0.00003
10 Bend 3 2 6 123.39511 0.00003
11 Bend 4 3 5 113.20994 -0.00006
12 Torsion 1 2 3 4 -179.99972 0.00000
13 Torsion 1 2 3 5 -0.00007 -0.00000
14 Torsion 4 3 2 6 0.00047 0.00000
15 Torsion 5 3 2 6 -179.99988 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 174
number of shells: 66
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.
--- ---------- --------- --------- ---------
F 0.50 49 11.0 434
C 0.70 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 294
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=C2F4 charge=0 mult=1 machinejob:emslcs01
Time after variat. SCF: 282.7
Time prior to 1st pass: 282.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.19 62190974
Stack Space remaining (MW): 62.26 62258132
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -475.6837166550 -7.20D+02 2.68D-05 7.84D-06 284.2
d= 0,ls=0.0,diis 2 -475.6837172940 -6.39D-07 7.02D-06 1.71D-06 285.5
Total DFT energy = -475.683717293976
One electron energy = -1144.182030978377
Coulomb energy = 476.908394033624
Exchange-Corr. energy = -52.684090764250
Nuclear repulsion energy = 244.274010415026
Numeric. integr. density = 47.999998858691
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.475568D+01
MO Center= 9.2D-03, -6.0D-03, -7.3D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.283066 5 F s 146 -0.281374 6 F s
88 0.267984 4 F s 1 0.264557 1 F s
118 -0.240843 5 F s 147 -0.239402 6 F s
89 0.228005 4 F s 2 0.225088 1 F s
Vector 2 Occ=2.000000D+00 E=-2.475567D+01
MO Center= 9.8D-03, -1.8D-02, -2.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.330296 5 F s 146 -0.324266 6 F s
118 0.281091 5 F s 147 -0.275958 6 F s
88 0.211256 4 F s 1 -0.205466 1 F s
89 0.179752 4 F s 2 -0.174824 1 F s
72 0.025028 3 C s
Vector 3 Occ=2.000000D+00 E=-2.475567D+01
MO Center= 1.8D-02, 1.0D-02, 1.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.329332 4 F s 1 0.325133 1 F s
89 -0.280340 4 F s 2 0.276765 1 F s
146 -0.212972 6 F s 117 0.203788 5 F s
147 -0.181322 6 F s 118 0.173505 5 F s
Vector 4 Occ=2.000000D+00 E=-2.475567D+01
MO Center= -3.7D-02, 1.4D-02, 1.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.288376 1 F s 88 0.275999 4 F s
146 0.267212 6 F s 117 0.265195 5 F s
2 0.245463 1 F s 89 0.234928 4 F s
147 0.227453 6 F s 118 0.225738 5 F s
Vector 5 Occ=2.000000D+00 E=-1.037474D+01
MO Center= 5.7D-05, -6.2D-05, -7.6D-05, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.399609 2 C s 59 0.399677 3 C s
31 0.320622 2 C s 60 0.320677 3 C s
39 0.037892 2 C s 68 0.037904 3 C s
Vector 6 Occ=2.000000D+00 E=-1.037380D+01
MO Center= -5.6D-05, 6.2D-05, 7.5D-05, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.399866 2 C s 59 -0.399798 3 C s
31 0.320318 2 C s 60 -0.320263 3 C s
39 0.072009 2 C s 68 -0.072002 3 C s
Vector 7 Occ=2.000000D+00 E=-1.329526D+00
MO Center= 4.1D-06, -3.5D-06, -4.7D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266714 1 F s 93 0.266715 4 F s
122 0.266715 5 F s 151 0.266713 6 F s
10 0.187098 1 F s 97 0.187099 4 F s
126 0.187099 5 F s 155 0.187098 6 F s
35 0.130866 2 C s 64 0.130867 3 C s
Vector 8 Occ=2.000000D+00 E=-1.315494D+00
MO Center= -2.7D-06, 4.2D-06, 4.7D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.275315 1 F s 93 -0.275314 4 F s
122 -0.275313 5 F s 151 0.275315 6 F s
10 0.197076 1 F s 97 -0.197075 4 F s
126 -0.197075 5 F s 155 0.197076 6 F s
39 0.111873 2 C s 68 -0.111873 3 C s
Vector 9 Occ=2.000000D+00 E=-1.272896D+00
MO Center= 3.9D-06, -4.6D-06, -5.9D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.292202 1 F s 93 -0.292204 4 F s
122 0.292205 5 F s 151 -0.292203 6 F s
10 0.193321 1 F s 97 -0.193322 4 F s
126 0.193321 5 F s 155 -0.193320 6 F s
2 -0.095924 1 F s 89 0.095925 4 F s
Vector 10 Occ=2.000000D+00 E=-1.262119D+00
MO Center= -4.5D-06, 4.5D-06, 5.1D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.294848 1 F s 93 0.294846 4 F s
122 -0.294847 5 F s 151 -0.294849 6 F s
10 0.218620 1 F s 97 0.218618 4 F s
126 -0.218619 5 F s 155 -0.218620 6 F s
2 -0.097869 1 F s 89 -0.097868 4 F s
Vector 11 Occ=2.000000D+00 E=-8.276372D-01
MO Center= 3.4D-07, 2.1D-07, -4.0D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.341317 2 C s 64 0.341317 3 C s
39 0.126572 2 C s 68 0.126572 3 C s
6 -0.123584 1 F s 93 -0.123584 4 F s
122 -0.123584 5 F s 151 -0.123584 6 F s
31 -0.118458 2 C s 60 -0.118458 3 C s
Vector 12 Occ=2.000000D+00 E=-6.848949D-01
MO Center= 1.2D-06, -5.4D-07, -1.0D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.219446 2 C s 64 -0.219446 3 C s
7 0.173221 1 F px 94 0.173221 4 F px
43 -0.156297 2 C s 72 0.156297 3 C s
10 -0.141443 1 F s 97 0.141443 4 F s
126 0.141443 5 F s 155 -0.141443 6 F s
Vector 13 Occ=2.000000D+00 E=-6.416124D-01
MO Center= 7.3D-07, 1.5D-06, 1.4D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.155265 5 F px 152 -0.155266 6 F px
7 0.152264 1 F px 94 -0.152264 4 F px
38 0.126199 2 C pz 67 -0.126199 3 C pz
127 0.117714 5 F px 156 -0.117714 6 F px
11 0.111635 1 F px 98 -0.111635 4 F px
Vector 14 Occ=2.000000D+00 E=-6.339519D-01
MO Center= 8.6D-08, -1.3D-06, -2.0D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.174290 1 F px 94 0.174290 4 F px
36 -0.145955 2 C px 65 -0.145955 3 C px
125 0.142713 5 F pz 154 0.142713 6 F pz
11 0.128289 1 F px 98 0.128289 4 F px
3 0.120510 1 F px 90 0.120510 4 F px
Vector 15 Occ=2.000000D+00 E=-5.906195D-01
MO Center= -9.8D-07, 1.1D-06, 1.1D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.201540 1 F px 94 -0.201540 4 F px
11 0.154204 1 F px 98 -0.154204 4 F px
125 -0.154473 5 F pz 154 0.154473 6 F pz
3 0.139494 1 F px 90 -0.139494 4 F px
36 -0.128407 2 C px 65 0.128406 3 C px
Vector 16 Occ=2.000000D+00 E=-5.769857D-01
MO Center= 1.3D-06, -6.8D-07, -1.3D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.137230 1 F py 95 0.137231 4 F py
124 0.137230 5 F py 153 0.137231 6 F py
37 0.131071 2 C py 66 0.131072 3 C py
12 0.115302 1 F py 99 0.115302 4 F py
128 0.115302 5 F py 157 0.115302 6 F py
Vector 17 Occ=2.000000D+00 E=-5.339658D-01
MO Center= -1.9D-07, 1.3D-06, 1.2D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.162602 1 F py 95 -0.162602 4 F py
124 -0.162602 5 F py 153 0.162602 6 F py
12 0.137622 1 F py 99 -0.137622 4 F py
128 -0.137622 5 F py 157 0.137622 6 F py
9 -0.133703 1 F pz 96 0.133702 4 F pz
Vector 18 Occ=2.000000D+00 E=-5.073708D-01
MO Center= 1.6D-06, -7.5D-07, -1.2D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.344656 2 C s 72 -0.344656 3 C s
123 0.178793 5 F px 152 0.178793 6 F px
9 -0.173228 1 F pz 96 -0.173228 4 F pz
127 0.155231 5 F px 156 0.155231 6 F px
13 -0.144080 1 F pz 100 -0.144081 4 F pz
Vector 19 Occ=2.000000D+00 E=-4.851149D-01
MO Center= 7.0D-06, -7.6D-06, -9.6D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179037 1 F py 95 -0.179039 4 F py
124 0.179039 5 F py 153 -0.179037 6 F py
12 0.152530 1 F py 99 -0.152532 4 F py
128 0.152531 5 F py 157 -0.152530 6 F py
9 -0.147217 1 F pz 96 0.147218 4 F pz
Vector 20 Occ=2.000000D+00 E=-4.787730D-01
MO Center= -7.3D-06, 7.6D-06, 8.9D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181223 1 F py 95 0.181221 4 F py
124 -0.181222 5 F py 153 -0.181224 6 F py
12 0.154528 1 F py 99 0.154527 4 F py
128 -0.154528 5 F py 157 -0.154529 6 F py
9 -0.149017 1 F pz 96 -0.149015 4 F pz
Vector 21 Occ=2.000000D+00 E=-4.752730D-01
MO Center= 3.0D-06, -1.8D-06, -2.6D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.233217 5 F px 152 0.233217 6 F px
127 0.199030 5 F px 156 0.199030 6 F px
9 0.165433 1 F pz 96 0.165434 4 F pz
119 0.162103 5 F px 148 0.162103 6 F px
13 0.147367 1 F pz 100 0.147368 4 F pz
Vector 22 Occ=2.000000D+00 E=-4.712384D-01
MO Center= -1.7D-06, 9.6D-07, 7.7D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.154301 1 F pz 96 -0.154302 4 F pz
125 -0.134006 5 F pz 154 0.134007 6 F pz
13 0.132802 1 F pz 100 -0.132802 4 F pz
123 0.130508 5 F px 152 -0.130508 6 F px
8 0.126877 1 F py 95 -0.126876 4 F py
Vector 23 Occ=2.000000D+00 E=-4.554885D-01
MO Center= -2.4D-06, 2.2D-06, 2.3D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.233464 5 F px 152 -0.233465 6 F px
127 0.189379 5 F px 156 -0.189380 6 F px
9 -0.181039 1 F pz 96 0.181039 4 F pz
119 0.162668 5 F px 148 -0.162668 6 F px
13 -0.152476 1 F pz 100 0.152476 4 F pz
Vector 24 Occ=2.000000D+00 E=-2.787364D-01
MO Center= 2.7D-07, 3.0D-07, -4.1D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213342 2 C py 66 0.213342 3 C py
41 0.182078 2 C py 70 0.182078 3 C py
38 -0.175424 2 C pz 67 -0.175424 3 C pz
42 -0.149717 2 C pz 71 -0.149717 3 C pz
33 0.140518 2 C py 62 0.140519 3 C py
Vector 25 Occ=0.000000D+00 E=-7.051686D-03
MO Center= 1.0D-06, 4.8D-08, -9.0D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.088906 2 C s 72 1.088905 3 C s
14 -0.568602 1 F s 101 -0.568602 4 F s
130 -0.568601 5 F s 159 -0.568601 6 F s
39 0.564830 2 C s 68 0.564831 3 C s
46 0.221717 2 C pz 75 -0.221717 3 C pz
Vector 26 Occ=0.000000D+00 E= 9.057707D-03
MO Center= 1.7D-07, 2.2D-06, -1.7D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.460738 2 C py 70 -0.460743 3 C py
42 -0.378850 2 C pz 71 0.378843 3 C pz
37 0.284444 2 C py 66 -0.284447 3 C py
38 -0.233891 2 C pz 67 0.233887 3 C pz
45 0.219326 2 C py 74 -0.219330 3 C py
Vector 27 Occ=0.000000D+00 E= 1.834955D-02
MO Center= 1.2D-07, 2.2D-07, -6.6D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.525328 1 F s 101 -0.525328 4 F s
130 0.525349 5 F s 159 -0.525348 6 F s
44 0.493108 2 C px 73 0.493109 3 C px
40 0.385322 2 C px 69 0.385322 3 C px
46 0.219947 2 C pz 75 0.219959 3 C pz
Vector 28 Occ=0.000000D+00 E= 2.502144D-02
MO Center= -8.5D-08, -6.0D-07, 1.5D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.419286 2 C s 72 -6.419287 3 C s
46 -1.755701 2 C pz 75 -1.755699 3 C pz
45 -1.443651 2 C py 74 -1.443653 3 C py
44 1.312341 2 C px 73 1.312342 3 C px
39 -0.940733 2 C s 68 0.940733 3 C s
Vector 29 Occ=0.000000D+00 E= 5.014354D-02
MO Center= 5.0D-07, 1.2D-07, -4.8D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.523093 2 C py 74 0.523094 3 C py
46 -0.430145 2 C pz 75 -0.430145 3 C pz
41 -0.117354 2 C py 70 -0.117354 3 C py
42 0.096497 2 C pz 71 0.096496 3 C pz
16 -0.059929 1 F py 103 -0.059929 4 F py
Vector 30 Occ=0.000000D+00 E= 8.216973D-02
MO Center= 8.0D-07, -1.6D-07, -1.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.467235 2 C pz 75 -1.467238 3 C pz
45 1.206446 2 C py 74 -1.206448 3 C py
44 -1.096646 2 C px 73 1.096649 3 C px
39 0.804175 2 C s 68 0.804174 3 C s
43 0.210160 2 C s 72 0.210143 3 C s
Vector 31 Occ=0.000000D+00 E= 8.376701D-02
MO Center= 1.2D-07, 5.2D-07, -3.1D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.947611 2 C px 73 -2.947611 3 C px
46 1.314458 2 C pz 75 -1.314459 3 C pz
45 1.080835 2 C py 74 -1.080835 3 C py
14 1.064885 1 F s 101 1.064885 4 F s
130 -1.064890 5 F s 159 -1.064890 6 F s
Vector 32 Occ=0.000000D+00 E= 8.617792D-02
MO Center= 3.9D-07, 4.4D-07, -4.0D-07, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.697432 2 C px 73 0.697432 3 C px
14 0.670294 1 F s 101 -0.670294 4 F s
130 0.670297 5 F s 159 -0.670297 6 F s
46 0.311123 2 C pz 75 0.311092 3 C pz
10 -0.284569 1 F s 97 0.284569 4 F s
Vector 33 Occ=0.000000D+00 E= 9.187533D-02
MO Center= 6.1D-08, 7.0D-07, -1.4D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.977222 2 C py 74 -1.977211 3 C py
46 -1.625782 2 C pz 75 1.625795 3 C pz
41 -0.131508 2 C py 70 0.131507 3 C py
16 -0.122548 1 F py 103 0.122546 4 F py
132 0.122546 5 F py 161 -0.122545 6 F py
Vector 34 Occ=0.000000D+00 E= 1.066908D-01
MO Center= -2.8D-07, 5.9D-07, 6.1D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.439985 2 C s 72 -34.439985 3 C s
46 -6.342752 2 C pz 75 -6.342750 3 C pz
45 -5.215426 2 C py 74 -5.215427 3 C py
44 4.741000 2 C px 73 4.740999 3 C px
39 1.031007 2 C s 68 -1.031007 3 C s
Vector 35 Occ=0.000000D+00 E= 1.752768D-01
MO Center= 2.7D-06, -2.6D-06, -3.4D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.950090 2 C s 68 2.950104 3 C s
43 -0.982991 2 C s 72 -0.983291 3 C s
10 -0.600758 1 F s 97 -0.600762 4 F s
126 -0.600761 5 F s 155 -0.600757 6 F s
15 -0.540084 1 F px 102 0.540083 4 F px
Vector 36 Occ=0.000000D+00 E= 1.811457D-01
MO Center= -1.7D-06, 2.5D-06, 2.7D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.821612 2 C s 72 -40.821605 3 C s
46 -6.723469 2 C pz 75 -6.723469 3 C pz
45 -5.528477 2 C py 74 -5.528475 3 C py
44 5.025556 2 C px 73 5.025555 3 C px
39 -2.271595 2 C s 68 2.271574 3 C s
Vector 37 Occ=0.000000D+00 E= 1.904384D-01
MO Center= -3.2D-07, 2.4D-07, 6.3D-08, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.686480 2 C s 68 -0.686486 3 C s
15 0.632515 1 F px 102 -0.632515 4 F px
131 0.574350 5 F px 160 -0.574350 6 F px
14 0.398391 1 F s 101 0.398389 4 F s
130 0.398369 5 F s 159 0.398371 6 F s
Vector 38 Occ=0.000000D+00 E= 2.003592D-01
MO Center= 2.1D-07, -2.0D-08, -4.7D-07, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.545269 1 F py 103 -0.545268 4 F py
132 0.545267 5 F py 161 -0.545273 6 F py
17 -0.448355 1 F pz 104 0.448357 4 F pz
133 -0.448357 5 F pz 162 0.448350 6 F pz
12 -0.181075 1 F py 99 0.181075 4 F py
Vector 39 Occ=0.000000D+00 E= 2.224469D-01
MO Center= -8.7D-08, 5.1D-08, 3.4D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.900989 2 C s 68 -4.900988 3 C s
14 -2.382784 1 F s 101 2.382784 4 F s
130 2.382772 5 F s 159 -2.382772 6 F s
42 1.780034 2 C pz 71 1.780034 3 C pz
15 -1.699599 1 F px 102 -1.699599 4 F px
Vector 40 Occ=0.000000D+00 E= 2.346679D-01
MO Center= 1.0D-06, 2.1D-08, 2.4D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.320668 1 F s 101 -1.320671 4 F s
130 1.320669 5 F s 159 -1.320671 6 F s
15 1.081571 1 F px 102 1.081572 4 F px
40 1.062957 2 C px 69 1.062958 3 C px
133 0.939268 5 F pz 162 0.939269 6 F pz
Vector 41 Occ=0.000000D+00 E= 2.730291D-01
MO Center= 2.2D-07, 1.0D-06, -2.4D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.087241 2 C s 68 5.087236 3 C s
14 -3.126281 1 F s 101 -3.126282 4 F s
130 -3.126250 5 F s 159 -3.126248 6 F s
43 1.518051 2 C s 72 1.518050 3 C s
15 -0.957778 1 F px 102 0.957777 4 F px
Vector 42 Occ=0.000000D+00 E= 2.791382D-01
MO Center= 1.3D-07, 9.7D-07, -4.6D-07, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.712465 1 F py 103 0.712466 4 F py
132 -0.712491 5 F py 161 -0.712471 6 F py
17 -0.585841 1 F pz 104 -0.585839 4 F pz
133 0.585839 5 F pz 162 0.585863 6 F pz
12 -0.189590 1 F py 99 -0.189590 4 F py
Vector 43 Occ=0.000000D+00 E= 2.877814D-01
MO Center= 5.4D-07, -2.0D-06, 1.1D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.804390 1 F py 103 0.804393 4 F py
132 0.804372 5 F py 161 0.804383 6 F py
17 -0.661427 1 F pz 104 -0.661425 4 F pz
133 -0.661421 5 F pz 162 -0.661408 6 F pz
45 -0.629447 2 C py 74 -0.629440 3 C py
Vector 44 Occ=0.000000D+00 E= 2.986510D-01
MO Center= 3.0D-08, 6.9D-07, -5.3D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.624084 2 C s 72 -12.624085 3 C s
46 -3.209705 2 C pz 75 -3.209706 3 C pz
45 -2.639232 2 C py 74 -2.639232 3 C py
44 2.399105 2 C px 73 2.399105 3 C px
39 2.123139 2 C s 68 -2.123143 3 C s
Vector 45 Occ=0.000000D+00 E= 3.028549D-01
MO Center= 5.1D-07, 1.1D-07, -3.8D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.395293 5 F px 160 1.395293 6 F px
15 1.222072 1 F px 102 1.222072 4 F px
44 -1.048447 2 C px 73 -1.048448 3 C px
17 0.699446 1 F pz 104 0.699443 4 F pz
16 0.575134 1 F py 103 0.575139 4 F py
Vector 46 Occ=0.000000D+00 E= 3.166715D-01
MO Center= 1.1D-07, 2.8D-07, 3.3D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.777020 2 C px 73 -3.777022 3 C px
15 -1.879553 1 F px 102 1.879553 4 F px
46 1.684338 2 C pz 75 -1.684332 3 C pz
40 -1.675165 2 C px 69 1.675165 3 C px
133 1.406896 5 F pz 162 -1.406899 6 F pz
Vector 47 Occ=0.000000D+00 E= 3.328248D-01
MO Center= -6.2D-07, 6.8D-07, 1.7D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.753665 2 C pz 75 -1.753664 3 C pz
45 1.441954 2 C py 74 -1.441953 3 C py
44 -1.310728 2 C px 73 1.310727 3 C px
133 0.930805 5 F pz 162 -0.930808 6 F pz
39 -0.843681 2 C s 68 -0.843680 3 C s
Vector 48 Occ=0.000000D+00 E= 3.375815D-01
MO Center= -2.1D-07, -1.6D-07, 6.2D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.369194 2 C py 74 -2.369185 3 C py
46 -1.948068 2 C pz 75 1.948079 3 C pz
16 -1.031813 1 F py 103 1.031817 4 F py
132 1.031825 5 F py 161 -1.031812 6 F py
17 0.848421 1 F pz 104 -0.848416 4 F pz
Vector 49 Occ=0.000000D+00 E= 3.385883D-01
MO Center= 6.2D-07, -1.6D-07, -7.2D-07, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.441048 1 F s 101 -3.441050 4 F s
130 3.441032 5 F s 159 -3.441030 6 F s
10 -1.050839 1 F s 15 1.045688 1 F px
97 1.050839 4 F s 102 1.045688 4 F px
126 -1.050831 5 F s 155 1.050831 6 F s
Vector 50 Occ=0.000000D+00 E= 3.541623D-01
MO Center= 1.3D-07, 4.5D-07, 2.2D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.548727 5 F px 160 -1.548728 6 F px
17 -1.074001 1 F pz 104 1.074002 4 F pz
16 -0.883118 1 F py 103 0.883117 4 F py
44 0.697336 2 C px 73 -0.697334 3 C px
15 -0.689123 1 F px 102 0.689122 4 F px
Vector 51 Occ=0.000000D+00 E= 3.982221D-01
MO Center= 6.7D-08, -2.6D-07, 3.3D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.574262 1 F s 101 5.574261 4 F s
130 -5.574261 5 F s 159 -5.574261 6 F s
40 3.081841 2 C px 69 -3.081842 3 C px
15 2.435795 1 F px 102 -2.435795 4 F px
133 -1.758949 5 F pz 162 1.758946 6 F pz
Vector 52 Occ=0.000000D+00 E= 4.211080D-01
MO Center= -1.1D-07, 1.6D-06, -5.8D-07, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.695212 2 C s 68 10.695189 3 C s
35 -3.479864 2 C s 64 -3.479862 3 C s
14 -1.957557 1 F s 101 -1.957550 4 F s
130 -1.957521 5 F s 159 -1.957529 6 F s
53 -1.854953 2 C dxx 82 -1.854952 3 C dxx
Vector 53 Occ=0.000000D+00 E= 4.327555D-01
MO Center= 2.4D-06, 3.6D-07, -1.6D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.078545 2 C s 72 -32.078545 3 C s
39 11.820197 2 C s 68 -11.820216 3 C s
46 -5.568111 2 C pz 75 -5.568117 3 C pz
45 -4.578461 2 C py 74 -4.578466 3 C py
44 4.161983 2 C px 73 4.161968 3 C px
Vector 54 Occ=0.000000D+00 E= 4.394642D-01
MO Center= -2.0D-06, -1.7D-07, -1.0D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.791816 2 C px 73 -1.791855 3 C px
14 1.546425 1 F s 101 1.546397 4 F s
130 -1.546416 5 F s 159 -1.546390 6 F s
40 1.115926 2 C px 69 -1.115939 3 C px
46 0.799089 2 C pz 75 -0.799037 3 C pz
Vector 55 Occ=0.000000D+00 E= 4.658550D-01
MO Center= 1.9D-07, 5.7D-07, -2.8D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.806658 2 C s 72 -30.806658 3 C s
39 -5.282880 2 C s 68 5.282875 3 C s
46 -5.109108 2 C pz 75 -5.109109 3 C pz
45 -4.201040 2 C py 74 -4.201040 3 C py
44 3.818882 2 C px 73 3.818880 3 C px
Vector 56 Occ=0.000000D+00 E= 4.926180D-01
MO Center= 4.4D-07, -5.8D-07, 2.2D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.933491 2 C py 70 0.933487 3 C py
42 -0.767584 2 C pz 71 -0.767591 3 C pz
37 -0.463540 2 C py 66 -0.463540 3 C py
38 0.381153 2 C pz 67 0.381153 3 C pz
16 -0.225426 1 F py 103 -0.225424 4 F py
Vector 57 Occ=0.000000D+00 E= 6.032002D-01
MO Center= 2.8D-07, 5.9D-06, -5.3D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 29.622624 2 C s 68 -29.622625 3 C s
35 -7.221055 2 C s 64 7.221055 3 C s
14 -6.114591 1 F s 101 6.114591 4 F s
130 6.114471 5 F s 159 -6.114470 6 F s
53 -3.713520 2 C dxx 82 3.713520 3 C dxx
Vector 58 Occ=0.000000D+00 E= 6.199648D-01
MO Center= 8.7D-08, -5.4D-06, 4.8D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.173408 2 C py 70 -2.173407 3 C py
42 -1.787184 2 C pz 71 1.787184 3 C pz
16 -0.548635 1 F py 103 0.548629 4 F py
132 0.548638 5 F py 161 -0.548657 6 F py
37 -0.483061 2 C py 66 0.483060 3 C py
Vector 59 Occ=0.000000D+00 E= 6.271098D-01
MO Center= 1.3D-07, 1.2D-06, -7.6D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.407951 2 C s 68 7.407939 3 C s
42 2.321027 2 C pz 71 -2.321029 3 C pz
14 -1.950538 1 F s 101 -1.950535 4 F s
130 -1.950503 5 F s 159 -1.950502 6 F s
41 1.908572 2 C py 70 -1.908574 3 C py
Vector 60 Occ=0.000000D+00 E= 6.324244D-01
MO Center= 2.4D-07, 1.3D-06, -1.3D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.831917 2 C dxy 83 0.831917 3 C dxy
55 -0.684059 2 C dxz 84 -0.684060 3 C dxz
56 0.304986 2 C dyy 58 -0.305132 2 C dzz
85 0.305125 3 C dyy 87 -0.304992 3 C dzz
16 0.150993 1 F py 103 -0.150971 4 F py
Vector 61 Occ=0.000000D+00 E= 6.900706D-01
MO Center= 4.7D-07, -5.9D-07, 5.6D-07, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.439488 1 F s 101 -4.439492 4 F s
130 4.439827 5 F s 159 -4.439829 6 F s
40 3.920186 2 C px 69 3.920189 3 C px
15 1.817562 1 F px 102 1.817564 4 F px
42 1.748530 2 C pz 71 1.748542 3 C pz
Vector 62 Occ=0.000000D+00 E= 7.045404D-01
MO Center= 2.9D-07, -2.4D-07, 9.7D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.505555 2 C dyy 58 0.505577 2 C dzz
85 0.505556 3 C dyy 87 -0.505575 3 C dzz
54 0.459669 2 C dxy 83 -0.459666 3 C dxy
55 -0.377798 2 C dxz 84 0.377802 3 C dxz
57 -0.199233 2 C dyz 86 0.199235 3 C dyz
Vector 63 Occ=0.000000D+00 E= 7.133292D-01
MO Center= 1.3D-07, 7.6D-07, -5.1D-07, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.775996 2 C s 68 -15.775997 3 C s
42 -9.018366 2 C pz 71 -9.018362 3 C pz
41 -7.415520 2 C py 70 -7.415522 3 C py
40 6.741057 2 C px 69 6.741058 3 C px
14 3.001848 1 F s 101 -3.001850 4 F s
Vector 64 Occ=0.000000D+00 E= 8.853573D-01
MO Center= 5.7D-08, 1.5D-07, -3.5D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.129865 2 C s 68 10.129868 3 C s
14 -3.190736 1 F s 101 -3.190736 4 F s
130 -3.190410 5 F s 159 -3.190408 6 F s
35 -2.276739 2 C s 64 -2.276740 3 C s
42 1.514022 2 C pz 71 -1.514021 3 C pz
Vector 65 Occ=0.000000D+00 E= 8.958060D-01
MO Center= 2.3D-07, 3.2D-06, -2.4D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.105635 2 C px 69 -11.105636 3 C px
14 7.833782 1 F s 101 7.833782 4 F s
130 -7.833925 5 F s 159 -7.833927 6 F s
42 4.952596 2 C pz 71 -4.952606 3 C pz
41 4.072391 2 C py 70 -4.072373 3 C py
Vector 66 Occ=0.000000D+00 E= 9.743853D-01
MO Center= 3.5D-07, -2.0D-06, 1.9D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.194984 2 C dxy 83 -1.194992 3 C dxy
55 -0.982616 2 C dxz 84 0.982605 3 C dxz
56 0.438176 2 C dyy 58 -0.438205 2 C dzz
85 -0.438203 3 C dyy 87 0.438185 3 C dzz
57 0.172598 2 C dyz 86 -0.172578 3 C dyz
Vector 67 Occ=0.000000D+00 E= 1.044522D+00
MO Center= 8.6D-08, 1.4D-07, -1.2D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.293637 2 C py 70 -1.293628 3 C py
56 -1.249806 2 C dyy 58 1.249723 2 C dzz
85 -1.249808 3 C dyy 87 1.249719 3 C dzz
54 1.136036 2 C dxy 83 1.136033 3 C dxy
42 -1.063793 2 C pz 71 1.063805 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.049594D+00
MO Center= 2.2D-07, 4.7D-07, -3.8D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.057020 2 C s 68 5.057021 3 C s
35 -2.898894 2 C s 64 -2.898894 3 C s
53 -2.149912 2 C dxx 82 -2.149913 3 C dxx
56 -1.618383 2 C dyy 85 -1.618378 3 C dyy
55 -1.560482 2 C dxz 84 -1.560492 3 C dxz
Vector 69 Occ=0.000000D+00 E= 1.099776D+00
MO Center= 3.2D-07, 4.1D-07, -4.3D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.630232 2 C px 69 3.630233 3 C px
14 2.878816 1 F s 101 -2.878818 4 F s
130 2.878819 5 F s 159 -2.878818 6 F s
10 2.583457 1 F s 97 -2.583457 4 F s
126 2.583461 5 F s 155 -2.583460 6 F s
Vector 70 Occ=0.000000D+00 E= 1.233577D+00
MO Center= 1.5D-06, -1.2D-06, -1.9D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.349267 2 C s 68 4.349275 3 C s
14 -1.590163 1 F s 101 -1.590168 4 F s
130 -1.590172 5 F s 159 -1.590168 6 F s
11 -0.949997 1 F px 98 0.950001 4 F px
42 0.815863 2 C pz 71 -0.815867 3 C pz
Vector 71 Occ=0.000000D+00 E= 1.242235D+00
MO Center= -3.3D-08, 1.5D-06, 1.8D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.568698 2 C s 72 -10.568698 3 C s
39 -4.716981 2 C s 68 4.716970 3 C s
46 -2.284389 2 C pz 75 -2.284387 3 C pz
42 -2.209582 2 C pz 71 -2.209577 3 C pz
14 2.148024 1 F s 101 -2.148023 4 F s
Vector 72 Occ=0.000000D+00 E= 1.266788D+00
MO Center= 8.9D-07, -6.9D-07, -6.4D-07, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.696833 1 F py 99 -0.696826 4 F py
128 0.696861 5 F py 157 -0.696847 6 F py
13 -0.572991 1 F pz 100 0.573000 4 F pz
129 -0.572962 5 F pz 158 0.572979 6 F pz
16 -0.337609 1 F py 103 0.337600 4 F py
Vector 73 Occ=0.000000D+00 E= 1.279492D+00
MO Center= 1.0D-06, 1.2D-07, -7.8D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.942631 1 F s 97 -2.942633 4 F s
126 2.942566 5 F s 155 -2.942567 6 F s
14 -2.368662 1 F s 101 2.368664 4 F s
130 -2.368611 5 F s 159 2.368609 6 F s
6 -0.977738 1 F s 93 0.977739 4 F s
Vector 74 Occ=0.000000D+00 E= 1.290873D+00
MO Center= -5.0D-05, -1.8D-05, -2.2D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.277123 2 C dxx 82 -2.277164 3 C dxx
57 2.234140 2 C dyz 86 2.234274 3 C dyz
10 2.201812 1 F s 97 2.202114 4 F s
126 -2.201961 5 F s 155 -2.202260 6 F s
40 2.174256 2 C px 69 -2.174561 3 C px
Vector 75 Occ=0.000000D+00 E= 1.291482D+00
MO Center= 5.1D-05, 1.9D-05, 2.2D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.428290 2 C s 72 -19.428290 3 C s
39 12.514492 2 C s 68 -12.514485 3 C s
42 -4.123473 2 C pz 71 -4.123568 3 C pz
41 -3.390588 2 C py 70 -3.390665 3 C py
46 -3.178656 2 C pz 75 -3.178710 3 C pz
Vector 76 Occ=0.000000D+00 E= 1.303281D+00
MO Center= -5.0D-07, 3.4D-07, -1.7D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.586470 2 C s 68 8.586488 3 C s
10 -2.853963 1 F s 97 -2.853960 4 F s
126 -2.853932 5 F s 155 -2.853931 6 F s
56 -1.818713 2 C dyy 85 -1.818716 3 C dyy
58 -1.798374 2 C dzz 87 -1.798375 3 C dzz
Vector 77 Occ=0.000000D+00 E= 1.317695D+00
MO Center= -1.9D-07, 5.2D-07, 9.0D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.808714 1 F py 99 0.808715 4 F py
128 -0.808699 5 F py 157 -0.808701 6 F py
13 -0.664982 1 F pz 100 -0.664980 4 F pz
129 0.664967 5 F pz 158 0.664966 6 F pz
54 0.583747 2 C dxy 83 -0.583748 3 C dxy
Vector 78 Occ=0.000000D+00 E= 1.329161D+00
MO Center= 8.2D-07, -9.0D-07, -1.1D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.764738 1 F py 99 0.764739 4 F py
128 0.764757 5 F py 157 0.764754 6 F py
13 -0.628821 1 F pz 100 -0.628821 4 F pz
129 -0.628833 5 F pz 158 -0.628834 6 F pz
16 -0.503917 1 F py 103 -0.503918 4 F py
Vector 79 Occ=0.000000D+00 E= 1.344772D+00
MO Center= -7.4D-07, 1.8D-07, -4.9D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.249304 2 C s 68 -22.249302 3 C s
43 -8.220288 2 C s 72 8.220287 3 C s
35 -6.477342 2 C s 64 6.477341 3 C s
56 -4.469669 2 C dyy 85 4.469669 3 C dyy
58 -4.417879 2 C dzz 87 4.417876 3 C dzz
Vector 80 Occ=0.000000D+00 E= 1.354464D+00
MO Center= 5.1D-08, 9.4D-07, 2.2D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.055988 1 F s 97 4.055985 4 F s
126 -4.055984 5 F s 155 -4.055983 6 F s
40 1.840826 2 C px 69 -1.840823 3 C px
44 -1.798352 2 C px 73 1.798351 3 C px
14 -1.359854 1 F s 101 -1.359847 4 F s
Vector 81 Occ=0.000000D+00 E= 1.370037D+00
MO Center= -7.4D-07, 1.2D-06, 5.7D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.051815 2 C py 74 -1.051814 3 C py
46 -0.864870 2 C pz 75 0.864871 3 C pz
12 0.775623 1 F py 99 -0.775625 4 F py
128 -0.775635 5 F py 157 0.775637 6 F py
13 -0.637786 1 F pz 100 0.637782 4 F pz
Vector 82 Occ=0.000000D+00 E= 1.383491D+00
MO Center= -1.5D-07, -4.9D-07, -1.2D-06, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.790450 2 C px 69 -3.790446 3 C px
10 2.317013 1 F s 97 2.317003 4 F s
126 -2.316982 5 F s 155 -2.316969 6 F s
14 2.010740 1 F s 101 2.010747 4 F s
130 -2.010760 5 F s 159 -2.010766 6 F s
Vector 83 Occ=0.000000D+00 E= 1.391273D+00
MO Center= 1.8D-06, -1.9D-06, -2.7D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.851198 2 C s 68 2.851160 3 C s
58 -1.183837 2 C dzz 87 -1.183838 3 C dzz
56 -1.085086 2 C dyy 85 -1.085087 3 C dyy
127 1.043653 5 F px 156 -1.043648 6 F px
53 -0.898010 2 C dxx 82 -0.898013 3 C dxx
Vector 84 Occ=0.000000D+00 E= 1.400078D+00
MO Center= -2.0D-06, 1.5D-06, 2.5D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.343105 2 C s 68 -12.343115 3 C s
10 -3.721339 1 F s 97 3.721339 4 F s
126 3.721357 5 F s 155 -3.721363 6 F s
57 2.583132 2 C dyz 86 -2.583129 3 C dyz
43 -1.707941 2 C s 72 1.707941 3 C s
Vector 85 Occ=0.000000D+00 E= 1.408567D+00
MO Center= -1.7D-07, 6.6D-07, 3.6D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.045000 2 C px 69 1.044996 3 C px
10 1.031674 1 F s 97 -1.031670 4 F s
126 1.031674 5 F s 155 -1.031675 6 F s
131 0.906767 5 F px 160 0.906768 6 F px
127 -0.885860 5 F px 156 -0.885861 6 F px
Vector 86 Occ=0.000000D+00 E= 1.466113D+00
MO Center= 8.2D-07, 3.7D-07, 1.3D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.617568 1 F s 97 -1.617570 4 F s
126 1.617603 5 F s 155 -1.617607 6 F s
11 0.960968 1 F px 98 0.960969 4 F px
129 0.795005 5 F pz 158 0.795006 6 F pz
128 0.653709 5 F py 157 0.653710 6 F py
Vector 87 Occ=0.000000D+00 E= 1.491360D+00
MO Center= 2.0D-07, 4.3D-07, -3.9D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.326410 2 C s 72 -10.326410 3 C s
42 7.157072 2 C pz 71 7.157069 3 C pz
41 5.885019 2 C py 70 5.885018 3 C py
39 -5.497470 2 C s 68 5.497468 3 C s
40 -5.349674 2 C px 69 -5.349671 3 C px
Vector 88 Occ=0.000000D+00 E= 1.511476D+00
MO Center= -3.4D-07, 1.9D-07, -3.4D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.724375 1 F s 97 3.724373 4 F s
126 3.724303 5 F s 155 3.724304 6 F s
53 -1.681695 2 C dxx 82 -1.681691 3 C dxx
11 1.596691 1 F px 98 -1.596691 4 F px
39 1.286185 2 C s 58 -1.290197 2 C dzz
Vector 89 Occ=0.000000D+00 E= 1.728197D+00
MO Center= 2.6D-06, 1.5D-06, 4.8D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.706874 2 C s 68 -10.706874 3 C s
43 5.548273 2 C s 72 -5.548273 3 C s
53 -5.339277 2 C dxx 82 5.339269 3 C dxx
35 -5.239961 2 C s 64 5.239961 3 C s
10 4.070081 1 F s 97 -4.070101 4 F s
Vector 90 Occ=0.000000D+00 E= 1.743495D+00
MO Center= -2.2D-06, -2.5D-07, -1.4D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.598251 2 C px 69 -4.598257 3 C px
10 2.086773 1 F s 97 2.086739 4 F s
126 -2.086792 5 F s 155 -2.086758 6 F s
42 2.050598 2 C pz 71 -2.050592 3 C pz
14 1.844918 1 F s 101 1.844942 4 F s
Vector 91 Occ=0.000000D+00 E= 1.931370D+00
MO Center= 8.1D-06, -8.4D-06, -1.1D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.661889 5 F dxy 170 0.661882 6 F dxy
142 -0.544255 5 F dxz 171 -0.544248 6 F dxz
25 0.371047 1 F dxy 112 0.371051 4 F dxy
27 0.349353 1 F dyy 29 -0.349356 1 F dzz
114 0.349358 4 F dyy 116 -0.349360 4 F dzz
Vector 92 Occ=0.000000D+00 E= 1.935329D+00
MO Center= -7.6D-06, 8.6D-06, 1.0D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.660508 5 F dxy 170 -0.660515 6 F dxy
142 -0.543115 5 F dxz 171 0.543122 6 F dxz
27 -0.390868 1 F dyy 29 0.390866 1 F dzz
114 0.390863 4 F dyy 116 -0.390863 4 F dzz
25 -0.255106 1 F dxy 112 0.255105 4 F dxy
Vector 93 Occ=0.000000D+00 E= 1.944116D+00
MO Center= 7.6D-07, -5.4D-07, -9.5D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.379501 1 F dyy 29 -0.379503 1 F dzz
114 -0.379501 4 F dyy 116 0.379503 4 F dzz
141 0.378984 5 F dxy 170 -0.378984 6 F dxy
143 -0.342104 5 F dyy 145 0.342105 5 F dzz
172 0.342102 6 F dyy 174 -0.342106 6 F dzz
Vector 94 Occ=0.000000D+00 E= 1.994566D+00
MO Center= 4.9D-07, -7.4D-08, -4.2D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.748701 1 F dyz 115 -0.748705 4 F dyz
144 0.485741 5 F dyz 173 -0.485746 6 F dyz
140 0.374357 5 F dxx 169 -0.374356 6 F dxx
36 0.322132 2 C px 65 0.322132 3 C px
143 -0.222030 5 F dyy 172 0.222019 6 F dyy
Vector 95 Occ=0.000000D+00 E= 1.998492D+00
MO Center= -4.6D-07, 7.5D-07, 5.0D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.619853 2 C py 70 -0.619858 3 C py
42 -0.509692 2 C pz 71 0.509686 3 C pz
25 -0.408689 1 F dxy 112 -0.408692 4 F dxy
143 0.378839 5 F dyy 145 -0.378843 5 F dzz
172 0.378845 6 F dyy 174 -0.378840 6 F dzz
Vector 96 Occ=0.000000D+00 E= 2.136102D+00
MO Center= 2.9D-07, 6.9D-07, 1.4D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.643522 2 C px 69 -4.643524 3 C px
14 2.185666 1 F s 101 2.185668 4 F s
130 -2.185671 5 F s 159 -2.185674 6 F s
10 2.074581 1 F s 42 2.070775 2 C pz
71 -2.070777 3 C pz 97 2.074580 4 F s
Vector 97 Occ=0.000000D+00 E= 2.196185D+00
MO Center= 2.8D-05, -2.5D-05, -3.6D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.751708 2 C s 68 1.751927 3 C s
10 0.866349 1 F s 97 0.866449 4 F s
126 0.866446 5 F s 155 0.866354 6 F s
28 0.782493 1 F dyz 115 0.782533 4 F dyz
53 -0.757512 2 C dxx 82 -0.757649 3 C dxx
Vector 98 Occ=0.000000D+00 E= 2.197098D+00
MO Center= -2.6D-05, 2.8D-05, 3.4D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.628453 2 C s 68 -4.628371 3 C s
53 -2.923247 2 C dxx 82 2.923213 3 C dxx
35 -2.876954 2 C s 64 2.876943 3 C s
58 -2.062321 2 C dzz 87 2.062313 3 C dzz
10 2.051372 1 F s 97 -2.051334 4 F s
Vector 99 Occ=0.000000D+00 E= 2.201852D+00
MO Center= -2.6D-07, -2.2D-06, 1.3D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.543281 1 F dxy 112 -0.543288 4 F dxy
141 0.476436 5 F dxy 170 -0.476448 6 F dxy
26 -0.446741 1 F dxz 113 0.446731 4 F dxz
142 -0.391936 5 F dxz 171 0.391921 6 F dxz
33 -0.378575 2 C py 62 -0.378575 3 C py
Vector 100 Occ=0.000000D+00 E= 2.208297D+00
MO Center= -1.7D-06, 4.3D-06, -5.2D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.710750 1 F s 97 -0.710744 4 F s
126 0.710834 5 F s 155 -0.710827 6 F s
40 0.697365 2 C px 69 0.697369 3 C px
26 -0.663327 1 F dxz 113 0.663294 4 F dxz
25 -0.545402 1 F dxy 112 0.545440 4 F dxy
Vector 101 Occ=0.000000D+00 E= 2.212071D+00
MO Center= 6.5D-07, -4.8D-06, 4.0D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.605720 1 F dxy 112 0.605681 4 F dxy
54 0.557748 2 C dxy 83 0.557761 3 C dxy
26 -0.498026 1 F dxz 113 -0.498074 4 F dxz
55 -0.458623 2 C dxz 84 -0.458609 3 C dxz
143 0.457853 5 F dyy 145 -0.457845 5 F dzz
Vector 102 Occ=0.000000D+00 E= 2.482705D+00
MO Center= 4.0D-08, 3.0D-07, -1.8D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.886471 2 C dyy 58 -0.886476 2 C dzz
85 0.886473 3 C dyy 87 -0.886474 3 C dzz
54 -0.805835 2 C dxy 83 -0.805828 3 C dxy
141 0.708572 5 F dxy 170 0.708574 6 F dxy
55 0.662603 2 C dxz 84 0.662610 3 C dxz
Vector 103 Occ=0.000000D+00 E= 2.528575D+00
MO Center= 1.4D-08, -1.2D-07, -7.2D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.795504 2 C px 69 1.795505 3 C px
10 1.570325 1 F s 97 -1.570326 4 F s
126 1.570317 5 F s 155 -1.570315 6 F s
14 1.489570 1 F s 101 -1.489570 4 F s
130 1.489561 5 F s 159 -1.489559 6 F s
Vector 104 Occ=0.000000D+00 E= 2.657753D+00
MO Center= -9.3D-08, 1.9D-06, -1.2D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.772741 2 C px 69 -3.772741 3 C px
14 2.235548 1 F s 101 2.235547 4 F s
130 -2.235566 5 F s 159 -2.235567 6 F s
42 1.682471 2 C pz 71 -1.682472 3 C pz
10 1.502469 1 F s 97 1.502467 4 F s
Vector 105 Occ=0.000000D+00 E= 2.666258D+00
MO Center= 3.6D-07, -1.1D-06, 1.2D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.399252 2 C dxy 83 -1.399256 3 C dxy
55 -1.150570 2 C dxz 84 1.150565 3 C dxz
25 0.772321 1 F dxy 112 -0.772316 4 F dxy
26 -0.635055 1 F dxz 113 0.635061 4 F dxz
143 -0.517466 5 F dyy 145 0.517465 5 F dzz
Vector 106 Occ=0.000000D+00 E= 2.754511D+00
MO Center= 3.8D-07, 7.2D-09, -3.7D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.839934 2 C py 66 0.839935 3 C py
38 -0.690647 2 C pz 67 -0.690647 3 C pz
33 -0.580742 2 C py 62 -0.580743 3 C py
34 0.477525 2 C pz 63 0.477525 3 C pz
25 -0.405864 1 F dxy 112 0.405864 4 F dxy
Vector 107 Occ=0.000000D+00 E= 2.763483D+00
MO Center= 5.2D-07, 4.1D-07, -3.4D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.824718 2 C s 68 2.824718 3 C s
10 -2.102049 1 F s 97 -2.102051 4 F s
126 -2.102023 5 F s 155 -2.102023 6 F s
11 -1.124352 1 F px 98 1.124353 4 F px
42 1.116298 2 C pz 71 -1.116298 3 C pz
Vector 108 Occ=0.000000D+00 E= 2.903396D+00
MO Center= 4.8D-08, 3.2D-07, -9.3D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.084446 2 C py 66 -1.084446 3 C py
38 -0.891704 2 C pz 67 0.891704 3 C pz
33 -0.708300 2 C py 62 0.708300 3 C py
41 -0.632191 2 C py 70 0.632194 3 C py
34 0.582415 2 C pz 63 -0.582415 3 C pz
Vector 109 Occ=0.000000D+00 E= 3.023266D+00
MO Center= 7.3D-07, -2.5D-07, -7.4D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.961113 2 C s 68 1.961112 3 C s
58 -0.695501 2 C dzz 87 -0.695501 3 C dzz
56 -0.671191 2 C dyy 85 -0.671194 3 C dyy
26 0.647030 1 F dxz 113 0.647032 4 F dxz
55 0.629151 2 C dxz 84 0.629157 3 C dxz
Vector 110 Occ=0.000000D+00 E= 3.041391D+00
MO Center= 1.9D-07, 4.5D-07, 2.1D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.023005 1 F s 97 -4.023006 4 F s
126 -4.023024 5 F s 155 4.023026 6 F s
35 -3.976333 2 C s 64 3.976332 3 C s
53 -3.083153 2 C dxx 82 3.083154 3 C dxx
57 -3.012060 2 C dyz 86 3.012059 3 C dyz
Vector 111 Occ=0.000000D+00 E= 3.055987D+00
MO Center= 2.3D-07, 4.1D-07, -3.2D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.549463 2 C dyy 52 -0.549459 2 C dzz
79 -0.549463 3 C dyy 81 0.549460 3 C dzz
48 -0.499480 2 C dxy 77 0.499478 3 C dxy
49 0.410697 2 C dxz 78 -0.410700 3 C dxz
37 0.296512 2 C py 66 0.296513 3 C py
Vector 112 Occ=0.000000D+00 E= 3.088017D+00
MO Center= -2.4D-08, 6.5D-07, 5.6D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.170672 2 C s 68 3.170670 3 C s
55 -2.294992 2 C dxz 84 -2.294997 3 C dxz
54 -1.887107 2 C dxy 83 -1.887099 3 C dxy
35 -1.871116 2 C s 57 1.877469 2 C dyz
64 -1.871116 3 C s 86 1.877470 3 C dyz
Vector 113 Occ=0.000000D+00 E= 3.130412D+00
MO Center= 8.0D-07, 4.7D-07, 1.6D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.685814 2 C s 72 -7.685814 3 C s
10 4.325441 1 F s 97 -4.325439 4 F s
126 -4.325392 5 F s 155 4.325391 6 F s
53 -4.010549 2 C dxx 82 4.010547 3 C dxx
39 3.716128 2 C s 68 -3.716130 3 C s
Vector 114 Occ=0.000000D+00 E= 3.191993D+00
MO Center= -1.5D-08, 2.3D-07, -4.3D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.375971 2 C dxx 82 4.375977 3 C dxx
57 -4.293517 2 C dyz 86 -4.293512 3 C dyz
55 -3.902802 2 C dxz 84 -3.902795 3 C dxz
54 -3.209146 2 C dxy 83 -3.209150 3 C dxy
10 -3.064289 1 F s 97 -3.064296 4 F s
Vector 115 Occ=0.000000D+00 E= 3.215553D+00
MO Center= 5.1D-07, 7.9D-08, -6.0D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.919517 2 C dxy 77 0.919519 3 C dxy
49 -0.756092 2 C dxz 78 -0.756092 3 C dxz
54 -0.385306 2 C dxy 83 -0.385299 3 C dxy
50 0.337179 2 C dyy 52 -0.337178 2 C dzz
79 0.337178 3 C dyy 81 -0.337179 3 C dzz
Vector 116 Occ=0.000000D+00 E= 3.236049D+00
MO Center= 4.1D-07, 3.2D-07, -2.9D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.675846 2 C s 68 1.675847 3 C s
57 0.833523 2 C dyz 86 0.833523 3 C dyz
51 -0.664383 2 C dyz 80 -0.664384 3 C dyz
38 0.654420 2 C pz 67 -0.654420 3 C pz
37 0.538108 2 C py 66 -0.538109 3 C py
Vector 117 Occ=0.000000D+00 E= 3.305738D+00
MO Center= 5.8D-08, 2.8D-07, -5.2D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.744793 2 C px 65 1.744794 3 C px
10 1.319177 1 F s 97 -1.319178 4 F s
126 1.319298 5 F s 155 -1.319299 6 F s
53 -1.098539 2 C dxx 82 1.098540 3 C dxx
57 1.077905 2 C dyz 86 -1.077902 3 C dyz
Vector 118 Occ=0.000000D+00 E= 3.345402D+00
MO Center= 1.1D-09, 6.5D-07, 5.6D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.969245 2 C dxy 77 -0.969244 3 C dxy
54 -0.900267 2 C dxy 83 0.900265 3 C dxy
49 -0.796975 2 C dxz 78 0.796975 3 C dxz
55 0.740231 2 C dxz 84 -0.740233 3 C dxz
50 0.355414 2 C dyy 52 -0.355409 2 C dzz
Vector 119 Occ=0.000000D+00 E= 3.451960D+00
MO Center= -3.6D-08, 3.6D-07, -1.1D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.838485 2 C px 69 -1.838486 3 C px
36 -1.647862 2 C px 65 1.647862 3 C px
53 1.438522 2 C dxx 82 1.438518 3 C dxx
57 -1.411412 2 C dyz 86 -1.411413 3 C dyz
14 1.318521 1 F s 101 1.318522 4 F s
Vector 120 Occ=0.000000D+00 E= 3.559564D+00
MO Center= 2.0D-07, 4.2D-07, -2.1D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.650795 2 C dyy 58 0.650793 2 C dzz
85 -0.650796 3 C dyy 87 0.650791 3 C dzz
41 0.641266 2 C py 70 -0.641263 3 C py
50 0.627162 2 C dyy 52 -0.627163 2 C dzz
79 0.627163 3 C dyy 81 -0.627162 3 C dzz
Vector 121 Occ=0.000000D+00 E= 3.634322D+00
MO Center= 1.7D-07, 4.7D-07, -2.3D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.485537 2 C pz 71 -4.485537 3 C pz
43 4.421740 2 C s 72 -4.421740 3 C s
39 4.168648 2 C s 68 -4.168648 3 C s
41 -3.688304 2 C py 70 -3.688305 3 C py
40 3.352789 2 C px 69 3.352788 3 C px
Vector 122 Occ=0.000000D+00 E= 3.723919D+00
MO Center= 8.0D-07, -4.2D-07, -1.2D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.443429 2 C s 68 -8.443433 3 C s
35 -2.189242 2 C s 64 2.189246 3 C s
43 1.946399 2 C s 72 -1.946399 3 C s
10 1.703796 1 F s 97 -1.703801 4 F s
126 -1.703873 5 F s 155 1.703865 6 F s
Vector 123 Occ=0.000000D+00 E= 3.756404D+00
MO Center= -6.6D-07, 9.1D-07, 5.4D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.699626 1 F s 97 3.699622 4 F s
126 3.699598 5 F s 155 3.699599 6 F s
39 2.453676 2 C s 68 2.453663 3 C s
35 -2.211392 2 C s 64 -2.211388 3 C s
11 1.550176 1 F px 98 -1.550175 4 F px
Vector 124 Occ=0.000000D+00 E= 3.865634D+00
MO Center= 5.6D-07, 1.3D-07, -3.4D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.355225 1 F s 97 -3.355228 4 F s
126 3.355166 5 F s 155 -3.355166 6 F s
27 -1.077384 1 F dyy 114 1.077385 4 F dyy
14 -1.063595 1 F s 29 -1.062495 1 F dzz
101 1.063595 4 F s 116 1.062495 4 F dzz
Vector 125 Occ=0.000000D+00 E= 4.083650D+00
MO Center= 3.7D-07, 4.4D-07, 2.9D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.813359 1 F s 97 4.813360 4 F s
126 -4.813927 5 F s 155 -4.813930 6 F s
40 3.555319 2 C px 69 -3.555320 3 C px
42 1.585549 2 C pz 71 -1.585549 3 C pz
27 -1.302289 1 F dyy 29 -1.297581 1 F dzz
Vector 126 Occ=0.000000D+00 E= 4.122952D+00
MO Center= 1.4D-06, -4.4D-07, -8.5D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.347151 1 F s 97 3.347157 4 F s
126 3.346428 5 F s 155 3.346425 6 F s
39 -1.922414 2 C s 68 -1.922414 3 C s
24 -1.125623 1 F dxx 111 -1.125625 4 F dxx
145 -1.020912 5 F dzz 174 -1.020911 6 F dzz
Vector 127 Occ=0.000000D+00 E= 4.171496D+00
MO Center= -2.1D-07, -1.1D-07, -5.1D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.470253 1 F s 97 -1.470250 4 F s
126 1.441241 5 F s 155 -1.441239 6 F s
24 -1.112145 1 F dxx 111 1.112144 4 F dxx
36 -0.992054 2 C px 65 -0.992054 3 C px
145 -0.816102 5 F dzz 174 0.816101 6 F dzz
Vector 128 Occ=0.000000D+00 E= 4.172562D+00
MO Center= -8.0D-07, 7.9D-07, 5.8D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.663446 2 C s 72 -8.663445 3 C s
10 4.053929 1 F s 97 -4.053923 4 F s
126 -4.064349 5 F s 155 4.064351 6 F s
39 -1.554334 2 C s 68 1.554332 3 C s
14 -1.491622 1 F s 101 1.491621 4 F s
Vector 129 Occ=0.000000D+00 E= 4.403872D+00
MO Center= 9.7D-08, 4.2D-07, -2.6D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.553569 1 F s 97 1.553569 4 F s
126 -1.553522 5 F s 155 -1.553522 6 F s
36 -1.232673 2 C px 65 1.232674 3 C px
53 -1.157669 2 C dxx 82 -1.157669 3 C dxx
14 -1.148622 1 F s 101 -1.148622 4 F s
Vector 130 Occ=0.000000D+00 E= 4.669575D+00
MO Center= 1.6D-07, 3.3D-07, -2.5D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.364301 2 C s 68 -3.364301 3 C s
35 -2.093225 2 C s 64 2.093225 3 C s
38 2.058387 2 C pz 67 2.058387 3 C pz
37 1.692542 2 C py 66 1.692543 3 C py
43 -1.648413 2 C s 72 1.648413 3 C s
Vector 131 Occ=0.000000D+00 E= 6.221608D+00
MO Center= 3.1D-06, -2.1D-06, -2.8D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.588507 1 F py 95 -0.588509 4 F py
124 0.588506 5 F py 153 -0.588505 6 F py
4 -0.486177 1 F py 9 -0.483908 1 F pz
91 0.486179 4 F py 96 0.483910 4 F pz
120 -0.486177 5 F py 125 -0.483911 5 F pz
Vector 132 Occ=0.000000D+00 E= 6.245280D+00
MO Center= -1.5D-06, 2.8D-06, 3.1D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.594337 1 F py 95 0.594337 4 F py
124 -0.594451 5 F py 153 -0.594453 6 F py
4 -0.486511 1 F py 9 -0.488710 1 F pz
91 -0.486510 4 F py 96 -0.488708 4 F pz
120 0.486604 5 F py 125 0.488800 5 F pz
Vector 133 Occ=0.000000D+00 E= 6.249175D+00
MO Center= 9.9D-07, -1.7D-06, -2.5D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.596860 1 F py 95 0.596861 4 F py
124 0.596750 5 F py 153 0.596747 6 F py
9 -0.490781 1 F pz 96 -0.490782 4 F pz
125 -0.490686 5 F pz 154 -0.490686 6 F pz
4 -0.487295 1 F py 91 -0.487296 4 F py
Vector 134 Occ=0.000000D+00 E= 6.286047D+00
MO Center= -1.9D-06, 1.6D-06, 1.6D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.603445 1 F py 95 -0.603446 4 F py
124 -0.603414 5 F py 153 0.603416 6 F py
9 -0.496113 1 F pz 96 0.496109 4 F pz
125 0.496149 5 F pz 154 -0.496149 6 F pz
4 -0.487742 1 F py 91 0.487742 4 F py
Vector 135 Occ=0.000000D+00 E= 6.289796D+00
MO Center= 3.8D-07, -6.4D-07, -1.1D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.752253 5 F px 152 -0.752252 6 F px
39 0.683199 2 C s 68 0.683198 3 C s
119 -0.610625 5 F px 148 0.610624 6 F px
9 0.581686 1 F pz 96 -0.581688 4 F pz
127 -0.497861 5 F px 156 0.497860 6 F px
Vector 136 Occ=0.000000D+00 E= 6.322688D+00
MO Center= 2.1D-06, -1.5D-06, -2.2D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.731469 5 F px 152 0.731468 6 F px
9 0.608379 1 F pz 96 0.608383 4 F pz
119 -0.582961 5 F px 148 -0.582960 6 F px
127 -0.530427 5 F px 156 -0.530426 6 F px
8 0.500259 1 F py 95 0.500257 4 F py
Vector 137 Occ=0.000000D+00 E= 6.355029D+00
MO Center= 2.7D-06, 3.4D-06, 3.8D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.708696 5 F px 152 -0.708701 6 F px
9 -0.608674 1 F pz 96 0.608676 4 F pz
40 -0.566545 2 C px 69 0.566539 3 C px
119 -0.559224 5 F px 148 0.559228 6 F px
8 -0.500490 1 F py 95 0.500491 4 F py
Vector 138 Occ=0.000000D+00 E= 6.381444D+00
MO Center= -4.4D-06, -7.3D-07, -1.2D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.163688 2 C s 72 -5.163688 3 C s
42 1.623169 2 C pz 71 1.623168 3 C pz
41 1.334678 2 C py 70 1.334678 3 C py
40 -1.213255 2 C px 69 -1.213257 3 C px
14 -1.119049 1 F s 101 1.119050 4 F s
Vector 139 Occ=0.000000D+00 E= 6.442655D+00
MO Center= 3.5D-07, -9.3D-08, -4.7D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.903124 2 C s 68 0.903123 3 C s
10 -0.846202 1 F s 97 -0.846202 4 F s
126 -0.846201 5 F s 155 -0.846201 6 F s
7 0.772280 1 F px 94 -0.772280 4 F px
11 -0.686923 1 F px 98 0.686923 4 F px
Vector 140 Occ=0.000000D+00 E= 6.726036D+00
MO Center= -2.5D-07, 3.3D-07, -4.7D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.107966 2 C pz 67 1.107966 3 C pz
55 1.082612 2 C dxz 84 -1.082612 3 C dxz
43 -0.994997 2 C s 72 0.994997 3 C s
37 0.911044 2 C py 66 0.911044 3 C py
54 0.890198 2 C dxy 83 -0.890197 3 C dxy
Vector 141 Occ=0.000000D+00 E= 6.816169D+00
MO Center= 7.3D-07, -2.6D-07, -7.5D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.858313 1 F px 94 0.858313 4 F px
36 0.671378 2 C px 65 0.671378 3 C px
3 -0.620316 1 F px 90 -0.620317 4 F px
125 0.617830 5 F pz 154 0.617829 6 F pz
124 0.508023 5 F py 153 0.508023 6 F py
Vector 142 Occ=0.000000D+00 E= 6.981312D+00
MO Center= -5.3D-08, 7.6D-07, 4.5D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.682855 2 C px 69 -2.682856 3 C px
14 1.534491 1 F s 101 1.534491 4 F s
130 -1.534491 5 F s 159 -1.534492 6 F s
42 1.196417 2 C pz 71 -1.196418 3 C pz
41 0.983781 2 C py 70 -0.983778 3 C py
Vector 143 Occ=0.000000D+00 E= 8.463585D+00
MO Center= 3.3D-07, 2.8D-07, -4.2D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.670618 2 C s 64 4.670619 3 C s
39 4.214251 2 C s 68 4.214253 3 C s
47 -2.227816 2 C dxx 76 -2.227816 3 C dxx
50 -2.191069 2 C dyy 52 -2.191096 2 C dzz
79 -2.191070 3 C dyy 81 -2.191097 3 C dzz
Vector 144 Occ=0.000000D+00 E= 8.841912D+00
MO Center= 1.7D-07, 4.9D-07, -1.8D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.663332 2 C s 68 -8.663331 3 C s
35 3.562100 2 C s 64 -3.562099 3 C s
53 -2.654523 2 C dxx 82 2.654523 3 C dxx
58 -2.439695 2 C dzz 87 2.439695 3 C dzz
56 -2.420334 2 C dyy 85 2.420333 3 C dyy
Vector 145 Occ=0.000000D+00 E= 8.972023D+00
MO Center= 7.1D-06, -7.3D-06, -9.2D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.741373 5 F dxy 164 -0.741365 6 F dxy
136 -0.609612 5 F dxz 165 0.609606 6 F dxz
21 -0.449753 1 F dyy 23 0.449753 1 F dzz
108 0.449757 4 F dyy 110 -0.449758 4 F dzz
141 -0.346971 5 F dxy 170 0.346968 6 F dxy
Vector 146 Occ=0.000000D+00 E= 8.979519D+00
MO Center= -5.0D-06, 8.2D-06, 9.7D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.746959 5 F dxy 164 0.746968 6 F dxy
136 -0.614202 5 F dxz 165 -0.614209 6 F dxz
21 0.442054 1 F dyy 23 -0.442054 1 F dzz
108 0.442050 4 F dyy 110 -0.442051 4 F dzz
141 -0.351757 5 F dxy 170 -0.351761 6 F dxy
Vector 147 Occ=0.000000D+00 E= 8.990978D+00
MO Center= -3.4D-07, -1.5D-06, -2.2D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.510642 5 F dxy 164 -0.510639 6 F dxy
21 0.457063 1 F dyy 23 -0.457062 1 F dzz
108 -0.457063 4 F dyy 110 0.457061 4 F dzz
136 -0.419873 5 F dxz 165 0.419871 6 F dxz
137 -0.352389 5 F dyy 139 0.352394 5 F dzz
Vector 148 Occ=0.000000D+00 E= 9.045781D+00
MO Center= -8.8D-07, 1.2D-06, 1.1D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.425256 1 F dyy 23 -0.425259 1 F dzz
108 0.425257 4 F dyy 110 -0.425258 4 F dzz
137 0.406616 5 F dyy 139 -0.406609 5 F dzz
166 0.406616 6 F dyy 168 -0.406610 6 F dzz
135 -0.403509 5 F dxy 164 -0.403512 6 F dxy
Vector 149 Occ=0.000000D+00 E= 9.057179D+00
MO Center= 2.8D-06, -1.7D-06, -2.4D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.860190 1 F dyz 109 -0.860193 4 F dyz
134 0.500854 5 F dxx 163 -0.500853 6 F dxx
28 -0.429816 1 F dyz 115 0.429818 4 F dyz
138 0.403018 5 F dyz 167 -0.403018 6 F dyz
20 0.328870 1 F dxz 107 -0.328874 4 F dxz
Vector 150 Occ=0.000000D+00 E= 9.074164D+00
MO Center= 5.0D-06, -8.1D-07, -1.3D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.954495 1 F dyz 109 -0.954501 4 F dyz
39 -0.891822 2 C s 68 0.891824 3 C s
53 0.649828 2 C dxx 82 -0.649828 3 C dxx
35 0.645946 2 C s 64 -0.645944 3 C s
138 -0.531746 5 F dyz 167 0.531744 6 F dyz
Vector 151 Occ=0.000000D+00 E= 9.078899D+00
MO Center= -4.8D-06, 1.1D-06, 1.0D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.911584 2 C px 69 -0.911584 3 C px
22 0.873121 1 F dyz 109 0.873115 4 F dyz
10 0.569680 1 F s 97 0.569681 4 F s
126 -0.569695 5 F s 155 -0.569697 6 F s
134 -0.491991 5 F dxx 163 -0.491991 6 F dxx
Vector 152 Occ=0.000000D+00 E= 9.104598D+00
MO Center= -1.6D-06, 2.1D-06, 2.3D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.940998 1 F dyz 109 0.940996 4 F dyz
35 -0.733582 2 C s 64 -0.733583 3 C s
138 0.526062 5 F dyz 167 0.526064 6 F dyz
28 -0.490956 1 F dyz 115 -0.490954 4 F dyz
39 -0.473621 2 C s 68 -0.473619 3 C s
Vector 153 Occ=0.000000D+00 E= 9.149439D+00
MO Center= 3.7D-07, -1.9D-07, -7.2D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.705376 1 F dxy 106 0.705382 4 F dxy
20 -0.580001 1 F dxz 107 -0.579994 4 F dxz
137 0.480476 5 F dyy 139 -0.480468 5 F dzz
166 0.480474 6 F dyy 168 -0.480472 6 F dzz
25 -0.389656 1 F dxy 112 -0.389659 4 F dxy
Vector 154 Occ=0.000000D+00 E= 9.164820D+00
MO Center= -2.4D-07, -4.1D-07, -6.3D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.683753 1 F dxz 107 -0.683761 4 F dxz
138 -0.615475 5 F dyz 167 0.615476 6 F dyz
19 0.562227 1 F dxy 106 -0.562217 4 F dxy
136 0.507443 5 F dxz 165 -0.507443 6 F dxz
22 -0.421503 1 F dyz 109 0.421501 4 F dyz
Vector 155 Occ=0.000000D+00 E= 9.213018D+00
MO Center= 1.1D-06, -8.9D-07, -1.4D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.731864 1 F dxy 106 -0.731867 4 F dxy
20 -0.601787 1 F dxz 107 0.601786 4 F dxz
135 0.563205 5 F dxy 164 -0.563202 6 F dxy
136 -0.463106 5 F dxz 165 0.463107 6 F dxz
25 -0.425585 1 F dxy 112 0.425587 4 F dxy
Vector 156 Occ=0.000000D+00 E= 9.263015D+00
MO Center= -9.0D-07, 1.1D-06, 1.0D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.680853 1 F dxy 106 0.680853 4 F dxy
135 -0.649653 5 F dxy 164 -0.649652 6 F dxy
20 -0.559846 1 F dxz 107 -0.559844 4 F dxz
136 0.534188 5 F dxz 165 0.534190 6 F dxz
25 -0.411489 1 F dxy 112 -0.411490 4 F dxy
Vector 157 Occ=0.000000D+00 E= 9.351517D+00
MO Center= 9.6D-09, 5.5D-07, 3.1D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.727924 1 F dxy 106 -0.727926 4 F dxy
20 -0.598548 1 F dxz 107 0.598544 4 F dxz
137 -0.483731 5 F dyy 139 0.483731 5 F dzz
166 0.483733 6 F dyy 168 -0.483731 6 F dzz
25 -0.473972 1 F dxy 112 0.473973 4 F dxy
Vector 158 Occ=0.000000D+00 E= 9.513588D+00
MO Center= 2.6D-07, 4.3D-07, 2.3D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.315146 2 C dxx 82 1.315146 3 C dxx
57 -1.290374 2 C dyz 86 -1.290372 3 C dyz
55 -1.173011 2 C dxz 84 -1.173012 3 C dxz
40 1.091982 2 C px 69 -1.091982 3 C px
54 -0.964521 2 C dxy 83 -0.964521 3 C dxy
Vector 159 Occ=0.000000D+00 E= 9.601158D+00
MO Center= 6.8D-07, -7.2D-07, -1.2D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.765641 1 F dxz 55 -0.761931 2 C dxz
84 -0.761935 3 C dxz 107 0.765644 4 F dxz
19 0.629567 1 F dxy 54 -0.626517 2 C dxy
83 -0.626515 3 C dxy 106 0.629566 4 F dxy
26 -0.587915 1 F dxz 113 -0.587917 4 F dxz
Vector 160 Occ=0.000000D+00 E= 9.654873D+00
MO Center= 6.4D-07, -1.4D-07, -4.9D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.952704 1 F s 97 -0.952706 4 F s
126 0.953044 5 F s 155 -0.953043 6 F s
36 0.674966 2 C px 65 0.674967 3 C px
138 -0.653209 5 F dyz 167 0.653210 6 F dyz
11 0.611428 1 F px 98 0.611428 4 F px
Vector 161 Occ=0.000000D+00 E= 9.656774D+00
MO Center= -6.2D-07, 7.0D-07, 5.6D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.526813 2 C s 72 -1.526813 3 C s
55 -1.078879 2 C dxz 84 1.078878 3 C dxz
39 -0.958974 2 C s 68 0.958974 3 C s
54 -0.887129 2 C dxy 83 0.887128 3 C dxy
35 0.831575 2 C s 64 -0.831575 3 C s
Vector 162 Occ=0.000000D+00 E= 9.788229D+00
MO Center= 4.5D-07, -1.3D-07, -5.0D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.465578 1 F s 97 1.465579 4 F s
126 1.465586 5 F s 155 1.465585 6 F s
11 0.793457 1 F px 98 -0.793458 4 F px
53 -0.758755 2 C dxx 82 -0.758756 3 C dxx
58 -0.680505 2 C dzz 87 -0.680506 3 C dzz
Vector 163 Occ=0.000000D+00 E= 9.832254D+00
MO Center= -1.3D-07, 4.4D-07, 2.2D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.826700 1 F s 97 1.826700 4 F s
126 -1.826683 5 F s 155 -1.826684 6 F s
40 1.089060 2 C px 69 -1.089060 3 C px
11 1.006738 1 F px 98 -1.006738 4 F px
53 -0.972604 2 C dxx 82 -0.972604 3 C dxx
Vector 164 Occ=0.000000D+00 E= 9.928032D+00
MO Center= -1.3D-07, 5.3D-07, 3.3D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.607878 2 C s 68 -3.607877 3 C s
10 2.581933 1 F s 97 -2.581933 4 F s
126 -2.581945 5 F s 155 2.581946 6 F s
53 -2.411305 2 C dxx 82 2.411305 3 C dxx
43 2.106906 2 C s 72 -2.106906 3 C s
Vector 165 Occ=0.000000D+00 E= 2.275040D+01
MO Center= 1.9D-07, -1.2D-07, -4.7D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.249331 1 F s 93 -4.249331 4 F s
122 4.249121 5 F s 151 -4.249119 6 F s
10 2.526747 1 F s 97 -2.526747 4 F s
126 2.526614 5 F s 155 -2.526613 6 F s
18 -1.675269 1 F dxx 21 -1.675847 1 F dyy
Vector 166 Occ=0.000000D+00 E= 2.280831D+01
MO Center= 5.5D-07, -4.0D-08, -3.4D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.236505 1 F s 93 4.236507 4 F s
122 4.236739 5 F s 151 4.236739 6 F s
10 2.836573 1 F s 97 2.836574 4 F s
126 2.836749 5 F s 155 2.836749 6 F s
18 -1.677153 1 F dxx 21 -1.679455 1 F dyy
Vector 167 Occ=0.000000D+00 E= 2.303785D+01
MO Center= 8.1D-07, 6.3D-07, 4.7D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.234340 2 C s 72 -5.234340 3 C s
6 4.249576 1 F s 93 -4.249578 4 F s
122 -4.249783 5 F s 151 4.249788 6 F s
10 2.839489 1 F s 97 -2.839491 4 F s
126 -2.839615 5 F s 155 2.839619 6 F s
Vector 168 Occ=0.000000D+00 E= 2.310451D+01
MO Center= -8.0D-07, 2.1D-08, -3.1D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.153389 1 F s 93 4.153385 4 F s
122 -4.153153 5 F s 151 -4.153150 6 F s
10 3.271413 1 F s 97 3.271410 4 F s
126 -3.271252 5 F s 155 -3.271250 6 F s
18 -1.693554 1 F dxx 21 -1.686199 1 F dyy
Vector 169 Occ=0.000000D+00 E= 3.444638D+01
MO Center= 2.8D-07, 3.6D-07, -3.6D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.055617 2 C s 68 5.055618 3 C s
35 4.126672 2 C s 64 4.126672 3 C s
31 -3.134984 2 C s 60 -3.134985 3 C s
50 -1.894883 2 C dyy 58 -1.901391 2 C dzz
87 -1.901391 3 C dzz 52 -1.889615 2 C dzz
Vector 170 Occ=0.000000D+00 E= 3.598752D+01
MO Center= 2.2D-07, 4.5D-07, -2.7D-07, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.886283 2 C s 68 -10.886282 3 C s
31 -3.288385 2 C s 60 3.288385 3 C s
35 3.108437 2 C s 64 -3.108436 3 C s
53 -3.044355 2 C dxx 82 3.044355 3 C dxx
56 -2.669886 2 C dyy 85 2.669885 3 C dyy
Vector 171 Occ=0.000000D+00 E= 8.441782D+01
MO Center= -2.6D-07, -2.0D-07, -5.6D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.581209 1 F s 93 -2.581208 4 F s
122 2.581191 5 F s 151 -2.581189 6 F s
10 2.104791 1 F s 97 -2.104790 4 F s
126 2.104776 5 F s 155 -2.104774 6 F s
2 -2.078693 1 F s 89 2.078692 4 F s
Vector 172 Occ=0.000000D+00 E= 8.466832D+01
MO Center= 7.9D-07, 2.7D-07, 2.8D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.581435 1 F s 93 2.581437 4 F s
122 2.581460 5 F s 151 2.581461 6 F s
10 2.436976 1 F s 97 2.436978 4 F s
126 2.437002 5 F s 155 2.437003 6 F s
2 -2.087938 1 F s 89 -2.087939 4 F s
Vector 173 Occ=0.000000D+00 E= 8.534832D+01
MO Center= 7.2D-07, 3.8D-07, 1.6D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.971361 2 C s 72 -4.971361 3 C s
6 2.642629 1 F s 93 -2.642631 4 F s
122 -2.642649 5 F s 151 2.642650 6 F s
10 2.526486 1 F s 97 -2.526488 4 F s
126 -2.526502 5 F s 155 2.526504 6 F s
Vector 174 Occ=0.000000D+00 E= 8.562686D+01
MO Center= -4.9D-07, 4.1D-08, -2.8D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.847443 1 F s 97 2.847442 4 F s
126 -2.847418 5 F s 155 -2.847417 6 F s
6 2.579203 1 F s 93 2.579201 4 F s
122 -2.579177 5 F s 151 -2.579176 6 F s
2 -2.121656 1 F s 89 -2.121654 4 F s
center of mass
--------------
x = 0.00000038 y = 0.00000035 z = -0.00000037
moments of inertia (a.u.)
------------------
501.417911199537 63.062677896352 76.693960159947
63.062677896352 685.917576446227 -245.984065726422
76.693960159947 -245.984065726422 589.029603482815
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 -0.000000 -0.000009 -0.000009 0.000018
1 0 1 0 0.000001 -0.000008 -0.000008 0.000017
1 0 0 1 0.000001 0.000009 0.000009 -0.000018
2 2 0 0 -24.258044 -103.861531 -103.861531 183.465018
2 1 1 0 -0.029323 15.057411 15.057411 -30.144145
2 1 0 1 -0.035659 18.312139 18.312139 -36.659937
2 0 2 0 -22.890748 -59.502688 -59.502688 96.114628
2 0 1 1 -1.080470 -58.985025 -58.985025 116.889580
2 0 0 2 -23.316318 -82.735653 -82.735653 142.154989
Line search:
step= 1.00 grad=-3.1D-06 hess= 1.7D-06 energy= -475.683717 mode=accept
new step= 1.00 predicted energy= -475.683717
--------
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 F 9.0000 -1.64723760 0.41252265 0.50169185
2 C 6.0000 -0.33003092 0.36305814 0.44153315
3 C 6.0000 0.33003141 -0.36305738 -0.44153374
4 F 9.0000 1.64723805 -0.41252460 -0.50169060
5 F 9.0000 -0.26112282 -1.11230236 -1.35272540
6 F 9.0000 0.26112312 1.11230479 1.35272350
Atomic Mass
-----------
F 18.998400
C 12.000000
Effective nuclear repulsion energy (a.u.) 244.2740104150
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000184443 0.0000169465 -0.0000178766
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 174
number of shells: 66
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.
--- ---------- --------- --------- ---------
F 0.50 49 11.0 434
C 0.70 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 294
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=C2F4 charge=0 mult=1 machinejob:emslcs01
Time after variat. SCF: 286.3
Time prior to 1st pass: 286.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.19 62190974
Stack Space remaining (MW): 62.26 62258132
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -475.6837171227 -7.20D+02 9.94D-06 4.03D-06 287.8
d= 0,ls=0.0,diis 2 -475.6837165968 5.26D-07 1.58D-05 1.13D-05 289.3
d= 0,ls=0.0,diis 3 -475.6837151354 1.46D-06 9.68D-06 3.16D-05 290.9
d= 0,ls=0.0,diis 4 -475.6837174504 -2.32D-06 2.91D-07 9.95D-09 292.4
d= 0,ls=0.0,diis 5 -475.6837174514 -9.86D-10 1.81D-08 5.01D-12 294.0
Total DFT energy = -475.683717451366
One electron energy = -1144.181140674537
Coulomb energy = 476.907670919490
Exchange-Corr. energy = -52.684258111345
Nuclear repulsion energy = 244.274010415026
Numeric. integr. density = 47.999998859086
Total iterative time = 7.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.475556D+01
MO Center= -1.7D-05, 2.4D-03, 2.9D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.274968 1 F s 88 0.274788 4 F s
117 -0.273299 5 F s 146 -0.274400 6 F s
2 0.233950 1 F s 89 0.233797 4 F s
118 -0.232529 5 F s 147 -0.233466 6 F s
Vector 2 Occ=2.000000D+00 E=-2.475555D+01
MO Center= -5.8D-03, 3.9D-03, 4.8D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.279412 1 F s 88 -0.277339 4 F s
117 -0.269692 5 F s 146 0.270868 6 F s
2 0.237771 1 F s 89 -0.236007 4 F s
118 -0.229497 5 F s 147 0.230498 6 F s
43 0.025625 2 C s 72 -0.025616 3 C s
Vector 3 Occ=2.000000D+00 E=-2.475555D+01
MO Center= 7.4D-03, 4.3D-04, 5.2D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.277831 5 F s 146 -0.278882 6 F s
88 -0.271436 4 F s 1 0.269097 1 F s
118 0.236516 5 F s 147 -0.237411 6 F s
89 -0.231074 4 F s 2 0.229083 1 F s
Vector 4 Occ=2.000000D+00 E=-2.475555D+01
MO Center= -1.6D-03, -6.7D-03, -8.2D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.276520 5 F s 1 0.273839 1 F s
88 0.273818 4 F s 146 0.273202 6 F s
118 0.235374 5 F s 2 0.233093 1 F s
89 0.233074 4 F s 147 0.232550 6 F s
Vector 5 Occ=2.000000D+00 E=-1.037507D+01
MO Center= -9.7D-06, 1.1D-05, 1.3D-05, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.399649 2 C s 59 0.399637 3 C s
31 0.320655 2 C s 60 0.320645 3 C s
39 0.037893 2 C s 68 0.037891 3 C s
Vector 6 Occ=2.000000D+00 E=-1.037413D+01
MO Center= 1.0D-05, -1.1D-05, -1.4D-05, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.399827 2 C s 59 -0.399839 3 C s
31 0.320286 2 C s 60 -0.320296 3 C s
39 0.071994 2 C s 68 -0.071995 3 C s
Vector 7 Occ=2.000000D+00 E=-1.329539D+00
MO Center= -3.8D-07, 1.2D-06, 1.1D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266688 1 F s 93 0.266688 4 F s
122 0.266686 5 F s 151 0.266687 6 F s
10 0.187081 1 F s 97 0.187081 4 F s
126 0.187080 5 F s 155 0.187080 6 F s
35 0.130926 2 C s 64 0.130926 3 C s
Vector 8 Occ=2.000000D+00 E=-1.315498D+00
MO Center= 1.5D-06, -6.4D-07, -1.1D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.275296 1 F s 93 -0.275296 4 F s
122 -0.275293 5 F s 151 0.275293 6 F s
10 0.197062 1 F s 97 -0.197062 4 F s
126 -0.197060 5 F s 155 0.197060 6 F s
39 0.111891 2 C s 68 -0.111891 3 C s
Vector 9 Occ=2.000000D+00 E=-1.272890D+00
MO Center= -1.5D-06, 1.6D-06, 1.6D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.292185 1 F s 93 -0.292185 4 F s
122 0.292187 5 F s 151 -0.292188 6 F s
10 0.193312 1 F s 97 -0.193312 4 F s
126 0.193313 5 F s 155 -0.193313 6 F s
2 -0.095920 1 F s 89 0.095920 4 F s
Vector 10 Occ=2.000000D+00 E=-1.262109D+00
MO Center= 1.2D-06, -1.6D-06, -2.3D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.294832 1 F s 93 0.294832 4 F s
122 -0.294834 5 F s 151 -0.294833 6 F s
10 0.218613 1 F s 97 0.218613 4 F s
126 -0.218614 5 F s 155 -0.218614 6 F s
2 -0.097865 1 F s 89 -0.097865 4 F s
Vector 11 Occ=2.000000D+00 E=-8.277960D-01
MO Center= 1.9D-07, 3.4D-07, -2.3D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.341335 2 C s 64 0.341335 3 C s
39 0.126592 2 C s 68 0.126592 3 C s
6 -0.123583 1 F s 93 -0.123583 4 F s
122 -0.123583 5 F s 151 -0.123583 6 F s
31 -0.118458 2 C s 60 -0.118458 3 C s
Vector 12 Occ=2.000000D+00 E=-6.849008D-01
MO Center= 2.5D-07, 4.0D-07, 1.3D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.219506 2 C s 64 -0.219506 3 C s
7 0.173200 1 F px 94 0.173200 4 F px
43 -0.156277 2 C s 72 0.156277 3 C s
10 -0.141477 1 F s 97 0.141477 4 F s
126 0.141476 5 F s 155 -0.141476 6 F s
Vector 13 Occ=2.000000D+00 E=-6.416491D-01
MO Center= 1.4D-06, 3.7D-07, 1.8D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.155223 5 F px 152 -0.155223 6 F px
7 0.152293 1 F px 94 -0.152293 4 F px
38 0.126201 2 C pz 67 -0.126201 3 C pz
127 0.117679 5 F px 156 -0.117679 6 F px
11 0.111652 1 F px 98 -0.111652 4 F px
Vector 14 Occ=2.000000D+00 E=-6.339682D-01
MO Center= -9.7D-07, 1.9D-07, -1.4D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.174266 1 F px 94 0.174265 4 F px
36 -0.145989 2 C px 65 -0.145989 3 C px
125 0.142694 5 F pz 154 0.142694 6 F pz
11 0.128272 1 F px 98 0.128271 4 F px
3 0.120493 1 F px 90 0.120492 4 F px
Vector 15 Occ=2.000000D+00 E=-5.906181D-01
MO Center= 3.7D-07, -2.6D-07, -6.4D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.201524 1 F px 94 -0.201524 4 F px
11 0.154192 1 F px 98 -0.154192 4 F px
125 -0.154461 5 F pz 154 0.154462 6 F pz
3 0.139482 1 F px 90 -0.139482 4 F px
36 -0.128437 2 C px 65 0.128437 3 C px
Vector 16 Occ=2.000000D+00 E=-5.770228D-01
MO Center= 9.4D-08, 5.4D-07, 1.5D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.137191 1 F py 95 0.137191 4 F py
124 0.137190 5 F py 153 0.137191 6 F py
37 0.131147 2 C py 66 0.131147 3 C py
12 0.115271 1 F py 99 0.115272 4 F py
128 0.115271 5 F py 157 0.115272 6 F py
Vector 17 Occ=2.000000D+00 E=-5.339597D-01
MO Center= 7.8D-07, 3.4D-08, -3.5D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.162590 1 F py 95 -0.162590 4 F py
124 -0.162589 5 F py 153 0.162589 6 F py
12 0.137617 1 F py 99 -0.137618 4 F py
128 -0.137616 5 F py 157 0.137616 6 F py
9 -0.133692 1 F pz 96 0.133692 4 F pz
Vector 18 Occ=2.000000D+00 E=-5.073481D-01
MO Center= 3.7D-07, 4.6D-07, 2.3D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.344657 2 C s 72 -0.344657 3 C s
123 0.178788 5 F px 152 0.178788 6 F px
9 -0.173223 1 F pz 96 -0.173224 4 F pz
127 0.155232 5 F px 156 0.155232 6 F px
13 -0.144081 1 F pz 100 -0.144081 4 F pz
Vector 19 Occ=2.000000D+00 E=-4.850865D-01
MO Center= -2.0D-06, 2.3D-06, 2.5D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179033 1 F py 95 -0.179033 4 F py
124 0.179033 5 F py 153 -0.179034 6 F py
12 0.152533 1 F py 99 -0.152532 4 F py
128 0.152533 5 F py 157 -0.152533 6 F py
9 -0.147213 1 F pz 96 0.147213 4 F pz
Vector 20 Occ=2.000000D+00 E=-4.787429D-01
MO Center= 1.9D-06, -2.2D-06, -3.0D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181217 1 F py 95 0.181218 4 F py
124 -0.181219 5 F py 153 -0.181219 6 F py
12 0.154530 1 F py 99 0.154531 4 F py
128 -0.154531 5 F py 157 -0.154531 6 F py
9 -0.149013 1 F pz 96 -0.149012 4 F pz
Vector 21 Occ=2.000000D+00 E=-4.752434D-01
MO Center= -6.6D-07, 9.1D-07, 7.3D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.233213 5 F px 152 0.233213 6 F px
127 0.199033 5 F px 156 0.199033 6 F px
9 0.165426 1 F pz 96 0.165426 4 F pz
119 0.162098 5 F px 148 0.162098 6 F px
13 0.147369 1 F pz 100 0.147369 4 F pz
Vector 22 Occ=2.000000D+00 E=-4.712523D-01
MO Center= 4.1D-07, -4.5D-08, -4.5D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.154320 1 F pz 96 -0.154321 4 F pz
125 -0.133996 5 F pz 154 0.133997 6 F pz
13 0.132819 1 F pz 100 -0.132819 4 F pz
123 0.130540 5 F px 152 -0.130540 6 F px
8 0.126893 1 F py 95 -0.126892 4 F py
Vector 23 Occ=2.000000D+00 E=-4.554538D-01
MO Center= 4.8D-07, -8.4D-07, -1.3D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.233462 5 F px 152 -0.233462 6 F px
127 0.189383 5 F px 156 -0.189383 6 F px
9 -0.181034 1 F pz 96 0.181034 4 F pz
119 0.162665 5 F px 148 -0.162664 6 F px
13 -0.152479 1 F pz 100 0.152479 4 F pz
Vector 24 Occ=2.000000D+00 E=-2.788384D-01
MO Center= 2.1D-07, 3.9D-07, -3.1D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213320 2 C py 66 0.213320 3 C py
41 0.182018 2 C py 70 0.182018 3 C py
38 -0.175406 2 C pz 67 -0.175406 3 C pz
42 -0.149668 2 C pz 71 -0.149668 3 C pz
33 0.140508 2 C py 62 0.140508 3 C py
Vector 25 Occ=0.000000D+00 E=-7.074359D-03
MO Center= 3.5D-07, 6.4D-07, 2.7D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.088795 2 C s 72 1.088795 3 C s
14 -0.568588 1 F s 101 -0.568588 4 F s
130 -0.568587 5 F s 159 -0.568587 6 F s
39 0.564968 2 C s 68 0.564968 3 C s
46 0.221493 2 C pz 75 -0.221493 3 C pz
Vector 26 Occ=0.000000D+00 E= 8.934500D-03
MO Center= 2.5D-07, 2.1D-06, -1.7D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.460642 2 C py 70 -0.460648 3 C py
42 -0.378771 2 C pz 71 0.378764 3 C pz
37 0.284492 2 C py 66 -0.284495 3 C py
38 -0.233931 2 C pz 67 0.233927 3 C pz
45 0.218827 2 C py 74 -0.218830 3 C py
Vector 27 Occ=0.000000D+00 E= 1.829850D-02
MO Center= 9.7D-09, 3.8D-07, -4.3D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.524876 1 F s 101 -0.524876 4 F s
130 0.524893 5 F s 159 -0.524892 6 F s
44 0.492626 2 C px 73 0.492625 3 C px
40 0.385366 2 C px 69 0.385366 3 C px
46 0.219727 2 C pz 75 0.219738 3 C pz
Vector 28 Occ=0.000000D+00 E= 2.501179D-02
MO Center= 4.6D-07, -1.2D-06, 7.5D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.414112 2 C s 72 -6.414112 3 C s
46 -1.754710 2 C pz 75 -1.754709 3 C pz
45 -1.442836 2 C py 74 -1.442838 3 C py
44 1.311599 2 C px 73 1.311599 3 C px
39 -0.941111 2 C s 68 0.941111 3 C s
Vector 29 Occ=0.000000D+00 E= 5.012525D-02
MO Center= 2.4D-07, 4.5D-07, -1.9D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.523090 2 C py 74 0.523089 3 C py
46 -0.430141 2 C pz 75 -0.430142 3 C pz
41 -0.117289 2 C py 70 -0.117290 3 C py
42 0.096444 2 C pz 71 0.096443 3 C pz
16 -0.059948 1 F py 103 -0.059948 4 F py
Vector 30 Occ=0.000000D+00 E= 8.216017D-02
MO Center= 4.6D-08, 7.1D-07, -7.7D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.467242 2 C pz 75 -1.467241 3 C pz
45 1.206451 2 C py 74 -1.206450 3 C py
44 -1.096662 2 C px 73 1.096661 3 C px
39 0.803882 2 C s 68 0.803882 3 C s
43 0.210483 2 C s 72 0.210491 3 C s
Vector 31 Occ=0.000000D+00 E= 8.376834D-02
MO Center= -2.2D-07, 9.1D-07, 1.8D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.947653 2 C px 73 -2.947652 3 C px
46 1.314482 2 C pz 75 -1.314483 3 C pz
45 1.080855 2 C py 74 -1.080854 3 C py
14 1.064875 1 F s 101 1.064874 4 F s
130 -1.064881 5 F s 159 -1.064881 6 F s
Vector 32 Occ=0.000000D+00 E= 8.611810D-02
MO Center= 7.4D-07, 1.2D-08, -9.1D-07, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.697763 2 C px 73 0.697766 3 C px
14 0.670522 1 F s 101 -0.670523 4 F s
130 0.670527 5 F s 159 -0.670526 6 F s
46 0.311257 2 C pz 75 0.311228 3 C pz
10 -0.284333 1 F s 97 0.284333 4 F s
Vector 33 Occ=0.000000D+00 E= 9.186620D-02
MO Center= 2.9D-07, 4.3D-07, -4.5D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.977273 2 C py 74 -1.977262 3 C py
46 -1.625824 2 C pz 75 1.625837 3 C pz
41 -0.131311 2 C py 70 0.131310 3 C py
16 -0.122582 1 F py 103 0.122581 4 F py
132 0.122581 5 F py 161 -0.122580 6 F py
Vector 34 Occ=0.000000D+00 E= 1.066567D-01
MO Center= 3.9D-07, -1.4D-07, -3.0D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.425367 2 C s 72 -34.425367 3 C s
46 -6.340472 2 C pz 75 -6.340471 3 C pz
45 -5.213551 2 C py 74 -5.213553 3 C py
44 4.739294 2 C px 73 4.739294 3 C px
39 1.031446 2 C s 68 -1.031444 3 C s
Vector 35 Occ=0.000000D+00 E= 1.752298D-01
MO Center= 2.5D-08, 3.7D-07, 1.9D-07, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.948856 2 C s 68 2.948855 3 C s
43 -0.983312 2 C s 72 -0.983277 3 C s
10 -0.600562 1 F s 97 -0.600562 4 F s
126 -0.600560 5 F s 155 -0.600560 6 F s
15 -0.539106 1 F px 102 0.539106 4 F px
Vector 36 Occ=0.000000D+00 E= 1.811103D-01
MO Center= 4.7D-07, 1.2D-07, -2.1D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.834244 2 C s 72 -40.834244 3 C s
46 -6.725850 2 C pz 75 -6.725851 3 C pz
45 -5.530434 2 C py 74 -5.530434 3 C py
44 5.027336 2 C px 73 5.027336 3 C px
39 -2.270658 2 C s 68 2.270662 3 C s
Vector 37 Occ=0.000000D+00 E= 1.904218D-01
MO Center= -1.7D-07, 8.8D-08, -1.2D-07, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.690119 2 C s 68 -0.690115 3 C s
15 0.633240 1 F px 102 -0.633239 4 F px
131 0.574873 5 F px 160 -0.574873 6 F px
14 0.397875 1 F s 101 0.397874 4 F s
130 0.397855 5 F s 159 0.397855 6 F s
Vector 38 Occ=0.000000D+00 E= 2.003504D-01
MO Center= 4.7D-09, 1.9D-07, -2.0D-07, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.545267 1 F py 103 -0.545265 4 F py
132 0.545264 5 F py 161 -0.545270 6 F py
17 -0.448353 1 F pz 104 0.448355 4 F pz
133 -0.448354 5 F pz 162 0.448348 6 F pz
12 -0.181091 1 F py 99 0.181091 4 F py
Vector 39 Occ=0.000000D+00 E= 2.224460D-01
MO Center= 3.4D-07, -4.3D-07, -2.5D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.900060 2 C s 68 -4.900059 3 C s
14 -2.382878 1 F s 101 2.382878 4 F s
130 2.382865 5 F s 159 -2.382866 6 F s
42 1.780194 2 C pz 71 1.780194 3 C pz
15 -1.699581 1 F px 102 -1.699582 4 F px
Vector 40 Occ=0.000000D+00 E= 2.346649D-01
MO Center= 9.3D-07, 1.1D-07, 3.4D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.320978 1 F s 101 -1.320981 4 F s
130 1.320980 5 F s 159 -1.320983 6 F s
15 1.081608 1 F px 102 1.081609 4 F px
40 1.062927 2 C px 69 1.062927 3 C px
133 0.939287 5 F pz 162 0.939288 6 F pz
Vector 41 Occ=0.000000D+00 E= 2.730112D-01
MO Center= -3.9D-07, 1.5D-06, -1.5D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.085886 2 C s 68 5.085884 3 C s
14 -3.126105 1 F s 101 -3.126104 4 F s
130 -3.126071 5 F s 159 -3.126070 6 F s
43 1.518187 2 C s 72 1.518188 3 C s
15 -0.957709 1 F px 102 0.957708 4 F px
Vector 42 Occ=0.000000D+00 E= 2.791379D-01
MO Center= 3.1D-07, 7.3D-07, -7.2D-07, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.712470 1 F py 103 0.712472 4 F py
132 -0.712492 5 F py 161 -0.712472 6 F py
17 -0.585846 1 F pz 104 -0.585844 4 F pz
133 0.585840 5 F pz 162 0.585864 6 F pz
12 -0.189600 1 F py 99 -0.189599 4 F py
Vector 43 Occ=0.000000D+00 E= 2.877779D-01
MO Center= 2.2D-07, -1.4D-06, 1.4D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.804379 1 F py 103 0.804381 4 F py
132 0.804365 5 F py 161 0.804376 6 F py
17 -0.661418 1 F pz 104 -0.661416 4 F pz
133 -0.661415 5 F pz 162 -0.661402 6 F pz
45 -0.629453 2 C py 74 -0.629446 3 C py
Vector 44 Occ=0.000000D+00 E= 2.986536D-01
MO Center= -1.7D-07, 8.1D-07, -3.0D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.620602 2 C s 72 -12.620602 3 C s
46 -3.209131 2 C pz 75 -3.209131 3 C pz
45 -2.638760 2 C py 74 -2.638759 3 C py
44 2.398679 2 C px 73 2.398678 3 C px
39 2.123360 2 C s 68 -2.123359 3 C s
Vector 45 Occ=0.000000D+00 E= 3.028538D-01
MO Center= 2.1D-07, 4.8D-07, 6.5D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.395302 5 F px 160 1.395302 6 F px
15 1.222115 1 F px 102 1.222115 4 F px
44 -1.048438 2 C px 73 -1.048437 3 C px
17 0.699437 1 F pz 104 0.699433 4 F pz
16 0.575126 1 F py 103 0.575131 4 F py
Vector 46 Occ=0.000000D+00 E= 3.166498D-01
MO Center= 4.9D-07, -8.2D-08, -1.1D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.776219 2 C px 73 -3.776221 3 C px
15 -1.879141 1 F px 102 1.879142 4 F px
46 1.683980 2 C pz 75 -1.683974 3 C pz
40 -1.675187 2 C px 69 1.675187 3 C px
133 1.406602 5 F pz 162 -1.406604 6 F pz
Vector 47 Occ=0.000000D+00 E= 3.328225D-01
MO Center= 1.4D-07, -1.5D-07, -8.3D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.753696 2 C pz 75 -1.753697 3 C pz
45 1.441980 2 C py 74 -1.441981 3 C py
44 -1.310750 2 C px 73 1.310751 3 C px
133 0.930686 5 F pz 162 -0.930688 6 F pz
39 -0.842755 2 C s 68 -0.842755 3 C s
Vector 48 Occ=0.000000D+00 E= 3.375790D-01
MO Center= 1.6D-07, -5.2D-07, 1.5D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.369193 2 C py 74 -2.369184 3 C py
46 -1.948067 2 C pz 75 1.948079 3 C pz
16 -1.031783 1 F py 103 1.031787 4 F py
132 1.031795 5 F py 161 -1.031783 6 F py
17 0.848396 1 F pz 104 -0.848392 4 F pz
Vector 49 Occ=0.000000D+00 E= 3.385748D-01
MO Center= 3.8D-08, 5.3D-07, 1.0D-07, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.440566 1 F s 101 -3.440566 4 F s
130 3.440549 5 F s 159 -3.440549 6 F s
10 -1.050960 1 F s 97 1.050959 4 F s
126 -1.050952 5 F s 155 1.050952 6 F s
15 1.045394 1 F px 102 1.045393 4 F px
Vector 50 Occ=0.000000D+00 E= 3.541668D-01
MO Center= 5.8D-07, -4.6D-08, -3.9D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.548767 5 F px 160 -1.548767 6 F px
17 -1.073981 1 F pz 104 1.073983 4 F pz
16 -0.883102 1 F py 103 0.883101 4 F py
44 0.697609 2 C px 73 -0.697607 3 C px
15 -0.689244 1 F px 102 0.689244 4 F px
Vector 51 Occ=0.000000D+00 E= 3.982148D-01
MO Center= 1.9D-07, -3.9D-07, 1.2D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.573453 1 F s 101 5.573453 4 F s
130 -5.573453 5 F s 159 -5.573453 6 F s
40 3.081266 2 C px 69 -3.081267 3 C px
15 2.436034 1 F px 102 -2.436034 4 F px
133 -1.759154 5 F pz 162 1.759152 6 F pz
Vector 52 Occ=0.000000D+00 E= 4.210585D-01
MO Center= -5.2D-07, 1.9D-06, 2.4D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.695131 2 C s 68 10.695091 3 C s
35 -3.479741 2 C s 64 -3.479736 3 C s
14 -1.957659 1 F s 101 -1.957650 4 F s
130 -1.957628 5 F s 159 -1.957637 6 F s
53 -1.854848 2 C dxx 82 -1.854845 3 C dxx
Vector 53 Occ=0.000000D+00 E= 4.326927D-01
MO Center= 2.6D-06, 1.0D-07, -4.9D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.030347 2 C s 72 -32.030346 3 C s
39 11.820616 2 C s 68 -11.820646 3 C s
46 -5.560103 2 C pz 75 -5.560109 3 C pz
45 -4.571876 2 C py 74 -4.571881 3 C py
44 4.155997 2 C px 73 4.155983 3 C px
Vector 54 Occ=0.000000D+00 E= 4.393601D-01
MO Center= -1.8D-06, -3.7D-07, -1.2D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.793681 2 C px 73 -1.793720 3 C px
14 1.548557 1 F s 101 1.548530 4 F s
130 -1.548546 5 F s 159 -1.548519 6 F s
40 1.116186 2 C px 69 -1.116199 3 C px
46 0.799922 2 C pz 75 -0.799870 3 C pz
Vector 55 Occ=0.000000D+00 E= 4.657883D-01
MO Center= 3.8D-07, 3.9D-07, -2.3D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.858465 2 C s 72 -30.858465 3 C s
39 -5.259107 2 C s 68 5.259108 3 C s
46 -5.118172 2 C pz 75 -5.118173 3 C pz
45 -4.208493 2 C py 74 -4.208494 3 C py
44 3.825658 2 C px 73 3.825656 3 C px
Vector 56 Occ=0.000000D+00 E= 4.925332D-01
MO Center= 2.8D-07, -3.3D-07, 3.6D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.933500 2 C py 70 0.933495 3 C py
42 -0.767592 2 C pz 71 -0.767597 3 C pz
37 -0.463512 2 C py 66 -0.463512 3 C py
38 0.381130 2 C pz 67 0.381130 3 C pz
16 -0.225460 1 F py 103 -0.225457 4 F py
Vector 57 Occ=0.000000D+00 E= 6.031603D-01
MO Center= -2.2D-07, 6.2D-06, -4.4D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 29.628119 2 C s 68 -29.628112 3 C s
35 -7.221227 2 C s 64 7.221226 3 C s
14 -6.114202 1 F s 101 6.114200 4 F s
130 6.114080 5 F s 159 -6.114081 6 F s
53 -3.713597 2 C dxx 82 3.713597 3 C dxx
Vector 58 Occ=0.000000D+00 E= 6.198947D-01
MO Center= 2.2D-07, -5.3D-06, 4.4D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.173428 2 C py 70 -2.173427 3 C py
42 -1.787200 2 C pz 71 1.787201 3 C pz
16 -0.548692 1 F py 103 0.548687 4 F py
132 0.548696 5 F py 161 -0.548714 6 F py
37 -0.483011 2 C py 66 0.483011 3 C py
Vector 59 Occ=0.000000D+00 E= 6.270562D-01
MO Center= 5.1D-07, 7.9D-07, -1.3D-06, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.407463 2 C s 68 7.407492 3 C s
42 2.320883 2 C pz 71 -2.320882 3 C pz
14 -1.950348 1 F s 101 -1.950350 4 F s
130 -1.950318 5 F s 159 -1.950311 6 F s
41 1.908454 2 C py 70 -1.908453 3 C py
Vector 60 Occ=0.000000D+00 E= 6.323317D-01
MO Center= 1.8D-07, 1.4D-06, -1.2D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.831919 2 C dxy 83 0.831918 3 C dxy
55 -0.684061 2 C dxz 84 -0.684061 3 C dxz
56 0.304986 2 C dyy 58 -0.305133 2 C dzz
85 0.305126 3 C dyy 87 -0.304992 3 C dzz
16 0.151010 1 F py 103 -0.150989 4 F py
Vector 61 Occ=0.000000D+00 E= 6.900038D-01
MO Center= 4.4D-07, -5.2D-07, 5.7D-07, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.439668 1 F s 101 -4.439670 4 F s
130 4.440007 5 F s 159 -4.440009 6 F s
40 3.920102 2 C px 69 3.920104 3 C px
15 1.817635 1 F px 102 1.817636 4 F px
42 1.748493 2 C pz 71 1.748504 3 C pz
Vector 62 Occ=0.000000D+00 E= 7.044459D-01
MO Center= 2.6D-07, -1.9D-07, 1.2D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.505555 2 C dyy 58 0.505577 2 C dzz
85 0.505556 3 C dyy 87 -0.505575 3 C dzz
54 0.459669 2 C dxy 83 -0.459666 3 C dxy
55 -0.377799 2 C dxz 84 0.377802 3 C dxz
57 -0.199233 2 C dyz 86 0.199235 3 C dyz
Vector 63 Occ=0.000000D+00 E= 7.132707D-01
MO Center= 2.8D-07, 5.9D-07, -7.2D-07, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.770328 2 C s 68 -15.770328 3 C s
42 -9.018658 2 C pz 71 -9.018656 3 C pz
41 -7.415761 2 C py 70 -7.415763 3 C py
40 6.741276 2 C px 69 6.741277 3 C px
14 3.003340 1 F s 101 -3.003342 4 F s
Vector 64 Occ=0.000000D+00 E= 8.852793D-01
MO Center= 5.4D-08, 1.5D-07, -3.5D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.130716 2 C s 68 10.130716 3 C s
14 -3.190985 1 F s 101 -3.190985 4 F s
130 -3.190646 5 F s 159 -3.190644 6 F s
35 -2.276726 2 C s 64 -2.276726 3 C s
42 1.514376 2 C pz 71 -1.514377 3 C pz
Vector 65 Occ=0.000000D+00 E= 8.957646D-01
MO Center= 2.7D-07, 3.1D-06, -2.4D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.105772 2 C px 69 -11.105773 3 C px
14 7.833938 1 F s 101 7.833938 4 F s
130 -7.834087 5 F s 159 -7.834088 6 F s
42 4.952659 2 C pz 71 -4.952668 3 C pz
41 4.072442 2 C py 70 -4.072425 3 C py
Vector 66 Occ=0.000000D+00 E= 9.743155D-01
MO Center= 3.9D-07, -2.0D-06, 1.8D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.195014 2 C dxy 83 -1.195022 3 C dxy
55 -0.982641 2 C dxz 84 0.982630 3 C dxz
56 0.438187 2 C dyy 58 -0.438217 2 C dzz
85 -0.438214 3 C dyy 87 0.438196 3 C dzz
57 0.172602 2 C dyz 86 -0.172583 3 C dyz
Vector 67 Occ=0.000000D+00 E= 1.044462D+00
MO Center= 1.4D-07, 8.6D-08, -2.0D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.293703 2 C py 70 -1.293693 3 C py
56 -1.249816 2 C dyy 58 1.249734 2 C dzz
85 -1.249818 3 C dyy 87 1.249730 3 C dzz
54 1.136046 2 C dxy 83 1.136043 3 C dxy
42 -1.063847 2 C pz 71 1.063859 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.049521D+00
MO Center= 1.7D-07, 5.2D-07, -3.2D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.058337 2 C s 68 5.058336 3 C s
35 -2.899183 2 C s 64 -2.899183 3 C s
53 -2.150075 2 C dxx 82 -2.150075 3 C dxx
56 -1.618638 2 C dyy 85 -1.618634 3 C dyy
55 -1.560412 2 C dxz 84 -1.560421 3 C dxz
Vector 69 Occ=0.000000D+00 E= 1.099704D+00
MO Center= 2.6D-07, 4.8D-07, -3.4D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.630453 2 C px 69 3.630454 3 C px
14 2.878949 1 F s 101 -2.878950 4 F s
130 2.878950 5 F s 159 -2.878950 6 F s
10 2.583614 1 F s 97 -2.583614 4 F s
126 2.583617 5 F s 155 -2.583617 6 F s
Vector 70 Occ=0.000000D+00 E= 1.233586D+00
MO Center= -3.6D-07, 8.4D-07, 5.8D-07, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.353358 2 C s 68 4.353351 3 C s
14 -1.590410 1 F s 101 -1.590407 4 F s
130 -1.590408 5 F s 159 -1.590411 6 F s
11 -0.950041 1 F px 98 0.950039 4 F px
42 0.816514 2 C pz 71 -0.816512 3 C pz
Vector 71 Occ=0.000000D+00 E= 1.242242D+00
MO Center= 1.6D-06, -3.4D-07, -3.6D-07, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.574765 2 C s 72 -10.574764 3 C s
39 -4.720433 2 C s 68 4.720435 3 C s
46 -2.285371 2 C pz 75 -2.285369 3 C pz
42 -2.210444 2 C pz 71 -2.210441 3 C pz
14 2.148257 1 F s 101 -2.148261 4 F s
Vector 72 Occ=0.000000D+00 E= 1.266801D+00
MO Center= 5.3D-08, -1.6D-08, 4.4D-07, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.696833 1 F py 99 -0.696826 4 F py
128 0.696859 5 F py 157 -0.696845 6 F py
13 -0.572991 1 F pz 100 0.573000 4 F pz
129 -0.572960 5 F pz 158 0.572978 6 F pz
16 -0.337606 1 F py 103 0.337596 4 F py
Vector 73 Occ=0.000000D+00 E= 1.279508D+00
MO Center= 4.5D-07, 8.2D-07, -1.7D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.942606 1 F s 97 -2.942605 4 F s
126 2.942514 5 F s 155 -2.942518 6 F s
14 -2.368788 1 F s 101 2.368789 4 F s
130 -2.368729 5 F s 159 2.368728 6 F s
6 -0.977776 1 F s 93 0.977776 4 F s
Vector 74 Occ=0.000000D+00 E= 1.290873D+00
MO Center= -5.2D-05, -1.9D-05, -2.3D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.277500 2 C dxx 82 -2.277542 3 C dxx
57 2.234507 2 C dyz 86 2.234646 3 C dyz
10 2.203074 1 F s 97 2.203389 4 F s
126 -2.203222 5 F s 155 -2.203531 6 F s
40 2.175300 2 C px 69 -2.175617 3 C px
Vector 75 Occ=0.000000D+00 E= 1.291460D+00
MO Center= 5.2D-05, 2.1D-05, 2.4D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.422775 2 C s 72 -19.422774 3 C s
39 12.523440 2 C s 68 -12.523457 3 C s
42 -4.124588 2 C pz 71 -4.124684 3 C pz
41 -3.391505 2 C py 70 -3.391582 3 C py
46 -3.177701 2 C pz 75 -3.177756 3 C pz
Vector 76 Occ=0.000000D+00 E= 1.303230D+00
MO Center= 4.0D-07, -5.9D-07, -1.2D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.585466 2 C s 68 8.585432 3 C s
10 -2.853544 1 F s 97 -2.853548 4 F s
126 -2.853515 5 F s 155 -2.853506 6 F s
56 -1.818870 2 C dyy 85 -1.818868 3 C dyy
58 -1.798626 2 C dzz 87 -1.798623 3 C dzz
Vector 77 Occ=0.000000D+00 E= 1.317709D+00
MO Center= 4.7D-07, -3.7D-07, -1.3D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.808716 1 F py 99 0.808717 4 F py
128 -0.808689 5 F py 157 -0.808690 6 F py
13 -0.664983 1 F pz 100 -0.664982 4 F pz
129 0.664959 5 F pz 158 0.664958 6 F pz
54 0.583708 2 C dxy 83 -0.583709 3 C dxy
Vector 78 Occ=0.000000D+00 E= 1.329171D+00
MO Center= -2.3D-08, 1.9D-07, 8.7D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.764731 1 F py 99 0.764731 4 F py
128 0.764762 5 F py 157 0.764761 6 F py
13 -0.628815 1 F pz 100 -0.628815 4 F pz
129 -0.628837 5 F pz 158 -0.628839 6 F pz
16 -0.503907 1 F py 103 -0.503907 4 F py
Vector 79 Occ=0.000000D+00 E= 1.344714D+00
MO Center= -5.9D-07, 3.0D-08, -6.8D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.250516 2 C s 68 -22.250520 3 C s
43 -8.221901 2 C s 72 8.221901 3 C s
35 -6.477208 2 C s 64 6.477208 3 C s
56 -4.469746 2 C dyy 85 4.469747 3 C dyy
58 -4.417894 2 C dzz 87 4.417892 3 C dzz
Vector 80 Occ=0.000000D+00 E= 1.354478D+00
MO Center= 5.6D-07, 4.6D-07, -4.1D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.056989 1 F s 97 4.056988 4 F s
126 -4.056991 5 F s 155 -4.056988 6 F s
40 1.842802 2 C px 69 -1.842800 3 C px
44 -1.798393 2 C px 73 1.798393 3 C px
14 -1.358838 1 F s 101 -1.358832 4 F s
Vector 81 Occ=0.000000D+00 E= 1.370045D+00
MO Center= 2.7D-07, 1.7D-07, -6.0D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.051801 2 C py 74 -1.051800 3 C py
46 -0.864859 2 C pz 75 0.864860 3 C pz
12 0.775626 1 F py 99 -0.775629 4 F py
128 -0.775641 5 F py 157 0.775641 6 F py
13 -0.637788 1 F pz 100 0.637785 4 F pz
Vector 82 Occ=0.000000D+00 E= 1.383485D+00
MO Center= -7.0D-07, 1.0D-07, -4.6D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.788806 2 C px 69 -3.788801 3 C px
10 2.314088 1 F s 97 2.314076 4 F s
126 -2.314067 5 F s 155 -2.314056 6 F s
14 2.011235 1 F s 101 2.011242 4 F s
130 -2.011246 5 F s 159 -2.011253 6 F s
Vector 83 Occ=0.000000D+00 E= 1.391272D+00
MO Center= 5.8D-07, -7.9D-07, -1.4D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.847466 2 C s 68 2.847465 3 C s
58 -1.183228 2 C dzz 87 -1.183231 3 C dzz
56 -1.084428 2 C dyy 85 -1.084432 3 C dyy
127 1.043927 5 F px 156 -1.043925 6 F px
53 -0.897670 2 C dxx 82 -0.897673 3 C dxx
Vector 84 Occ=0.000000D+00 E= 1.400031D+00
MO Center= -8.2D-07, 3.0D-07, 8.6D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.336810 2 C s 68 -12.336815 3 C s
10 -3.721879 1 F s 97 3.721881 4 F s
126 3.721910 5 F s 155 -3.721914 6 F s
57 2.583461 2 C dyz 86 -2.583459 3 C dyz
43 -1.712267 2 C s 72 1.712267 3 C s
Vector 85 Occ=0.000000D+00 E= 1.408580D+00
MO Center= 7.3D-07, -7.5D-08, -5.3D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.044765 2 C px 69 1.044766 3 C px
10 1.031448 1 F s 97 -1.031446 4 F s
126 1.031417 5 F s 155 -1.031415 6 F s
131 0.906763 5 F px 160 0.906763 6 F px
127 -0.885910 5 F px 156 -0.885910 6 F px
Vector 86 Occ=0.000000D+00 E= 1.466087D+00
MO Center= 6.9D-07, 4.4D-07, 2.1D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.617671 1 F s 97 -1.617672 4 F s
126 1.617710 5 F s 155 -1.617714 6 F s
11 0.961142 1 F px 98 0.961143 4 F px
129 0.795151 5 F pz 158 0.795152 6 F pz
128 0.653829 5 F py 157 0.653830 6 F py
Vector 87 Occ=0.000000D+00 E= 1.491324D+00
MO Center= 3.6D-07, 2.9D-07, -5.7D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.328022 2 C s 72 -10.328022 3 C s
42 7.155941 2 C pz 71 7.155938 3 C pz
41 5.884088 2 C py 70 5.884088 3 C py
39 -5.493648 2 C s 68 5.493645 3 C s
40 -5.348829 2 C px 69 -5.348826 3 C px
Vector 88 Occ=0.000000D+00 E= 1.511442D+00
MO Center= -1.6D-07, 9.6D-08, -4.7D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.724507 1 F s 97 3.724506 4 F s
126 3.724436 5 F s 155 3.724436 6 F s
53 -1.681406 2 C dxx 82 -1.681404 3 C dxx
11 1.596764 1 F px 98 -1.596764 4 F px
39 1.284829 2 C s 58 -1.289835 2 C dzz
Vector 89 Occ=0.000000D+00 E= 1.728139D+00
MO Center= 2.6D-06, 1.5D-06, 4.3D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.706058 2 C s 68 -10.706058 3 C s
43 5.549749 2 C s 72 -5.549749 3 C s
53 -5.339661 2 C dxx 82 5.339653 3 C dxx
35 -5.240565 2 C s 64 5.240565 3 C s
10 4.070601 1 F s 97 -4.070621 4 F s
Vector 90 Occ=0.000000D+00 E= 1.743475D+00
MO Center= -2.1D-06, -3.3D-07, -1.5D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.598333 2 C px 69 -4.598339 3 C px
10 2.086860 1 F s 97 2.086827 4 F s
126 -2.086881 5 F s 155 -2.086847 6 F s
42 2.050635 2 C pz 71 -2.050629 3 C pz
14 1.844978 1 F s 101 1.845002 4 F s
Vector 91 Occ=0.000000D+00 E= 1.931374D+00
MO Center= -3.7D-06, 4.4D-06, 5.0D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.661880 5 F dxy 170 0.661884 6 F dxy
142 -0.544248 5 F dxz 171 -0.544250 6 F dxz
25 0.371065 1 F dxy 112 0.371065 4 F dxy
27 0.349349 1 F dyy 29 -0.349352 1 F dzz
114 0.349347 4 F dyy 116 -0.349349 4 F dzz
Vector 92 Occ=0.000000D+00 E= 1.935336D+00
MO Center= 4.0D-06, -4.3D-06, -5.3D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.660511 5 F dxy 170 -0.660507 6 F dxy
142 -0.543118 5 F dxz 171 0.543114 6 F dxz
27 -0.390868 1 F dyy 29 0.390866 1 F dzz
114 0.390869 4 F dyy 116 -0.390869 4 F dzz
25 -0.255103 1 F dxy 112 0.255108 4 F dxy
Vector 93 Occ=0.000000D+00 E= 1.944111D+00
MO Center= 1.5D-07, 3.1D-07, 7.8D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.379493 1 F dyy 29 -0.379495 1 F dzz
114 -0.379493 4 F dyy 116 0.379495 4 F dzz
141 0.378980 5 F dxy 170 -0.378980 6 F dxy
143 -0.342106 5 F dyy 145 0.342107 5 F dzz
172 0.342104 6 F dyy 174 -0.342108 6 F dzz
Vector 94 Occ=0.000000D+00 E= 1.994552D+00
MO Center= 2.1D-07, 2.1D-07, -7.4D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.748711 1 F dyz 115 -0.748714 4 F dyz
144 0.485809 5 F dyz 173 -0.485814 6 F dyz
140 0.374312 5 F dxx 169 -0.374312 6 F dxx
36 0.322249 2 C px 65 0.322249 3 C px
143 -0.222019 5 F dyy 172 0.222008 6 F dyy
Vector 95 Occ=0.000000D+00 E= 1.998469D+00
MO Center= 2.5D-07, -2.7D-09, -4.2D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.619865 2 C py 70 -0.619871 3 C py
42 -0.509702 2 C pz 71 0.509696 3 C pz
25 -0.408688 1 F dxy 112 -0.408692 4 F dxy
143 0.378833 5 F dyy 145 -0.378837 5 F dzz
172 0.378839 6 F dyy 174 -0.378833 6 F dzz
Vector 96 Occ=0.000000D+00 E= 2.136106D+00
MO Center= 4.9D-07, 4.2D-07, -2.0D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.643469 2 C px 69 -4.643470 3 C px
14 2.185652 1 F s 101 2.185654 4 F s
130 -2.185656 5 F s 159 -2.185658 6 F s
10 2.074496 1 F s 42 2.070751 2 C pz
71 -2.070753 3 C pz 97 2.074494 4 F s
Vector 97 Occ=0.000000D+00 E= 2.196163D+00
MO Center= -5.9D-06, 1.2D-05, 9.9D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.752026 2 C s 68 1.751959 3 C s
10 0.866330 1 F s 97 0.866304 4 F s
126 0.866296 5 F s 155 0.866331 6 F s
28 0.782516 1 F dyz 115 0.782508 4 F dyz
53 -0.757589 2 C dxx 82 -0.757546 3 C dxx
Vector 98 Occ=0.000000D+00 E= 2.197079D+00
MO Center= 8.1D-06, -9.1D-06, -1.1D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.628807 2 C s 68 -4.628833 3 C s
53 -2.922892 2 C dxx 82 2.922905 3 C dxx
35 -2.876652 2 C s 64 2.876656 3 C s
58 -2.062096 2 C dzz 87 2.062122 3 C dzz
10 2.051048 1 F s 97 -2.051063 4 F s
Vector 99 Occ=0.000000D+00 E= 2.201780D+00
MO Center= -4.0D-07, -2.1D-06, 1.4D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.543208 1 F dxy 112 -0.543215 4 F dxy
141 0.476379 5 F dxy 170 -0.476391 6 F dxy
26 -0.446681 1 F dxz 113 0.446671 4 F dxz
142 -0.391891 5 F dxz 171 0.391876 6 F dxz
33 -0.378674 2 C py 62 -0.378674 3 C py
Vector 100 Occ=0.000000D+00 E= 2.208261D+00
MO Center= -1.6D-06, 4.2D-06, -5.2D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.710803 1 F s 97 -0.710798 4 F s
126 0.710884 5 F s 155 -0.710877 6 F s
40 0.697517 2 C px 69 0.697521 3 C px
26 -0.663344 1 F dxz 113 0.663312 4 F dxz
25 -0.545416 1 F dxy 112 0.545454 4 F dxy
Vector 101 Occ=0.000000D+00 E= 2.212056D+00
MO Center= 6.7D-07, -4.6D-06, 4.0D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.605704 1 F dxy 112 0.605665 4 F dxy
54 0.557742 2 C dxy 83 0.557754 3 C dxy
26 -0.498013 1 F dxz 113 -0.498061 4 F dxz
55 -0.458618 2 C dxz 84 -0.458603 3 C dxz
143 0.457851 5 F dyy 145 -0.457843 5 F dzz
Vector 102 Occ=0.000000D+00 E= 2.482700D+00
MO Center= 1.3D-07, 2.1D-07, -2.9D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.886458 2 C dyy 58 -0.886463 2 C dzz
85 0.886460 3 C dyy 87 -0.886461 3 C dzz
54 -0.805823 2 C dxy 83 -0.805816 3 C dxy
141 0.708576 5 F dxy 170 0.708578 6 F dxy
55 0.662593 2 C dxz 84 0.662600 3 C dxz
Vector 103 Occ=0.000000D+00 E= 2.528504D+00
MO Center= -2.1D-07, 1.2D-07, -4.2D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.795469 2 C px 69 1.795468 3 C px
10 1.570114 1 F s 97 -1.570113 4 F s
126 1.570102 5 F s 155 -1.570101 6 F s
14 1.489601 1 F s 101 -1.489601 4 F s
130 1.489592 5 F s 159 -1.489591 6 F s
Vector 104 Occ=0.000000D+00 E= 2.657661D+00
MO Center= 1.3D-07, 1.6D-06, -1.4D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.772719 2 C px 69 -3.772720 3 C px
14 2.235588 1 F s 101 2.235588 4 F s
130 -2.235606 5 F s 159 -2.235606 6 F s
42 1.682460 2 C pz 71 -1.682461 3 C pz
10 1.502380 1 F s 97 1.502379 4 F s
Vector 105 Occ=0.000000D+00 E= 2.666245D+00
MO Center= 4.4D-07, -1.1D-06, 1.1D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.399223 2 C dxy 83 -1.399228 3 C dxy
55 -1.150546 2 C dxz 84 1.150542 3 C dxz
25 0.772323 1 F dxy 112 -0.772319 4 F dxy
26 -0.635057 1 F dxz 113 0.635063 4 F dxz
143 -0.517469 5 F dyy 145 0.517467 5 F dzz
Vector 106 Occ=0.000000D+00 E= 2.754370D+00
MO Center= 2.5D-07, 1.6D-07, -1.9D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.839892 2 C py 66 0.839892 3 C py
38 -0.690613 2 C pz 67 -0.690612 3 C pz
33 -0.580670 2 C py 62 -0.580670 3 C py
34 0.477466 2 C pz 63 0.477466 3 C pz
25 -0.405941 1 F dxy 112 0.405941 4 F dxy
Vector 107 Occ=0.000000D+00 E= 2.763394D+00
MO Center= 4.3D-07, 5.1D-07, -2.1D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.824894 2 C s 68 2.824894 3 C s
10 -2.101762 1 F s 97 -2.101763 4 F s
126 -2.101737 5 F s 155 -2.101739 6 F s
11 -1.124202 1 F px 98 1.124203 4 F px
42 1.116301 2 C pz 71 -1.116301 3 C pz
Vector 108 Occ=0.000000D+00 E= 2.903220D+00
MO Center= 1.7D-07, 2.0D-07, -2.5D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.084437 2 C py 66 -1.084437 3 C py
38 -0.891697 2 C pz 67 0.891697 3 C pz
33 -0.708275 2 C py 62 0.708275 3 C py
41 -0.632221 2 C py 70 0.632223 3 C py
34 0.582395 2 C pz 63 -0.582395 3 C pz
Vector 109 Occ=0.000000D+00 E= 3.023168D+00
MO Center= 1.4D-07, 4.1D-07, 6.2D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.965283 2 C s 68 1.965283 3 C s
58 -0.695625 2 C dzz 87 -0.695622 3 C dzz
56 -0.671797 2 C dyy 85 -0.671798 3 C dyy
26 0.646313 1 F dxz 113 0.646314 4 F dxz
55 0.626486 2 C dxz 84 0.626491 3 C dxz
Vector 110 Occ=0.000000D+00 E= 3.041363D+00
MO Center= 4.5D-07, 1.5D-07, -1.6D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.023582 1 F s 97 -4.023584 4 F s
126 -4.023603 5 F s 155 4.023604 6 F s
35 -3.976593 2 C s 64 3.976594 3 C s
53 -3.083749 2 C dxx 82 3.083751 3 C dxx
57 -3.012357 2 C dyz 86 3.012355 3 C dyz
Vector 111 Occ=0.000000D+00 E= 3.055808D+00
MO Center= 2.3D-07, 4.1D-07, -3.2D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.549453 2 C dyy 52 -0.549448 2 C dzz
79 -0.549452 3 C dyy 81 0.549449 3 C dzz
48 -0.499471 2 C dxy 77 0.499469 3 C dxy
49 0.410690 2 C dxz 78 -0.410692 3 C dxz
37 0.296539 2 C py 66 0.296541 3 C py
Vector 112 Occ=0.000000D+00 E= 3.087922D+00
MO Center= 4.4D-08, 5.8D-07, -8.3D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.168272 2 C s 68 3.168267 3 C s
55 -2.295783 2 C dxz 84 -2.295786 3 C dxz
54 -1.887758 2 C dxy 83 -1.887749 3 C dxy
35 -1.871058 2 C s 57 1.877442 2 C dyz
64 -1.871054 3 C s 86 1.877446 3 C dyz
Vector 113 Occ=0.000000D+00 E= 3.130398D+00
MO Center= 1.1D-06, 1.5D-07, -2.3D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.685307 2 C s 72 -7.685307 3 C s
10 4.324865 1 F s 97 -4.324863 4 F s
126 -4.324817 5 F s 155 4.324816 6 F s
53 -4.010160 2 C dxx 82 4.010158 3 C dxx
39 3.715791 2 C s 68 -3.715793 3 C s
Vector 114 Occ=0.000000D+00 E= 3.191986D+00
MO Center= 1.4D-08, 2.3D-07, -4.3D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.375837 2 C dxx 82 4.375843 3 C dxx
57 -4.293385 2 C dyz 86 -4.293380 3 C dyz
55 -3.902681 2 C dxz 84 -3.902675 3 C dxz
54 -3.209047 2 C dxy 83 -3.209051 3 C dxy
10 -3.064166 1 F s 97 -3.064172 4 F s
Vector 115 Occ=0.000000D+00 E= 3.215378D+00
MO Center= 2.4D-07, 3.8D-07, -2.4D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.919511 2 C dxy 77 0.919512 3 C dxy
49 -0.756087 2 C dxz 78 -0.756087 3 C dxz
54 -0.385302 2 C dxy 83 -0.385294 3 C dxy
50 0.337176 2 C dyy 52 -0.337176 2 C dzz
79 0.337175 3 C dyy 81 -0.337177 3 C dzz
Vector 116 Occ=0.000000D+00 E= 3.235880D+00
MO Center= 4.0D-07, 3.3D-07, -2.8D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.676153 2 C s 68 1.676155 3 C s
57 0.833999 2 C dyz 86 0.834000 3 C dyz
51 -0.664404 2 C dyz 80 -0.664405 3 C dyz
38 0.654568 2 C pz 67 -0.654568 3 C pz
37 0.538229 2 C py 66 -0.538231 3 C py
Vector 117 Occ=0.000000D+00 E= 3.305578D+00
MO Center= -7.7D-08, 4.3D-07, -3.4D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.744819 2 C px 65 1.744820 3 C px
10 1.319313 1 F s 97 -1.319313 4 F s
126 1.319432 5 F s 155 -1.319434 6 F s
53 -1.098581 2 C dxx 82 1.098581 3 C dxx
57 1.077945 2 C dyz 86 -1.077942 3 C dyz
Vector 118 Occ=0.000000D+00 E= 3.345224D+00
MO Center= 2.7D-07, 3.5D-07, -3.1D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.969244 2 C dxy 77 -0.969244 3 C dxy
54 -0.900297 2 C dxy 83 0.900295 3 C dxy
49 -0.796974 2 C dxz 78 0.796975 3 C dxz
55 0.740256 2 C dxz 84 -0.740258 3 C dxz
50 0.355413 2 C dyy 52 -0.355409 2 C dzz
Vector 119 Occ=0.000000D+00 E= 3.451786D+00
MO Center= 1.4D-07, 1.7D-07, -3.4D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.838445 2 C px 69 -1.838446 3 C px
36 -1.647872 2 C px 65 1.647873 3 C px
53 1.438957 2 C dxx 82 1.438954 3 C dxx
57 -1.411839 2 C dyz 86 -1.411841 3 C dyz
14 1.318592 1 F s 101 1.318592 4 F s
Vector 120 Occ=0.000000D+00 E= 3.559369D+00
MO Center= 2.7D-07, 3.5D-07, -3.0D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.650827 2 C dyy 58 0.650824 2 C dzz
85 -0.650828 3 C dyy 87 0.650823 3 C dzz
41 0.641289 2 C py 70 -0.641286 3 C py
50 0.627161 2 C dyy 52 -0.627162 2 C dzz
79 0.627162 3 C dyy 81 -0.627161 3 C dzz
Vector 121 Occ=0.000000D+00 E= 3.634146D+00
MO Center= 2.1D-07, 4.3D-07, -2.8D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.485810 2 C pz 71 -4.485810 3 C pz
43 4.422200 2 C s 72 -4.422199 3 C s
39 4.169555 2 C s 68 -4.169554 3 C s
41 -3.688529 2 C py 70 -3.688530 3 C py
40 3.352993 2 C px 69 3.352992 3 C px
Vector 122 Occ=0.000000D+00 E= 3.723816D+00
MO Center= 6.1D-08, 3.9D-07, -1.9D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.443699 2 C s 68 -8.443699 3 C s
35 -2.189683 2 C s 64 2.189682 3 C s
43 1.945058 2 C s 72 -1.945058 3 C s
10 1.703459 1 F s 97 -1.703457 4 F s
126 -1.703524 5 F s 155 1.703524 6 F s
Vector 123 Occ=0.000000D+00 E= 3.756298D+00
MO Center= 1.2D-07, 3.3D-08, -5.3D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.699355 1 F s 97 3.699354 4 F s
126 3.699328 5 F s 155 3.699326 6 F s
39 2.453839 2 C s 68 2.453844 3 C s
35 -2.211480 2 C s 64 -2.211480 3 C s
11 1.550209 1 F px 98 -1.550209 4 F px
Vector 124 Occ=0.000000D+00 E= 3.865594D+00
MO Center= 3.7D-07, 3.5D-07, -7.3D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.354960 1 F s 97 -3.354961 4 F s
126 3.354899 5 F s 155 -3.354901 6 F s
27 -1.077286 1 F dyy 114 1.077287 4 F dyy
14 -1.063397 1 F s 29 -1.062398 1 F dzz
101 1.063398 4 F s 116 1.062398 4 F dzz
Vector 125 Occ=0.000000D+00 E= 4.083638D+00
MO Center= 5.2D-07, 2.3D-07, -2.3D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.813100 1 F s 97 4.813102 4 F s
126 -4.813654 5 F s 155 -4.813655 6 F s
40 3.555536 2 C px 69 -3.555538 3 C px
42 1.585644 2 C pz 71 -1.585645 3 C pz
27 -1.302236 1 F dyy 29 -1.297524 1 F dzz
Vector 126 Occ=0.000000D+00 E= 4.122946D+00
MO Center= 4.0D-07, 5.8D-07, 3.9D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.347537 1 F s 97 3.347536 4 F s
126 3.346830 5 F s 155 3.346833 6 F s
39 -1.922074 2 C s 68 -1.922071 3 C s
24 -1.125639 1 F dxx 111 -1.125640 4 F dxx
145 -1.020976 5 F dzz 174 -1.020976 6 F dzz
Vector 127 Occ=0.000000D+00 E= 4.171459D+00
MO Center= -3.1D-07, 1.2D-07, -2.2D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.471058 1 F s 97 -1.471056 4 F s
126 1.441656 5 F s 155 -1.441655 6 F s
24 -1.112311 1 F dxx 111 1.112310 4 F dxx
36 -0.991912 2 C px 65 -0.991912 3 C px
145 -0.816215 5 F dzz 174 0.816214 6 F dzz
Vector 128 Occ=0.000000D+00 E= 4.172537D+00
MO Center= 1.7D-07, -2.4D-07, -6.8D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.663863 2 C s 72 -8.663864 3 C s
10 4.054104 1 F s 97 -4.054103 4 F s
126 -4.064674 5 F s 155 4.064671 6 F s
39 -1.553494 2 C s 68 1.553495 3 C s
14 -1.491650 1 F s 101 1.491651 4 F s
Vector 129 Occ=0.000000D+00 E= 4.403800D+00
MO Center= 3.1D-07, 2.0D-07, -2.9D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.554360 1 F s 97 1.554360 4 F s
126 -1.554315 5 F s 155 -1.554315 6 F s
36 -1.232530 2 C px 65 1.232530 3 C px
53 -1.157460 2 C dxx 82 -1.157460 3 C dxx
14 -1.148502 1 F s 101 -1.148502 4 F s
Vector 130 Occ=0.000000D+00 E= 4.669414D+00
MO Center= 1.8D-07, 3.1D-07, -2.8D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.364056 2 C s 68 -3.364056 3 C s
35 -2.093252 2 C s 64 2.093252 3 C s
38 2.058473 2 C pz 67 2.058473 3 C pz
37 1.692613 2 C py 66 1.692614 3 C py
43 -1.647877 2 C s 72 1.647877 3 C s
Vector 131 Occ=0.000000D+00 E= 6.221665D+00
MO Center= -1.9D-07, 8.9D-07, 8.0D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.588509 1 F py 95 -0.588508 4 F py
124 0.588501 5 F py 153 -0.588501 6 F py
4 -0.486181 1 F py 9 -0.483909 1 F pz
91 0.486181 4 F py 96 0.483909 4 F pz
120 -0.486175 5 F py 125 -0.483907 5 F pz
Vector 132 Occ=0.000000D+00 E= 6.245338D+00
MO Center= 1.1D-06, -4.8D-07, -8.7D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.594372 1 F py 95 0.594374 4 F py
124 -0.594413 5 F py 153 -0.594412 6 F py
4 -0.486542 1 F py 9 -0.488739 1 F pz
91 -0.486543 4 F py 96 -0.488738 4 F pz
120 0.486575 5 F py 125 0.488769 5 F pz
Vector 133 Occ=0.000000D+00 E= 6.249232D+00
MO Center= -3.9D-07, 4.1D-07, 1.6D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.596821 1 F py 95 0.596820 4 F py
124 0.596784 5 F py 153 0.596783 6 F py
9 -0.490749 1 F pz 96 -0.490749 4 F pz
125 -0.490715 5 F pz 154 -0.490716 6 F pz
4 -0.487266 1 F py 91 -0.487266 4 F py
Vector 134 Occ=0.000000D+00 E= 6.286104D+00
MO Center= 2.5D-07, -3.4D-07, -7.4D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.603440 1 F py 95 -0.603443 4 F py
124 -0.603415 5 F py 153 0.603415 6 F py
9 -0.496108 1 F pz 96 0.496106 4 F pz
125 0.496149 5 F pz 154 -0.496149 6 F pz
4 -0.487740 1 F py 91 0.487742 4 F py
Vector 135 Occ=0.000000D+00 E= 6.289851D+00
MO Center= -6.8D-07, 1.8D-08, -2.9D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.752255 5 F px 152 -0.752255 6 F px
39 0.683200 2 C s 68 0.683200 3 C s
119 -0.610630 5 F px 148 0.610629 6 F px
9 0.581680 1 F pz 96 -0.581681 4 F pz
127 -0.497869 5 F px 156 0.497869 6 F px
Vector 136 Occ=0.000000D+00 E= 6.322746D+00
MO Center= 4.8D-07, 7.6D-07, 6.1D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.731463 5 F px 152 0.731464 6 F px
9 0.608380 1 F pz 96 0.608382 4 F pz
119 -0.582959 5 F px 148 -0.582960 6 F px
127 -0.530421 5 F px 156 -0.530421 6 F px
8 0.500259 1 F py 95 0.500257 4 F py
Vector 137 Occ=0.000000D+00 E= 6.355083D+00
MO Center= 4.2D-06, 1.1D-06, 9.6D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.708694 5 F px 152 -0.708697 6 F px
9 -0.608670 1 F pz 96 0.608673 4 F pz
40 -0.566563 2 C px 69 0.566558 3 C px
119 -0.559226 5 F px 148 0.559228 6 F px
8 -0.500487 1 F py 95 0.500489 4 F py
Vector 138 Occ=0.000000D+00 E= 6.381498D+00
MO Center= -3.3D-06, -1.4D-06, -2.0D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.163678 2 C s 72 -5.163678 3 C s
42 1.623153 2 C pz 71 1.623151 3 C pz
41 1.334664 2 C py 70 1.334664 3 C py
40 -1.213244 2 C px 69 -1.213246 3 C px
14 -1.119038 1 F s 101 1.119039 4 F s
Vector 139 Occ=0.000000D+00 E= 6.442683D+00
MO Center= 1.2D-07, 1.3D-07, -2.0D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.902966 2 C s 68 0.902965 3 C s
10 -0.846186 1 F s 97 -0.846186 4 F s
126 -0.846185 5 F s 155 -0.846185 6 F s
7 0.772272 1 F px 94 -0.772272 4 F px
11 -0.686936 1 F px 98 0.686936 4 F px
Vector 140 Occ=0.000000D+00 E= 6.726047D+00
MO Center= -7.2D-08, 8.7D-08, -3.4D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.107889 2 C pz 67 1.107889 3 C pz
55 1.082558 2 C dxz 84 -1.082558 3 C dxz
43 -0.994973 2 C s 72 0.994973 3 C s
37 0.910980 2 C py 66 0.910980 3 C py
54 0.890154 2 C dxy 83 -0.890153 3 C dxy
Vector 141 Occ=0.000000D+00 E= 6.816192D+00
MO Center= 3.5D-07, 1.9D-07, -2.0D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.858310 1 F px 94 0.858310 4 F px
36 0.671342 2 C px 65 0.671342 3 C px
3 -0.620320 1 F px 90 -0.620320 4 F px
125 0.617831 5 F pz 154 0.617830 6 F pz
124 0.508023 5 F py 153 0.508025 6 F py
Vector 142 Occ=0.000000D+00 E= 6.981333D+00
MO Center= 3.8D-07, 3.3D-07, -7.0D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.682855 2 C px 69 -2.682855 3 C px
14 1.534503 1 F s 101 1.534504 4 F s
130 -1.534505 5 F s 159 -1.534505 6 F s
42 1.196417 2 C pz 71 -1.196418 3 C pz
41 0.983781 2 C py 70 -0.983778 3 C py
Vector 143 Occ=0.000000D+00 E= 8.463378D+00
MO Center= 2.2D-07, 3.9D-07, -2.8D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.670622 2 C s 64 4.670622 3 C s
39 4.214281 2 C s 68 4.214281 3 C s
47 -2.227834 2 C dxx 76 -2.227833 3 C dxx
50 -2.191080 2 C dyy 52 -2.191108 2 C dzz
79 -2.191080 3 C dyy 81 -2.191108 3 C dzz
Vector 144 Occ=0.000000D+00 E= 8.841688D+00
MO Center= 2.7D-07, 3.7D-07, -3.2D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.663391 2 C s 68 -8.663391 3 C s
35 3.562040 2 C s 64 -3.562041 3 C s
53 -2.654574 2 C dxx 82 2.654575 3 C dxx
58 -2.439724 2 C dzz 87 2.439724 3 C dzz
56 -2.420356 2 C dyy 85 2.420356 3 C dyy
Vector 145 Occ=0.000000D+00 E= 8.972081D+00
MO Center= -2.1D-06, 2.7D-06, 2.9D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.741362 5 F dxy 164 -0.741365 6 F dxy
136 -0.609604 5 F dxz 165 0.609606 6 F dxz
21 -0.449761 1 F dyy 23 0.449760 1 F dzz
108 0.449759 4 F dyy 110 -0.449759 4 F dzz
141 -0.346965 5 F dxy 170 0.346966 6 F dxy
Vector 146 Occ=0.000000D+00 E= 8.979577D+00
MO Center= 3.5D-06, -2.0D-06, -2.8D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.746963 5 F dxy 164 0.746962 6 F dxy
136 -0.614205 5 F dxz 165 -0.614204 6 F dxz
21 0.442052 1 F dyy 23 -0.442052 1 F dzz
108 0.442053 4 F dyy 110 -0.442054 4 F dzz
141 -0.351758 5 F dxy 170 -0.351757 6 F dxy
Vector 147 Occ=0.000000D+00 E= 8.991035D+00
MO Center= -9.6D-07, 3.9D-09, -3.0D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.510646 5 F dxy 164 -0.510645 6 F dxy
21 0.457058 1 F dyy 23 -0.457057 1 F dzz
108 -0.457057 4 F dyy 110 0.457056 4 F dzz
136 -0.419876 5 F dxz 165 0.419875 6 F dxz
137 -0.352391 5 F dyy 139 0.352397 5 F dzz
Vector 148 Occ=0.000000D+00 E= 9.045837D+00
MO Center= 3.6D-07, -1.0D-07, -4.7D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.425253 1 F dyy 23 -0.425256 1 F dzz
108 0.425255 4 F dyy 110 -0.425256 4 F dzz
137 0.406617 5 F dyy 139 -0.406611 5 F dzz
166 0.406617 6 F dyy 168 -0.406611 6 F dzz
135 -0.403506 5 F dxy 164 -0.403508 6 F dxy
Vector 149 Occ=0.000000D+00 E= 9.057236D+00
MO Center= -5.0D-07, 1.6D-06, 1.7D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.860201 1 F dyz 109 -0.860200 4 F dyz
134 0.500850 5 F dxx 163 -0.500851 6 F dxx
28 -0.429820 1 F dyz 115 0.429819 4 F dyz
138 0.403006 5 F dyz 167 -0.403007 6 F dyz
20 0.328876 1 F dxz 107 -0.328879 4 F dxz
Vector 150 Occ=0.000000D+00 E= 9.074221D+00
MO Center= 9.5D-07, 8.9D-07, 8.1D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.954488 1 F dyz 109 -0.954488 4 F dyz
39 -0.891618 2 C s 68 0.891618 3 C s
53 0.649762 2 C dxx 82 -0.649762 3 C dxx
35 0.646020 2 C s 64 -0.646021 3 C s
138 -0.531751 5 F dyz 167 0.531750 6 F dyz
Vector 151 Occ=0.000000D+00 E= 9.078956D+00
MO Center= 2.0D-07, -1.6D-06, -2.3D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.911582 2 C px 69 -0.911583 3 C px
22 0.873124 1 F dyz 109 0.873124 4 F dyz
10 0.569671 1 F s 97 0.569671 4 F s
126 -0.569691 5 F s 155 -0.569691 6 F s
134 -0.491990 5 F dxx 163 -0.491988 6 F dxx
Vector 152 Occ=0.000000D+00 E= 9.104650D+00
MO Center= 6.5D-07, -2.1D-07, -5.8D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.940997 1 F dyz 109 0.940997 4 F dyz
35 -0.733325 2 C s 64 -0.733324 3 C s
138 0.526078 5 F dyz 167 0.526079 6 F dyz
28 -0.490951 1 F dyz 115 -0.490951 4 F dyz
39 -0.473397 2 C s 68 -0.473398 3 C s
Vector 153 Occ=0.000000D+00 E= 9.149492D+00
MO Center= -4.2D-08, 1.5D-07, -3.1D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.705375 1 F dxy 106 0.705380 4 F dxy
20 -0.580000 1 F dxz 107 -0.579992 4 F dxz
137 0.480477 5 F dyy 139 -0.480469 5 F dzz
166 0.480475 6 F dyy 168 -0.480472 6 F dzz
25 -0.389653 1 F dxy 112 -0.389656 4 F dxy
Vector 154 Occ=0.000000D+00 E= 9.164871D+00
MO Center= -3.9D-07, -2.0D-07, -3.7D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.683751 1 F dxz 107 -0.683759 4 F dxz
138 -0.615480 5 F dyz 167 0.615481 6 F dyz
19 0.562225 1 F dxy 106 -0.562215 4 F dxy
136 0.507443 5 F dxz 165 -0.507443 6 F dxz
22 -0.421509 1 F dyz 109 0.421507 4 F dyz
Vector 155 Occ=0.000000D+00 E= 9.213072D+00
MO Center= -8.9D-08, 6.1D-07, 4.3D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.731864 1 F dxy 106 -0.731866 4 F dxy
20 -0.601788 1 F dxz 107 0.601785 4 F dxz
135 0.563208 5 F dxy 164 -0.563206 6 F dxy
136 -0.463108 5 F dxz 165 0.463111 6 F dxz
25 -0.425583 1 F dxy 112 0.425584 4 F dxy
Vector 156 Occ=0.000000D+00 E= 9.263069D+00
MO Center= 4.0D-07, -3.9D-07, -7.9D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.680848 1 F dxy 106 0.680850 4 F dxy
135 -0.649658 5 F dxy 164 -0.649656 6 F dxy
20 -0.559842 1 F dxz 107 -0.559841 4 F dxz
136 0.534192 5 F dxz 165 0.534193 6 F dxz
25 -0.411485 1 F dxy 112 -0.411486 4 F dxy
Vector 157 Occ=0.000000D+00 E= 9.351570D+00
MO Center= 4.3D-07, 2.1D-07, -1.0D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.727922 1 F dxy 106 -0.727925 4 F dxy
20 -0.598546 1 F dxz 107 0.598543 4 F dxz
137 -0.483732 5 F dyy 139 0.483732 5 F dzz
166 0.483733 6 F dyy 168 -0.483732 6 F dzz
25 -0.473968 1 F dxy 112 0.473970 4 F dxy
Vector 158 Occ=0.000000D+00 E= 9.513640D+00
MO Center= 3.7D-07, 2.3D-07, -1.1D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.315131 2 C dxx 82 1.315131 3 C dxx
57 -1.290359 2 C dyz 86 -1.290358 3 C dyz
55 -1.173001 2 C dxz 84 -1.173001 3 C dxz
40 1.091969 2 C px 69 -1.091970 3 C px
54 -0.964512 2 C dxy 83 -0.964513 3 C dxy
Vector 159 Occ=0.000000D+00 E= 9.601209D+00
MO Center= -2.8D-07, 3.3D-07, 6.6D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.765638 1 F dxz 55 -0.761921 2 C dxz
84 -0.761924 3 C dxz 107 0.765639 4 F dxz
19 0.629564 1 F dxy 54 -0.626509 2 C dxy
83 -0.626505 3 C dxy 106 0.629562 4 F dxy
26 -0.587909 1 F dxz 113 -0.587910 4 F dxz
Vector 160 Occ=0.000000D+00 E= 9.654924D+00
MO Center= 2.4D-07, 2.2D-07, -4.2D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.952705 1 F s 97 -0.952705 4 F s
126 0.953032 5 F s 155 -0.953033 6 F s
36 0.674955 2 C px 65 0.674955 3 C px
138 -0.653212 5 F dyz 167 0.653213 6 F dyz
11 0.611427 1 F px 98 0.611427 4 F px
Vector 161 Occ=0.000000D+00 E= 9.656825D+00
MO Center= 2.2D-07, -1.5D-07, -4.7D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.526766 2 C s 72 -1.526766 3 C s
55 -1.078862 2 C dxz 84 1.078862 3 C dxz
39 -0.958868 2 C s 68 0.958868 3 C s
54 -0.887116 2 C dxy 83 0.887115 3 C dxy
35 0.831616 2 C s 64 -0.831615 3 C s
Vector 162 Occ=0.000000D+00 E= 9.788277D+00
MO Center= 2.8D-07, 1.7D-07, -1.4D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.465569 1 F s 97 1.465569 4 F s
126 1.465557 5 F s 155 1.465558 6 F s
11 0.793451 1 F px 98 -0.793451 4 F px
53 -0.758720 2 C dxx 82 -0.758720 3 C dxx
58 -0.680468 2 C dzz 87 -0.680468 3 C dzz
Vector 163 Occ=0.000000D+00 E= 9.832305D+00
MO Center= 1.5D-07, 5.0D-09, -3.1D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.826683 1 F s 97 1.826683 4 F s
126 -1.826682 5 F s 155 -1.826682 6 F s
40 1.089046 2 C px 69 -1.089047 3 C px
11 1.006728 1 F px 98 -1.006728 4 F px
53 -0.972600 2 C dxx 82 -0.972600 3 C dxx
Vector 164 Occ=0.000000D+00 E= 9.928081D+00
MO Center= 3.9D-07, 1.1D-07, -1.8D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.607714 2 C s 68 -3.607714 3 C s
10 2.581909 1 F s 97 -2.581910 4 F s
126 -2.581924 5 F s 155 2.581924 6 F s
53 -2.411243 2 C dxx 82 2.411243 3 C dxx
43 2.106934 2 C s 72 -2.106934 3 C s
Vector 165 Occ=0.000000D+00 E= 2.275045D+01
MO Center= -1.8D-07, 1.0D-08, -3.1D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.249336 1 F s 93 -4.249335 4 F s
122 4.249118 5 F s 151 -4.249117 6 F s
10 2.526752 1 F s 97 -2.526751 4 F s
126 2.526614 5 F s 155 -2.526613 6 F s
18 -1.675271 1 F dxx 21 -1.675849 1 F dyy
Vector 166 Occ=0.000000D+00 E= 2.280835D+01
MO Center= 4.6D-07, 3.4D-07, 1.2D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.236510 1 F s 93 4.236511 4 F s
122 4.236736 5 F s 151 4.236738 6 F s
10 2.836578 1 F s 97 2.836579 4 F s
126 2.836749 5 F s 155 2.836750 6 F s
18 -1.677155 1 F dxx 21 -1.679457 1 F dyy
Vector 167 Occ=0.000000D+00 E= 2.303790D+01
MO Center= 9.2D-07, 2.6D-07, 1.3D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.234350 2 C s 72 -5.234350 3 C s
6 4.249573 1 F s 93 -4.249577 4 F s
122 -4.249789 5 F s 151 4.249792 6 F s
10 2.839488 1 F s 97 -2.839490 4 F s
126 -2.839619 5 F s 155 2.839621 6 F s
Vector 168 Occ=0.000000D+00 E= 2.310456D+01
MO Center= -4.4D-07, -1.2D-07, -4.8D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.153386 1 F s 93 4.153383 4 F s
122 -4.153157 5 F s 151 -4.153154 6 F s
10 3.271414 1 F s 97 3.271412 4 F s
126 -3.271258 5 F s 155 -3.271256 6 F s
18 -1.693552 1 F dxx 21 -1.686198 1 F dyy
Vector 169 Occ=0.000000D+00 E= 3.444609D+01
MO Center= 2.5D-07, 3.9D-07, -3.1D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.055630 2 C s 68 5.055630 3 C s
35 4.126682 2 C s 64 4.126682 3 C s
31 -3.134988 2 C s 60 -3.134988 3 C s
50 -1.894888 2 C dyy 58 -1.901397 2 C dzz
87 -1.901397 3 C dzz 52 -1.889620 2 C dzz
Vector 170 Occ=0.000000D+00 E= 3.598723D+01
MO Center= 2.5D-07, 4.1D-07, -3.2D-07, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.886314 2 C s 68 -10.886314 3 C s
31 -3.288388 2 C s 60 3.288388 3 C s
35 3.108441 2 C s 64 -3.108441 3 C s
53 -3.044363 2 C dxx 82 3.044363 3 C dxx
56 -2.669893 2 C dyy 85 2.669893 3 C dyy
Vector 171 Occ=0.000000D+00 E= 8.441792D+01
MO Center= -4.0D-07, -1.4D-07, -4.9D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.581208 1 F s 93 -2.581207 4 F s
122 2.581188 5 F s 151 -2.581186 6 F s
10 2.104790 1 F s 97 -2.104788 4 F s
126 2.104773 5 F s 155 -2.104771 6 F s
2 -2.078694 1 F s 89 2.078692 4 F s
Vector 172 Occ=0.000000D+00 E= 8.466842D+01
MO Center= 7.3D-07, 4.3D-07, 2.2D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.581434 1 F s 93 2.581436 4 F s
122 2.581456 5 F s 151 2.581458 6 F s
10 2.436976 1 F s 97 2.436977 4 F s
126 2.436998 5 F s 155 2.437000 6 F s
2 -2.087938 1 F s 89 -2.087939 4 F s
Vector 173 Occ=0.000000D+00 E= 8.534842D+01
MO Center= 7.8D-07, 2.2D-07, -3.4D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.971357 2 C s 72 -4.971357 3 C s
6 2.642626 1 F s 93 -2.642628 4 F s
122 -2.642648 5 F s 151 2.642649 6 F s
10 2.526483 1 F s 97 -2.526485 4 F s
126 -2.526501 5 F s 155 2.526502 6 F s
Vector 174 Occ=0.000000D+00 E= 8.562696D+01
MO Center= -3.6D-07, -1.3D-08, -3.5D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.847440 1 F s 97 2.847438 4 F s
126 -2.847416 5 F s 155 -2.847415 6 F s
6 2.579199 1 F s 93 2.579198 4 F s
122 -2.579175 5 F s 151 -2.579174 6 F s
2 -2.121654 1 F s 89 -2.121653 4 F s
center of mass
--------------
x = 0.00000038 y = 0.00000035 z = -0.00000037
moments of inertia (a.u.)
------------------
501.417911199537 63.062677896352 76.693960159947
63.062677896352 685.917576446227 -245.984065726422
76.693960159947 -245.984065726422 589.029603482815
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 0.000000 -0.000009 -0.000009 0.000018
1 0 1 0 0.000000 -0.000008 -0.000008 0.000017
1 0 0 1 -0.000000 0.000009 0.000009 -0.000018
2 2 0 0 -24.253741 -103.859379 -103.859379 183.465018
2 1 1 0 -0.029627 15.057259 15.057259 -30.144145
2 1 0 1 -0.036029 18.311954 18.311954 -36.659937
2 0 2 0 -22.888832 -59.501730 -59.501730 96.114628
2 0 1 1 -1.078043 -58.983812 -58.983812 116.889580
2 0 0 2 -23.313447 -82.734218 -82.734218 142.154989
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 174
number of shells: 66
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.
--- ---------- --------- --------- ---------
F 0.50 49 11.0 434
C 0.70 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 294
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=C2F4 charge=0 mult=1 machinejob:emslcs01
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 -0.000010 -0.000012 -0.000014
2 C -0.623668 0.686080 0.834377 0.000156 -0.000171 -0.000207
3 C 0.623669 -0.686079 -0.834378 -0.000156 0.000171 0.000207
4 F 3.112829 -0.779558 -0.948058 0.000010 0.000012 0.000014
5 F -0.493451 -2.101947 -2.556280 -0.000021 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000021 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 3.98 |
----------------------------------------
| WALL | 0.01 | 3.98 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -475.68371745 -1.5D-06 0.00033 0.00009 0.00083 0.00115 304.5
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.31951 0.00001
2 Stretch 2 3 1.32013 -0.00033
3 Stretch 2 6 1.31951 0.00001
4 Stretch 3 4 1.31951 0.00001
5 Stretch 3 5 1.31951 0.00001
6 Bend 1 2 3 123.38378 -0.00001
7 Bend 1 2 6 113.23232 0.00002
8 Bend 2 3 4 123.38380 -0.00001
9 Bend 2 3 5 123.38389 -0.00001
10 Bend 3 2 6 123.38390 -0.00001
11 Bend 4 3 5 113.23231 0.00002
12 Torsion 1 2 3 4 -179.99983 0.00000
13 Torsion 1 2 3 5 -0.00006 -0.00000
14 Torsion 4 3 2 6 0.00034 0.00000
15 Torsion 5 3 2 6 -179.99989 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -475.68371745 -1.5D-06 0.00033 0.00009 0.00083 0.00115 304.5
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.31951 0.00001
2 Stretch 2 3 1.32013 -0.00033
3 Stretch 2 6 1.31951 0.00001
4 Stretch 3 4 1.31951 0.00001
5 Stretch 3 5 1.31951 0.00001
6 Bend 1 2 3 123.38378 -0.00001
7 Bend 1 2 6 113.23232 0.00002
8 Bend 2 3 4 123.38380 -0.00001
9 Bend 2 3 5 123.38389 -0.00001
10 Bend 3 2 6 123.38390 -0.00001
11 Bend 4 3 5 113.23231 0.00002
12 Torsion 1 2 3 4 -179.99983 0.00000
13 Torsion 1 2 3 5 -0.00006 -0.00000
14 Torsion 4 3 2 6 0.00034 0.00000
15 Torsion 5 3 2 6 -179.99989 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 F 9.0000 -1.64723760 0.41252265 0.50169185
2 C 6.0000 -0.33003092 0.36305814 0.44153315
3 C 6.0000 0.33003141 -0.36305738 -0.44153374
4 F 9.0000 1.64723805 -0.41252460 -0.50169060
5 F 9.0000 -0.26112282 -1.11230236 -1.35272540
6 F 9.0000 0.26112312 1.11230479 1.35272350
Atomic Mass
-----------
F 18.998400
C 12.000000
Effective nuclear repulsion energy (a.u.) 244.2740104150
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000184443 0.0000169465 -0.0000178766
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.31951 -0.03049
2 Stretch 2 3 1.32013 -0.01283
3 Stretch 2 6 1.31951 -0.03048
4 Stretch 3 4 1.31951 -0.03049
5 Stretch 3 5 1.31951 -0.03048
6 Bend 1 2 3 123.38378 3.26284
7 Bend 1 2 6 113.23232 -6.52488
8 Bend 2 3 4 123.38380 3.26291
9 Bend 2 3 5 123.38389 3.26241
10 Bend 3 2 6 123.38390 3.26205
11 Bend 4 3 5 113.23231 -6.52531
12 Torsion 1 2 3 4 -179.99983 -0.00052
13 Torsion 1 2 3 5 -0.00006 0.00004
14 Torsion 4 3 2 6 0.00034 -0.00045
15 Torsion 5 3 2 6 -179.99989 0.00011
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 F | 2.49351 | 1.31951
3 C | 2 C | 2.49468 | 1.32013
4 F | 3 C | 2.49351 | 1.31951
5 F | 3 C | 2.49351 | 1.31951
6 F | 2 C | 2.49351 | 1.31951
------------------------------------------------------------------------------
number of included internuclear distances: 5
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 F | 2 C | 3 C | 123.38
1 F | 2 C | 6 F | 113.23
3 C | 2 C | 6 F | 123.38
2 C | 3 C | 4 F | 123.38
2 C | 3 C | 5 F | 123.38
4 F | 3 C | 5 F | 113.23
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Task times cpu: 299.6s wall: 304.4s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 174
number of shells: 66
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.
--- ---------- --------- --------- ---------
F 0.50 49 11.0 434
C 0.70 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 294
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=C2F4 charge=0 mult=1 machinejob:emslcs01
Time after variat. SCF: 300.1
Time prior to 1st pass: 300.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.19 62190974
Stack Space remaining (MW): 62.26 62258132
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -475.6837174514 -7.20D+02 6.65D-09 2.43D-14 301.8
d= 0,ls=0.0,diis 2 -475.6837174514 -1.82D-12 1.43D-09 3.41D-14 303.4
Total DFT energy = -475.683717451364
One electron energy = -1144.181138736187
Coulomb energy = 476.907668771123
Exchange-Corr. energy = -52.684257901327
Nuclear repulsion energy = 244.274010415026
Numeric. integr. density = 47.999998859084
Total iterative time = 3.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.475556D+01
MO Center= -3.4D-03, 5.8D-03, 7.0D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.275621 1 F s 88 0.274115 4 F s
146 -0.275005 6 F s 117 -0.272708 5 F s
2 0.234506 1 F s 89 0.233224 4 F s
147 -0.233982 6 F s 118 -0.232026 5 F s
Vector 2 Occ=2.000000D+00 E=-2.475555D+01
MO Center= -1.4D-02, 1.3D-02, 1.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.280896 1 F s 88 -0.275700 4 F s
146 0.272579 6 F s 117 -0.268101 5 F s
2 0.239035 1 F s 89 -0.234612 4 F s
147 0.231955 6 F s 118 -0.228143 5 F s
43 0.025633 2 C s 72 -0.025607 3 C s
Vector 3 Occ=2.000000D+00 E=-2.475555D+01
MO Center= 1.0D-02, -3.3D-03, -4.0D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.278449 5 F s 146 -0.278118 6 F s
88 -0.272079 4 F s 1 0.268601 1 F s
118 0.237041 5 F s 147 -0.236760 6 F s
89 -0.231621 4 F s 2 0.228661 1 F s
Vector 4 Occ=2.000000D+00 E=-2.475555D+01
MO Center= 7.0D-03, -1.5D-02, -1.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.278025 5 F s 88 0.275505 4 F s
1 0.272146 1 F s 146 0.271666 6 F s
118 0.236654 5 F s 89 0.234510 4 F s
2 0.231651 1 F s 147 0.231243 6 F s
Vector 5 Occ=2.000000D+00 E=-1.037507D+01
MO Center= -3.2D-05, 3.6D-05, 4.3D-05, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.399663 2 C s 59 0.399624 3 C s
31 0.320666 2 C s 60 0.320634 3 C s
39 0.037895 2 C s 68 0.037888 3 C s
Vector 6 Occ=2.000000D+00 E=-1.037413D+01
MO Center= 3.3D-05, -3.5D-05, -4.4D-05, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.399813 2 C s 59 -0.399852 3 C s
31 0.320275 2 C s 60 -0.320307 3 C s
39 0.071993 2 C s 68 -0.071997 3 C s
Vector 7 Occ=2.000000D+00 E=-1.329539D+00
MO Center= -2.0D-06, 3.0D-06, 3.2D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266689 1 F s 93 0.266688 4 F s
122 0.266686 5 F s 151 0.266687 6 F s
10 0.187081 1 F s 97 0.187081 4 F s
126 0.187080 5 F s 155 0.187081 6 F s
35 0.130926 2 C s 64 0.130926 3 C s
Vector 8 Occ=2.000000D+00 E=-1.315498D+00
MO Center= 3.1D-06, -2.4D-06, -3.3D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.275296 1 F s 93 -0.275297 4 F s
122 -0.275294 5 F s 151 0.275293 6 F s
10 0.197061 1 F s 97 -0.197062 4 F s
126 -0.197060 5 F s 155 0.197059 6 F s
39 0.111891 2 C s 68 -0.111891 3 C s
Vector 9 Occ=2.000000D+00 E=-1.272890D+00
MO Center= -3.5D-06, 3.8D-06, 4.3D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.292186 1 F s 93 -0.292184 4 F s
122 0.292187 5 F s 151 -0.292189 6 F s
10 0.193313 1 F s 97 -0.193311 4 F s
126 0.193312 5 F s 155 -0.193313 6 F s
2 -0.095920 1 F s 89 0.095920 4 F s
Vector 10 Occ=2.000000D+00 E=-1.262109D+00
MO Center= 3.2D-06, -3.8D-06, -5.0D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.294831 1 F s 93 0.294833 4 F s
122 -0.294835 5 F s 151 -0.294833 6 F s
10 0.218612 1 F s 97 0.218613 4 F s
126 -0.218614 5 F s 155 -0.218613 6 F s
2 -0.097865 1 F s 89 -0.097865 4 F s
Vector 11 Occ=2.000000D+00 E=-8.277960D-01
MO Center= 1.4D-07, 3.9D-07, -1.7D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.341335 2 C s 64 0.341335 3 C s
39 0.126592 2 C s 68 0.126592 3 C s
6 -0.123583 1 F s 93 -0.123583 4 F s
122 -0.123583 5 F s 151 -0.123583 6 F s
31 -0.118458 2 C s 60 -0.118458 3 C s
Vector 12 Occ=2.000000D+00 E=-6.849008D-01
MO Center= -7.5D-08, 7.5D-07, 5.5D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.219506 2 C s 64 -0.219506 3 C s
7 0.173200 1 F px 94 0.173200 4 F px
43 -0.156277 2 C s 72 0.156277 3 C s
10 -0.141477 1 F s 97 0.141477 4 F s
126 0.141476 5 F s 155 -0.141476 6 F s
Vector 13 Occ=2.000000D+00 E=-6.416491D-01
MO Center= 1.7D-06, -8.8D-09, -4.4D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.155223 5 F px 152 -0.155223 6 F px
7 0.152292 1 F px 94 -0.152293 4 F px
38 0.126201 2 C pz 67 -0.126201 3 C pz
127 0.117679 5 F px 156 -0.117679 6 F px
11 0.111652 1 F px 98 -0.111652 4 F px
Vector 14 Occ=2.000000D+00 E=-6.339682D-01
MO Center= -1.4D-06, 7.2D-07, 5.1D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.174266 1 F px 94 0.174265 4 F px
36 -0.145989 2 C px 65 -0.145989 3 C px
125 0.142694 5 F pz 154 0.142694 6 F pz
11 0.128272 1 F px 98 0.128271 4 F px
3 0.120493 1 F px 90 0.120492 4 F px
Vector 15 Occ=2.000000D+00 E=-5.906181D-01
MO Center= 8.4D-07, -7.7D-07, -1.3D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.201524 1 F px 94 -0.201524 4 F px
11 0.154192 1 F px 98 -0.154192 4 F px
125 -0.154461 5 F pz 154 0.154462 6 F pz
3 0.139482 1 F px 90 -0.139482 4 F px
36 -0.128437 2 C px 65 0.128437 3 C px
Vector 16 Occ=2.000000D+00 E=-5.770228D-01
MO Center= -3.2D-07, 9.9D-07, 6.9D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.137191 1 F py 95 0.137191 4 F py
124 0.137190 5 F py 153 0.137191 6 F py
37 0.131147 2 C py 66 0.131147 3 C py
12 0.115271 1 F py 99 0.115272 4 F py
128 0.115271 5 F py 157 0.115272 6 F py
Vector 17 Occ=2.000000D+00 E=-5.339597D-01
MO Center= 1.2D-06, -4.1D-07, -9.0D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.162590 1 F py 95 -0.162590 4 F py
124 -0.162589 5 F py 153 0.162589 6 F py
12 0.137617 1 F py 99 -0.137618 4 F py
128 -0.137616 5 F py 157 0.137616 6 F py
9 -0.133692 1 F pz 96 0.133692 4 F pz
Vector 18 Occ=2.000000D+00 E=-5.073481D-01
MO Center= -6.4D-08, 9.2D-07, 7.9D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.344657 2 C s 72 -0.344657 3 C s
123 0.178788 5 F px 152 0.178788 6 F px
9 -0.173223 1 F pz 96 -0.173224 4 F pz
127 0.155231 5 F px 156 0.155232 6 F px
13 -0.144081 1 F pz 100 -0.144081 4 F pz
Vector 19 Occ=2.000000D+00 E=-4.850865D-01
MO Center= -5.3D-06, 5.9D-06, 6.9D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179033 1 F py 95 -0.179032 4 F py
124 0.179033 5 F py 153 -0.179034 6 F py
12 0.152533 1 F py 99 -0.152532 4 F py
128 0.152532 5 F py 157 -0.152533 6 F py
9 -0.147214 1 F pz 96 0.147212 4 F pz
Vector 20 Occ=2.000000D+00 E=-4.787429D-01
MO Center= 5.2D-06, -5.9D-06, -7.5D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181217 1 F py 95 0.181219 4 F py
124 -0.181220 5 F py 153 -0.181219 6 F py
12 0.154529 1 F py 99 0.154531 4 F py
128 -0.154532 5 F py 157 -0.154531 6 F py
9 -0.149012 1 F pz 96 -0.149013 4 F pz
Vector 21 Occ=2.000000D+00 E=-4.752434D-01
MO Center= -1.8D-06, 2.0D-06, 2.0D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.233212 5 F px 152 0.233213 6 F px
127 0.199033 5 F px 156 0.199034 6 F px
9 0.165427 1 F pz 96 0.165426 4 F pz
119 0.162098 5 F px 148 0.162098 6 F px
13 0.147369 1 F pz 100 0.147369 4 F pz
Vector 22 Occ=2.000000D+00 E=-4.712523D-01
MO Center= 9.6D-07, -5.1D-07, -1.0D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.154320 1 F pz 96 -0.154321 4 F pz
125 -0.133996 5 F pz 154 0.133997 6 F pz
13 0.132819 1 F pz 100 -0.132820 4 F pz
123 0.130540 5 F px 152 -0.130540 6 F px
8 0.126893 1 F py 95 -0.126892 4 F py
Vector 23 Occ=2.000000D+00 E=-4.554538D-01
MO Center= 1.5D-06, -2.0D-06, -2.7D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.233463 5 F px 152 -0.233462 6 F px
127 0.189383 5 F px 156 -0.189382 6 F px
9 -0.181034 1 F pz 96 0.181034 4 F pz
119 0.162665 5 F px 148 -0.162664 6 F px
13 -0.152478 1 F pz 100 0.152479 4 F pz
Vector 24 Occ=2.000000D+00 E=-2.788384D-01
MO Center= 1.9D-07, 4.1D-07, -2.7D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213320 2 C py 66 0.213320 3 C py
41 0.182018 2 C py 70 0.182018 3 C py
38 -0.175406 2 C pz 67 -0.175406 3 C pz
42 -0.149668 2 C pz 71 -0.149668 3 C pz
33 0.140508 2 C py 62 0.140508 3 C py
Vector 25 Occ=0.000000D+00 E=-7.074357D-03
MO Center= 1.2D-07, 8.9D-07, 3.2D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.088795 2 C s 72 1.088796 3 C s
14 -0.568588 1 F s 101 -0.568587 4 F s
130 -0.568586 5 F s 159 -0.568587 6 F s
39 0.564968 2 C s 68 0.564968 3 C s
46 0.221493 2 C pz 75 -0.221493 3 C pz
Vector 26 Occ=0.000000D+00 E= 8.934501D-03
MO Center= 2.9D-07, 2.0D-06, -1.7D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.460642 2 C py 70 -0.460648 3 C py
42 -0.378771 2 C pz 71 0.378764 3 C pz
37 0.284492 2 C py 66 -0.284495 3 C py
38 -0.233931 2 C pz 67 0.233927 3 C pz
45 0.218827 2 C py 74 -0.218830 3 C py
Vector 27 Occ=0.000000D+00 E= 1.829850D-02
MO Center= -3.7D-08, 4.4D-07, -3.6D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.524876 1 F s 101 -0.524876 4 F s
130 0.524893 5 F s 159 -0.524892 6 F s
44 0.492626 2 C px 73 0.492625 3 C px
40 0.385366 2 C px 69 0.385366 3 C px
46 0.219727 2 C pz 75 0.219738 3 C pz
Vector 28 Occ=0.000000D+00 E= 2.501180D-02
MO Center= 6.5D-07, -1.4D-06, 4.9D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.414113 2 C s 72 -6.414112 3 C s
46 -1.754710 2 C pz 75 -1.754709 3 C pz
45 -1.442837 2 C py 74 -1.442838 3 C py
44 1.311599 2 C px 73 1.311599 3 C px
39 -0.941111 2 C s 68 0.941111 3 C s
Vector 29 Occ=0.000000D+00 E= 5.012526D-02
MO Center= 1.6D-07, 5.5D-07, -7.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.523090 2 C py 74 0.523089 3 C py
46 -0.430142 2 C pz 75 -0.430142 3 C pz
41 -0.117289 2 C py 70 -0.117290 3 C py
42 0.096444 2 C pz 71 0.096443 3 C pz
16 -0.059948 1 F py 103 -0.059948 4 F py
Vector 30 Occ=0.000000D+00 E= 8.216018D-02
MO Center= -2.2D-07, 1.0D-06, 2.8D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.467243 2 C pz 75 -1.467240 3 C pz
45 1.206452 2 C py 74 -1.206450 3 C py
44 -1.096663 2 C px 73 1.096660 3 C px
39 0.803882 2 C s 68 0.803882 3 C s
43 0.210479 2 C s 72 0.210495 3 C s
Vector 31 Occ=0.000000D+00 E= 8.376834D-02
MO Center= -3.5D-07, 1.1D-06, 3.4D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.947653 2 C px 73 -2.947652 3 C px
46 1.314482 2 C pz 75 -1.314482 3 C pz
45 1.080855 2 C py 74 -1.080854 3 C py
14 1.064875 1 F s 101 1.064874 4 F s
130 -1.064881 5 F s 159 -1.064881 6 F s
Vector 32 Occ=0.000000D+00 E= 8.611810D-02
MO Center= 8.6D-07, -1.3D-07, -1.1D-06, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.697763 2 C px 73 0.697767 3 C px
14 0.670522 1 F s 101 -0.670524 4 F s
130 0.670527 5 F s 159 -0.670526 6 F s
46 0.311257 2 C pz 75 0.311228 3 C pz
10 -0.284333 1 F s 97 0.284333 4 F s
Vector 33 Occ=0.000000D+00 E= 9.186621D-02
MO Center= 3.7D-07, 3.5D-07, -5.5D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.977273 2 C py 74 -1.977262 3 C py
46 -1.625824 2 C pz 75 1.625837 3 C pz
41 -0.131311 2 C py 70 0.131310 3 C py
16 -0.122582 1 F py 103 0.122581 4 F py
132 0.122581 5 F py 161 -0.122580 6 F py
Vector 34 Occ=0.000000D+00 E= 1.066567D-01
MO Center= 6.2D-07, -4.0D-07, -6.2D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.425369 2 C s 72 -34.425369 3 C s
46 -6.340473 2 C pz 75 -6.340472 3 C pz
45 -5.213551 2 C py 74 -5.213554 3 C py
44 4.739294 2 C px 73 4.739295 3 C px
39 1.031446 2 C s 68 -1.031444 3 C s
Vector 35 Occ=0.000000D+00 E= 1.752298D-01
MO Center= -9.1D-07, 1.4D-06, 1.4D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.948859 2 C s 68 2.948852 3 C s
43 -0.983371 2 C s 72 -0.983218 3 C s
10 -0.600563 1 F s 97 -0.600561 4 F s
126 -0.600559 5 F s 155 -0.600561 6 F s
15 -0.539106 1 F px 102 0.539106 4 F px
Vector 36 Occ=0.000000D+00 E= 1.811103D-01
MO Center= 1.2D-06, -7.2D-07, -1.2D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.834244 2 C s 72 -40.834247 3 C s
46 -6.725850 2 C pz 75 -6.725851 3 C pz
45 -5.530434 2 C py 74 -5.530434 3 C py
44 5.027336 2 C px 73 5.027336 3 C px
39 -2.270654 2 C s 68 2.270667 3 C s
Vector 37 Occ=0.000000D+00 E= 1.904218D-01
MO Center= -1.2D-07, 3.2D-08, -1.9D-07, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.690121 2 C s 68 -0.690113 3 C s
15 0.633240 1 F px 102 -0.633239 4 F px
131 0.574873 5 F px 160 -0.574873 6 F px
14 0.397875 1 F s 101 0.397875 4 F s
130 0.397855 5 F s 159 0.397855 6 F s
Vector 38 Occ=0.000000D+00 E= 2.003504D-01
MO Center= -6.7D-08, 2.7D-07, -1.1D-07, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.545267 1 F py 103 -0.545265 4 F py
132 0.545264 5 F py 161 -0.545270 6 F py
17 -0.448353 1 F pz 104 0.448355 4 F pz
133 -0.448354 5 F pz 162 0.448348 6 F pz
12 -0.181091 1 F py 99 0.181091 4 F py
Vector 39 Occ=0.000000D+00 E= 2.224460D-01
MO Center= 4.9D-07, -6.0D-07, -4.5D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.900059 2 C s 68 -4.900058 3 C s
14 -2.382878 1 F s 101 2.382878 4 F s
130 2.382865 5 F s 159 -2.382866 6 F s
42 1.780194 2 C pz 71 1.780194 3 C pz
15 -1.699581 1 F px 102 -1.699582 4 F px
Vector 40 Occ=0.000000D+00 E= 2.346649D-01
MO Center= 9.0D-07, 1.4D-07, 3.8D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.320978 1 F s 101 -1.320981 4 F s
130 1.320980 5 F s 159 -1.320982 6 F s
15 1.081608 1 F px 102 1.081609 4 F px
40 1.062927 2 C px 69 1.062927 3 C px
133 0.939287 5 F pz 162 0.939288 6 F pz
Vector 41 Occ=0.000000D+00 E= 2.730112D-01
MO Center= -6.0D-07, 1.7D-06, -1.3D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.085886 2 C s 68 5.085885 3 C s
14 -3.126105 1 F s 101 -3.126104 4 F s
130 -3.126071 5 F s 159 -3.126070 6 F s
43 1.518186 2 C s 72 1.518188 3 C s
15 -0.957709 1 F px 102 0.957709 4 F px
Vector 42 Occ=0.000000D+00 E= 2.791379D-01
MO Center= 3.8D-07, 6.5D-07, -8.2D-07, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.712470 1 F py 103 0.712472 4 F py
132 -0.712492 5 F py 161 -0.712472 6 F py
17 -0.585846 1 F pz 104 -0.585844 4 F pz
133 0.585840 5 F pz 162 0.585864 6 F pz
12 -0.189600 1 F py 99 -0.189599 4 F py
Vector 43 Occ=0.000000D+00 E= 2.877779D-01
MO Center= 1.0D-07, -1.3D-06, 1.5D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.804379 1 F py 103 0.804381 4 F py
132 0.804365 5 F py 161 0.804376 6 F py
17 -0.661418 1 F pz 104 -0.661416 4 F pz
133 -0.661415 5 F pz 162 -0.661402 6 F pz
45 -0.629454 2 C py 74 -0.629445 3 C py
Vector 44 Occ=0.000000D+00 E= 2.986536D-01
MO Center= -2.3D-07, 8.8D-07, -2.2D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.620603 2 C s 72 -12.620603 3 C s
46 -3.209131 2 C pz 75 -3.209131 3 C pz
45 -2.638760 2 C py 74 -2.638759 3 C py
44 2.398679 2 C px 73 2.398678 3 C px
39 2.123362 2 C s 68 -2.123358 3 C s
Vector 45 Occ=0.000000D+00 E= 3.028538D-01
MO Center= 9.8D-08, 6.1D-07, 2.2D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.395302 5 F px 160 1.395302 6 F px
15 1.222116 1 F px 102 1.222115 4 F px
44 -1.048438 2 C px 73 -1.048436 3 C px
17 0.699437 1 F pz 104 0.699433 4 F pz
16 0.575126 1 F py 103 0.575131 4 F py
Vector 46 Occ=0.000000D+00 E= 3.166498D-01
MO Center= 6.2D-07, -2.1D-07, -2.7D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.776219 2 C px 73 -3.776221 3 C px
15 -1.879141 1 F px 102 1.879142 4 F px
46 1.683980 2 C pz 75 -1.683974 3 C pz
40 -1.675187 2 C px 69 1.675187 3 C px
133 1.406602 5 F pz 162 -1.406604 6 F pz
Vector 47 Occ=0.000000D+00 E= 3.328225D-01
MO Center= 4.1D-07, -4.4D-07, -1.2D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.753695 2 C pz 75 -1.753698 3 C pz
45 1.441980 2 C py 74 -1.441981 3 C py
44 -1.310750 2 C px 73 1.310751 3 C px
133 0.930686 5 F pz 162 -0.930688 6 F pz
39 -0.842755 2 C s 68 -0.842756 3 C s
Vector 48 Occ=0.000000D+00 E= 3.375790D-01
MO Center= 2.9D-07, -6.5D-07, -1.5D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.369193 2 C py 74 -2.369184 3 C py
46 -1.948068 2 C pz 75 1.948079 3 C pz
16 -1.031783 1 F py 103 1.031787 4 F py
132 1.031795 5 F py 161 -1.031783 6 F py
17 0.848396 1 F pz 104 -0.848392 4 F pz
Vector 49 Occ=0.000000D+00 E= 3.385748D-01
MO Center= -1.7D-07, 7.6D-07, 3.8D-07, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.440567 1 F s 101 -3.440566 4 F s
130 3.440548 5 F s 159 -3.440550 6 F s
10 -1.050960 1 F s 97 1.050959 4 F s
126 -1.050952 5 F s 155 1.050952 6 F s
15 1.045394 1 F px 102 1.045393 4 F px
Vector 50 Occ=0.000000D+00 E= 3.541668D-01
MO Center= 7.3D-07, -2.2D-07, -5.9D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.548768 5 F px 160 -1.548767 6 F px
17 -1.073981 1 F pz 104 1.073983 4 F pz
16 -0.883102 1 F py 103 0.883101 4 F py
44 0.697609 2 C px 73 -0.697607 3 C px
15 -0.689244 1 F px 102 0.689245 4 F px
Vector 51 Occ=0.000000D+00 E= 3.982148D-01
MO Center= 2.4D-07, -4.5D-07, 5.9D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.573453 1 F s 101 5.573453 4 F s
130 -5.573453 5 F s 159 -5.573452 6 F s
40 3.081266 2 C px 69 -3.081267 3 C px
15 2.436034 1 F px 102 -2.436034 4 F px
133 -1.759154 5 F pz 162 1.759152 6 F pz
Vector 52 Occ=0.000000D+00 E= 4.210585D-01
MO Center= -6.7D-07, 2.1D-06, 2.1D-07, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.695133 2 C s 68 10.695088 3 C s
35 -3.479741 2 C s 64 -3.479735 3 C s
14 -1.957659 1 F s 101 -1.957649 4 F s
130 -1.957627 5 F s 159 -1.957638 6 F s
53 -1.854848 2 C dxx 82 -1.854845 3 C dxx
Vector 53 Occ=0.000000D+00 E= 4.326927D-01
MO Center= 2.7D-06, 6.9D-09, -6.1D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.030350 2 C s 72 -32.030348 3 C s
39 11.820610 2 C s 68 -11.820644 3 C s
46 -5.560104 2 C pz 75 -5.560110 3 C pz
45 -4.571877 2 C py 74 -4.571882 3 C py
44 4.155998 2 C px 73 4.155983 3 C px
Vector 54 Occ=0.000000D+00 E= 4.393601D-01
MO Center= -1.7D-06, -4.4D-07, -1.3D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.793681 2 C px 73 -1.793720 3 C px
14 1.548557 1 F s 101 1.548530 4 F s
130 -1.548546 5 F s 159 -1.548518 6 F s
40 1.116185 2 C px 69 -1.116199 3 C px
46 0.799921 2 C pz 75 -0.799870 3 C pz
Vector 55 Occ=0.000000D+00 E= 4.657882D-01
MO Center= 4.4D-07, 3.2D-07, -3.1D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.858459 2 C s 72 -30.858459 3 C s
39 -5.259110 2 C s 68 5.259113 3 C s
46 -5.118171 2 C pz 75 -5.118172 3 C pz
45 -4.208493 2 C py 74 -4.208493 3 C py
44 3.825657 2 C px 73 3.825655 3 C px
Vector 56 Occ=0.000000D+00 E= 4.925332D-01
MO Center= 2.3D-07, -2.7D-07, 4.3D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.933500 2 C py 70 0.933495 3 C py
42 -0.767592 2 C pz 71 -0.767597 3 C pz
37 -0.463512 2 C py 66 -0.463512 3 C py
38 0.381130 2 C pz 67 0.381130 3 C pz
16 -0.225460 1 F py 103 -0.225457 4 F py
Vector 57 Occ=0.000000D+00 E= 6.031603D-01
MO Center= -3.9D-07, 6.4D-06, -4.2D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 29.628120 2 C s 68 -29.628111 3 C s
35 -7.221226 2 C s 64 7.221225 3 C s
14 -6.114203 1 F s 101 6.114200 4 F s
130 6.114080 5 F s 159 -6.114082 6 F s
53 -3.713597 2 C dxx 82 3.713596 3 C dxx
Vector 58 Occ=0.000000D+00 E= 6.198947D-01
MO Center= 2.7D-07, -5.3D-06, 4.3D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.173428 2 C py 70 -2.173427 3 C py
42 -1.787199 2 C pz 71 1.787201 3 C pz
16 -0.548692 1 F py 103 0.548687 4 F py
132 0.548696 5 F py 161 -0.548714 6 F py
37 -0.483011 2 C py 66 0.483011 3 C py
Vector 59 Occ=0.000000D+00 E= 6.270562D-01
MO Center= 6.4D-07, 6.4D-07, -1.4D-06, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.407456 2 C s 68 7.407499 3 C s
42 2.320884 2 C pz 71 -2.320882 3 C pz
14 -1.950347 1 F s 101 -1.950351 4 F s
130 -1.950319 5 F s 159 -1.950310 6 F s
41 1.908454 2 C py 70 -1.908453 3 C py
Vector 60 Occ=0.000000D+00 E= 6.323317D-01
MO Center= 1.7D-07, 1.4D-06, -1.1D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.831919 2 C dxy 83 0.831918 3 C dxy
55 -0.684061 2 C dxz 84 -0.684061 3 C dxz
56 0.304986 2 C dyy 58 -0.305133 2 C dzz
85 0.305126 3 C dyy 87 -0.304992 3 C dzz
16 0.151010 1 F py 103 -0.150989 4 F py
Vector 61 Occ=0.000000D+00 E= 6.900038D-01
MO Center= 4.3D-07, -5.1D-07, 5.9D-07, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.439668 1 F s 101 -4.439670 4 F s
130 4.440006 5 F s 159 -4.440010 6 F s
40 3.920103 2 C px 69 3.920104 3 C px
15 1.817635 1 F px 102 1.817635 4 F px
42 1.748493 2 C pz 71 1.748504 3 C pz
Vector 62 Occ=0.000000D+00 E= 7.044459D-01
MO Center= 2.5D-07, -1.8D-07, 1.4D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.505555 2 C dyy 58 0.505577 2 C dzz
85 0.505556 3 C dyy 87 -0.505575 3 C dzz
54 0.459669 2 C dxy 83 -0.459666 3 C dxy
55 -0.377799 2 C dxz 84 0.377802 3 C dxz
57 -0.199233 2 C dyz 86 0.199235 3 C dyz
Vector 63 Occ=0.000000D+00 E= 7.132707D-01
MO Center= 3.3D-07, 5.3D-07, -7.9D-07, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.770328 2 C s 68 -15.770327 3 C s
42 -9.018658 2 C pz 71 -9.018656 3 C pz
41 -7.415760 2 C py 70 -7.415763 3 C py
40 6.741275 2 C px 69 6.741277 3 C px
14 3.003340 1 F s 101 -3.003342 4 F s
Vector 64 Occ=0.000000D+00 E= 8.852793D-01
MO Center= 5.3D-08, 1.6D-07, -3.5D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.130716 2 C s 68 10.130716 3 C s
14 -3.190985 1 F s 101 -3.190984 4 F s
130 -3.190646 5 F s 159 -3.190644 6 F s
35 -2.276726 2 C s 64 -2.276726 3 C s
42 1.514376 2 C pz 71 -1.514377 3 C pz
Vector 65 Occ=0.000000D+00 E= 8.957646D-01
MO Center= 2.8D-07, 3.1D-06, -2.5D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.105772 2 C px 69 -11.105773 3 C px
14 7.833938 1 F s 101 7.833938 4 F s
130 -7.834087 5 F s 159 -7.834088 6 F s
42 4.952659 2 C pz 71 -4.952668 3 C pz
41 4.072442 2 C py 70 -4.072425 3 C py
Vector 66 Occ=0.000000D+00 E= 9.743155D-01
MO Center= 4.0D-07, -2.0D-06, 1.8D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.195014 2 C dxy 83 -1.195022 3 C dxy
55 -0.982641 2 C dxz 84 0.982630 3 C dxz
56 0.438187 2 C dyy 58 -0.438217 2 C dzz
85 -0.438214 3 C dyy 87 0.438196 3 C dzz
57 0.172602 2 C dyz 86 -0.172583 3 C dyz
Vector 67 Occ=0.000000D+00 E= 1.044462D+00
MO Center= 1.6D-07, 6.5D-08, -2.2D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.293703 2 C py 70 -1.293693 3 C py
56 -1.249816 2 C dyy 58 1.249734 2 C dzz
85 -1.249818 3 C dyy 87 1.249730 3 C dzz
54 1.136046 2 C dxy 83 1.136043 3 C dxy
42 -1.063847 2 C pz 71 1.063859 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.049521D+00
MO Center= 1.6D-07, 5.4D-07, -3.0D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.058337 2 C s 68 5.058335 3 C s
35 -2.899183 2 C s 64 -2.899183 3 C s
53 -2.150075 2 C dxx 82 -2.150075 3 C dxx
56 -1.618638 2 C dyy 85 -1.618634 3 C dyy
55 -1.560412 2 C dxz 84 -1.560421 3 C dxz
Vector 69 Occ=0.000000D+00 E= 1.099704D+00
MO Center= 2.3D-07, 5.0D-07, -3.1D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.630453 2 C px 69 3.630454 3 C px
14 2.878949 1 F s 101 -2.878950 4 F s
130 2.878950 5 F s 159 -2.878950 6 F s
10 2.583615 1 F s 97 -2.583614 4 F s
126 2.583617 5 F s 155 -2.583617 6 F s
Vector 70 Occ=0.000000D+00 E= 1.233586D+00
MO Center= -1.0D-06, 1.6D-06, 1.5D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.353360 2 C s 68 4.353347 3 C s
14 -1.590411 1 F s 101 -1.590406 4 F s
130 -1.590407 5 F s 159 -1.590412 6 F s
11 -0.950042 1 F px 98 0.950038 4 F px
42 0.816515 2 C pz 71 -0.816511 3 C pz
Vector 71 Occ=0.000000D+00 E= 1.242242D+00
MO Center= 2.1D-06, -9.8D-07, -1.1D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.574765 2 C s 72 -10.574764 3 C s
39 -4.720437 2 C s 68 4.720443 3 C s
46 -2.285370 2 C pz 75 -2.285369 3 C pz
42 -2.210443 2 C pz 71 -2.210441 3 C pz
14 2.148257 1 F s 101 -2.148262 4 F s
Vector 72 Occ=0.000000D+00 E= 1.266801D+00
MO Center= -2.3D-07, 2.8D-07, 8.0D-07, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.696833 1 F py 99 -0.696825 4 F py
128 0.696859 5 F py 157 -0.696845 6 F py
13 -0.572991 1 F pz 100 0.573000 4 F pz
129 -0.572960 5 F pz 158 0.572978 6 F pz
16 -0.337606 1 F py 103 0.337596 4 F py
Vector 73 Occ=0.000000D+00 E= 1.279508D+00
MO Center= 2.5D-07, 1.0D-06, 8.8D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.942606 1 F s 97 -2.942605 4 F s
126 2.942513 5 F s 155 -2.942518 6 F s
14 -2.368788 1 F s 101 2.368789 4 F s
130 -2.368729 5 F s 159 2.368728 6 F s
6 -0.977776 1 F s 93 0.977776 4 F s
Vector 74 Occ=0.000000D+00 E= 1.290873D+00
MO Center= -5.2D-05, -1.9D-05, -2.3D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.277500 2 C dxx 82 -2.277543 3 C dxx
57 2.234507 2 C dyz 86 2.234647 3 C dyz
10 2.203074 1 F s 97 2.203390 4 F s
126 -2.203223 5 F s 155 -2.203532 6 F s
40 2.175300 2 C px 69 -2.175618 3 C px
Vector 75 Occ=0.000000D+00 E= 1.291460D+00
MO Center= 5.2D-05, 2.1D-05, 2.5D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.422781 2 C s 72 -19.422779 3 C s
39 12.523420 2 C s 68 -12.523446 3 C s
42 -4.124588 2 C pz 71 -4.124683 3 C pz
41 -3.391505 2 C py 70 -3.391582 3 C py
46 -3.177702 2 C pz 75 -3.177757 3 C pz
Vector 76 Occ=0.000000D+00 E= 1.303231D+00
MO Center= 7.0D-07, -9.1D-07, -1.6D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.585476 2 C s 68 8.585424 3 C s
10 -2.853542 1 F s 97 -2.853549 4 F s
126 -2.853516 5 F s 155 -2.853505 6 F s
56 -1.818871 2 C dyy 85 -1.818867 3 C dyy
58 -1.798627 2 C dzz 87 -1.798623 3 C dzz
Vector 77 Occ=0.000000D+00 E= 1.317709D+00
MO Center= 7.4D-07, -6.7D-07, -5.0D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.808716 1 F py 99 0.808718 4 F py
128 -0.808690 5 F py 157 -0.808690 6 F py
13 -0.664983 1 F pz 100 -0.664982 4 F pz
129 0.664959 5 F pz 158 0.664957 6 F pz
54 0.583708 2 C dxy 83 -0.583709 3 C dxy
Vector 78 Occ=0.000000D+00 E= 1.329171D+00
MO Center= -3.5D-07, 5.6D-07, 5.4D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.764731 1 F py 99 0.764731 4 F py
128 0.764762 5 F py 157 0.764761 6 F py
13 -0.628815 1 F pz 100 -0.628815 4 F pz
129 -0.628837 5 F pz 158 -0.628839 6 F pz
16 -0.503907 1 F py 103 -0.503906 4 F py
Vector 79 Occ=0.000000D+00 E= 1.344714D+00
MO Center= -5.4D-07, -2.6D-08, -7.5D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.250532 2 C s 68 -22.250537 3 C s
43 -8.221886 2 C s 72 8.221887 3 C s
35 -6.477207 2 C s 64 6.477208 3 C s
56 -4.469746 2 C dyy 85 4.469746 3 C dyy
58 -4.417893 2 C dzz 87 4.417891 3 C dzz
Vector 80 Occ=0.000000D+00 E= 1.354478D+00
MO Center= 7.4D-07, 2.8D-07, -6.3D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.056989 1 F s 97 4.056988 4 F s
126 -4.056991 5 F s 155 -4.056988 6 F s
40 1.842802 2 C px 69 -1.842799 3 C px
44 -1.798394 2 C px 73 1.798393 3 C px
14 -1.358838 1 F s 101 -1.358833 4 F s
Vector 81 Occ=0.000000D+00 E= 1.370045D+00
MO Center= 6.2D-07, -1.9D-07, -1.0D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.051801 2 C py 74 -1.051800 3 C py
46 -0.864859 2 C pz 75 0.864860 3 C pz
12 0.775626 1 F py 99 -0.775629 4 F py
128 -0.775641 5 F py 157 0.775641 6 F py
13 -0.637788 1 F pz 100 0.637785 4 F pz
Vector 82 Occ=0.000000D+00 E= 1.383485D+00
MO Center= -9.0D-07, 3.2D-07, -1.9D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.788806 2 C px 69 -3.788801 3 C px
10 2.314088 1 F s 97 2.314076 4 F s
126 -2.314067 5 F s 155 -2.314056 6 F s
14 2.011235 1 F s 101 2.011241 4 F s
130 -2.011246 5 F s 159 -2.011253 6 F s
Vector 83 Occ=0.000000D+00 E= 1.391272D+00
MO Center= 1.8D-07, -3.8D-07, -8.8D-07, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.847460 2 C s 68 2.847471 3 C s
58 -1.183228 2 C dzz 87 -1.183231 3 C dzz
56 -1.084428 2 C dyy 85 -1.084432 3 C dyy
127 1.043926 5 F px 156 -1.043925 6 F px
53 -0.897670 2 C dxx 82 -0.897673 3 C dxx
Vector 84 Occ=0.000000D+00 E= 1.400031D+00
MO Center= -4.0D-07, -1.6D-07, 3.0D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.336792 2 C s 68 -12.336796 3 C s
10 -3.721880 1 F s 97 3.721882 4 F s
126 3.721910 5 F s 155 -3.721914 6 F s
57 2.583461 2 C dyz 86 -2.583460 3 C dyz
43 -1.712260 2 C s 72 1.712260 3 C s
Vector 85 Occ=0.000000D+00 E= 1.408580D+00
MO Center= 1.0D-06, -3.6D-07, -8.7D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.044764 2 C px 69 1.044767 3 C px
10 1.031448 1 F s 97 -1.031447 4 F s
126 1.031418 5 F s 155 -1.031414 6 F s
131 0.906763 5 F px 160 0.906763 6 F px
127 -0.885910 5 F px 156 -0.885910 6 F px
Vector 86 Occ=0.000000D+00 E= 1.466087D+00
MO Center= 6.6D-07, 4.6D-07, 2.4D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.617671 1 F s 97 -1.617672 4 F s
126 1.617710 5 F s 155 -1.617714 6 F s
11 0.961142 1 F px 98 0.961143 4 F px
129 0.795151 5 F pz 158 0.795152 6 F pz
128 0.653829 5 F py 157 0.653830 6 F py
Vector 87 Occ=0.000000D+00 E= 1.491324D+00
MO Center= 4.1D-07, 2.3D-07, -6.3D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.328020 2 C s 72 -10.328020 3 C s
42 7.155940 2 C pz 71 7.155938 3 C pz
41 5.884088 2 C py 70 5.884088 3 C py
39 -5.493643 2 C s 68 5.493640 3 C s
40 -5.348829 2 C px 69 -5.348826 3 C px
Vector 88 Occ=0.000000D+00 E= 1.511442D+00
MO Center= -1.2D-07, 5.2D-08, -5.2D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.724507 1 F s 97 3.724506 4 F s
126 3.724436 5 F s 155 3.724436 6 F s
53 -1.681406 2 C dxx 82 -1.681403 3 C dxx
11 1.596764 1 F px 98 -1.596764 4 F px
39 1.284828 2 C s 58 -1.289835 2 C dzz
Vector 89 Occ=0.000000D+00 E= 1.728139D+00
MO Center= 2.6D-06, 1.5D-06, 4.2D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.706065 2 C s 68 -10.706065 3 C s
43 5.549747 2 C s 72 -5.549747 3 C s
53 -5.339661 2 C dxx 82 5.339653 3 C dxx
35 -5.240566 2 C s 64 5.240566 3 C s
10 4.070601 1 F s 97 -4.070621 4 F s
Vector 90 Occ=0.000000D+00 E= 1.743475D+00
MO Center= -2.1D-06, -3.6D-07, -1.6D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.598333 2 C px 69 -4.598339 3 C px
10 2.086860 1 F s 97 2.086827 4 F s
126 -2.086881 5 F s 155 -2.086847 6 F s
42 2.050635 2 C pz 71 -2.050629 3 C pz
14 1.844978 1 F s 101 1.845001 4 F s
Vector 91 Occ=0.000000D+00 E= 1.931374D+00
MO Center= -7.9D-06, 9.0D-06, 1.1D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.661878 5 F dxy 170 0.661886 6 F dxy
142 -0.544246 5 F dxz 171 -0.544252 6 F dxz
25 0.371066 1 F dxy 112 0.371064 4 F dxy
27 0.349350 1 F dyy 29 -0.349353 1 F dzz
114 0.349345 4 F dyy 116 -0.349347 4 F dzz
Vector 92 Occ=0.000000D+00 E= 1.935336D+00
MO Center= 8.2D-06, -8.9D-06, -1.1D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.660513 5 F dxy 170 -0.660505 6 F dxy
142 -0.543119 5 F dxz 171 0.543113 6 F dxz
27 -0.390867 1 F dyy 29 0.390865 1 F dzz
114 0.390870 4 F dyy 116 -0.390870 4 F dzz
25 -0.255102 1 F dxy 112 0.255109 4 F dxy
Vector 93 Occ=0.000000D+00 E= 1.944111D+00
MO Center= -1.0D-07, 6.1D-07, 4.3D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.379493 1 F dyy 29 -0.379495 1 F dzz
114 -0.379493 4 F dyy 116 0.379495 4 F dzz
141 0.378980 5 F dxy 170 -0.378980 6 F dxy
143 -0.342105 5 F dyy 145 0.342107 5 F dzz
172 0.342104 6 F dyy 174 -0.342108 6 F dzz
Vector 94 Occ=0.000000D+00 E= 1.994552D+00
MO Center= 1.2D-07, 3.2D-07, 5.2D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.748711 1 F dyz 115 -0.748714 4 F dyz
144 0.485809 5 F dyz 173 -0.485814 6 F dyz
140 0.374312 5 F dxx 169 -0.374312 6 F dxx
36 0.322249 2 C px 65 0.322249 3 C px
143 -0.222019 5 F dyy 172 0.222008 6 F dyy
Vector 95 Occ=0.000000D+00 E= 1.998469D+00
MO Center= 5.0D-07, -2.7D-07, -7.5D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.619865 2 C py 70 -0.619871 3 C py
42 -0.509702 2 C pz 71 0.509696 3 C pz
25 -0.408688 1 F dxy 112 -0.408692 4 F dxy
143 0.378833 5 F dyy 145 -0.378837 5 F dzz
172 0.378839 6 F dyy 174 -0.378833 6 F dzz
Vector 96 Occ=0.000000D+00 E= 2.136106D+00
MO Center= 5.7D-07, 3.2D-07, -3.2D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.643469 2 C px 69 -4.643470 3 C px
14 2.185652 1 F s 101 2.185654 4 F s
130 -2.185656 5 F s 159 -2.185658 6 F s
10 2.074496 1 F s 42 2.070751 2 C pz
71 -2.070753 3 C pz 97 2.074494 4 F s
Vector 97 Occ=0.000000D+00 E= 2.196163D+00
MO Center= -1.8D-05, 2.6D-05, 2.6D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.752077 2 C s 68 1.751908 3 C s
10 0.866353 1 F s 97 0.866281 4 F s
126 0.866274 5 F s 155 0.866354 6 F s
28 0.782524 1 F dyz 115 0.782499 4 F dyz
53 -0.757621 2 C dxx 82 -0.757513 3 C dxx
Vector 98 Occ=0.000000D+00 E= 2.197079D+00
MO Center= 2.0D-05, -2.2D-05, -2.7D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.628790 2 C s 68 -4.628854 3 C s
53 -2.922884 2 C dxx 82 2.922914 3 C dxx
35 -2.876650 2 C s 64 2.876659 3 C s
58 -2.062091 2 C dzz 87 2.062128 3 C dzz
10 2.051038 1 F s 97 -2.051073 4 F s
Vector 99 Occ=0.000000D+00 E= 2.201780D+00
MO Center= -4.3D-07, -2.1D-06, 1.4D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.543208 1 F dxy 112 -0.543215 4 F dxy
141 0.476379 5 F dxy 170 -0.476391 6 F dxy
26 -0.446681 1 F dxz 113 0.446671 4 F dxz
142 -0.391891 5 F dxz 171 0.391876 6 F dxz
33 -0.378674 2 C py 62 -0.378674 3 C py
Vector 100 Occ=0.000000D+00 E= 2.208261D+00
MO Center= -1.6D-06, 4.2D-06, -5.2D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.710803 1 F s 97 -0.710798 4 F s
126 0.710885 5 F s 155 -0.710877 6 F s
40 0.697517 2 C px 69 0.697521 3 C px
26 -0.663344 1 F dxz 113 0.663312 4 F dxz
25 -0.545416 1 F dxy 112 0.545454 4 F dxy
Vector 101 Occ=0.000000D+00 E= 2.212056D+00
MO Center= 6.6D-07, -4.6D-06, 4.1D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.605704 1 F dxy 112 0.605665 4 F dxy
54 0.557742 2 C dxy 83 0.557754 3 C dxy
26 -0.498013 1 F dxz 113 -0.498061 4 F dxz
55 -0.458618 2 C dxz 84 -0.458603 3 C dxz
143 0.457851 5 F dyy 145 -0.457843 5 F dzz
Vector 102 Occ=0.000000D+00 E= 2.482700D+00
MO Center= 1.6D-07, 1.8D-07, -3.3D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.886457 2 C dyy 58 -0.886463 2 C dzz
85 0.886460 3 C dyy 87 -0.886461 3 C dzz
54 -0.805823 2 C dxy 83 -0.805816 3 C dxy
141 0.708576 5 F dxy 170 0.708578 6 F dxy
55 0.662593 2 C dxz 84 0.662600 3 C dxz
Vector 103 Occ=0.000000D+00 E= 2.528504D+00
MO Center= -2.9D-07, 2.1D-07, -3.2D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.795469 2 C px 69 1.795468 3 C px
10 1.570114 1 F s 97 -1.570113 4 F s
126 1.570102 5 F s 155 -1.570101 6 F s
14 1.489602 1 F s 101 -1.489600 4 F s
130 1.489591 5 F s 159 -1.489591 6 F s
Vector 104 Occ=0.000000D+00 E= 2.657661D+00
MO Center= 2.0D-07, 1.5D-06, -1.6D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.772719 2 C px 69 -3.772720 3 C px
14 2.235588 1 F s 101 2.235588 4 F s
130 -2.235606 5 F s 159 -2.235606 6 F s
42 1.682460 2 C pz 71 -1.682461 3 C pz
10 1.502380 1 F s 97 1.502380 4 F s
Vector 105 Occ=0.000000D+00 E= 2.666245D+00
MO Center= 4.6D-07, -1.2D-06, 1.1D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.399223 2 C dxy 83 -1.399228 3 C dxy
55 -1.150546 2 C dxz 84 1.150542 3 C dxz
25 0.772323 1 F dxy 112 -0.772319 4 F dxy
26 -0.635057 1 F dxz 113 0.635063 4 F dxz
143 -0.517469 5 F dyy 145 0.517467 5 F dzz
Vector 106 Occ=0.000000D+00 E= 2.754370D+00
MO Center= 2.0D-07, 2.1D-07, -1.2D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.839892 2 C py 66 0.839892 3 C py
38 -0.690613 2 C pz 67 -0.690612 3 C pz
33 -0.580670 2 C py 62 -0.580670 3 C py
34 0.477466 2 C pz 63 0.477466 3 C pz
25 -0.405941 1 F dxy 112 0.405941 4 F dxy
Vector 107 Occ=0.000000D+00 E= 2.763394D+00
MO Center= 4.0D-07, 5.5D-07, -1.7D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.824894 2 C s 68 2.824895 3 C s
10 -2.101763 1 F s 97 -2.101763 4 F s
126 -2.101737 5 F s 155 -2.101739 6 F s
11 -1.124203 1 F px 98 1.124203 4 F px
42 1.116301 2 C pz 71 -1.116301 3 C pz
Vector 108 Occ=0.000000D+00 E= 2.903220D+00
MO Center= 2.1D-07, 1.6D-07, -3.0D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.084437 2 C py 66 -1.084437 3 C py
38 -0.891697 2 C pz 67 0.891697 3 C pz
33 -0.708275 2 C py 62 0.708275 3 C py
41 -0.632221 2 C py 70 0.632223 3 C py
34 0.582395 2 C pz 63 -0.582395 3 C pz
Vector 109 Occ=0.000000D+00 E= 3.023168D+00
MO Center= -7.7D-08, 6.4D-07, 3.5D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.965283 2 C s 68 1.965284 3 C s
58 -0.695626 2 C dzz 87 -0.695621 3 C dzz
56 -0.671797 2 C dyy 85 -0.671798 3 C dyy
26 0.646313 1 F dxz 113 0.646314 4 F dxz
55 0.626487 2 C dxz 84 0.626490 3 C dxz
Vector 110 Occ=0.000000D+00 E= 3.041363D+00
MO Center= 5.4D-07, 4.6D-08, -2.9D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.023582 1 F s 97 -4.023584 4 F s
126 -4.023602 5 F s 155 4.023604 6 F s
35 -3.976593 2 C s 64 3.976594 3 C s
53 -3.083749 2 C dxx 82 3.083751 3 C dxx
57 -3.012357 2 C dyz 86 3.012355 3 C dyz
Vector 111 Occ=0.000000D+00 E= 3.055808D+00
MO Center= 2.3D-07, 4.1D-07, -3.2D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.549453 2 C dyy 52 -0.549448 2 C dzz
79 -0.549452 3 C dyy 81 0.549449 3 C dzz
48 -0.499471 2 C dxy 77 0.499469 3 C dxy
49 0.410690 2 C dxz 78 -0.410692 3 C dxz
37 0.296539 2 C py 66 0.296541 3 C py
Vector 112 Occ=0.000000D+00 E= 3.087922D+00
MO Center= 6.8D-08, 5.5D-07, -1.1D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.168273 2 C s 68 3.168267 3 C s
55 -2.295783 2 C dxz 84 -2.295786 3 C dxz
54 -1.887758 2 C dxy 83 -1.887748 3 C dxy
35 -1.871058 2 C s 57 1.877441 2 C dyz
64 -1.871053 3 C s 86 1.877446 3 C dyz
Vector 113 Occ=0.000000D+00 E= 3.130398D+00
MO Center= 1.2D-06, 4.1D-08, -3.7D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.685306 2 C s 72 -7.685306 3 C s
10 4.324866 1 F s 97 -4.324864 4 F s
126 -4.324817 5 F s 155 4.324816 6 F s
53 -4.010160 2 C dxx 82 4.010159 3 C dxx
39 3.715793 2 C s 68 -3.715795 3 C s
Vector 114 Occ=0.000000D+00 E= 3.191986D+00
MO Center= 1.8D-08, 2.3D-07, -4.3D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.375837 2 C dxx 82 4.375843 3 C dxx
57 -4.293385 2 C dyz 86 -4.293380 3 C dyz
55 -3.902681 2 C dxz 84 -3.902675 3 C dxz
54 -3.209047 2 C dxy 83 -3.209051 3 C dxy
10 -3.064166 1 F s 97 -3.064172 4 F s
Vector 115 Occ=0.000000D+00 E= 3.215378D+00
MO Center= 1.5D-07, 4.8D-07, -1.2D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.919511 2 C dxy 77 0.919512 3 C dxy
49 -0.756088 2 C dxz 78 -0.756087 3 C dxz
54 -0.385303 2 C dxy 83 -0.385294 3 C dxy
50 0.337177 2 C dyy 52 -0.337176 2 C dzz
79 0.337175 3 C dyy 81 -0.337177 3 C dzz
Vector 116 Occ=0.000000D+00 E= 3.235880D+00
MO Center= 4.0D-07, 3.3D-07, -2.8D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.676154 2 C s 68 1.676155 3 C s
57 0.833999 2 C dyz 86 0.834000 3 C dyz
51 -0.664404 2 C dyz 80 -0.664405 3 C dyz
38 0.654568 2 C pz 67 -0.654568 3 C pz
37 0.538229 2 C py 66 -0.538231 3 C py
Vector 117 Occ=0.000000D+00 E= 3.305578D+00
MO Center= -1.2D-07, 4.8D-07, -2.8D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.744820 2 C px 65 1.744820 3 C px
10 1.319313 1 F s 97 -1.319313 4 F s
126 1.319432 5 F s 155 -1.319434 6 F s
53 -1.098581 2 C dxx 82 1.098581 3 C dxx
57 1.077945 2 C dyz 86 -1.077942 3 C dyz
Vector 118 Occ=0.000000D+00 E= 3.345224D+00
MO Center= 3.7D-07, 2.4D-07, -4.3D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.969244 2 C dxy 77 -0.969244 3 C dxy
54 -0.900296 2 C dxy 83 0.900295 3 C dxy
49 -0.796974 2 C dxz 78 0.796975 3 C dxz
55 0.740256 2 C dxz 84 -0.740258 3 C dxz
50 0.355413 2 C dyy 52 -0.355409 2 C dzz
Vector 119 Occ=0.000000D+00 E= 3.451786D+00
MO Center= 2.0D-07, 1.1D-07, -4.2D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.838445 2 C px 69 -1.838446 3 C px
36 -1.647872 2 C px 65 1.647873 3 C px
53 1.438957 2 C dxx 82 1.438954 3 C dxx
57 -1.411839 2 C dyz 86 -1.411841 3 C dyz
14 1.318592 1 F s 101 1.318592 4 F s
Vector 120 Occ=0.000000D+00 E= 3.559369D+00
MO Center= 2.9D-07, 3.3D-07, -3.3D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.650827 2 C dyy 58 0.650824 2 C dzz
85 -0.650828 3 C dyy 87 0.650823 3 C dzz
41 0.641289 2 C py 70 -0.641286 3 C py
50 0.627161 2 C dyy 52 -0.627162 2 C dzz
79 0.627162 3 C dyy 81 -0.627161 3 C dzz
Vector 121 Occ=0.000000D+00 E= 3.634146D+00
MO Center= 2.2D-07, 4.2D-07, -2.9D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.485810 2 C pz 71 -4.485810 3 C pz
43 4.422199 2 C s 72 -4.422199 3 C s
39 4.169555 2 C s 68 -4.169554 3 C s
41 -3.688529 2 C py 70 -3.688530 3 C py
40 3.352993 2 C px 69 3.352992 3 C px
Vector 122 Occ=0.000000D+00 E= 3.723816D+00
MO Center= -2.0D-07, 6.8D-07, 1.6D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.443701 2 C s 68 -8.443699 3 C s
35 -2.189684 2 C s 64 2.189682 3 C s
43 1.945058 2 C s 72 -1.945058 3 C s
10 1.703460 1 F s 97 -1.703456 4 F s
126 -1.703523 5 F s 155 1.703526 6 F s
Vector 123 Occ=0.000000D+00 E= 3.756298D+00
MO Center= 4.0D-07, -2.8D-07, -9.0D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.699354 1 F s 97 3.699355 4 F s
126 3.699329 5 F s 155 3.699326 6 F s
39 2.453836 2 C s 68 2.453847 3 C s
35 -2.211479 2 C s 64 -2.211480 3 C s
11 1.550209 1 F px 98 -1.550209 4 F px
Vector 124 Occ=0.000000D+00 E= 3.865594D+00
MO Center= 3.0D-07, 4.3D-07, 2.2D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.354960 1 F s 97 -3.354960 4 F s
126 3.354898 5 F s 155 -3.354901 6 F s
27 -1.077286 1 F dyy 114 1.077286 4 F dyy
14 -1.063397 1 F s 29 -1.062398 1 F dzz
101 1.063398 4 F s 116 1.062398 4 F dzz
Vector 125 Occ=0.000000D+00 E= 4.083638D+00
MO Center= 5.8D-07, 1.6D-07, -3.2D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.813099 1 F s 97 4.813102 4 F s
126 -4.813654 5 F s 155 -4.813655 6 F s
40 3.555537 2 C px 69 -3.555538 3 C px
42 1.585644 2 C pz 71 -1.585645 3 C pz
27 -1.302236 1 F dyy 29 -1.297524 1 F dzz
Vector 126 Occ=0.000000D+00 E= 4.122946D+00
MO Center= 5.2D-08, 9.6D-07, 8.4D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.347538 1 F s 97 3.347535 4 F s
126 3.346829 5 F s 155 3.346834 6 F s
39 -1.922074 2 C s 68 -1.922071 3 C s
24 -1.125640 1 F dxx 111 -1.125639 4 F dxx
145 -1.020976 5 F dzz 174 -1.020977 6 F dzz
Vector 127 Occ=0.000000D+00 E= 4.171459D+00
MO Center= -3.6D-07, 2.0D-07, -1.3D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.471058 1 F s 97 -1.471055 4 F s
126 1.441657 5 F s 155 -1.441656 6 F s
24 -1.112311 1 F dxx 111 1.112310 4 F dxx
36 -0.991912 2 C px 65 -0.991912 3 C px
145 -0.816215 5 F dzz 174 0.816214 6 F dzz
Vector 128 Occ=0.000000D+00 E= 4.172537D+00
MO Center= 5.1D-07, -6.2D-07, -1.1D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.663863 2 C s 72 -8.663863 3 C s
10 4.054103 1 F s 97 -4.054104 4 F s
126 -4.064675 5 F s 155 4.064670 6 F s
39 -1.553492 2 C s 68 1.553494 3 C s
14 -1.491650 1 F s 101 1.491651 4 F s
Vector 129 Occ=0.000000D+00 E= 4.403800D+00
MO Center= 3.8D-07, 1.2D-07, -3.9D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.554360 1 F s 97 1.554360 4 F s
126 -1.554315 5 F s 155 -1.554315 6 F s
36 -1.232530 2 C px 65 1.232530 3 C px
53 -1.157460 2 C dxx 82 -1.157460 3 C dxx
14 -1.148502 1 F s 101 -1.148502 4 F s
Vector 130 Occ=0.000000D+00 E= 4.669414D+00
MO Center= 1.9D-07, 3.0D-07, -2.9D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.364056 2 C s 68 -3.364056 3 C s
35 -2.093252 2 C s 64 2.093252 3 C s
38 2.058473 2 C pz 67 2.058473 3 C pz
37 1.692613 2 C py 66 1.692614 3 C py
43 -1.647877 2 C s 72 1.647877 3 C s
Vector 131 Occ=0.000000D+00 E= 6.221665D+00
MO Center= -1.3D-06, 2.0D-06, 2.2D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.588509 1 F py 95 -0.588508 4 F py
124 0.588501 5 F py 153 -0.588502 6 F py
4 -0.486181 1 F py 9 -0.483909 1 F pz
91 0.486180 4 F py 96 0.483908 4 F pz
120 -0.486175 5 F py 125 -0.483906 5 F pz
Vector 132 Occ=0.000000D+00 E= 6.245338D+00
MO Center= 2.1D-06, -1.7D-06, -2.3D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.594371 1 F py 95 0.594374 4 F py
124 -0.594413 5 F py 153 -0.594412 6 F py
4 -0.486541 1 F py 9 -0.488738 1 F pz
91 -0.486543 4 F py 96 -0.488738 4 F pz
120 0.486576 5 F py 125 0.488769 5 F pz
Vector 133 Occ=0.000000D+00 E= 6.249232D+00
MO Center= -1.0D-06, 1.2D-06, 1.1D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.596821 1 F py 95 0.596820 4 F py
124 0.596784 5 F py 153 0.596784 6 F py
9 -0.490750 1 F pz 96 -0.490749 4 F pz
125 -0.490714 5 F pz 154 -0.490716 6 F pz
4 -0.487266 1 F py 91 -0.487265 4 F py
Vector 134 Occ=0.000000D+00 E= 6.286104D+00
MO Center= 9.5D-07, -1.1D-06, -1.6D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.603440 1 F py 95 -0.603443 4 F py
124 -0.603416 5 F py 153 0.603415 6 F py
9 -0.496108 1 F pz 96 0.496106 4 F pz
125 0.496150 5 F pz 154 -0.496149 6 F pz
4 -0.487740 1 F py 91 0.487742 4 F py
Vector 135 Occ=0.000000D+00 E= 6.289851D+00
MO Center= -9.8D-07, 3.0D-07, 4.6D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.752255 5 F px 152 -0.752255 6 F px
39 0.683200 2 C s 68 0.683200 3 C s
119 -0.610630 5 F px 148 0.610629 6 F px
9 0.581680 1 F pz 96 -0.581681 4 F pz
127 -0.497869 5 F px 156 0.497869 6 F px
Vector 136 Occ=0.000000D+00 E= 6.322746D+00
MO Center= -2.2D-07, 1.6D-06, 1.6D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.731462 5 F px 152 0.731464 6 F px
9 0.608380 1 F pz 96 0.608382 4 F pz
119 -0.582959 5 F px 148 -0.582960 6 F px
127 -0.530420 5 F px 156 -0.530421 6 F px
8 0.500260 1 F py 95 0.500256 4 F py
Vector 137 Occ=0.000000D+00 E= 6.355083D+00
MO Center= 4.9D-06, 2.4D-07, -4.6D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.708695 5 F px 152 -0.708697 6 F px
9 -0.608670 1 F pz 96 0.608673 4 F pz
40 -0.566563 2 C px 69 0.566559 3 C px
119 -0.559227 5 F px 148 0.559228 6 F px
8 -0.500486 1 F py 95 0.500489 4 F py
Vector 138 Occ=0.000000D+00 E= 6.381498D+00
MO Center= -3.0D-06, -1.6D-06, -2.3D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.163678 2 C s 72 -5.163678 3 C s
42 1.623153 2 C pz 71 1.623151 3 C pz
41 1.334664 2 C py 70 1.334665 3 C py
40 -1.213244 2 C px 69 -1.213246 3 C px
14 -1.119038 1 F s 101 1.119039 4 F s
Vector 139 Occ=0.000000D+00 E= 6.442683D+00
MO Center= 4.5D-08, 2.1D-07, -9.9D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.902966 2 C s 68 0.902965 3 C s
10 -0.846186 1 F s 97 -0.846186 4 F s
126 -0.846185 5 F s 155 -0.846185 6 F s
7 0.772272 1 F px 94 -0.772272 4 F px
11 -0.686936 1 F px 98 0.686936 4 F px
Vector 140 Occ=0.000000D+00 E= 6.726047D+00
MO Center= 3.0D-09, -9.2D-11, -4.5D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.107889 2 C pz 67 1.107889 3 C pz
55 1.082558 2 C dxz 84 -1.082558 3 C dxz
43 -0.994973 2 C s 72 0.994973 3 C s
37 0.910980 2 C py 66 0.910980 3 C py
54 0.890154 2 C dxy 83 -0.890153 3 C dxy
Vector 141 Occ=0.000000D+00 E= 6.816192D+00
MO Center= 2.0D-07, 3.5D-07, 1.7D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.858310 1 F px 94 0.858310 4 F px
36 0.671342 2 C px 65 0.671342 3 C px
3 -0.620320 1 F px 90 -0.620320 4 F px
125 0.617831 5 F pz 154 0.617830 6 F pz
124 0.508023 5 F py 153 0.508025 6 F py
Vector 142 Occ=0.000000D+00 E= 6.981333D+00
MO Center= 5.4D-07, 1.7D-07, -2.7D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.682855 2 C px 69 -2.682855 3 C px
14 1.534503 1 F s 101 1.534504 4 F s
130 -1.534505 5 F s 159 -1.534505 6 F s
42 1.196417 2 C pz 71 -1.196418 3 C pz
41 0.983781 2 C py 70 -0.983778 3 C py
Vector 143 Occ=0.000000D+00 E= 8.463377D+00
MO Center= 1.8D-07, 4.4D-07, -2.3D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.670622 2 C s 64 4.670622 3 C s
39 4.214282 2 C s 68 4.214281 3 C s
47 -2.227834 2 C dxx 76 -2.227833 3 C dxx
50 -2.191080 2 C dyy 52 -2.191108 2 C dzz
79 -2.191080 3 C dyy 81 -2.191108 3 C dzz
Vector 144 Occ=0.000000D+00 E= 8.841688D+00
MO Center= 3.1D-07, 3.3D-07, -3.7D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.663391 2 C s 68 -8.663391 3 C s
35 3.562040 2 C s 64 -3.562041 3 C s
53 -2.654574 2 C dxx 82 2.654575 3 C dxx
58 -2.439724 2 C dzz 87 2.439724 3 C dzz
56 -2.420356 2 C dyy 85 2.420356 3 C dyy
Vector 145 Occ=0.000000D+00 E= 8.972081D+00
MO Center= -5.5D-06, 6.4D-06, 7.5D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.741361 5 F dxy 164 -0.741367 6 F dxy
136 -0.609602 5 F dxz 165 0.609607 6 F dxz
21 -0.449762 1 F dyy 23 0.449762 1 F dzz
108 0.449758 4 F dyy 110 -0.449758 4 F dzz
141 -0.346964 5 F dxy 170 0.346967 6 F dxy
Vector 146 Occ=0.000000D+00 E= 8.979577D+00
MO Center= 6.9D-06, -5.8D-06, -7.4D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.746965 5 F dxy 164 0.746960 6 F dxy
136 -0.614207 5 F dxz 165 -0.614202 6 F dxz
21 0.442051 1 F dyy 23 -0.442051 1 F dzz
108 0.442054 4 F dyy 110 -0.442055 4 F dzz
141 -0.351759 5 F dxy 170 -0.351756 6 F dxy
Vector 147 Occ=0.000000D+00 E= 8.991035D+00
MO Center= -1.4D-06, 5.2D-07, 3.3D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.510645 5 F dxy 164 -0.510645 6 F dxy
21 0.457058 1 F dyy 23 -0.457057 1 F dzz
108 -0.457057 4 F dyy 110 0.457056 4 F dzz
136 -0.419876 5 F dxz 165 0.419875 6 F dxz
137 -0.352391 5 F dyy 139 0.352397 5 F dzz
Vector 148 Occ=0.000000D+00 E= 9.045837D+00
MO Center= 8.1D-07, -5.9D-07, -1.1D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.425253 1 F dyy 23 -0.425256 1 F dzz
108 0.425255 4 F dyy 110 -0.425256 4 F dzz
137 0.406618 5 F dyy 139 -0.406611 5 F dzz
166 0.406617 6 F dyy 168 -0.406611 6 F dzz
135 -0.403506 5 F dxy 164 -0.403508 6 F dxy
Vector 149 Occ=0.000000D+00 E= 9.057236D+00
MO Center= -1.7D-06, 2.9D-06, 3.2D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.860202 1 F dyz 109 -0.860199 4 F dyz
134 0.500850 5 F dxx 163 -0.500851 6 F dxx
28 -0.429820 1 F dyz 115 0.429819 4 F dyz
138 0.403005 5 F dyz 167 -0.403008 6 F dyz
20 0.328876 1 F dxz 107 -0.328878 4 F dxz
Vector 150 Occ=0.000000D+00 E= 9.074221D+00
MO Center= -4.8D-08, 1.7D-06, 1.8D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.954489 1 F dyz 109 -0.954488 4 F dyz
39 -0.891618 2 C s 68 0.891617 3 C s
53 0.649763 2 C dxx 82 -0.649762 3 C dxx
35 0.646020 2 C s 64 -0.646021 3 C s
138 -0.531750 5 F dyz 167 0.531750 6 F dyz
Vector 151 Occ=0.000000D+00 E= 9.078956D+00
MO Center= 1.6D-06, -2.9D-06, -3.8D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.911582 2 C px 69 -0.911583 3 C px
22 0.873124 1 F dyz 109 0.873125 4 F dyz
10 0.569671 1 F s 97 0.569671 4 F s
126 -0.569691 5 F s 155 -0.569691 6 F s
134 -0.491990 5 F dxx 163 -0.491988 6 F dxx
Vector 152 Occ=0.000000D+00 E= 9.104650D+00
MO Center= 1.5D-06, -1.1D-06, -1.7D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.940996 1 F dyz 109 0.940998 4 F dyz
35 -0.733325 2 C s 64 -0.733324 3 C s
138 0.526079 5 F dyz 167 0.526078 6 F dyz
28 -0.490951 1 F dyz 115 -0.490951 4 F dyz
39 -0.473396 2 C s 68 -0.473398 3 C s
Vector 153 Occ=0.000000D+00 E= 9.149492D+00
MO Center= -1.7D-07, 2.8D-07, -1.4D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.705375 1 F dxy 106 0.705380 4 F dxy
20 -0.580000 1 F dxz 107 -0.579992 4 F dxz
137 0.480477 5 F dyy 139 -0.480469 5 F dzz
166 0.480475 6 F dyy 168 -0.480473 6 F dzz
25 -0.389653 1 F dxy 112 -0.389656 4 F dxy
Vector 154 Occ=0.000000D+00 E= 9.164871D+00
MO Center= -4.5D-07, -1.2D-07, -2.8D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.683751 1 F dxz 107 -0.683759 4 F dxz
138 -0.615480 5 F dyz 167 0.615481 6 F dyz
19 0.562225 1 F dxy 106 -0.562215 4 F dxy
136 0.507443 5 F dxz 165 -0.507443 6 F dxz
22 -0.421509 1 F dyz 109 0.421507 4 F dyz
Vector 155 Occ=0.000000D+00 E= 9.213072D+00
MO Center= -5.7D-07, 1.2D-06, 1.1D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.731864 1 F dxy 106 -0.731865 4 F dxy
20 -0.601788 1 F dxz 107 0.601785 4 F dxz
135 0.563208 5 F dxy 164 -0.563207 6 F dxy
136 -0.463108 5 F dxz 165 0.463111 6 F dxz
25 -0.425583 1 F dxy 112 0.425584 4 F dxy
Vector 156 Occ=0.000000D+00 E= 9.263069D+00
MO Center= 9.0D-07, -9.4D-07, -1.5D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.680848 1 F dxy 106 0.680850 4 F dxy
135 -0.649658 5 F dxy 164 -0.649655 6 F dxy
20 -0.559842 1 F dxz 107 -0.559841 4 F dxz
136 0.534192 5 F dxz 165 0.534193 6 F dxz
25 -0.411485 1 F dxy 112 -0.411486 4 F dxy
Vector 157 Occ=0.000000D+00 E= 9.351570D+00
MO Center= 5.6D-07, 7.5D-08, -2.7D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.727922 1 F dxy 106 -0.727925 4 F dxy
20 -0.598546 1 F dxz 107 0.598543 4 F dxz
137 -0.483732 5 F dyy 139 0.483732 5 F dzz
166 0.483733 6 F dyy 168 -0.483732 6 F dzz
25 -0.473968 1 F dxy 112 0.473970 4 F dxy
Vector 158 Occ=0.000000D+00 E= 9.513640D+00
MO Center= 4.3D-07, 1.6D-07, -9.6D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.315131 2 C dxx 82 1.315131 3 C dxx
57 -1.290359 2 C dyz 86 -1.290358 3 C dyz
55 -1.173001 2 C dxz 84 -1.173001 3 C dxz
40 1.091969 2 C px 69 -1.091970 3 C px
54 -0.964512 2 C dxy 83 -0.964513 3 C dxy
Vector 159 Occ=0.000000D+00 E= 9.601209D+00
MO Center= -6.3D-07, 7.3D-07, 5.4D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.765638 1 F dxz 55 -0.761922 2 C dxz
84 -0.761924 3 C dxz 107 0.765639 4 F dxz
19 0.629564 1 F dxy 54 -0.626510 2 C dxy
83 -0.626505 3 C dxy 106 0.629562 4 F dxy
26 -0.587909 1 F dxz 113 -0.587910 4 F dxz
Vector 160 Occ=0.000000D+00 E= 9.654924D+00
MO Center= 1.1D-07, 3.6D-07, 1.3D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.952705 1 F s 97 -0.952705 4 F s
126 0.953032 5 F s 155 -0.953033 6 F s
36 0.674955 2 C px 65 0.674955 3 C px
138 -0.653212 5 F dyz 167 0.653213 6 F dyz
11 0.611427 1 F px 98 0.611427 4 F px
Vector 161 Occ=0.000000D+00 E= 9.656825D+00
MO Center= 5.2D-07, -4.7D-07, -8.7D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.526766 2 C s 72 -1.526766 3 C s
55 -1.078862 2 C dxz 84 1.078862 3 C dxz
39 -0.958868 2 C s 68 0.958868 3 C s
54 -0.887115 2 C dxy 83 0.887115 3 C dxy
35 0.831616 2 C s 64 -0.831615 3 C s
Vector 162 Occ=0.000000D+00 E= 9.788277D+00
MO Center= 2.0D-07, 2.7D-07, -1.3D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.465569 1 F s 97 1.465569 4 F s
126 1.465557 5 F s 155 1.465558 6 F s
11 0.793451 1 F px 98 -0.793451 4 F px
53 -0.758720 2 C dxx 82 -0.758720 3 C dxx
58 -0.680468 2 C dzz 87 -0.680468 3 C dzz
Vector 163 Occ=0.000000D+00 E= 9.832305D+00
MO Center= 2.8D-07, -1.5D-07, -5.0D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.826683 1 F s 97 1.826683 4 F s
126 -1.826682 5 F s 155 -1.826682 6 F s
40 1.089046 2 C px 69 -1.089047 3 C px
11 1.006728 1 F px 98 -1.006728 4 F px
53 -0.972600 2 C dxx 82 -0.972600 3 C dxx
Vector 164 Occ=0.000000D+00 E= 9.928081D+00
MO Center= 5.5D-07, -5.2D-08, -3.8D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.607714 2 C s 68 -3.607714 3 C s
10 2.581909 1 F s 97 -2.581910 4 F s
126 -2.581924 5 F s 155 2.581924 6 F s
53 -2.411243 2 C dxx 82 2.411244 3 C dxx
43 2.106934 2 C s 72 -2.106934 3 C s
Vector 165 Occ=0.000000D+00 E= 2.275045D+01
MO Center= -2.7D-07, 7.9D-08, -2.2D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.249336 1 F s 93 -4.249334 4 F s
122 4.249118 5 F s 151 -4.249117 6 F s
10 2.526752 1 F s 97 -2.526751 4 F s
126 2.526614 5 F s 155 -2.526613 6 F s
18 -1.675272 1 F dxx 21 -1.675849 1 F dyy
Vector 166 Occ=0.000000D+00 E= 2.280835D+01
MO Center= 3.7D-07, 4.7D-07, 2.7D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.236510 1 F s 93 4.236510 4 F s
122 4.236736 5 F s 151 4.236739 6 F s
10 2.836579 1 F s 97 2.836579 4 F s
126 2.836749 5 F s 155 2.836750 6 F s
18 -1.677155 1 F dxx 21 -1.679458 1 F dyy
Vector 167 Occ=0.000000D+00 E= 2.303790D+01
MO Center= 1.0D-06, 1.3D-07, -1.4D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.234350 2 C s 72 -5.234350 3 C s
6 4.249573 1 F s 93 -4.249577 4 F s
122 -4.249790 5 F s 151 4.249791 6 F s
10 2.839487 1 F s 97 -2.839490 4 F s
126 -2.839619 5 F s 155 2.839621 6 F s
Vector 168 Occ=0.000000D+00 E= 2.310456D+01
MO Center= -3.6D-07, -1.9D-07, -5.6D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.153386 1 F s 93 4.153384 4 F s
122 -4.153157 5 F s 151 -4.153154 6 F s
10 3.271414 1 F s 97 3.271412 4 F s
126 -3.271258 5 F s 155 -3.271256 6 F s
18 -1.693552 1 F dxx 21 -1.686198 1 F dyy
Vector 169 Occ=0.000000D+00 E= 3.444609D+01
MO Center= 2.4D-07, 4.1D-07, -3.0D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.055631 2 C s 68 5.055630 3 C s
35 4.126682 2 C s 64 4.126682 3 C s
31 -3.134988 2 C s 60 -3.134987 3 C s
50 -1.894888 2 C dyy 58 -1.901397 2 C dzz
87 -1.901397 3 C dzz 52 -1.889620 2 C dzz
Vector 170 Occ=0.000000D+00 E= 3.598723D+01
MO Center= 2.6D-07, 4.0D-07, -3.3D-07, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.886314 2 C s 68 -10.886314 3 C s
31 -3.288388 2 C s 60 3.288388 3 C s
35 3.108441 2 C s 64 -3.108441 3 C s
53 -3.044363 2 C dxx 82 3.044363 3 C dxx
56 -2.669893 2 C dyy 85 2.669893 3 C dyy
Vector 171 Occ=0.000000D+00 E= 8.441792D+01
MO Center= -4.3D-07, -1.2D-07, -4.6D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.581208 1 F s 93 -2.581207 4 F s
122 2.581187 5 F s 151 -2.581186 6 F s
10 2.104790 1 F s 97 -2.104788 4 F s
126 2.104773 5 F s 155 -2.104771 6 F s
2 -2.078694 1 F s 89 2.078692 4 F s
Vector 172 Occ=0.000000D+00 E= 8.466842D+01
MO Center= 6.9D-07, 4.8D-07, 2.9D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.581434 1 F s 93 2.581436 4 F s
122 2.581456 5 F s 151 2.581458 6 F s
10 2.436976 1 F s 97 2.436977 4 F s
126 2.436998 5 F s 155 2.437000 6 F s
2 -2.087938 1 F s 89 -2.087939 4 F s
Vector 173 Occ=0.000000D+00 E= 8.534842D+01
MO Center= 8.2D-07, 1.6D-07, -1.0D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.971357 2 C s 72 -4.971357 3 C s
6 2.642626 1 F s 93 -2.642628 4 F s
122 -2.642648 5 F s 151 2.642649 6 F s
10 2.526483 1 F s 97 -2.526485 4 F s
126 -2.526501 5 F s 155 2.526502 6 F s
Vector 174 Occ=0.000000D+00 E= 8.562696D+01
MO Center= -3.3D-07, -4.0D-08, -3.8D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.847440 1 F s 97 2.847439 4 F s
126 -2.847416 5 F s 155 -2.847415 6 F s
6 2.579199 1 F s 93 2.579198 4 F s
122 -2.579176 5 F s 151 -2.579174 6 F s
2 -2.121654 1 F s 89 -2.121653 4 F s
center of mass
--------------
x = 0.00000038 y = 0.00000035 z = -0.00000037
moments of inertia (a.u.)
------------------
501.417911199537 63.062677896352 76.693960159947
63.062677896352 685.917576446227 -245.984065726422
76.693960159947 -245.984065726422 589.029603482815
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 0.000000 -0.000009 -0.000009 0.000018
1 0 1 0 -0.000000 -0.000008 -0.000008 0.000017
1 0 0 1 -0.000000 0.000009 0.000009 -0.000018
2 2 0 0 -24.253741 -103.859379 -103.859379 183.465018
2 1 1 0 -0.029627 15.057259 15.057259 -30.144145
2 1 0 1 -0.036029 18.311954 18.311954 -36.659937
2 0 2 0 -22.888832 -59.501730 -59.501730 96.114628
2 0 1 1 -1.078044 -58.983812 -58.983812 116.889580
2 0 0 2 -23.313447 -82.734218 -82.734218 142.154989
Saving state for dft with suffix hess
/home/bylaska/SNWC/tntjob_68805/dft-b3lyp-C2F4-68805.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 308.7 date: Thu Mar 2 10:39:14 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 304.2
Time prior to 1st pass: 304.3
Resetting Diis
Total DFT energy = -475.683695023623
One electron energy = -1144.542639821821
Coulomb energy = 477.089647692809
Exchange-Corr. energy = -52.687740616233
Nuclear repulsion energy = 244.457037721622
Numeric. integr. density = 47.999998633780
Total iterative time = 7.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.102828 0.779555 0.948060 0.004523 -0.000194 -0.000236
2 C -0.623668 0.686080 0.834377 0.000000 0.000000 0.000000
3 C 0.623669 -0.686079 -0.834378 0.000000 0.000000 0.000000
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 320.1 date: Thu Mar 2 10:39:26 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 315.7
Time prior to 1st pass: 315.7
Resetting Diis
Total DFT energy = -475.683695386231
One electron energy = -1143.821316547862
Coulomb energy = 476.726518138368
Exchange-Corr. energy = -52.680817046995
Nuclear repulsion energy = 244.091920070258
Numeric. integr. density = 47.999999116561
Total iterative time = 7.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.122828 0.779555 0.948060 -0.004394 0.000164 0.000199
2 C -0.623668 0.686080 0.834377 0.000000 0.000000 0.000000
3 C 0.623669 -0.686079 -0.834378 0.000000 0.000000 0.000000
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 332.5 date: Thu Mar 2 10:39:38 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 328.1
Time prior to 1st pass: 328.1
Resetting Diis
Total DFT energy = -475.683715456528
One electron energy = -1144.145169092118
Coulomb energy = 476.890295348338
Exchange-Corr. energy = -52.684391287000
Nuclear repulsion energy = 244.255549574252
Numeric. integr. density = 47.999998855593
Total iterative time = 4.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.789555 0.948060 -0.000212 0.000416 0.000268
2 C -0.623668 0.686080 0.834377 0.000000 0.000000 0.000000
3 C 0.623669 -0.686079 -0.834378 0.000000 0.000000 0.000000
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 341.1 date: Thu Mar 2 10:39:47 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 336.6
Time prior to 1st pass: 336.6
Resetting Diis
Total DFT energy = -475.683715189858
One electron energy = -1144.216261781313
Coulomb energy = 476.924706903166
Exchange-Corr. energy = -52.684136213075
Nuclear repulsion energy = 244.291975901365
Numeric. integr. density = 47.999998864701
Total iterative time = 4.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.769555 0.948060 0.000182 -0.000437 -0.000296
2 C -0.623668 0.686080 0.834377 0.000000 0.000000 0.000000
3 C 0.623669 -0.686079 -0.834378 0.000000 0.000000 0.000000
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 350.0 date: Thu Mar 2 10:39:56 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 345.5
Time prior to 1st pass: 345.5
Resetting Diis
Total DFT energy = -475.683714912048
One electron energy = -1144.137540574095
Coulomb energy = 476.886605789088
Exchange-Corr. energy = -52.684419380488
Nuclear repulsion energy = 244.251639253447
Numeric. integr. density = 47.999998854447
Total iterative time = 4.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.958060 -0.000249 0.000269 0.000524
2 C -0.623668 0.686080 0.834377 0.000000 0.000000 0.000000
3 C 0.623669 -0.686079 -0.834378 0.000000 0.000000 0.000000
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 358.7 date: Thu Mar 2 10:40:04 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 354.3
Time prior to 1st pass: 354.3
Resetting Diis
Total DFT energy = -475.683714587493
One electron energy = -1144.224001646158
Coulomb energy = 476.928456262895
Exchange-Corr. energy = -52.684109192218
Nuclear repulsion energy = 244.295939987988
Numeric. integr. density = 47.999998866910
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.938060 0.000221 -0.000293 -0.000550
2 C -0.623668 0.686080 0.834377 0.000000 0.000000 0.000000
3 C 0.623669 -0.686079 -0.834378 0.000000 0.000000 0.000000
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 367.4 date: Thu Mar 2 10:40:13 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 362.9
Time prior to 1st pass: 362.9
Resetting Diis
Total DFT energy = -475.683681268232
One electron energy = -1144.194184131929
Coulomb energy = 476.914906894778
Exchange-Corr. energy = -52.684451714071
Nuclear repulsion energy = 244.280047682990
Numeric. integr. density = 47.999998964547
Total iterative time = 7.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 -0.003539 0.000235 0.000286
2 C -0.613668 0.686080 0.834377 0.007064 -0.001280 -0.001556
3 C 0.623669 -0.686079 -0.834378 0.000000 0.000000 0.000000
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 380.1 date: Thu Mar 2 10:40:26 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 375.7
Time prior to 1st pass: 375.7
Resetting Diis
Total DFT energy = -475.683683965236
One electron energy = -1144.168885536903
Coulomb energy = 476.900822899303
Exchange-Corr. energy = -52.684102021734
Nuclear repulsion energy = 244.268480694099
Numeric. integr. density = 47.999998774281
Total iterative time = 7.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 0.003660 -0.000266 -0.000323
2 C -0.633668 0.686080 0.834377 -0.006886 0.000936 0.001138
3 C 0.623669 -0.686079 -0.834378 0.000000 0.000000 0.000000
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 393.1 date: Thu Mar 2 10:40:39 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 388.6
Time prior to 1st pass: 388.6
Resetting Diis
Total DFT energy = -475.683698119895
One electron energy = -1144.166703836179
Coulomb energy = 476.899619189112
Exchange-Corr. energy = -52.684054406448
Nuclear repulsion energy = 244.267440933620
Numeric. integr. density = 47.999998750584
Total iterative time = 7.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 0.000372 -0.000533 -0.000266
2 C -0.623668 0.696080 0.834377 -0.000923 0.004046 0.003712
3 C 0.623669 -0.686079 -0.834378 0.000000 0.000000 0.000000
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 406.2 date: Thu Mar 2 10:40:52 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 401.7
Time prior to 1st pass: 401.7
Resetting Diis
Total DFT energy = -475.683694635106
One electron energy = -1144.194696122085
Coulomb energy = 476.915287470806
Exchange-Corr. energy = -52.684457094574
Nuclear repulsion energy = 244.280171110746
Numeric. integr. density = 47.999998977222
Total iterative time = 7.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 -0.000400 0.000514 0.000235
2 C -0.623668 0.676080 0.834377 0.001294 -0.004398 -0.004130
3 C 0.623669 -0.686079 -0.834378 0.000000 0.000000 0.000000
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 419.0 date: Thu Mar 2 10:41:05 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 414.5
Time prior to 1st pass: 414.5
Resetting Diis
Total DFT energy = -475.683690783335
One electron energy = -1144.164008306605
Coulomb energy = 476.898120723191
Exchange-Corr. energy = -52.684023148033
Nuclear repulsion energy = 244.266219948112
Numeric. integr. density = 47.999998731917
Total iterative time = 7.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 0.000454 -0.000264 -0.000634
2 C -0.623668 0.686080 0.844377 -0.001149 0.003749 0.005553
3 C 0.623669 -0.686079 -0.834378 0.000000 0.000000 0.000000
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 431.5 date: Thu Mar 2 10:41:17 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 427.0
Time prior to 1st pass: 427.0
Resetting Diis
Total DFT energy = -475.683686544767
One electron energy = -1144.197964379618
Coulomb energy = 476.917079459815
Exchange-Corr. energy = -52.684503745274
Nuclear repulsion energy = 244.281702120309
Numeric. integr. density = 47.999999001057
Total iterative time = 7.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 -0.000482 0.000237 0.000610
2 C -0.623668 0.686080 0.824377 0.001546 -0.004092 -0.005980
3 C 0.623669 -0.686079 -0.834378 0.000000 0.000000 0.000000
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 444.5 date: Thu Mar 2 10:41:30 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 440.0
Time prior to 1st pass: 440.0
Resetting Diis
Total DFT energy = -475.683683965041
One electron energy = -1144.168885580910
Coulomb energy = 476.900822970677
Exchange-Corr. energy = -52.684102035255
Nuclear repulsion energy = 244.268480680447
Numeric. integr. density = 47.999998774282
Total iterative time = 7.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 -0.000381 0.000178 0.000216
2 C -0.623668 0.686080 0.834377 -0.001771 0.001283 0.001561
3 C 0.633669 -0.686079 -0.834378 0.006886 -0.000936 -0.001138
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 457.4 date: Thu Mar 2 10:41:43 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 452.8
Time prior to 1st pass: 452.8
Resetting Diis
Total DFT energy = -475.683681268581
One electron energy = -1144.194184211715
Coulomb energy = 476.914906970986
Exchange-Corr. energy = -52.684451724683
Nuclear repulsion energy = 244.280047696831
Numeric. integr. density = 47.999998964548
Total iterative time = 7.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 0.000369 -0.000204 -0.000247
2 C -0.623668 0.686080 0.834377 0.002078 -0.001644 -0.001999
3 C 0.613669 -0.686079 -0.834378 -0.007064 0.001280 0.001556
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 470.2 date: Thu Mar 2 10:41:56 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 465.7
Time prior to 1st pass: 465.7
Resetting Diis
Total DFT energy = -475.683694634286
One electron energy = -1144.194696122054
Coulomb energy = 476.915287577273
Exchange-Corr. energy = -52.684457123452
Nuclear repulsion energy = 244.280171033947
Numeric. integr. density = 47.999998977222
Total iterative time = 7.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 -0.000129 0.000029 0.000015
2 C -0.623668 0.686080 0.834377 0.001635 -0.002265 -0.002282
3 C 0.623669 -0.676079 -0.834378 -0.001294 0.004398 0.004130
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 483.2 date: Thu Mar 2 10:42:09 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 478.7
Time prior to 1st pass: 478.7
Resetting Diis
Total DFT energy = -475.683698120542
One electron energy = -1144.166704166344
Coulomb energy = 476.899619482901
Exchange-Corr. energy = -52.684054446151
Nuclear repulsion energy = 244.267441009051
Numeric. integr. density = 47.999998750584
Total iterative time = 7.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 0.000107 -0.000050 -0.000046
2 C -0.623668 0.686080 0.834377 -0.001292 0.001902 0.001831
3 C 0.623669 -0.696079 -0.834378 0.000923 -0.004046 -0.003712
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 496.3 date: Thu Mar 2 10:42:22 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 491.8
Time prior to 1st pass: 491.8
Resetting Diis
Total DFT energy = -475.683686544925
One electron energy = -1144.197964619315
Coulomb energy = 476.917079683112
Exchange-Corr. energy = -52.684503776852
Nuclear repulsion energy = 244.281702168131
Numeric. integr. density = 47.999999001058
Total iterative time = 7.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 -0.000155 0.000017 0.000038
2 C -0.623668 0.686080 0.834377 0.001960 -0.002250 -0.003124
3 C 0.623669 -0.686079 -0.824378 -0.001546 0.004092 0.005980
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 509.6 date: Thu Mar 2 10:42:35 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 505.1
Time prior to 1st pass: 505.1
Resetting Diis
Total DFT energy = -475.683690783314
One electron energy = -1144.164008393786
Coulomb energy = 476.898120891983
Exchange-Corr. energy = -52.684023182978
Nuclear repulsion energy = 244.266219901467
Numeric. integr. density = 47.999998731918
Total iterative time = 7.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 0.000134 -0.000044 -0.000065
2 C -0.623668 0.686080 0.834377 -0.001601 0.001865 0.002666
3 C 0.623669 -0.686079 -0.844378 0.001149 -0.003749 -0.005553
4 F 3.112829 -0.779558 -0.948058 0.000000 0.000000 0.000000
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 522.6 date: Thu Mar 2 10:42:48 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 518.1
Time prior to 1st pass: 518.1
Resetting Diis
Total DFT energy = -475.683695386352
One electron energy = -1143.821316566624
Coulomb energy = 476.726518163034
Exchange-Corr. energy = -52.680817053906
Nuclear repulsion energy = 244.091920071146
Numeric. integr. density = 47.999999116562
Total iterative time = 7.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 -0.000163 0.000022 0.000027
2 C -0.623668 0.686080 0.834377 -0.000218 -0.000289 -0.000352
3 C 0.623669 -0.686079 -0.834378 -0.003680 0.000549 0.000667
4 F 3.122829 -0.779558 -0.948058 0.004394 -0.000164 -0.000199
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 535.9 date: Thu Mar 2 10:43:02 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 531.3
Time prior to 1st pass: 531.4
Resetting Diis
Total DFT energy = -475.683695023553
One electron energy = -1144.542639834510
Coulomb energy = 477.089647713096
Exchange-Corr. energy = -52.687740622915
Nuclear repulsion energy = 244.457037720777
Numeric. integr. density = 47.999998633782
Total iterative time = 7.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 0.000145 -0.000046 -0.000056
2 C -0.623668 0.686080 0.834377 0.000534 -0.000052 -0.000063
3 C 0.623669 -0.686079 -0.834378 0.003506 -0.000216 -0.000262
4 F 3.102829 -0.779558 -0.948058 -0.004523 0.000194 0.000236
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 548.9 date: Thu Mar 2 10:43:15 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 544.3
Time prior to 1st pass: 544.3
Resetting Diis
Total DFT energy = -475.683715191218
One electron energy = -1144.216262434692
Coulomb energy = 476.924707217475
Exchange-Corr. energy = -52.684136216971
Nuclear repulsion energy = 244.291976242971
Numeric. integr. density = 47.999998864699
Total iterative time = 4.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 0.000002 0.000034 -0.000088
2 C -0.623668 0.686080 0.834377 0.000349 -0.000133 -0.000179
3 C 0.623669 -0.686079 -0.834378 0.000116 -0.000382 -0.000072
4 F 3.112829 -0.769558 -0.948058 -0.000182 0.000437 0.000296
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 559.5 date: Thu Mar 2 10:43:25 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 555.0
Time prior to 1st pass: 555.0
Resetting Diis
Total DFT energy = -475.683715455317
One electron energy = -1144.145168438289
Coulomb energy = 476.890295033282
Exchange-Corr. energy = -52.684391283103
Nuclear repulsion energy = 244.255549232793
Numeric. integr. density = 47.999998855595
Total iterative time = 4.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 -0.000025 -0.000058 0.000060
2 C -0.623668 0.686080 0.834377 -0.000037 -0.000210 -0.000239
3 C 0.623669 -0.686079 -0.834378 -0.000439 0.000725 0.000485
4 F 3.112829 -0.789558 -0.948058 0.000212 -0.000416 -0.000268
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 569.3 date: Thu Mar 2 10:43:35 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 564.7
Time prior to 1st pass: 564.8
Resetting Diis
Total DFT energy = -475.683714586280
One electron energy = -1144.224001156235
Coulomb energy = 476.928456025928
Exchange-Corr. energy = -52.684109189205
Nuclear repulsion energy = 244.295939733232
Numeric. integr. density = 47.999998866907
Total iterative time = 4.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 0.000010 -0.000086 0.000002
2 C -0.623668 0.686080 0.834377 0.000391 -0.000142 -0.000158
3 C 0.623669 -0.686079 -0.834378 0.000170 -0.000102 -0.000448
4 F 3.112829 -0.779558 -0.938058 -0.000221 0.000292 0.000550
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 579.5 date: Thu Mar 2 10:43:45 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 574.9
Time prior to 1st pass: 574.9
Resetting Diis
Total DFT energy = -475.683714913389
One electron energy = -1144.137541063999
Coulomb energy = 476.886606026174
Exchange-Corr. energy = -52.684419383576
Nuclear repulsion energy = 244.251639508013
Numeric. integr. density = 47.999998854450
Total iterative time = 4.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 -0.000032 0.000062 -0.000031
2 C -0.623668 0.686080 0.834377 -0.000078 -0.000202 -0.000259
3 C 0.623669 -0.686079 -0.834378 -0.000492 0.000443 0.000865
4 F 3.112829 -0.779558 -0.958058 0.000249 -0.000269 -0.000524
5 F -0.493451 -2.101947 -2.556280 0.000000 0.000000 0.000000
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 589.9 date: Thu Mar 2 10:43:56 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 585.3
Time prior to 1st pass: 585.3
Resetting Diis
Total DFT energy = -475.683710023854
One electron energy = -1144.308696481861
Coulomb energy = 476.970145104002
Exchange-Corr. energy = -52.685561590464
Nuclear repulsion energy = 244.340402944470
Numeric. integr. density = 47.999998731303
Total iterative time = 4.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 0.000097 -0.000004 -0.000004
2 C -0.623668 0.686080 0.834377 0.000169 -0.000121 -0.000146
3 C 0.623669 -0.686079 -0.834378 -0.001266 -0.000519 -0.000631
4 F 3.112829 -0.779558 -0.948058 -0.000430 -0.000295 -0.000358
5 F -0.483451 -2.101947 -2.556280 0.001431 0.000942 0.001145
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 600.7 date: Thu Mar 2 10:44:06 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 596.2
Time prior to 1st pass: 596.2
Resetting Diis
Total DFT energy = -475.683709575269
One electron energy = -1144.053487987819
Coulomb energy = 476.845245015282
Exchange-Corr. energy = -52.682983195513
Nuclear repulsion energy = 244.207516592782
Numeric. integr. density = 47.999998990405
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 -0.000118 -0.000020 -0.000024
2 C -0.623668 0.686080 0.834377 0.000145 -0.000221 -0.000268
3 C 0.623669 -0.686079 -0.834378 0.000951 0.000849 0.001032
4 F 3.112829 -0.779558 -0.948058 0.000443 0.000313 0.000381
5 F -0.503451 -2.101947 -2.556280 -0.001464 -0.000926 -0.001126
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 611.8 date: Thu Mar 2 10:44:18 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 607.3
Time prior to 1st pass: 607.3
Resetting Diis
Total DFT energy = -475.683708260538
One electron energy = -1144.392552842095
Coulomb energy = 477.010790031794
Exchange-Corr. energy = -52.685436561843
Nuclear repulsion energy = 244.383491111607
Numeric. integr. density = 47.999998734459
Total iterative time = 4.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 0.000060 -0.000020 0.000017
2 C -0.623668 0.686080 0.834377 -0.000112 -0.000288 -0.000368
3 C 0.623669 -0.686079 -0.834378 -0.000694 -0.001408 -0.001324
4 F 3.112829 -0.779558 -0.948058 -0.000196 0.000048 0.000004
5 F -0.493451 -2.091947 -2.556280 0.000922 0.001659 0.001789
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 623.0 date: Thu Mar 2 10:44:29 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 618.4
Time prior to 1st pass: 618.4
Resetting Diis
Total DFT energy = -475.683708310070
One electron energy = -1143.969618524264
Coulomb energy = 476.804567281051
Exchange-Corr. energy = -52.683110234561
Nuclear repulsion energy = 244.164453167704
Numeric. integr. density = 47.999998976016
Total iterative time = 5.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 -0.000081 -0.000003 -0.000045
2 C -0.623668 0.686080 0.834377 0.000423 -0.000055 -0.000052
3 C 0.623669 -0.686079 -0.834378 0.000364 0.001738 0.001707
4 F 3.112829 -0.779558 -0.948058 0.000216 -0.000023 0.000026
5 F -0.493451 -2.111947 -2.556280 -0.000945 -0.001646 -0.001752
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 634.4 date: Thu Mar 2 10:44:40 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 629.8
Time prior to 1st pass: 629.9
Resetting Diis
Total DFT energy = -475.683704281512
One electron energy = -1144.438494879450
Coulomb energy = 477.033192647533
Exchange-Corr. energy = -52.685693151841
Nuclear repulsion energy = 244.407291102246
Numeric. integr. density = 47.999998710520
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 0.000076 0.000019 -0.000010
2 C -0.623668 0.686080 0.834377 -0.000171 -0.000331 -0.000388
3 C 0.623669 -0.686079 -0.834378 -0.000813 -0.001364 -0.001978
4 F 3.112829 -0.779558 -0.948058 -0.000241 0.000001 0.000046
5 F -0.493451 -2.101947 -2.546280 0.001130 0.001794 0.002368
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 645.8 date: Thu Mar 2 10:44:51 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 641.2
Time prior to 1st pass: 641.2
Resetting Diis
Total DFT energy = -475.683704415066
One electron energy = -1143.924142584236
Coulomb energy = 476.782394590939
Exchange-Corr. energy = -52.682863981163
Nuclear repulsion energy = 244.140907559394
Numeric. integr. density = 47.999999028397
Total iterative time = 4.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 -0.000097 -0.000042 -0.000018
2 C -0.623668 0.686080 0.834377 0.000481 -0.000016 -0.000031
3 C 0.623669 -0.686079 -0.834378 0.000472 0.001663 0.002357
4 F 3.112829 -0.779558 -0.948058 0.000260 0.000023 -0.000016
5 F -0.493451 -2.101947 -2.566280 -0.001140 -0.001746 -0.002330
6 F 0.493451 2.101951 2.556277 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 656.8 date: Thu Mar 2 10:45:02 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 652.1
Time prior to 1st pass: 652.1
Resetting Diis
Total DFT energy = -475.683709575201
One electron energy = -1144.053488004751
Coulomb energy = 476.845245019252
Exchange-Corr. energy = -52.682983195271
Nuclear repulsion energy = 244.207516605568
Numeric. integr. density = 47.999998990406
Total iterative time = 4.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 -0.000443 -0.000313 -0.000381
2 C -0.623668 0.686080 0.834377 -0.000951 -0.000849 -0.001032
3 C 0.623669 -0.686079 -0.834378 -0.000145 0.000221 0.000268
4 F 3.112829 -0.779558 -0.948058 0.000118 0.000020 0.000025
5 F -0.493451 -2.101947 -2.556280 -0.000043 -0.000004 -0.000005
6 F 0.503451 2.101951 2.556277 0.001464 0.000926 0.001126
atom: 6 xyz: 1(-) wall time: 667.2 date: Thu Mar 2 10:45:13 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 662.6
Time prior to 1st pass: 662.6
Resetting Diis
Total DFT energy = -475.683710023913
One electron energy = -1144.308696467122
Coulomb energy = 476.970145102652
Exchange-Corr. energy = -52.685561590939
Nuclear repulsion energy = 244.340402931495
Numeric. integr. density = 47.999998731303
Total iterative time = 4.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 0.000430 0.000295 0.000358
2 C -0.623668 0.686080 0.834377 0.001266 0.000519 0.000631
3 C 0.623669 -0.686079 -0.834378 -0.000169 0.000121 0.000146
4 F 3.112829 -0.779558 -0.948058 -0.000098 0.000004 0.000005
5 F -0.493451 -2.101947 -2.556280 0.000001 0.000004 0.000005
6 F 0.483451 2.101951 2.556277 -0.001431 -0.000942 -0.001145
atom: 6 xyz: 2(+) wall time: 678.2 date: Thu Mar 2 10:45:24 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 673.6
Time prior to 1st pass: 673.6
Resetting Diis
Total DFT energy = -475.683708308528
One electron energy = -1143.969618007931
Coulomb energy = 476.804567026930
Exchange-Corr. energy = -52.683110231014
Nuclear repulsion energy = 244.164452903488
Numeric. integr. density = 47.999998976018
Total iterative time = 4.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 -0.000216 0.000023 -0.000025
2 C -0.623668 0.686080 0.834377 -0.000364 -0.001737 -0.001707
3 C 0.623669 -0.686079 -0.834378 -0.000423 0.000055 0.000052
4 F 3.112829 -0.779558 -0.948058 0.000081 0.000003 0.000045
5 F -0.493451 -2.101947 -2.556280 -0.000023 0.000010 -0.000117
6 F 0.493451 2.111951 2.556277 0.000945 0.001646 0.001752
atom: 6 xyz: 2(-) wall time: 688.7 date: Thu Mar 2 10:45:34 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 684.0
Time prior to 1st pass: 684.0
Resetting Diis
Total DFT energy = -475.683708262055
One electron energy = -1144.392553364355
Coulomb energy = 477.010790289523
Exchange-Corr. energy = -52.685436565450
Nuclear repulsion energy = 244.383491378227
Numeric. integr. density = 47.999998734457
Total iterative time = 4.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 0.000196 -0.000048 -0.000004
2 C -0.623668 0.686080 0.834377 0.000694 0.001409 0.001324
3 C 0.623669 -0.686079 -0.834378 0.000112 0.000288 0.000368
4 F 3.112829 -0.779558 -0.948058 -0.000060 0.000020 -0.000017
5 F -0.493451 -2.101947 -2.556280 -0.000020 -0.000010 0.000118
6 F 0.493451 2.091951 2.556277 -0.000922 -0.001659 -0.001789
atom: 6 xyz: 3(+) wall time: 699.7 date: Thu Mar 2 10:45:45 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 695.0
Time prior to 1st pass: 695.0
Resetting Diis
Total DFT energy = -475.683704415194
One electron energy = -1143.924142979685
Coulomb energy = 476.782394781639
Exchange-Corr. energy = -52.682863982863
Nuclear repulsion energy = 244.140907765714
Numeric. integr. density = 47.999999028400
Total iterative time = 4.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 -0.000260 -0.000023 0.000016
2 C -0.623668 0.686080 0.834377 -0.000472 -0.001663 -0.002357
3 C 0.623669 -0.686079 -0.834378 -0.000481 0.000016 0.000031
4 F 3.112829 -0.779558 -0.948058 0.000097 0.000042 0.000018
5 F -0.493451 -2.101947 -2.556280 -0.000023 -0.000118 -0.000038
6 F 0.493451 2.101951 2.566277 0.001140 0.001746 0.002330
atom: 6 xyz: 3(-) wall time: 710.3 date: Thu Mar 2 10:45:56 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Caching 1-el integrals
Time after variat. SCF: 705.6
Time prior to 1st pass: 705.7
Resetting Diis
Total DFT energy = -475.683704281590
One electron energy = -1144.438494481022
Coulomb energy = 477.033192455883
Exchange-Corr. energy = -52.685693150161
Nuclear repulsion energy = 244.407290893710
Numeric. integr. density = 47.999998710511
Total iterative time = 4.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -3.112828 0.779555 0.948060 0.000241 -0.000001 -0.000046
2 C -0.623668 0.686080 0.834377 0.000813 0.001364 0.001978
3 C 0.623669 -0.686079 -0.834378 0.000171 0.000331 0.000388
4 F 3.112829 -0.779558 -0.948058 -0.000076 -0.000020 0.000011
5 F -0.493451 -2.101947 -2.556280 -0.000019 0.000119 0.000037
6 F 0.493451 2.101951 2.546277 -0.001130 -0.001794 -0.002368
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.4458 -0.0188 -0.0227 -0.3599 0.0386 0.0468 -0.0375 -0.0118
2 -0.0188 0.0426 0.0281 0.0250 -0.0523 -0.0251 0.0191 0.0039
3 -0.0227 0.0281 0.0537 0.0305 -0.0251 -0.0622 0.0232 0.0030
4 -0.3599 0.0250 0.0305 0.6975 -0.1108 -0.1347 -0.1925 0.1463
5 0.0386 -0.0523 -0.0251 -0.1108 0.4222 0.3921 0.1463 -0.2083
6 0.0468 -0.0251 -0.0622 -0.1347 0.3921 0.5766 0.1780 -0.2056
7 -0.0375 0.0191 0.0232 -0.1925 0.1463 0.1780 0.6975 -0.1108
8 -0.0118 0.0039 0.0030 0.1463 -0.2083 -0.2056 -0.1108 0.4222
9 -0.0144 0.0030 0.0051 0.1780 -0.2058 -0.2895 -0.1347 0.3921
10 -0.0154 0.0034 0.0042 -0.0376 -0.0119 -0.0144 -0.3593 0.0382
11 0.0013 0.0046 -0.0074 0.0193 0.0038 0.0030 0.0278 -0.0553
12 0.0021 -0.0074 0.0016 0.0235 0.0030 0.0050 0.0331 -0.0272
13 0.0108 0.0008 0.0010 0.0012 0.0050 0.0061 -0.1108 -0.0684
14 0.0070 -0.0008 0.0031 -0.0268 -0.0117 -0.0158 -0.0529 -0.1573
15 0.0086 0.0031 0.0004 -0.0326 -0.0157 -0.0178 -0.0643 -0.1514
16 -0.0436 -0.0304 -0.0370 -0.1108 -0.0684 -0.0832 0.0012 0.0050
17 -0.0206 0.0036 -0.0011 -0.0529 -0.1573 -0.1515 -0.0268 -0.0117
18 -0.0250 -0.0011 0.0031 -0.0643 -0.1514 -0.2168 -0.0326 -0.0157
9 10 11 12 13 14 15 16
1 -0.0144 -0.0154 0.0013 0.0021 0.0108 0.0070 0.0086 -0.0436
2 0.0030 0.0034 0.0046 -0.0074 0.0008 -0.0008 0.0031 -0.0304
3 0.0051 0.0042 -0.0074 0.0016 0.0010 0.0031 0.0004 -0.0370
4 0.1780 -0.0376 0.0193 0.0235 0.0012 -0.0268 -0.0326 -0.1108
5 -0.2058 -0.0119 0.0038 0.0030 0.0050 -0.0117 -0.0157 -0.0684
6 -0.2895 -0.0144 0.0030 0.0050 0.0061 -0.0158 -0.0178 -0.0832
7 -0.1347 -0.3593 0.0278 0.0331 -0.1108 -0.0529 -0.0643 0.0012
8 0.3921 0.0382 -0.0553 -0.0272 -0.0684 -0.1573 -0.1514 0.0050
9 0.5766 0.0465 -0.0278 -0.0657 -0.0832 -0.1515 -0.2168 0.0061
10 0.0465 0.4458 -0.0188 -0.0227 -0.0436 -0.0206 -0.0250 0.0108
11 -0.0278 -0.0188 0.0426 0.0281 -0.0304 0.0036 -0.0011 0.0008
12 -0.0657 -0.0227 0.0281 0.0537 -0.0370 -0.0011 0.0031 0.0010
13 -0.0832 -0.0436 -0.0304 -0.0370 0.1447 0.0934 0.1135 -0.0022
14 -0.1515 -0.0206 0.0036 -0.0011 0.0934 0.1653 0.1770 -0.0004
15 -0.2168 -0.0250 -0.0011 0.0031 0.1135 0.1770 0.2349 -0.0005
16 0.0061 0.0108 0.0008 0.0010 -0.0022 -0.0004 -0.0005 0.1447
17 -0.0158 0.0070 -0.0008 0.0031 -0.0001 0.0010 -0.0118 0.0934
18 -0.0178 0.0086 0.0031 0.0004 -0.0002 -0.0118 -0.0037 0.1135
17 18
1 -0.0206 -0.0250
2 0.0036 -0.0011
3 -0.0011 0.0031
4 -0.0529 -0.0643
5 -0.1573 -0.1514
6 -0.1515 -0.2168
7 -0.0268 -0.0326
8 -0.0117 -0.0157
9 -0.0158 -0.0178
10 0.0070 0.0086
11 -0.0008 0.0031
12 0.0031 0.0004
13 -0.0001 -0.0002
14 0.0010 -0.0118
15 -0.0118 -0.0037
16 0.0934 0.1135
17 0.1653 0.1770
18 0.1770 0.2349
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -1.0489 [ -5.0383]
d_dipole_x/ = 0.0342 [ 0.1642]
d_dipole_x/ = 0.0462 [ 0.2219]
d_dipole_x/ = 1.3679 [ 6.5704]
d_dipole_x/ = 0.0442 [ 0.2125]
d_dipole_x/ = 0.0531 [ 0.2550]
d_dipole_x/ = 1.3679 [ 6.5704]
d_dipole_x/ = 0.0442 [ 0.2124]
d_dipole_x/ = 0.0531 [ 0.2550]
d_dipole_x/ = -1.0489 [ -5.0383]
d_dipole_x/ = 0.0342 [ 0.1642]
d_dipole_x/ = 0.0462 [ 0.2219]
d_dipole_x/ = -0.3054 [ -1.4668]
d_dipole_x/ = -0.0916 [ -0.4399]
d_dipole_x/ = -0.1117 [ -0.5363]
d_dipole_x/ = -0.3054 [ -1.4668]
d_dipole_x/ = -0.0916 [ -0.4399]
d_dipole_x/ = -0.1117 [ -0.5363]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.1700 [ 0.8165]
d_dipole_y/ = -0.1379 [ -0.6623]
d_dipole_y/ = -0.0886 [ -0.4253]
d_dipole_y/ = 0.0436 [ 0.2094]
d_dipole_y/ = 0.5946 [ 2.8561]
d_dipole_y/ = 0.5697 [ 2.7365]
d_dipole_y/ = 0.0436 [ 0.2094]
d_dipole_y/ = 0.5946 [ 2.8561]
d_dipole_y/ = 0.5697 [ 2.7365]
d_dipole_y/ = 0.1700 [ 0.8165]
d_dipole_y/ = -0.1379 [ -0.6623]
d_dipole_y/ = -0.0886 [ -0.4253]
d_dipole_y/ = -0.1959 [ -0.9410]
d_dipole_y/ = -0.4223 [ -2.0282]
d_dipole_y/ = -0.4271 [ -2.0514]
d_dipole_y/ = -0.1959 [ -0.9410]
d_dipole_y/ = -0.4223 [ -2.0282]
d_dipole_y/ = -0.4271 [ -2.0514]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.2067 [ 0.9930]
d_dipole_z/ = -0.0853 [ -0.4096]
d_dipole_z/ = -0.1768 [ -0.8490]
d_dipole_z/ = 0.0530 [ 0.2547]
d_dipole_z/ = 0.5688 [ 2.7320]
d_dipole_z/ = 0.8198 [ 3.9378]
d_dipole_z/ = 0.0530 [ 0.2547]
d_dipole_z/ = 0.5688 [ 2.7320]
d_dipole_z/ = 0.8198 [ 3.9378]
d_dipole_z/ = 0.2067 [ 0.9930]
d_dipole_z/ = -0.0853 [ -0.4096]
d_dipole_z/ = -0.1768 [ -0.8490]
d_dipole_z/ = -0.2382 [ -1.1444]
d_dipole_z/ = -0.4258 [ -2.0453]
d_dipole_z/ = -0.5916 [ -2.8416]
d_dipole_z/ = -0.2382 [ -1.1444]
d_dipole_z/ = -0.4258 [ -2.0453]
d_dipole_z/ = -0.5916 [ -2.8416]
triangle hessian written to /home/bylaska/SNWC/tntjob_68805/dft-b3lyp-C2F4-68805.hess
derivative dipole written to /home/bylaska/SNWC/tntjob_68805/dft-b3lyp-C2F4-68805.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/SNWC/tntjob_68805/dft-b3lyp-C2F4-68805.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
--------------------------------------------------------------------------
F 1 -3.1128277D+00 7.7955477D-01 9.4806012D-01 1.8998400D+01
C 2 -6.2366800D-01 6.8608041D-01 8.3437666D-01 1.2000000D+01
C 3 6.2366894D-01 -6.8607897D-01 -8.3437779D-01 1.2000000D+01
F 4 3.1128286D+00 -7.7955845D-01 -9.4805776D-01 1.8998400D+01
F 5 -4.9345059D-01 -2.1019467D+00 -2.5562804D+00 1.8998400D+01
F 6 4.9345115D-01 2.1019513D+00 2.5562768D+00 1.8998400D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.34666D+01
2 -9.89530D-01 2.24380D+00
3 -1.19263D+00 1.48110D+00 2.82534D+00
4 -2.38392D+01 1.65841D+00 2.01691D+00 5.81232D+01
5 2.55662D+00 -3.46708D+00 -1.66176D+00 -9.23323D+00 3.51830D+01
6 3.09883D+00 -1.66106D+00 -4.12192D+00 -1.12272D+01 3.26713D+01 4.80522D+01
7 -2.48592D+00 1.26260D+00 1.53552D+00 -1.60398D+01 1.21953D+01 1.48313D+01 5.81232D+01
8 -7.82298D-01 2.60469D-01 2.00698D-01 1.21942D+01 -1.73612D+01 -1.71345D+01 -9.23329D+00 3.51830D+01
9 -9.55843D-01 2.01947D-01 3.40951D-01 1.48374D+01 -1.71468D+01 -2.41258D+01 -1.12271D+01 3.26713D+01 4.80522D+01
10 -8.11126D-01 1.80582D-01 2.19619D-01 -2.49166D+00 -7.85394D-01 -9.55166D-01 -2.37971D+01 2.53164D+00 3.07885D+00 2.34666D+01
11 6.94839D-02 2.41664D-01 -3.88691D-01 1.27807D+00 2.53054D-01 1.97945D-01 1.83947D+00 -3.66509D+00 -1.84358D+00 -9.89556D-01
12 1.10961D-01 -3.90262D-01 8.65939D-02 1.55484D+00 2.00861D-01 3.33569D-01 2.19211D+00 -1.80459D+00 -4.34898D+00 -1.19261D+00
13 5.68086D-01 4.32060D-02 5.25459D-02 7.83472D-02 3.31766D-01 4.03464D-01 -7.34096D+00 -4.52925D+00 -5.50809D+00 -2.29604D+00
14 3.70430D-01 -4.42248D-02 1.63029D-01 -1.77178D+00 -7.72410D-01 -1.04534D+00 -3.50483D+00 -1.04178D+01 -1.00352D+01 -1.08300D+00
15 4.54534D-01 1.62686D-01 1.95895D-02 -2.15767D+00 -1.04289D+00 -1.18144D+00 -4.25602D+00 -1.00250D+01 -1.43576D+01 -1.31852D+00
16 -2.29603D+00 -1.60020D+00 -1.94607D+00 -7.34097D+00 -4.52926D+00 -5.50807D+00 7.83471D-02 3.31772D-01 4.03465D-01 5.68090D-01
17 -1.08300D+00 1.87278D-01 -5.75318D-02 -3.50484D+00 -1.04178D+01 -1.00352D+01 -1.77178D+00 -7.72410D-01 -1.04534D+00 3.70431D-01
18 -1.31851D+00 -5.84119D-02 1.63634D-01 -4.25602D+00 -1.00250D+01 -1.43576D+01 -2.15766D+00 -1.04289D+00 -1.18144D+00 4.54536D-01
11 12 13 14 15 16 17 18
----- ----- ----- ----- -----
11 2.24379D+00
12 1.48109D+00 2.82534D+00
13 -1.60020D+00 -1.94607D+00 7.61772D+00
14 1.87282D-01 -5.75325D-02 4.91398D+00 8.69886D+00
15 -5.84113D-02 1.63630D-01 5.97442D+00 9.31786D+00 1.23637D+01
16 4.32043D-02 5.25462D-02 -1.17788D-01 -2.11596D-02 -2.57274D-02 7.61772D+00
17 -4.42248D-02 1.63030D-01 -7.68280D-03 5.15334D-02 -6.19453D-01 4.91399D+00 8.69889D+00
18 1.62685D-01 1.95895D-02 -1.13980D-02 -6.23544D-01 -1.97237D-01 5.97441D+00 9.31787D+00 1.23637D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -79.45 -28.16 -26.18 23.69 32.55 39.17
1 -0.01955 0.10353 0.02424 -0.00146 0.00448 0.00280
2 -0.04497 0.03361 -0.03424 0.08673 -0.06013 -0.11671
3 -0.05759 0.01495 0.03477 -0.08159 -0.09874 0.07006
4 -0.01980 0.10202 0.02413 -0.00110 0.00838 0.00341
5 -0.06094 0.01202 -0.06141 0.05937 -0.02647 -0.01888
6 -0.07213 -0.01670 0.05056 -0.05099 -0.03344 0.00409
7 -0.03056 0.06918 0.02000 0.00434 0.07173 0.01321
8 -0.06750 0.00332 -0.08599 -0.01791 0.00268 -0.00832
9 -0.07617 -0.03459 0.06751 0.01660 -0.00965 0.00284
10 -0.03139 0.06668 0.01961 0.00469 0.07559 0.01387
11 -0.07556 -0.01851 -0.10838 -0.04645 0.03477 0.08893
12 -0.07979 -0.06480 0.07993 0.04797 0.05450 -0.06302
13 -0.03885 0.03525 0.01564 0.00989 0.13644 0.02344
14 -0.06344 0.01522 -0.08571 -0.07128 -0.00015 -0.09381
15 -0.07222 -0.02218 0.07017 0.05685 -0.04959 0.06647
16 -0.00534 0.13485 0.02836 -0.00671 -0.05639 -0.00666
17 -0.06504 -0.00005 -0.05942 0.11333 -0.02358 0.06579
18 -0.07638 -0.02827 0.04617 -0.09175 0.00631 -0.05902
7 8 9 10 11 12
Frequency 201.38 212.37 395.75 421.25 550.93 551.81
1 -0.00029 0.03742 -0.00608 0.00008 0.11513 0.03656
2 -0.08890 -0.06757 0.07376 0.04329 0.02220 -0.05078
3 0.07474 -0.08070 0.08986 -0.03545 0.02696 -0.06148
4 -0.00030 0.04871 -0.00722 -0.00003 0.07034 0.03727
5 0.00034 0.01626 0.00877 -0.13714 -0.02313 0.04593
6 -0.00020 0.02010 0.01007 0.11280 -0.02721 0.05457
7 -0.00027 0.04862 0.00792 -0.00017 -0.00446 -0.07944
8 0.00009 0.01569 -0.00740 -0.13641 -0.04974 0.00069
9 -0.00009 0.01957 -0.00969 0.11203 -0.06165 0.00155
10 -0.00023 0.03777 0.00603 -0.00017 0.01465 -0.11916
11 -0.08858 -0.06922 -0.07149 0.04377 0.05585 -0.00043
12 0.07405 -0.08225 -0.08690 -0.03634 0.06806 -0.00035
13 0.00053 -0.07193 0.09497 0.00027 -0.08886 0.04888
14 0.08776 0.05242 -0.03898 0.04426 -0.05178 -0.04734
15 -0.07270 0.06265 -0.04712 -0.03693 -0.06283 -0.05765
16 0.00070 -0.06979 -0.09633 -0.00022 -0.08205 0.06013
17 0.08723 0.05242 0.04037 0.04477 0.02048 0.06676
18 -0.07224 0.06245 0.04936 -0.03669 0.02477 0.08147
13 14 15 16 17 18
Frequency 573.69 785.84 1187.42 1318.17 1320.86 1905.92
1 0.00028 -0.11339 0.07067 0.06139 0.05276 0.02204
2 -0.02268 -0.00414 -0.01159 -0.00329 0.00180 -0.00429
3 0.01909 -0.00510 -0.01408 -0.00399 0.00220 -0.00522
4 0.00012 -0.02015 -0.08289 -0.13937 -0.16269 -0.09968
5 0.15165 0.02111 0.08616 -0.05358 -0.05916 0.10997
6 -0.12515 0.02579 0.10476 -0.06518 -0.07196 0.13373
7 0.00024 0.02009 -0.08328 -0.14853 0.15419 0.09970
8 -0.15249 -0.02123 0.08598 -0.05691 0.05619 -0.10999
9 0.12501 -0.02583 0.10446 -0.06922 0.06835 -0.13379
10 0.00047 0.11411 0.07059 0.06430 -0.04894 -0.02199
11 0.02360 0.00527 -0.01259 -0.00335 -0.00207 0.00464
12 -0.01911 0.00623 -0.01508 -0.00402 -0.00253 0.00556
13 -0.00043 -0.06254 -0.01812 0.02929 -0.02774 0.00532
14 0.02350 -0.05862 -0.04342 0.03913 -0.02606 0.01473
15 -0.01946 -0.07131 -0.05276 0.04755 -0.03165 0.01791
16 -0.00044 0.06216 -0.01832 0.02760 0.02936 -0.00533
17 -0.02366 0.05831 -0.04359 0.03756 0.02817 -0.01473
18 0.01911 0.07095 -0.05296 0.04564 0.03422 -0.01790
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -79.445 || -0.011 0.080 0.097
2 -28.155 || 0.020 0.002 0.006
3 -26.175 || 0.007 0.007 -0.006
4 23.692 || -0.000 -0.001 0.003
5 32.546 || 0.009 -0.007 -0.007
6 39.173 || 0.002 -0.000 -0.004
7 201.382 || 0.002 -0.005 -0.002
8 212.370 || 0.314 0.106 0.130
9 395.753 || 0.006 -0.004 -0.006
10 421.247 || -0.003 -0.223 0.190
11 550.927 || 0.060 -0.121 -0.148
12 551.805 || -0.040 0.080 0.097
13 573.689 || 0.000 -0.001 -0.000
14 785.836 || -0.003 0.001 0.001
15 1187.422 || -1.576 1.601 1.947
16 1318.173 || -2.753 -1.033 -1.257
17 1320.855 || -0.081 -0.028 -0.034
18 1905.920 || -0.000 -0.001 -0.001
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -79.445 || 0.000685 0.016 0.668 0.147
2 -28.155 || 0.000019 0.000 0.019 0.004
3 -26.175 || 0.000006 0.000 0.006 0.001
4 23.692 || 0.000001 0.000 0.001 0.000
5 32.546 || 0.000008 0.000 0.007 0.002
6 39.173 || 0.000001 0.000 0.001 0.000
7 201.382 || 0.000001 0.000 0.001 0.000
8 212.370 || 0.005475 0.126 5.337 1.175
9 395.753 || 0.000004 0.000 0.004 0.001
10 421.247 || 0.003721 0.086 3.628 0.798
11 550.927 || 0.001743 0.040 1.699 0.374
12 551.805 || 0.000753 0.017 0.734 0.162
13 573.689 || 0.000000 0.000 0.000 0.000
14 785.836 || 0.000000 0.000 0.000 0.000
15 1187.422 || 0.382956 8.835 373.325 82.165
16 1318.173 || 0.443208 10.225 432.061 95.092
17 1320.855 || 0.000370 0.009 0.361 0.079
18 1905.920 || 0.000000 0.000 0.000 0.000
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:1.4853D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.34333D+01
2 -9.74911D-01 2.19732D+00
3 -1.17296D+00 1.46969D+00 2.77120D+00
4 -2.38218D+01 1.68269D+00 2.04401D+00 5.82101D+01
5 2.60807D+00 -3.45001D+00 -1.64247D+00 -9.21579D+00 3.52797D+01
6 3.16099D+00 -1.63840D+00 -4.09707D+00 -1.12064D+01 3.27277D+01 4.81674D+01
7 -2.45512D+00 1.25349D+00 1.50897D+00 -1.60043D+01 1.21619D+01 1.47965D+01 5.81453D+01
8 -7.41353D-01 2.43710D-01 1.99684D-01 1.21725D+01 -1.72737D+01 -1.70487D+01 -9.23971D+00 3.53800D+01
9 -9.15071D-01 1.97486D-01 3.35032D-01 1.48094D+01 -1.70523D+01 -2.40020D+01 -1.12221D+01 3.28068D+01 4.82780D+01
10 -8.09061D-01 2.00150D-01 2.45875D-01 -2.49464D+00 -7.58994D-01 -9.23509D-01 -2.37985D+01 2.59138D+00 3.14777D+00 2.34517D+01
11 1.33262D-01 2.49439D-01 -3.93957D-01 1.25362D+00 2.83348D-01 2.24724D-01 1.77637D+00 -3.54564D+00 -1.73254D+00 -9.75270D-01
12 1.75291D-01 -3.96577D-01 8.99754D-02 1.52135D+00 2.23500D-01 3.70236D-01 2.14309D+00 -1.72559D+00 -4.21553D+00 -1.18296D+00
13 5.98410D-01 3.79981D-02 4.68047D-02 5.77380D-02 3.16513D-01 3.86806D-01 -7.34457D+00 -4.46326D+00 -5.42748D+00 -2.30403D+00
14 4.04404D-01 -6.51326D-02 1.46527D-01 -1.77381D+00 -7.65797D-01 -1.01627D+00 -3.53702D+00 -1.03566D+01 -1.00042D+01 -1.06772D+00
15 4.88757D-01 1.46436D-01 -7.94216D-03 -2.15773D+00 -1.01189D+00 -1.15701D+00 -4.29422D+00 -1.00101D+01 -1.42944D+01 -1.29932D+00
16 -2.33898D+00 -1.59678D+00 -1.94346D+00 -7.28442D+00 -4.50703D+00 -5.47758D+00 1.06549D-01 2.82411D-01 3.43713D-01 5.57988D-01
17 -1.04633D+00 1.66594D-01 -7.56074D-02 -3.51234D+00 -1.03779D+01 -1.00309D+01 -1.81529D+00 -7.31487D-01 -9.81720D-01 3.86545D-01
18 -1.27604D+00 -7.43819D-02 1.36662D-01 -4.27119D+00 -1.00272D+01 -1.43216D+01 -2.19863D+00 -9.87753D-01 -1.11847D+00 4.68667D-01
11 12 13 14 15 16 17 18
----- ----- ----- ----- -----
11 2.21720D+00
12 1.48833D+00 2.80152D+00
13 -1.62284D+00 -1.97276D+00 7.61810D+00
14 1.82480D-01 -5.87019D-02 4.90232D+00 8.66816D+00
15 -5.81562D-02 1.58452D-01 5.96040D+00 9.32019D+00 1.23342D+01
16 5.67501D-02 6.81005D-02 -1.21253D-01 -1.82099D-02 -2.21336D-02 7.60688D+00
17 -5.64059D-02 1.60733D-01 -2.18369D-02 5.40314D-02 -6.48684D-01 4.91577D+00 8.66497D+00
18 1.62122D-01 6.10673D-03 -2.83569D-02 -6.49496D-01 -2.04630D-01 5.97765D+00 9.31591D+00 1.23329D+01
center of mass
--------------
x = 0.00000038 y = 0.00000035 z = -0.00000037
moments of inertia (a.u.)
------------------
501.417911199537 63.062677896352 76.693960159947
63.062677896352 685.917576446227 -245.984065726422
76.693960159947 -245.984065726422 589.029603482815
Rotational Constants
--------------------
A= 0.182736 cm-1 ( 0.262910 K)
B= 0.107742 cm-1 ( 0.155013 K)
C= 0.067779 cm-1 ( 0.097517 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 13.473 kcal/mol ( 0.021470 au)
Thermal correction to Energy = 16.740 kcal/mol ( 0.026676 au)
Thermal correction to Enthalpy = 17.332 kcal/mol ( 0.027620 au)
Total Entropy = 74.178 cal/mol-K
- Translational = 39.700 cal/mol-K (mol. weight = 99.9936)
- Rotational = 26.582 cal/mol-K (symmetry # = 1)
- Vibrational = 7.895 cal/mol-K
Cv (constant volume heat capacity) = 17.057 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 11.098 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00
1 -0.00392 0.10381 -0.00161 -0.02140 0.02101 0.00159
2 0.08664 0.00865 0.04029 -0.13817 -0.03479 0.00843
3 0.01457 0.00792 -0.08486 0.00171 0.12201 -0.06637
4 -0.00343 0.10329 -0.00141 -0.01786 0.01765 0.00131
5 0.08760 0.00248 0.05028 -0.03532 -0.00052 -0.01956
6 0.02458 0.00147 -0.08874 -0.00552 0.02033 -0.04961
7 0.00381 0.09557 0.00150 0.03399 -0.03163 -0.00289
8 0.10279 -0.00060 0.00702 0.02242 0.01793 0.02000
9 0.01749 -0.00176 -0.05098 -0.01424 -0.03167 -0.08527
10 0.00430 0.09504 0.00169 0.03752 -0.03498 -0.00317
11 0.10374 -0.00676 0.01701 0.12527 0.05220 -0.00799
12 0.02750 -0.00821 -0.05486 -0.02146 -0.13336 -0.06851
13 0.01127 0.08761 0.00450 0.08750 -0.08248 -0.00721
14 0.11854 0.00217 -0.05057 -0.01691 0.00395 0.09151
15 -0.00030 0.00113 -0.00558 -0.01661 0.01281 -0.14126
16 -0.01089 0.11125 -0.00442 -0.07137 0.06850 0.00563
17 0.07185 -0.00029 0.10787 0.00401 0.01346 -0.09106
18 0.04237 -0.00142 -0.13414 -0.00315 -0.02415 0.00638
7 8 9 10 11 12
P.Frequency 201.38 212.60 395.72 422.02 551.02 551.96
1 -0.00038 0.03808 -0.00606 0.00014 0.11807 0.02632
2 -0.08834 -0.06600 0.07280 0.04315 0.01797 -0.05225
3 0.07371 -0.07899 0.08866 -0.03517 0.02181 -0.06322
4 -0.00037 0.04938 -0.00716 0.00000 0.07333 0.03101
5 0.00081 0.01830 0.00799 -0.13778 -0.01895 0.04819
6 -0.00093 0.02239 0.00907 0.11347 -0.02234 0.05717
7 -0.00027 0.04993 0.00809 -0.00017 -0.01174 -0.07862
8 0.00038 0.01803 -0.00814 -0.13703 -0.04961 0.00552
9 -0.00062 0.02208 -0.01064 0.11267 -0.06136 0.00742
10 -0.00023 0.03915 0.00619 -0.00016 0.00381 -0.11994
11 -0.08836 -0.06622 -0.07234 0.04275 0.05511 -0.00478
12 0.07356 -0.07926 -0.08783 -0.03540 0.06724 -0.00581
13 0.00053 -0.07006 0.09546 0.00031 -0.08469 0.05653
14 0.08799 0.05459 -0.03988 0.04360 -0.05588 -0.04208
15 -0.07319 0.06502 -0.04818 -0.03629 -0.06781 -0.05128
16 0.00048 -0.06990 -0.09618 -0.00019 -0.07610 0.06717
17 0.08796 0.05468 0.03950 0.04408 0.02610 0.06519
18 -0.07310 0.06513 0.04834 -0.03598 0.03163 0.07950
13 14 15 16 17 18
P.Frequency 574.11 785.83 1188.70 1318.55 1321.12 1905.92
1 0.00025 -0.11328 0.07069 0.06028 0.05357 0.02206
2 -0.02243 -0.00406 -0.01146 -0.00332 0.00163 -0.00427
3 0.01893 -0.00503 -0.01387 -0.00401 0.00198 -0.00521
4 0.00008 -0.02010 -0.08322 -0.13708 -0.16475 -0.09963
5 0.15173 0.02104 0.08656 -0.05314 -0.05977 0.10990
6 -0.12516 0.02569 0.10520 -0.06463 -0.07270 0.13366
7 0.00022 0.01995 -0.08380 -0.15047 0.15217 0.09961
8 -0.15283 -0.02143 0.08629 -0.05795 0.05556 -0.11012
9 0.12537 -0.02598 0.10475 -0.07049 0.06757 -0.13392
10 0.00044 0.11392 0.07090 0.06464 -0.04794 -0.02203
11 0.02330 0.00494 -0.01194 -0.00329 -0.00201 0.00450
12 -0.01884 0.00591 -0.01444 -0.00396 -0.00245 0.00545
13 -0.00042 -0.06294 -0.01762 0.02962 -0.02715 0.00521
14 0.02288 -0.05879 -0.04278 0.03952 -0.02556 0.01469
15 -0.01887 -0.07146 -0.05201 0.04804 -0.03108 0.01788
16 -0.00046 0.06239 -0.01848 0.02709 0.02947 -0.00523
17 -0.02306 0.05815 -0.04300 0.03726 0.02860 -0.01478
18 0.01865 0.07075 -0.05229 0.04528 0.03479 -0.01796
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.015 0.042 0.063
2 -0.000 || 0.013 0.017 0.021
3 -0.000 || -0.005 0.027 0.019
4 0.000 || 0.003 -0.006 -0.007
5 0.000 || -0.001 -0.001 0.001
6 0.000 || 0.008 -0.035 -0.033
7 201.377 || 0.002 -0.005 -0.002
8 212.600 || 0.313 0.107 0.132
9 395.721 || 0.006 -0.004 -0.006
10 422.023 || -0.003 -0.223 0.190
11 551.016 || 0.055 -0.113 -0.138
12 551.957 || -0.045 0.090 0.109
13 574.109 || -0.000 -0.001 0.000
14 785.831 || -0.003 0.001 0.001
15 1188.696 || -1.584 1.598 1.944
16 1318.551 || -2.747 -1.038 -1.262
17 1321.116 || -0.120 -0.040 -0.048
18 1905.919 || 0.000 0.001 0.001
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000261 0.006 0.254 0.056
2 -0.000 || 0.000039 0.001 0.038 0.008
3 -0.000 || 0.000047 0.001 0.046 0.010
4 0.000 || 0.000004 0.000 0.004 0.001
5 0.000 || 0.000000 0.000 0.000 0.000
6 0.000 || 0.000104 0.002 0.102 0.022
7 201.377 || 0.000001 0.000 0.001 0.000
8 212.600 || 0.005499 0.127 5.361 1.180
9 395.721 || 0.000004 0.000 0.004 0.001
10 422.023 || 0.003719 0.086 3.625 0.798
11 551.016 || 0.001507 0.035 1.470 0.323
12 551.957 || 0.000950 0.022 0.926 0.204
13 574.109 || 0.000000 0.000 0.000 0.000
14 785.831 || 0.000000 0.000 0.000 0.000
15 1188.696 || 0.383252 8.842 373.613 82.228
16 1318.551 || 0.442769 10.215 431.633 94.998
17 1321.116 || 0.000794 0.018 0.774 0.170
18 1905.919 || 0.000000 0.000 0.000 0.000
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 416.1s wall: 416.4s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2F4 charge=0 mult=1 machinejob:emslcs01
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
F 6-311++G(2d,2p) 11 29 5s4p2d
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 9.000 1.280
2 6.000 1.635
3 6.000 1.635
4 9.000 1.280
5 9.000 1.280
6 9.000 1.280
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -3.11282770 0.77955477 0.94806012 1.280
2 -0.62366800 0.68608041 0.83437666 1.635
3 0.62366894 -0.68607897 -0.83437779 1.635
4 3.11282856 -0.77955845 -0.94805776 1.280
5 -0.49345059 -2.10194667 -2.55628035 1.280
6 0.49345115 2.10195127 2.55627676 1.280
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 88, 0 ) 0
2 ( 53, 0 ) 0
3 ( 53, 0 ) 0
4 ( 88, 0 ) 0
5 ( 82, 0 ) 0
6 ( 82, 0 ) 0
number of -cosmo- surface points = 446
molecular surface = 73.247 angstrom**2
molecular volume = 33.975 angstrom**3
G(cav/disp) = 1.226 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 48
Alpha electrons : 24
Beta electrons : 24
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 174
number of shells: 66
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.
--- ---------- --------- --------- ---------
F 0.50 49 11.0 434
C 0.70 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 294
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=C2F4 charge=0 mult=1 machinejob:emslcs01
Time after variat. SCF: 716.3
Time prior to 1st pass: 716.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.19 62189158
Stack Space remaining (MW): 62.26 62258132
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -475.6837174514 -7.20D+02 2.59D-09 1.11D-13 717.8
d= 0,ls=0.0,diis 2 -475.6837174514 -1.14D-12 4.81D-09 3.81D-13 719.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.19 62187262
Stack Space remaining (MW): 62.26 62258132
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -475.6893902409 -5.67D-03 9.45D-04 4.59D-03 721.1
d= 0,ls=0.0,diis 2 -475.6898537902 -4.64D-04 1.54D-04 3.38D-03 723.1
d= 0,ls=0.0,diis 3 -475.6901196144 -2.66D-04 6.12D-05 5.68D-04 725.1
d= 0,ls=0.0,diis 4 -475.6901565148 -3.69D-05 1.71D-05 3.15D-05 727.2
d= 0,ls=0.0,diis 5 -475.6901587060 -2.19D-06 2.37D-06 2.37D-07 729.3
d= 0,ls=0.0,diis 6 -475.6901587248 -1.88D-08 4.24D-07 1.52D-08 731.3
Total DFT energy = -475.690158724757
One electron energy = -1143.480350416717
Coulomb energy = 476.723048790753
Exchange-Corr. energy = -52.685544022503
Nuclear repulsion energy = 244.274010415026
COSMO energy = -0.521323491316
Numeric. integr. density = 47.999998814003
Total iterative time = 15.1s
COSMO solvation results
-----------------------
gas phase energy = -475.683717451364
sol phase energy = -475.690158724757
(electrostatic) solvation energy = 0.006441273393 ( 4.04 kcal/mol)
COSMO solvation results
-----------------------
gas phase energy = -475.683717451364
sol phase energy = -475.690158724757
(electrostatic) solvation energy = 0.006441273393 ( 4.04 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.474910D+01
MO Center= 9.1D-04, 3.9D-03, 4.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.386961 5 F s 146 0.388316 6 F s
118 0.329302 5 F s 147 0.330456 6 F s
Vector 2 Occ=2.000000D+00 E=-2.474910D+01
MO Center= -9.1D-04, -3.9D-03, -4.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.388661 5 F s 146 -0.387307 6 F s
118 0.330798 5 F s 147 -0.329646 6 F s
Vector 3 Occ=2.000000D+00 E=-2.474894D+01
MO Center= 2.5D-03, -6.4D-04, -7.7D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.387338 1 F s 88 0.387938 4 F s
2 0.329630 1 F s 89 0.330141 4 F s
Vector 4 Occ=2.000000D+00 E=-2.474894D+01
MO Center= -2.5D-03, 6.4D-04, 7.8D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.388284 1 F s 88 -0.387685 4 F s
2 0.330479 1 F s 89 -0.329968 4 F s
Vector 5 Occ=2.000000D+00 E=-1.036594D+01
MO Center= -1.3D-06, 2.1D-06, 1.7D-06, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.399650 2 C s 59 0.399648 3 C s
31 0.320657 2 C s 60 0.320655 3 C s
39 0.037884 2 C s 68 0.037883 3 C s
Vector 6 Occ=2.000000D+00 E=-1.036500D+01
MO Center= 1.8D-06, -1.3D-06, -2.3D-06, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.399837 2 C s 59 -0.399839 3 C s
31 0.320297 2 C s 60 -0.320299 3 C s
39 0.071933 2 C s 68 -0.071933 3 C s
Vector 7 Occ=2.000000D+00 E=-1.321934D+00
MO Center= 3.1D-07, 2.7D-07, -5.5D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267069 1 F s 93 0.267069 4 F s
122 0.267913 5 F s 151 0.267913 6 F s
126 0.189002 5 F s 155 0.189002 6 F s
10 0.187955 1 F s 97 0.187955 4 F s
35 0.130514 2 C s 64 0.130514 3 C s
Vector 8 Occ=2.000000D+00 E=-1.308310D+00
MO Center= 5.4D-07, 2.2D-07, -1.2D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.276410 5 F s 151 0.276410 6 F s
6 0.275030 1 F s 93 -0.275031 4 F s
126 -0.199433 5 F s 155 0.199434 6 F s
10 0.198438 1 F s 97 -0.198438 4 F s
39 0.110612 2 C s 68 -0.110612 3 C s
Vector 9 Occ=2.000000D+00 E=-1.266096D+00
MO Center= -3.2D-07, 4.8D-07, 2.2D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.293342 1 F s 93 -0.293342 4 F s
122 0.292050 5 F s 151 -0.292050 6 F s
10 0.194149 1 F s 97 -0.194149 4 F s
126 0.193149 5 F s 155 -0.193150 6 F s
2 -0.096274 1 F s 89 0.096274 4 F s
Vector 10 Occ=2.000000D+00 E=-1.255612D+00
MO Center= 2.4D-07, -3.6D-07, -7.9D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.295546 1 F s 93 0.295546 4 F s
122 -0.294763 5 F s 151 -0.294763 6 F s
10 0.219322 1 F s 97 0.219322 4 F s
126 -0.218763 5 F s 155 -0.218763 6 F s
2 -0.098083 1 F s 89 -0.098083 4 F s
Vector 11 Occ=2.000000D+00 E=-8.175329D-01
MO Center= 2.0D-07, 3.1D-07, -2.6D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.341608 2 C s 64 0.341608 3 C s
39 0.125722 2 C s 68 0.125722 3 C s
6 -0.122769 1 F s 93 -0.122769 4 F s
122 -0.122787 5 F s 151 -0.122787 6 F s
31 -0.118760 2 C s 60 -0.118760 3 C s
Vector 12 Occ=2.000000D+00 E=-6.803908D-01
MO Center= 3.5D-07, 2.0D-07, -1.2D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.212223 2 C s 64 -0.212223 3 C s
7 0.173473 1 F px 94 0.173473 4 F px
43 -0.156982 2 C s 72 0.156982 3 C s
10 -0.136528 1 F s 97 0.136528 4 F s
126 0.136802 5 F s 155 -0.136802 6 F s
Vector 13 Occ=2.000000D+00 E=-6.352883D-01
MO Center= 1.1D-06, 5.2D-07, 2.0D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.155434 5 F px 152 -0.155435 6 F px
7 0.151213 1 F px 94 -0.151213 4 F px
38 0.127109 2 C pz 67 -0.127109 3 C pz
127 0.119841 5 F px 156 -0.119841 6 F px
11 0.113186 1 F px 98 -0.113186 4 F px
Vector 14 Occ=2.000000D+00 E=-6.287045D-01
MO Center= -6.8D-07, -4.5D-08, -4.2D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.175804 1 F px 94 0.175803 4 F px
36 -0.144927 2 C px 65 -0.144926 3 C px
125 0.142984 5 F pz 154 0.142984 6 F pz
11 0.131270 1 F px 98 0.131270 4 F px
3 0.121620 1 F px 90 0.121620 4 F px
Vector 15 Occ=2.000000D+00 E=-5.865322D-01
MO Center= 1.9D-07, 9.7D-09, -3.1D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.201934 1 F px 94 -0.201934 4 F px
11 0.156595 1 F px 98 -0.156595 4 F px
125 -0.154305 5 F pz 154 0.154305 6 F pz
3 0.139832 1 F px 90 -0.139832 4 F px
36 -0.126692 2 C px 65 0.126692 3 C px
Vector 16 Occ=2.000000D+00 E=-5.678076D-01
MO Center= 2.4D-07, 2.6D-07, -1.9D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.138784 1 F py 95 0.138785 4 F py
124 0.138876 5 F py 153 0.138877 6 F py
37 0.129014 2 C py 66 0.129015 3 C py
12 0.117504 1 F py 99 0.117504 4 F py
128 0.117482 5 F py 157 0.117482 6 F py
Vector 17 Occ=2.000000D+00 E=-5.267208D-01
MO Center= 4.0D-07, 2.2D-07, -1.3D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.162965 1 F py 95 -0.162965 4 F py
124 -0.163196 5 F py 153 0.163196 6 F py
12 0.138885 1 F py 99 -0.138885 4 F py
128 -0.138998 5 F py 157 0.138998 6 F py
9 -0.133940 1 F pz 96 0.133939 4 F pz
Vector 18 Occ=2.000000D+00 E=-5.013326D-01
MO Center= 4.7D-07, 1.6D-07, -1.5D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.334357 2 C s 72 -0.334357 3 C s
123 0.180184 5 F px 152 0.180184 6 F px
9 -0.172229 1 F pz 96 -0.172229 4 F pz
127 0.158294 5 F px 156 0.158294 6 F px
13 -0.144762 1 F pz 100 -0.144763 4 F pz
Vector 19 Occ=2.000000D+00 E=-4.791826D-01
MO Center= -2.2D-08, 2.5D-07, 4.0D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179206 1 F py 95 -0.179207 4 F py
124 0.178651 5 F py 153 -0.178651 6 F py
12 0.153497 1 F py 99 -0.153498 4 F py
128 0.153021 5 F py 157 -0.153021 6 F py
9 -0.147214 1 F pz 96 0.147214 4 F pz
Vector 20 Occ=2.000000D+00 E=-4.730377D-01
MO Center= 1.4D-07, -1.0D-07, -4.6D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.181067 5 F py 153 -0.181068 6 F py
8 0.180101 1 F py 95 0.180101 4 F py
128 -0.155191 5 F py 157 -0.155192 6 F py
12 0.154412 1 F py 99 0.154412 4 F py
9 -0.150199 1 F pz 96 -0.150198 4 F pz
Vector 21 Occ=2.000000D+00 E=-4.696416D-01
MO Center= -9.4D-07, -3.3D-08, -4.0D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.231876 5 F px 152 0.231876 6 F px
127 0.198914 5 F px 156 0.198914 6 F px
9 0.165781 1 F pz 96 0.165781 4 F pz
119 0.161210 5 F px 148 0.161210 6 F px
13 0.148179 1 F pz 100 0.148179 4 F pz
Vector 22 Occ=2.000000D+00 E=-4.650134D-01
MO Center= 1.1D-06, 5.8D-07, 2.8D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.152692 1 F pz 96 -0.152693 4 F pz
125 -0.133580 5 F pz 154 0.133580 6 F pz
13 0.132739 1 F pz 100 -0.132740 4 F pz
123 0.132870 5 F px 152 -0.132871 6 F px
8 0.125188 1 F py 95 -0.125188 4 F py
Vector 23 Occ=2.000000D+00 E=-4.501481D-01
MO Center= 7.9D-08, -1.8D-07, -5.1D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.231742 5 F px 152 -0.231742 6 F px
127 0.189679 5 F px 156 -0.189679 6 F px
9 -0.182410 1 F pz 96 0.182410 4 F pz
119 0.161415 5 F px 148 -0.161415 6 F px
13 -0.154427 1 F pz 100 0.154427 4 F pz
Vector 24 Occ=2.000000D+00 E=-2.682919D-01
MO Center= 2.4D-07, 3.8D-07, -3.2D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.216519 2 C py 66 0.216519 3 C py
41 0.182193 2 C py 70 0.182193 3 C py
38 -0.178083 2 C pz 67 -0.178083 3 C pz
42 -0.149657 2 C pz 71 -0.149657 3 C pz
33 0.142495 2 C py 62 0.142495 3 C py
Vector 25 Occ=0.000000D+00 E=-1.196036D-03
MO Center= 3.1D-07, 3.0D-07, -2.5D-07, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.099792 2 C s 72 1.099792 3 C s
14 -0.566856 1 F s 101 -0.566856 4 F s
130 -0.567533 5 F s 159 -0.567534 6 F s
39 0.548686 2 C s 68 0.548686 3 C s
46 0.286134 2 C pz 75 -0.286134 3 C pz
Vector 26 Occ=0.000000D+00 E= 2.046579D-02
MO Center= -2.5D-07, 3.4D-06, -3.0D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.457380 2 C py 70 -0.457399 3 C py
42 -0.376202 2 C pz 71 0.376179 3 C pz
37 0.286074 2 C py 66 -0.286083 3 C py
38 -0.235099 2 C pz 67 0.235088 3 C pz
45 0.230215 2 C py 74 -0.230229 3 C py
Vector 27 Occ=0.000000D+00 E= 2.309736D-02
MO Center= 6.7D-07, 7.9D-07, -3.9D-07, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.592694 5 F s 159 -0.592694 6 F s
14 0.583411 1 F s 101 -0.583411 4 F s
44 0.525750 2 C px 73 0.525751 3 C px
40 0.376004 2 C px 69 0.376004 3 C px
46 0.253702 2 C pz 75 0.253734 3 C pz
Vector 28 Occ=0.000000D+00 E= 2.665819D-02
MO Center= 3.0D-07, -2.8D-06, 2.2D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.742377 2 C s 72 -7.742377 3 C s
46 -1.993775 2 C pz 75 -1.993772 3 C pz
45 -1.638677 2 C py 74 -1.638681 3 C py
44 1.495473 2 C px 73 1.495473 3 C px
39 -0.920205 2 C s 68 0.920205 3 C s
Vector 29 Occ=0.000000D+00 E= 5.686585D-02
MO Center= 2.8D-07, 4.5D-07, -3.5D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.527955 2 C py 74 0.527954 3 C py
46 -0.425996 2 C pz 75 -0.425997 3 C pz
41 -0.128038 2 C py 70 -0.128039 3 C py
42 0.106108 2 C pz 71 0.106107 3 C pz
16 -0.056260 1 F py 103 -0.056260 4 F py
Vector 30 Occ=0.000000D+00 E= 8.150006D-02
MO Center= 1.5D-07, 5.1D-07, -2.7D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.896245 2 C px 73 -2.896246 3 C px
46 1.308312 2 C pz 75 -1.308312 3 C pz
14 1.084189 1 F s 101 1.084188 4 F s
130 -1.086245 5 F s 159 -1.086245 6 F s
45 1.075727 2 C py 74 -1.075726 3 C py
Vector 31 Occ=0.000000D+00 E= 8.479211D-02
MO Center= 2.0D-07, 4.9D-07, -3.1D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.449310 2 C pz 75 -1.449310 3 C pz
45 1.185259 2 C py 74 -1.185259 3 C py
44 -1.114968 2 C px 73 1.114968 3 C px
39 0.890018 2 C s 68 0.890018 3 C s
35 -0.247493 2 C s 64 -0.247493 3 C s
Vector 32 Occ=0.000000D+00 E= 9.162321D-02
MO Center= 3.3D-07, 3.7D-07, -4.4D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.654366 1 F s 44 0.652211 2 C px
73 0.652211 3 C px 101 -0.654366 4 F s
130 0.654522 5 F s 159 -0.654522 6 F s
10 -0.306643 1 F s 97 0.306643 4 F s
126 -0.307161 5 F s 155 0.307161 6 F s
Vector 33 Occ=0.000000D+00 E= 9.516370D-02
MO Center= 2.3D-07, 4.4D-07, -3.0D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.982059 2 C py 74 -1.982045 3 C py
46 -1.624654 2 C pz 75 1.624671 3 C pz
41 -0.146975 2 C py 70 0.146973 3 C py
16 -0.120538 1 F py 42 0.120953 2 C pz
71 -0.120955 3 C pz 103 0.120537 4 F py
Vector 34 Occ=0.000000D+00 E= 1.113603D-01
MO Center= 1.9D-07, 1.3D-07, -9.7D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.690390 2 C s 72 -35.690390 3 C s
46 -6.524330 2 C pz 75 -6.524329 3 C pz
45 -5.364474 2 C py 74 -5.364476 3 C py
44 4.877365 2 C px 73 4.877365 3 C px
39 0.896273 2 C s 68 -0.896271 3 C s
Vector 35 Occ=0.000000D+00 E= 1.790713D-01
MO Center= 2.7D-07, -1.8D-07, -3.6D-07, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.172425 2 C s 68 3.172426 3 C s
43 -0.918805 2 C s 72 -0.918825 3 C s
15 -0.705584 1 F px 102 0.705583 4 F px
10 -0.599275 1 F s 97 -0.599276 4 F s
126 -0.600171 5 F s 155 -0.600171 6 F s
Vector 36 Occ=0.000000D+00 E= 1.863630D-01
MO Center= 1.6D-07, 4.8D-07, 1.8D-07, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.496679 2 C s 72 -39.496679 3 C s
46 -6.471795 2 C pz 75 -6.471796 3 C pz
45 -5.321382 2 C py 74 -5.321381 3 C py
44 4.837094 2 C px 73 4.837093 3 C px
39 -2.354008 2 C s 68 2.354008 3 C s
Vector 37 Occ=0.000000D+00 E= 1.946188D-01
MO Center= 1.5D-09, 1.8D-07, -9.3D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.494332 1 F px 102 -0.494331 4 F px
43 -0.482196 2 C s 72 -0.482199 3 C s
131 0.467980 5 F px 160 -0.467980 6 F px
14 0.465259 1 F s 101 0.465258 4 F s
130 0.463501 5 F s 159 0.463502 6 F s
Vector 38 Occ=0.000000D+00 E= 2.050450D-01
MO Center= 4.5D-08, 1.6D-07, -3.4D-07, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.546312 1 F py 103 -0.546310 4 F py
132 0.546098 5 F py 161 -0.546106 6 F py
17 -0.450322 1 F pz 104 0.450324 4 F pz
133 -0.450428 5 F pz 162 0.450418 6 F pz
12 -0.178597 1 F py 99 0.178597 4 F py
Vector 39 Occ=0.000000D+00 E= 2.223403D-01
MO Center= 2.1D-07, -3.3D-07, -1.2D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.173965 2 C s 68 -5.173964 3 C s
43 -2.521721 2 C s 72 2.521721 3 C s
14 -2.313290 1 F s 101 2.313290 4 F s
130 2.313792 5 F s 159 -2.313792 6 F s
42 1.759832 2 C pz 71 1.759831 3 C pz
Vector 40 Occ=0.000000D+00 E= 2.348703D-01
MO Center= 6.4D-07, -4.3D-08, 1.8D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.231509 1 F s 101 -1.231511 4 F s
130 1.221694 5 F s 159 -1.221696 6 F s
15 1.072686 1 F px 40 1.076508 2 C px
69 1.076509 3 C px 102 1.072687 4 F px
133 0.931522 5 F pz 162 0.931522 6 F pz
Vector 41 Occ=0.000000D+00 E= 2.788790D-01
MO Center= -4.5D-08, 1.5D-06, -2.0D-06, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.286859 2 C s 68 5.286857 3 C s
14 -3.171195 1 F s 101 -3.171195 4 F s
130 -3.171689 5 F s 159 -3.171688 6 F s
43 1.523895 2 C s 72 1.523896 3 C s
15 -0.945595 1 F px 102 0.945595 4 F px
Vector 42 Occ=0.000000D+00 E= 2.795711D-01
MO Center= 7.0D-08, 6.6D-07, -6.9D-07, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.712052 1 F py 103 0.712063 4 F py
132 -0.712472 5 F py 161 -0.712320 6 F py
17 -0.585830 1 F pz 104 -0.585816 4 F pz
133 0.585899 5 F pz 162 0.586083 6 F pz
12 -0.188527 1 F py 99 -0.188524 4 F py
Vector 43 Occ=0.000000D+00 E= 2.910018D-01
MO Center= 3.2D-07, -1.6D-06, 1.4D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.804850 1 F py 103 0.804853 4 F py
132 0.804620 5 F py 161 0.804633 6 F py
17 -0.669445 1 F pz 104 -0.669442 4 F pz
133 -0.669404 5 F pz 162 -0.669388 6 F pz
45 -0.611674 2 C py 74 -0.611664 3 C py
Vector 44 Occ=0.000000D+00 E= 2.981345D-01
MO Center= -3.2D-07, 7.3D-07, -2.1D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.214636 2 C s 72 -13.214636 3 C s
46 -3.314642 2 C pz 75 -3.314642 3 C pz
45 -2.732151 2 C py 74 -2.732151 3 C py
44 2.471613 2 C px 73 2.471612 3 C px
39 2.271624 2 C s 68 -2.271625 3 C s
Vector 45 Occ=0.000000D+00 E= 3.020920D-01
MO Center= 4.8D-07, 4.8D-07, 3.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.389480 5 F px 160 1.389481 6 F px
15 1.198496 1 F px 102 1.198496 4 F px
44 -1.081697 2 C px 73 -1.081697 3 C px
17 0.697441 1 F pz 104 0.697437 4 F pz
16 0.573828 1 F py 103 0.573832 4 F py
Vector 46 Occ=0.000000D+00 E= 3.149583D-01
MO Center= 5.6D-07, 3.5D-08, 6.3D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.864715 2 C px 73 -3.864718 3 C px
15 -1.882561 1 F px 102 1.882561 4 F px
46 1.727575 2 C pz 75 -1.727568 3 C pz
40 -1.633943 2 C px 69 1.633943 3 C px
45 1.419725 2 C py 74 -1.419727 3 C py
Vector 47 Occ=0.000000D+00 E= 3.340939D-01
MO Center= 1.1D-07, 1.1D-07, -4.8D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.742049 2 C pz 75 -1.742050 3 C pz
45 1.415648 2 C py 74 -1.415648 3 C py
39 -1.358606 2 C s 68 -1.358605 3 C s
44 -1.306969 2 C px 73 1.306969 3 C px
133 0.986935 5 F pz 162 -0.986937 6 F pz
Vector 48 Occ=0.000000D+00 E= 3.393645D-01
MO Center= 1.8D-07, -3.6D-07, 3.0D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.376234 2 C py 74 -2.376227 3 C py
46 -1.939674 2 C pz 75 1.939683 3 C pz
16 -1.045834 1 F py 103 1.045835 4 F py
132 1.044451 5 F py 161 -1.044442 6 F py
17 0.851088 1 F pz 104 -0.851086 4 F pz
Vector 49 Occ=0.000000D+00 E= 3.413590D-01
MO Center= 1.6D-07, 4.3D-07, -5.6D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.557997 1 F s 101 -3.557997 4 F s
130 3.557540 5 F s 159 -3.557540 6 F s
15 1.128964 1 F px 102 1.128964 4 F px
10 -1.022941 1 F s 97 1.022941 4 F s
126 -1.021150 5 F s 155 1.021150 6 F s
Vector 50 Occ=0.000000D+00 E= 3.500428D-01
MO Center= 4.3D-07, 1.1D-08, -3.1D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.535405 5 F px 160 -1.535404 6 F px
17 -1.081576 1 F pz 104 1.081577 4 F pz
16 -0.886761 1 F py 103 0.886760 4 F py
44 0.690393 2 C px 73 -0.690391 3 C px
15 -0.653977 1 F px 102 0.653977 4 F px
Vector 51 Occ=0.000000D+00 E= 4.005774D-01
MO Center= 4.6D-08, -3.5D-07, 1.5D-07, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.719568 1 F s 101 5.719567 4 F s
130 -5.724476 5 F s 159 -5.724475 6 F s
40 3.264773 2 C px 69 -3.264773 3 C px
15 2.471250 1 F px 102 -2.471250 4 F px
133 -1.779469 5 F pz 162 1.779466 6 F pz
Vector 52 Occ=0.000000D+00 E= 4.322462D-01
MO Center= -1.5D-06, 3.0D-06, 1.4D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.645787 2 C s 68 10.645679 3 C s
35 -3.479633 2 C s 64 -3.479622 3 C s
14 -1.941597 1 F s 101 -1.941566 4 F s
130 -1.928225 5 F s 159 -1.928255 6 F s
53 -1.853697 2 C dxx 82 -1.853689 3 C dxx
Vector 53 Occ=0.000000D+00 E= 4.357367D-01
MO Center= 3.0D-06, -1.3D-06, -2.2D-06, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.113407 2 C s 72 -35.113404 3 C s
39 12.032684 2 C s 68 -12.032775 3 C s
46 -6.049693 2 C pz 75 -6.049694 3 C pz
45 -4.974290 2 C py 74 -4.974291 3 C py
44 4.521166 2 C px 73 4.521157 3 C px
Vector 54 Occ=0.000000D+00 E= 4.463330D-01
MO Center= -9.7D-07, -1.5D-08, -8.1D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.650508 2 C px 73 -1.650533 3 C px
14 1.364298 1 F s 101 1.364279 4 F s
130 -1.365497 5 F s 159 -1.365479 6 F s
40 1.063523 2 C px 69 -1.063529 3 C px
46 0.735640 2 C pz 75 -0.735606 3 C pz
Vector 55 Occ=0.000000D+00 E= 4.745787D-01
MO Center= 3.8D-07, 4.6D-07, -2.0D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.047167 2 C s 72 -27.047167 3 C s
39 -5.848235 2 C s 68 5.848235 3 C s
46 -4.461026 2 C pz 75 -4.461027 3 C pz
45 -3.668594 2 C py 74 -3.668594 3 C py
44 3.334347 2 C px 73 3.334345 3 C px
Vector 56 Occ=0.000000D+00 E= 5.071853D-01
MO Center= 3.0D-07, -3.4D-07, 2.9D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.925636 2 C py 70 0.925632 3 C py
42 -0.767271 2 C pz 71 -0.767277 3 C pz
37 -0.462359 2 C py 66 -0.462359 3 C py
38 0.379740 2 C pz 67 0.379739 3 C pz
132 -0.215395 5 F py 161 -0.215386 6 F py
Vector 57 Occ=0.000000D+00 E= 6.114079D-01
MO Center= -2.0D-08, 4.8D-06, -3.7D-06, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 29.275732 2 C s 68 -29.275729 3 C s
35 -7.237779 2 C s 64 7.237778 3 C s
14 -6.018783 1 F s 101 6.018781 4 F s
130 6.013683 5 F s 159 -6.013683 6 F s
53 -3.727750 2 C dxx 82 3.727750 3 C dxx
Vector 58 Occ=0.000000D+00 E= 6.333066D-01
MO Center= 1.7D-07, -4.0D-06, 3.5D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.112461 2 C py 70 -2.112461 3 C py
42 -1.833109 2 C pz 71 1.833110 3 C pz
132 0.534161 5 F py 161 -0.534176 6 F py
16 -0.520103 1 F py 103 0.520099 4 F py
37 -0.475659 2 C py 66 0.475659 3 C py
Vector 59 Occ=0.000000D+00 E= 6.397574D-01
MO Center= 4.1D-07, 8.7D-07, -1.1D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.399405 2 C s 68 7.399427 3 C s
42 2.267170 2 C pz 71 -2.267170 3 C pz
14 -1.955827 1 F s 41 1.951538 2 C py
70 -1.951538 3 C py 101 -1.955828 4 F s
130 -1.939716 5 F s 159 -1.939710 6 F s
Vector 60 Occ=0.000000D+00 E= 6.469592D-01
MO Center= 1.8D-07, 1.5D-06, -1.2D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.831860 2 C dxy 83 0.831858 3 C dxy
55 -0.683260 2 C dxz 84 -0.683262 3 C dxz
58 -0.306545 2 C dzz 87 -0.306431 3 C dzz
56 0.302140 2 C dyy 85 0.302253 3 C dyy
132 0.144011 5 F py 161 -0.143951 6 F py
Vector 61 Occ=0.000000D+00 E= 7.018318D-01
MO Center= 4.4D-07, -5.5D-07, 5.7D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.371118 1 F s 101 -4.371120 4 F s
130 4.370801 5 F s 159 -4.370804 6 F s
40 3.899229 2 C px 69 3.899231 3 C px
15 1.793113 1 F px 102 1.793114 4 F px
42 1.732141 2 C pz 71 1.732153 3 C pz
Vector 62 Occ=0.000000D+00 E= 7.194008D-01
MO Center= 2.3D-07, -1.6D-07, 1.4D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.617585 2 C s 68 -0.617591 3 C s
58 -0.507281 2 C dzz 87 0.507279 3 C dzz
56 0.493197 2 C dyy 85 -0.493199 3 C dyy
54 -0.490427 2 C dxy 83 0.490425 3 C dxy
42 -0.469429 2 C pz 71 -0.469412 3 C pz
Vector 63 Occ=0.000000D+00 E= 7.220405D-01
MO Center= 2.8D-07, 6.1D-07, -7.2D-07, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.190895 2 C s 68 -16.190894 3 C s
42 -9.007697 2 C pz 71 -9.007695 3 C pz
41 -7.417201 2 C py 70 -7.417204 3 C py
40 6.734409 2 C px 69 6.734411 3 C px
14 2.900074 1 F s 101 -2.900075 4 F s
Vector 64 Occ=0.000000D+00 E= 8.983760D-01
MO Center= 6.6D-08, 1.4D-07, -3.2D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.001348 2 C s 68 10.001349 3 C s
130 -3.180754 5 F s 159 -3.180753 6 F s
14 -3.119065 1 F s 101 -3.119064 4 F s
35 -2.260992 2 C s 64 -2.260993 3 C s
42 1.501288 2 C pz 71 -1.501287 3 C pz
Vector 65 Occ=0.000000D+00 E= 9.083507D-01
MO Center= 2.7D-07, 3.1D-06, -2.4D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.055359 2 C px 69 -11.055359 3 C px
14 7.775179 1 F s 101 7.775179 4 F s
130 -7.752132 5 F s 159 -7.752133 6 F s
42 4.922727 2 C pz 71 -4.922736 3 C pz
41 4.048490 2 C py 70 -4.048473 3 C py
Vector 66 Occ=0.000000D+00 E= 9.880166D-01
MO Center= 3.8D-07, -1.9D-06, 1.7D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.192844 2 C dxy 83 -1.192852 3 C dxy
55 -0.981313 2 C dxz 84 0.981301 3 C dxz
56 0.436773 2 C dyy 58 -0.438753 2 C dzz
85 -0.436800 3 C dyy 87 0.438733 3 C dzz
57 0.172186 2 C dyz 86 -0.172166 3 C dyz
Vector 67 Occ=0.000000D+00 E= 1.058463D+00
MO Center= 1.3D-07, 1.0D-07, -1.9D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.292104 2 C py 70 -1.292094 3 C py
56 -1.247846 2 C dyy 58 1.246311 2 C dzz
85 -1.247848 3 C dyy 87 1.246307 3 C dzz
54 1.131172 2 C dxy 83 1.131169 3 C dxy
42 -1.069407 2 C pz 71 1.069419 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.061673D+00
MO Center= 1.6D-07, 5.0D-07, -3.4D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.945169 2 C s 68 4.945168 3 C s
35 -2.877106 2 C s 64 -2.877106 3 C s
53 -2.137323 2 C dxx 82 -2.137323 3 C dxx
56 -1.596835 2 C dyy 85 -1.596831 3 C dyy
55 -1.565529 2 C dxz 84 -1.565539 3 C dxz
Vector 69 Occ=0.000000D+00 E= 1.110216D+00
MO Center= 2.6D-07, 4.6D-07, -3.5D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.615618 2 C px 69 3.615619 3 C px
14 2.904306 1 F s 101 -2.904307 4 F s
130 2.906250 5 F s 159 -2.906249 6 F s
10 2.514876 1 F s 97 -2.514875 4 F s
126 2.516558 5 F s 155 -2.516557 6 F s
Vector 70 Occ=0.000000D+00 E= 1.232446D+00
MO Center= -3.0D-08, 3.6D-07, 2.6D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.760597 2 C s 68 3.760594 3 C s
130 -1.559832 5 F s 159 -1.559833 6 F s
14 -1.549194 1 F s 101 -1.549193 4 F s
11 -0.936114 1 F px 98 0.936114 4 F px
42 0.729190 2 C pz 71 -0.729189 3 C pz
Vector 71 Occ=0.000000D+00 E= 1.241007D+00
MO Center= 1.2D-06, 5.2D-08, 1.1D-07, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.274212 2 C s 72 -9.274212 3 C s
39 -4.397014 2 C s 68 4.397012 3 C s
14 2.187011 1 F s 101 -2.187013 4 F s
130 -2.197760 5 F s 159 2.197762 6 F s
42 -2.071030 2 C pz 46 -2.077363 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.270346D+00
MO Center= 7.1D-08, -5.1D-07, 3.3D-07, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.694944 1 F py 99 -0.694937 4 F py
128 0.697070 5 F py 157 -0.697057 6 F py
13 -0.573430 1 F pz 100 0.573439 4 F pz
129 -0.571635 5 F pz 158 0.571651 6 F pz
16 -0.337512 1 F py 103 0.337504 4 F py
Vector 73 Occ=0.000000D+00 E= 1.279643D+00
MO Center= 5.0D-07, 8.2D-07, -6.1D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.979614 5 F s 155 -2.979617 6 F s
10 2.947244 1 F s 97 -2.947244 4 F s
14 -2.303834 1 F s 101 2.303835 4 F s
130 -2.309418 5 F s 159 2.309417 6 F s
122 -0.973693 5 F s 151 0.973693 6 F s
Vector 74 Occ=0.000000D+00 E= 1.291008D+00
MO Center= -5.3D-06, -1.9D-06, -2.3D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.208916 2 C dxx 82 2.208921 3 C dxx
57 -2.168246 2 C dyz 86 -2.168257 3 C dyz
40 -1.973233 2 C px 55 -1.970874 2 C dxz
69 1.973259 3 C px 84 -1.970863 3 C dxz
10 -1.899610 1 F s 97 -1.899639 4 F s
Vector 75 Occ=0.000000D+00 E= 1.298002D+00
MO Center= 5.6D-06, 3.1D-06, 2.9D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.361585 2 C s 72 -20.361584 3 C s
39 11.318064 2 C s 68 -11.318075 3 C s
42 -4.083157 2 C pz 71 -4.083161 3 C pz
41 -3.357412 2 C py 46 -3.358979 2 C pz
70 -3.357414 3 C py 75 -3.358985 3 C pz
Vector 76 Occ=0.000000D+00 E= 1.313061D+00
MO Center= 3.4D-07, -3.1D-07, -7.6D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.774887 2 C s 68 8.774867 3 C s
10 -2.835236 1 F s 97 -2.835239 4 F s
126 -2.843507 5 F s 155 -2.843502 6 F s
56 -1.826205 2 C dyy 85 -1.826204 3 C dyy
58 -1.798828 2 C dzz 87 -1.798827 3 C dzz
Vector 77 Occ=0.000000D+00 E= 1.319381D+00
MO Center= 1.1D-07, -1.3D-07, -3.3D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -0.810397 5 F py 157 -0.810398 6 F py
12 0.804455 1 F py 99 0.804456 4 F py
129 0.666642 5 F pz 158 0.666641 6 F pz
13 -0.662733 1 F pz 100 -0.662731 4 F pz
54 0.576296 2 C dxy 83 -0.576296 3 C dxy
Vector 78 Occ=0.000000D+00 E= 1.333046D+00
MO Center= 3.6D-07, 3.0D-08, -1.4D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.767248 1 F py 99 0.767249 4 F py
128 0.760360 5 F py 157 0.760358 6 F py
13 -0.630510 1 F pz 100 -0.630509 4 F pz
129 -0.627006 5 F pz 158 -0.627009 6 F pz
16 -0.506288 1 F py 103 -0.506289 4 F py
Vector 79 Occ=0.000000D+00 E= 1.354059D+00
MO Center= -2.6D-06, -5.2D-07, -1.4D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.043339 2 C s 68 -22.043340 3 C s
43 -7.538016 2 C s 72 7.538016 3 C s
35 -6.494552 2 C s 64 6.494552 3 C s
56 -4.443491 2 C dyy 85 4.443485 3 C dyy
58 -4.405134 2 C dzz 87 4.405124 3 C dzz
Vector 80 Occ=0.000000D+00 E= 1.354980D+00
MO Center= 2.7D-06, 1.4D-06, 7.7D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.888702 1 F s 97 3.888684 4 F s
126 -3.880199 5 F s 155 -3.880181 6 F s
44 -1.754956 2 C px 73 1.754939 3 C px
40 1.513657 2 C px 69 -1.513639 3 C px
14 -1.501220 1 F s 101 -1.501180 4 F s
Vector 81 Occ=0.000000D+00 E= 1.374662D+00
MO Center= 2.4D-07, 4.4D-07, -2.1D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.051692 2 C py 74 -1.051692 3 C py
46 -0.865686 2 C pz 75 0.865686 3 C pz
12 0.774611 1 F py 99 -0.774614 4 F py
128 -0.771954 5 F py 157 0.771956 6 F py
13 -0.636476 1 F pz 100 0.636472 4 F pz
Vector 82 Occ=0.000000D+00 E= 1.390978D+00
MO Center= -7.3D-07, 1.7D-07, -7.1D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.049105 2 C px 69 -4.049102 3 C px
10 2.841160 1 F s 97 2.841148 4 F s
126 -2.764888 5 F s 155 -2.764875 6 F s
130 -1.934263 5 F s 159 -1.934270 6 F s
14 1.876545 1 F s 101 1.876551 4 F s
Vector 83 Occ=0.000000D+00 E= 1.393596D+00
MO Center= 2.4D-07, -1.2D-06, -1.6D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.200522 2 C s 68 3.200520 3 C s
58 -1.276834 2 C dzz 87 -1.276837 3 C dzz
56 -1.173170 2 C dyy 85 -1.173173 3 C dyy
127 1.008982 5 F px 156 -1.008979 6 F px
13 0.903124 1 F pz 100 -0.903125 4 F pz
Vector 84 Occ=0.000000D+00 E= 1.407182D+00
MO Center= -7.2D-07, 3.7D-07, 8.6D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.591093 2 C s 68 -13.591098 3 C s
10 -3.759554 1 F s 97 3.759558 4 F s
126 3.734598 5 F s 155 -3.734604 6 F s
57 2.560725 2 C dyz 86 -2.560722 3 C dyz
43 -2.336870 2 C s 72 2.336870 3 C s
Vector 85 Occ=0.000000D+00 E= 1.410966D+00
MO Center= 1.0D-06, 2.8D-07, -1.2D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.117167 2 C px 69 1.117167 3 C px
126 1.089300 5 F s 155 -1.089298 6 F s
10 1.008093 1 F s 97 -1.008091 4 F s
131 0.904060 5 F px 160 0.904060 6 F px
127 -0.865026 5 F px 156 -0.865026 6 F px
Vector 86 Occ=0.000000D+00 E= 1.473850D+00
MO Center= 6.1D-07, 3.8D-07, 1.3D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.662767 1 F s 97 -1.662768 4 F s
126 1.665063 5 F s 155 -1.665066 6 F s
11 0.948080 1 F px 98 0.948081 4 F px
129 0.781151 5 F pz 158 0.781152 6 F pz
128 0.642519 5 F py 157 0.642520 6 F py
Vector 87 Occ=0.000000D+00 E= 1.498616D+00
MO Center= 4.5D-07, 3.3D-07, -5.2D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.166751 2 C s 72 -10.166751 3 C s
42 7.224295 2 C pz 71 7.224293 3 C pz
41 5.940276 2 C py 70 5.940275 3 C py
39 -5.637996 2 C s 68 5.637993 3 C s
40 -5.397571 2 C px 69 -5.397568 3 C px
Vector 88 Occ=0.000000D+00 E= 1.519949D+00
MO Center= -1.0D-07, 1.9D-07, -3.7D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.737810 1 F s 97 3.737808 4 F s
126 3.734927 5 F s 155 3.734927 6 F s
53 -1.688309 2 C dxx 82 -1.688305 3 C dxx
11 1.589116 1 F px 98 -1.589116 4 F px
39 1.312945 2 C s 68 1.312959 3 C s
Vector 89 Occ=0.000000D+00 E= 1.736871D+00
MO Center= 2.6D-06, 1.5D-06, 4.6D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.657635 2 C s 68 -10.657636 3 C s
43 5.340830 2 C s 72 -5.340830 3 C s
53 -5.309064 2 C dxx 82 5.309056 3 C dxx
35 -5.192485 2 C s 64 5.192485 3 C s
10 4.024013 1 F s 97 -4.024033 4 F s
Vector 90 Occ=0.000000D+00 E= 1.751639D+00
MO Center= -2.1D-06, -3.1D-07, -1.5D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.570878 2 C px 69 -4.570884 3 C px
10 2.092907 1 F s 97 2.092874 4 F s
126 -2.093517 5 F s 155 -2.093483 6 F s
42 2.038053 2 C pz 71 -2.038048 3 C pz
14 1.815680 1 F s 101 1.815704 4 F s
Vector 91 Occ=0.000000D+00 E= 1.936621D+00
MO Center= -1.2D-06, 1.3D-06, 1.2D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.662304 5 F dxy 170 0.662305 6 F dxy
142 -0.544659 5 F dxz 171 -0.544659 6 F dxz
25 0.370962 1 F dxy 112 0.370962 4 F dxy
27 0.349315 1 F dyy 29 -0.349484 1 F dzz
114 0.349314 4 F dyy 116 -0.349482 4 F dzz
Vector 92 Occ=0.000000D+00 E= 1.940687D+00
MO Center= 1.2D-06, -1.2D-06, -1.7D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.664424 5 F dxy 170 -0.664423 6 F dxy
142 -0.546300 5 F dxz 171 0.546299 6 F dxz
27 -0.387117 1 F dyy 29 0.387097 1 F dzz
114 0.387117 4 F dyy 116 -0.387098 4 F dzz
25 -0.257367 1 F dxy 112 0.257370 4 F dxy
Vector 93 Occ=0.000000D+00 E= 1.949715D+00
MO Center= 5.8D-07, 2.1D-07, -1.1D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.383673 1 F dyy 29 -0.383641 1 F dzz
114 -0.383673 4 F dyy 116 0.383641 4 F dzz
141 0.372678 5 F dxy 170 -0.372678 6 F dxy
143 -0.341505 5 F dyy 145 0.341545 5 F dzz
172 0.341504 6 F dyy 174 -0.341546 6 F dzz
Vector 94 Occ=0.000000D+00 E= 2.000393D+00
MO Center= 2.5D-07, 1.4D-07, -1.7D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.748153 1 F dyz 115 -0.748156 4 F dyz
144 0.482975 5 F dyz 173 -0.482979 6 F dyz
140 0.376211 5 F dxx 169 -0.376211 6 F dxx
36 0.318387 2 C px 65 0.318387 3 C px
143 -0.222639 5 F dyy 172 0.222628 6 F dyy
Vector 95 Occ=0.000000D+00 E= 2.004142D+00
MO Center= 1.3D-07, 1.8D-07, -2.1D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.621072 2 C py 70 -0.621077 3 C py
42 -0.510775 2 C pz 71 0.510769 3 C pz
25 -0.408132 1 F dxy 112 -0.408136 4 F dxy
143 0.379221 5 F dyy 145 -0.379235 5 F dzz
172 0.379228 6 F dyy 174 -0.379231 6 F dzz
Vector 96 Occ=0.000000D+00 E= 2.142281D+00
MO Center= 3.7D-07, 4.6D-07, -1.6D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.670444 2 C px 69 -4.670446 3 C px
14 2.194498 1 F s 101 2.194500 4 F s
130 -2.196399 5 F s 159 -2.196401 6 F s
10 2.091700 1 F s 42 2.083581 2 C pz
71 -2.083583 3 C pz 97 2.091698 4 F s
Vector 97 Occ=0.000000D+00 E= 2.203182D+00
MO Center= 3.6D-06, 1.6D-06, -2.6D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.754914 2 C s 68 1.754926 3 C s
10 0.866228 1 F s 97 0.866237 4 F s
126 0.868572 5 F s 155 0.868571 6 F s
28 0.783029 1 F dyz 115 0.783034 4 F dyz
53 -0.759156 2 C dxx 82 -0.759163 3 C dxx
Vector 98 Occ=0.000000D+00 E= 2.203362D+00
MO Center= -1.3D-06, 1.4D-06, 1.5D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.619155 2 C s 68 -4.619151 3 C s
53 -2.931542 2 C dxx 82 2.931542 3 C dxx
35 -2.880633 2 C s 64 2.880633 3 C s
10 2.055845 1 F s 58 -2.065366 2 C dzz
87 2.065381 3 C dzz 97 -2.055845 4 F s
Vector 99 Occ=0.000000D+00 E= 2.209493D+00
MO Center= -4.5D-07, -2.0D-06, 1.1D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.546683 1 F dxy 112 -0.546689 4 F dxy
141 0.477844 5 F dxy 170 -0.477855 6 F dxy
26 -0.446097 1 F dxz 113 0.446087 4 F dxz
142 -0.392286 5 F dxz 171 0.392273 6 F dxz
33 -0.376018 2 C py 62 -0.376018 3 C py
Vector 100 Occ=0.000000D+00 E= 2.215110D+00
MO Center= -1.7D-06, 3.9D-06, -5.0D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.720113 5 F s 155 -0.720105 6 F s
10 0.716224 1 F s 97 -0.716218 4 F s
40 0.701138 2 C px 69 0.701142 3 C px
26 -0.663451 1 F dxz 113 0.663420 4 F dxz
25 -0.542653 1 F dxy 112 0.542688 4 F dxy
Vector 101 Occ=0.000000D+00 E= 2.219242D+00
MO Center= 8.7D-07, -4.2D-06, 3.9D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.606413 1 F dxy 112 0.606378 4 F dxy
54 0.559484 2 C dxy 83 0.559496 3 C dxy
26 -0.498731 1 F dxz 113 -0.498777 4 F dxz
55 -0.459970 2 C dxz 84 -0.459956 3 C dxz
143 0.457599 5 F dyy 145 -0.457899 5 F dzz
Vector 102 Occ=0.000000D+00 E= 2.489876D+00
MO Center= 1.2D-07, 2.3D-07, -2.7D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.888817 2 C dyy 58 -0.889010 2 C dzz
85 0.888819 3 C dyy 87 -0.889008 3 C dzz
54 -0.807885 2 C dxy 83 -0.807878 3 C dxy
141 0.708144 5 F dxy 170 0.708146 6 F dxy
55 0.664558 2 C dxz 84 0.664565 3 C dxz
Vector 103 Occ=0.000000D+00 E= 2.536312D+00
MO Center= -1.7D-07, 8.6D-08, -4.6D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.796169 2 C px 69 1.796169 3 C px
10 1.574997 1 F s 97 -1.574997 4 F s
126 1.577509 5 F s 155 -1.577508 6 F s
14 1.488146 1 F s 101 -1.488145 4 F s
130 1.487162 5 F s 159 -1.487162 6 F s
Vector 104 Occ=0.000000D+00 E= 2.665697D+00
MO Center= 8.8D-08, 1.7D-06, -1.5D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.787244 2 C px 69 -3.787244 3 C px
14 2.238769 1 F s 101 2.238769 4 F s
130 -2.239412 5 F s 159 -2.239412 6 F s
42 1.689591 2 C pz 71 -1.689593 3 C pz
10 1.515904 1 F s 97 1.515903 4 F s
Vector 105 Occ=0.000000D+00 E= 2.673890D+00
MO Center= 4.3D-07, -1.2D-06, 1.2D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.400782 2 C dxy 83 -1.400786 3 C dxy
55 -1.151859 2 C dxz 84 1.151855 3 C dxz
25 0.772298 1 F dxy 112 -0.772294 4 F dxy
26 -0.635051 1 F dxz 113 0.635057 4 F dxz
143 -0.517264 5 F dyy 145 0.517193 5 F dzz
Vector 106 Occ=0.000000D+00 E= 2.765869D+00
MO Center= 2.6D-07, 6.9D-08, -1.4D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.842611 2 C py 66 0.842611 3 C py
38 -0.692772 2 C pz 67 -0.692772 3 C pz
33 -0.582739 2 C py 62 -0.582740 3 C py
34 0.479163 2 C pz 63 0.479162 3 C pz
25 -0.404613 1 F dxy 112 0.404614 4 F dxy
Vector 107 Occ=0.000000D+00 E= 2.771341D+00
MO Center= 4.5D-07, 5.8D-07, -2.9D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.814715 2 C s 68 2.814715 3 C s
10 -2.113088 1 F s 97 -2.113089 4 F s
126 -2.112057 5 F s 155 -2.112058 6 F s
11 -1.129883 1 F px 98 1.129884 4 F px
42 1.116518 2 C pz 71 -1.116518 3 C pz
Vector 108 Occ=0.000000D+00 E= 2.915007D+00
MO Center= 1.6D-07, 2.2D-07, -2.2D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.085669 2 C py 66 -1.085669 3 C py
38 -0.892792 2 C pz 67 0.892792 3 C pz
33 -0.708713 2 C py 62 0.708713 3 C py
41 -0.630976 2 C py 70 0.630979 3 C py
34 0.582814 2 C pz 63 -0.582813 3 C pz
Vector 109 Occ=0.000000D+00 E= 3.031048D+00
MO Center= 2.3D-07, 3.1D-07, -5.6D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.836733 2 C s 68 1.836733 3 C s
55 0.708963 2 C dxz 84 0.708968 3 C dxz
58 -0.692358 2 C dzz 87 -0.692355 3 C dzz
26 0.668777 1 F dxz 113 0.668778 4 F dxz
56 -0.653594 2 C dyy 85 -0.653596 3 C dyy
Vector 110 Occ=0.000000D+00 E= 3.047013D+00
MO Center= 4.2D-07, 1.7D-07, -1.4D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.042123 1 F s 97 -4.042125 4 F s
126 -4.041862 5 F s 155 4.041863 6 F s
35 -3.981563 2 C s 64 3.981563 3 C s
53 -3.095161 2 C dxx 82 3.095163 3 C dxx
57 -3.014920 2 C dyz 86 3.014919 3 C dyz
Vector 111 Occ=0.000000D+00 E= 3.067670D+00
MO Center= 2.3D-07, 4.1D-07, -3.2D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -0.550158 2 C dyy 52 0.550308 2 C dzz
79 0.550158 3 C dyy 81 -0.550309 3 C dzz
48 0.500246 2 C dxy 77 -0.500243 3 C dxy
49 -0.411555 2 C dxz 78 0.411557 3 C dxz
37 -0.293376 2 C py 66 -0.293378 3 C py
Vector 112 Occ=0.000000D+00 E= 3.097762D+00
MO Center= -3.6D-09, 6.3D-07, -1.5D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.237607 2 C s 68 3.237602 3 C s
55 -2.268938 2 C dxz 84 -2.268941 3 C dxz
35 -1.872645 2 C s 57 1.881646 2 C dyz
86 1.881649 3 C dyz 54 -1.865788 2 C dxy
64 -1.872642 3 C s 83 -1.865779 3 C dxy
Vector 113 Occ=0.000000D+00 E= 3.136027D+00
MO Center= 1.0D-06, 1.6D-07, -2.2D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.689577 2 C s 72 -7.689577 3 C s
10 4.304269 1 F s 97 -4.304267 4 F s
126 -4.303708 5 F s 155 4.303707 6 F s
53 -3.993858 2 C dxx 82 3.993857 3 C dxx
39 3.723833 2 C s 68 -3.723836 3 C s
Vector 114 Occ=0.000000D+00 E= 3.197915D+00
MO Center= 6.2D-08, 2.5D-07, -4.0D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.380621 2 C dxx 82 4.380627 3 C dxx
57 -4.296865 2 C dyz 86 -4.296861 3 C dyz
55 -3.909139 2 C dxz 84 -3.909133 3 C dxz
54 -3.214610 2 C dxy 83 -3.214614 3 C dxy
10 -3.062919 1 F s 97 -3.062924 4 F s
Vector 115 Occ=0.000000D+00 E= 3.226910D+00
MO Center= 2.9D-07, 3.3D-07, -3.0D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.920094 2 C dxy 77 0.920094 3 C dxy
49 -0.756221 2 C dxz 78 -0.756220 3 C dxz
54 -0.385404 2 C dxy 83 -0.385397 3 C dxy
50 0.337060 2 C dyy 52 -0.337395 2 C dzz
79 0.337059 3 C dyy 81 -0.337396 3 C dzz
Vector 116 Occ=0.000000D+00 E= 3.247041D+00
MO Center= 3.9D-07, 3.4D-07, -2.7D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.669972 2 C s 68 1.669974 3 C s
57 0.824754 2 C dyz 86 0.824754 3 C dyz
51 -0.662983 2 C dyz 80 -0.662983 3 C dyz
38 0.652543 2 C pz 67 -0.652543 3 C pz
37 0.536635 2 C py 66 -0.536636 3 C py
Vector 117 Occ=0.000000D+00 E= 3.317682D+00
MO Center= -5.0D-08, 4.2D-07, -3.6D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.746366 2 C px 65 1.746366 3 C px
10 1.314681 1 F s 97 -1.314682 4 F s
126 1.317072 5 F s 155 -1.317073 6 F s
53 -1.099032 2 C dxx 82 1.099032 3 C dxx
57 1.079660 2 C dyz 86 -1.079657 3 C dyz
Vector 118 Occ=0.000000D+00 E= 3.357140D+00
MO Center= 2.3D-07, 3.9D-07, -2.5D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.969319 2 C dxy 77 -0.969318 3 C dxy
54 -0.903761 2 C dxy 83 0.903759 3 C dxy
49 -0.797063 2 C dxz 78 0.797063 3 C dxz
55 0.742833 2 C dxz 84 -0.742835 3 C dxz
50 0.355539 2 C dyy 52 -0.355577 2 C dzz
Vector 119 Occ=0.000000D+00 E= 3.462062D+00
MO Center= 1.2D-07, 2.0D-07, -3.1D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.841465 2 C px 69 -1.841466 3 C px
36 -1.647105 2 C px 65 1.647105 3 C px
53 1.425677 2 C dxx 82 1.425674 3 C dxx
57 -1.398959 2 C dyz 86 -1.398961 3 C dyz
14 1.315066 1 F s 101 1.315067 4 F s
Vector 120 Occ=0.000000D+00 E= 3.571069D+00
MO Center= 2.6D-07, 3.6D-07, -2.8D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.652272 2 C dyy 58 0.651958 2 C dzz
85 -0.652273 3 C dyy 87 0.651956 3 C dzz
41 0.642038 2 C py 70 -0.642035 3 C py
50 0.627242 2 C dyy 52 -0.627202 2 C dzz
79 0.627243 3 C dyy 81 -0.627201 3 C dzz
Vector 121 Occ=0.000000D+00 E= 3.644432D+00
MO Center= 2.0D-07, 4.4D-07, -2.7D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.481912 2 C pz 71 -4.481912 3 C pz
43 4.402934 2 C s 72 -4.402934 3 C s
39 4.172695 2 C s 68 -4.172694 3 C s
41 -3.685286 2 C py 70 -3.685287 3 C py
40 3.350029 2 C px 69 3.350028 3 C px
Vector 122 Occ=0.000000D+00 E= 3.733904D+00
MO Center= 1.8D-07, 2.6D-07, -3.5D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.419791 2 C s 68 -8.419791 3 C s
35 -2.175380 2 C s 64 2.175380 3 C s
43 1.949799 2 C s 72 -1.949799 3 C s
10 1.697745 1 F s 97 -1.697744 4 F s
126 -1.701274 5 F s 155 1.701273 6 F s
Vector 123 Occ=0.000000D+00 E= 3.764725D+00
MO Center= -2.0D-08, 1.7D-07, -3.6D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.698167 1 F s 97 3.698166 4 F s
126 3.698319 5 F s 155 3.698318 6 F s
39 2.456522 2 C s 68 2.456524 3 C s
35 -2.210323 2 C s 64 -2.210321 3 C s
11 1.548777 1 F px 98 -1.548778 4 F px
Vector 124 Occ=0.000000D+00 E= 3.873972D+00
MO Center= 4.2D-07, 3.0D-07, -1.3D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.365151 1 F s 97 -3.365152 4 F s
126 3.364406 5 F s 155 -3.364408 6 F s
27 -1.080678 1 F dyy 114 1.080679 4 F dyy
14 -1.069563 1 F s 29 -1.065821 1 F dzz
101 1.069564 4 F s 116 1.065821 4 F dzz
Vector 125 Occ=0.000000D+00 E= 4.090607D+00
MO Center= 4.2D-07, 2.4D-07, -2.2D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.821778 1 F s 97 4.821780 4 F s
126 -4.833620 5 F s 155 -4.833621 6 F s
40 3.545214 2 C px 69 -3.545215 3 C px
42 1.582091 2 C pz 71 -1.582092 3 C pz
27 -1.303123 1 F dyy 29 -1.298674 1 F dzz
Vector 126 Occ=0.000000D+00 E= 4.127275D+00
MO Center= 5.0D-07, 3.5D-07, 1.0D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.354745 1 F s 97 3.354745 4 F s
126 3.337355 5 F s 155 3.337356 6 F s
39 -1.926987 2 C s 68 -1.926985 3 C s
24 -1.125678 1 F dxx 111 -1.125678 4 F dxx
145 -1.018617 5 F dzz 174 -1.018617 6 F dzz
Vector 127 Occ=0.000000D+00 E= 4.175500D+00
MO Center= -1.8D-07, 1.7D-07, -2.6D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.554470 5 F s 155 -1.554469 6 F s
10 1.321781 1 F s 97 -1.321779 4 F s
24 -1.073093 1 F dxx 111 1.073092 4 F dxx
36 -0.995576 2 C px 65 -0.995576 3 C px
145 -0.843669 5 F dzz 174 0.843669 6 F dzz
Vector 128 Occ=0.000000D+00 E= 4.178075D+00
MO Center= 4.0D-08, -5.4D-08, -3.5D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.652519 2 C s 72 -8.652519 3 C s
10 4.096215 1 F s 97 -4.096214 4 F s
126 -4.012923 5 F s 155 4.012921 6 F s
39 -1.569346 2 C s 68 1.569346 3 C s
14 -1.512252 1 F s 101 1.512252 4 F s
Vector 129 Occ=0.000000D+00 E= 4.409451D+00
MO Center= 2.8D-07, 2.4D-07, -2.4D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.524438 1 F s 97 1.524438 4 F s
126 -1.522690 5 F s 155 -1.522690 6 F s
36 -1.238455 2 C px 65 1.238455 3 C px
53 -1.173158 2 C dxx 82 -1.173159 3 C dxx
14 -1.156747 1 F s 101 -1.156747 4 F s
Vector 130 Occ=0.000000D+00 E= 4.678582D+00
MO Center= 1.8D-07, 3.1D-07, -2.7D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.383253 2 C s 68 -3.383253 3 C s
35 -2.095588 2 C s 64 2.095588 3 C s
38 2.056273 2 C pz 67 2.056273 3 C pz
37 1.690822 2 C py 66 1.690822 3 C py
43 -1.677958 2 C s 72 1.677958 3 C s
Vector 131 Occ=0.000000D+00 E= 6.227277D+00
MO Center= 7.7D-09, 1.8D-07, -6.6D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.587917 1 F py 95 -0.587917 4 F py
124 0.588991 5 F py 153 -0.588990 6 F py
4 -0.485770 1 F py 91 0.485770 4 F py
120 -0.486635 5 F py 149 0.486634 6 F py
9 -0.483296 1 F pz 96 0.483296 4 F pz
Vector 132 Occ=0.000000D+00 E= 6.250827D+00
MO Center= 3.2D-07, 6.0D-08, -2.8D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.603654 5 F py 153 -0.603654 6 F py
8 0.584689 1 F py 95 0.584690 4 F py
120 0.494215 5 F py 125 0.496501 5 F pz
149 0.494214 6 F py 154 0.496502 6 F pz
4 -0.478731 1 F py 9 -0.480939 1 F pz
Vector 133 Occ=0.000000D+00 E= 6.254930D+00
MO Center= 3.0D-07, 1.1D-07, -1.3D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.606197 1 F py 95 0.606197 4 F py
124 0.587185 5 F py 153 0.587184 6 F py
9 -0.498284 1 F pz 96 -0.498284 4 F pz
4 -0.495004 1 F py 91 -0.495004 4 F py
125 -0.482946 5 F pz 154 -0.482947 6 F pz
Vector 134 Occ=0.000000D+00 E= 6.291802D+00
MO Center= 1.2D-07, 1.3D-07, -1.7D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.601292 1 F py 95 -0.601295 4 F py
124 -0.601972 5 F py 153 0.601972 6 F py
9 -0.499805 1 F pz 96 0.499802 4 F pz
125 0.496600 5 F pz 154 -0.496600 6 F pz
4 -0.486079 1 F py 91 0.486080 4 F py
Vector 135 Occ=0.000000D+00 E= 6.295387D+00
MO Center= -7.9D-07, -2.2D-07, -5.9D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.753566 5 F px 152 -0.753566 6 F px
39 0.682562 2 C s 68 0.682562 3 C s
119 -0.611796 5 F px 148 0.611795 6 F px
9 0.577532 1 F pz 96 -0.577533 4 F pz
127 -0.497546 5 F px 156 0.497546 6 F px
Vector 136 Occ=0.000000D+00 E= 6.327969D+00
MO Center= 1.1D-06, 4.7D-07, 2.4D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.733209 5 F px 152 0.733210 6 F px
9 0.606817 1 F pz 96 0.606820 4 F pz
119 -0.584460 5 F px 148 -0.584461 6 F px
127 -0.531469 5 F px 156 -0.531469 6 F px
8 0.498962 1 F py 95 0.498959 4 F py
Vector 137 Occ=0.000000D+00 E= 6.361086D+00
MO Center= 3.6D-06, 1.3D-06, 1.3D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.706906 5 F px 152 -0.706909 6 F px
9 -0.609874 1 F pz 96 0.609876 4 F pz
40 -0.564120 2 C px 69 0.564115 3 C px
119 -0.557754 5 F px 148 0.557756 6 F px
8 -0.501340 1 F py 95 0.501342 4 F py
Vector 138 Occ=0.000000D+00 E= 6.387219D+00
MO Center= -3.1D-06, -1.1D-06, -1.7D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.159384 2 C s 72 -5.159384 3 C s
42 1.623776 2 C pz 71 1.623775 3 C pz
41 1.335180 2 C py 70 1.335180 3 C py
40 -1.212729 2 C px 69 -1.212730 3 C px
14 -1.118756 1 F s 101 1.118757 4 F s
Vector 139 Occ=0.000000D+00 E= 6.448594D+00
MO Center= 1.5D-07, 8.0D-08, -2.6D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.909030 2 C s 68 -0.909029 3 C s
10 0.850165 1 F s 97 0.850165 4 F s
126 0.849985 5 F s 155 0.849985 6 F s
7 -0.772039 1 F px 94 0.772039 4 F px
11 0.686209 1 F px 98 -0.686209 4 F px
Vector 140 Occ=0.000000D+00 E= 6.733048D+00
MO Center= -1.3D-07, 1.2D-07, -3.0D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.110748 2 C pz 67 1.110747 3 C pz
55 1.085741 2 C dxz 84 -1.085741 3 C dxz
43 -0.983684 2 C s 72 0.983684 3 C s
37 0.913335 2 C py 66 0.913335 3 C py
54 0.892778 2 C dxy 83 -0.892777 3 C dxy
Vector 141 Occ=0.000000D+00 E= 6.822882D+00
MO Center= 4.4D-07, 1.1D-07, -2.9D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.858913 1 F px 94 0.858913 4 F px
36 0.673666 2 C px 65 0.673667 3 C px
3 -0.620697 1 F px 90 -0.620697 4 F px
125 0.617231 5 F pz 154 0.617230 6 F pz
124 0.507505 5 F py 153 0.507506 6 F py
Vector 142 Occ=0.000000D+00 E= 6.988119D+00
MO Center= 3.4D-07, 4.2D-07, 3.5D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.683741 2 C px 69 -2.683742 3 C px
14 1.532814 1 F s 101 1.532815 4 F s
130 -1.532727 5 F s 159 -1.532727 6 F s
42 1.196718 2 C pz 71 -1.196719 3 C pz
41 0.984040 2 C py 70 -0.984037 3 C py
Vector 143 Occ=0.000000D+00 E= 8.474466D+00
MO Center= 2.3D-07, 3.8D-07, -3.0D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.670854 2 C s 64 4.670854 3 C s
39 4.210254 2 C s 68 4.210254 3 C s
47 -2.227256 2 C dxx 76 -2.227256 3 C dxx
50 -2.190660 2 C dyy 52 -2.190659 2 C dzz
79 -2.190660 3 C dyy 81 -2.190659 3 C dzz
Vector 144 Occ=0.000000D+00 E= 8.852583D+00
MO Center= 2.6D-07, 3.9D-07, -3.0D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.652989 2 C s 68 -8.652989 3 C s
35 3.564676 2 C s 64 -3.564676 3 C s
53 -2.651787 2 C dxx 82 2.651787 3 C dxx
58 -2.437675 2 C dzz 87 2.437675 3 C dzz
56 -2.418419 2 C dyy 85 2.418419 3 C dyy
Vector 145 Occ=0.000000D+00 E= 8.978010D+00
MO Center= -4.8D-07, 7.7D-07, 6.2D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.743756 5 F dxy 164 -0.743757 6 F dxy
136 -0.611536 5 F dxz 165 0.611536 6 F dxz
21 -0.447693 1 F dyy 23 0.447688 1 F dzz
108 0.447692 4 F dyy 110 -0.447688 4 F dzz
141 -0.348104 5 F dxy 170 0.348104 6 F dxy
Vector 146 Occ=0.000000D+00 E= 8.985483D+00
MO Center= 1.3D-06, -3.4D-07, -7.3D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.747620 5 F dxy 164 0.747620 6 F dxy
136 -0.614742 5 F dxz 165 -0.614741 6 F dxz
21 0.441409 1 F dyy 23 -0.441403 1 F dzz
108 0.441409 4 F dyy 110 -0.441404 4 F dzz
141 -0.352082 5 F dxy 170 -0.352082 6 F dxy
Vector 147 Occ=0.000000D+00 E= 8.997015D+00
MO Center= -2.9D-07, -8.5D-08, -4.0D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.507261 5 F dxy 164 -0.507261 6 F dxy
21 0.458972 1 F dyy 23 -0.458971 1 F dzz
108 -0.458972 4 F dyy 110 0.458970 4 F dzz
136 -0.417135 5 F dxz 165 0.417134 6 F dxz
137 -0.352172 5 F dyy 139 0.352152 5 F dzz
Vector 148 Occ=0.000000D+00 E= 9.051743D+00
MO Center= 1.8D-07, 1.6D-07, -1.5D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.425515 1 F dyy 23 -0.425522 1 F dzz
108 0.425517 4 F dyy 110 -0.425522 4 F dzz
137 0.407001 5 F dyy 139 -0.406973 5 F dzz
166 0.407000 6 F dyy 168 -0.406972 6 F dzz
135 -0.402415 5 F dxy 164 -0.402418 6 F dxy
Vector 149 Occ=0.000000D+00 E= 9.063026D+00
MO Center= -3.4D-08, 9.4D-07, 8.1D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.854047 1 F dyz 109 -0.854047 4 F dyz
134 0.503327 5 F dxx 163 -0.503327 6 F dxx
28 -0.426582 1 F dyz 115 0.426582 4 F dyz
138 0.405056 5 F dyz 167 -0.405057 6 F dyz
20 0.329995 1 F dxz 107 -0.329998 4 F dxz
Vector 150 Occ=0.000000D+00 E= 9.080122D+00
MO Center= 9.1D-10, -8.0D-08, -3.5D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.959184 1 F dyz 109 -0.959184 4 F dyz
39 -0.896993 2 C s 68 0.896993 3 C s
53 0.650016 2 C dxx 82 -0.650016 3 C dxx
35 0.643358 2 C s 64 -0.643358 3 C s
138 -0.529665 5 F dyz 167 0.529663 6 F dyz
Vector 151 Occ=0.000000D+00 E= 9.084795D+00
MO Center= 9.6D-07, -4.8D-07, -9.2D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.912047 2 C px 69 -0.912047 3 C px
22 0.869678 1 F dyz 109 0.869678 4 F dyz
10 0.570550 1 F s 97 0.570550 4 F s
126 -0.568935 5 F s 155 -0.568935 6 F s
134 -0.493269 5 F dxx 163 -0.493269 6 F dxx
Vector 152 Occ=0.000000D+00 E= 9.110682D+00
MO Center= 3.3D-07, 2.7D-07, 1.5D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.943980 1 F dyz 109 0.943980 4 F dyz
35 -0.738026 2 C s 64 -0.738026 3 C s
138 0.524024 5 F dyz 167 0.524024 6 F dyz
28 -0.492467 1 F dyz 115 -0.492467 4 F dyz
39 -0.476792 2 C s 68 -0.476792 3 C s
Vector 153 Occ=0.000000D+00 E= 9.155277D+00
MO Center= -3.5D-08, 6.1D-08, -4.1D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.705101 1 F dxy 106 0.705106 4 F dxy
20 -0.579782 1 F dxz 107 -0.579775 4 F dxz
137 0.480317 5 F dyy 139 -0.480351 5 F dzz
166 0.480315 6 F dyy 168 -0.480355 6 F dzz
25 -0.389467 1 F dxy 112 -0.389470 4 F dxy
Vector 154 Occ=0.000000D+00 E= 9.170773D+00
MO Center= -3.3D-07, -2.3D-07, -4.0D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.682957 1 F dxz 107 -0.682965 4 F dxz
138 -0.615768 5 F dyz 167 0.615769 6 F dyz
19 0.561830 1 F dxy 106 -0.561820 4 F dxy
136 0.507441 5 F dxz 165 -0.507441 6 F dxz
22 -0.423358 1 F dyz 109 0.423356 4 F dyz
Vector 155 Occ=0.000000D+00 E= 9.218777D+00
MO Center= 2.5D-07, 3.7D-07, 1.4D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.731400 1 F dxy 106 -0.731402 4 F dxy
20 -0.601714 1 F dxz 107 0.601711 4 F dxz
135 0.563104 5 F dxy 164 -0.563102 6 F dxy
136 -0.463225 5 F dxz 165 0.463227 6 F dxz
25 -0.425268 1 F dxy 112 0.425269 4 F dxy
Vector 156 Occ=0.000000D+00 E= 9.268794D+00
MO Center= 1.2D-07, -1.2D-07, -4.7D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.681115 1 F dxy 106 0.681116 4 F dxy
135 -0.649580 5 F dxy 164 -0.649578 6 F dxy
20 -0.560064 1 F dxz 107 -0.560063 4 F dxz
136 0.534101 5 F dxz 165 0.534103 6 F dxz
25 -0.411612 1 F dxy 112 -0.411613 4 F dxy
Vector 157 Occ=0.000000D+00 E= 9.357362D+00
MO Center= 4.2D-07, 3.0D-07, 3.9D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.728274 1 F dxy 106 -0.728277 4 F dxy
20 -0.598765 1 F dxz 107 0.598762 4 F dxz
137 -0.483540 5 F dyy 139 0.483540 5 F dzz
166 0.483541 6 F dyy 168 -0.483540 6 F dzz
25 -0.474177 1 F dxy 112 0.474179 4 F dxy
Vector 158 Occ=0.000000D+00 E= 9.519280D+00
MO Center= 3.0D-07, 2.5D-07, 7.5D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.316112 2 C dxx 82 1.316112 3 C dxx
57 -1.291335 2 C dyz 86 -1.291334 3 C dyz
55 -1.172431 2 C dxz 84 -1.172431 3 C dxz
40 1.092948 2 C px 69 -1.092948 3 C px
54 -0.964022 2 C dxy 83 -0.964023 3 C dxy
Vector 159 Occ=0.000000D+00 E= 9.606798D+00
MO Center= -9.4D-08, 1.5D-07, -1.6D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.766667 1 F dxz 55 -0.763587 2 C dxz
84 -0.763590 3 C dxz 107 0.766668 4 F dxz
19 0.630433 1 F dxy 54 -0.627907 2 C dxy
83 -0.627903 3 C dxy 106 0.630431 4 F dxy
26 -0.588644 1 F dxz 113 -0.588645 4 F dxz
Vector 160 Occ=0.000000D+00 E= 9.660289D+00
MO Center= 2.6D-07, 1.4D-07, -1.5D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951549 1 F s 97 -0.951550 4 F s
126 0.955501 5 F s 155 -0.955501 6 F s
36 0.676449 2 C px 65 0.676449 3 C px
138 -0.652196 5 F dyz 167 0.652197 6 F dyz
11 0.610418 1 F px 98 0.610418 4 F px
Vector 161 Occ=0.000000D+00 E= 9.662366D+00
MO Center= 1.1D-07, 2.6D-08, -2.5D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.529914 2 C s 72 -1.529914 3 C s
55 -1.080615 2 C dxz 84 1.080615 3 C dxz
39 -0.961375 2 C s 68 0.961375 3 C s
54 -0.888559 2 C dxy 83 0.888558 3 C dxy
35 0.829919 2 C s 64 -0.829919 3 C s
Vector 162 Occ=0.000000D+00 E= 9.793712D+00
MO Center= 3.9D-07, 1.4D-07, -1.8D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.470254 5 F s 155 1.470255 6 F s
10 1.462899 1 F s 97 1.462899 4 F s
11 0.791778 1 F px 98 -0.791778 4 F px
53 -0.757847 2 C dxx 82 -0.757848 3 C dxx
58 -0.682347 2 C dzz 87 -0.682348 3 C dzz
Vector 163 Occ=0.000000D+00 E= 9.837552D+00
MO Center= 2.1D-08, 5.3D-08, -2.4D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.830429 1 F s 97 1.830429 4 F s
126 -1.824490 5 F s 155 -1.824490 6 F s
40 1.090254 2 C px 69 -1.090255 3 C px
11 1.008466 1 F px 98 -1.008466 4 F px
53 -0.974080 2 C dxx 82 -0.974080 3 C dxx
Vector 164 Occ=0.000000D+00 E= 9.933302D+00
MO Center= 3.8D-07, 2.2D-07, -4.7D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.608191 2 C s 68 -3.608191 3 C s
10 2.581961 1 F s 97 -2.581962 4 F s
126 -2.581345 5 F s 155 2.581346 6 F s
53 -2.411601 2 C dxx 82 2.411602 3 C dxx
43 2.105098 2 C s 72 -2.105098 3 C s
Vector 165 Occ=0.000000D+00 E= 2.275586D+01
MO Center= -1.2D-06, -4.3D-07, -8.4D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.247814 1 F s 93 -4.247808 4 F s
122 4.250663 5 F s 151 -4.250657 6 F s
10 2.525827 1 F s 97 -2.525823 4 F s
126 2.527757 5 F s 155 -2.527753 6 F s
134 -1.683351 5 F dxx 163 1.683348 6 F dxx
Vector 166 Occ=0.000000D+00 E= 2.281376D+01
MO Center= 1.5D-06, 6.9D-07, 5.4D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.235036 1 F s 93 4.235041 4 F s
122 4.238270 5 F s 151 4.238277 6 F s
10 2.835364 1 F s 97 2.835367 4 F s
126 2.837905 5 F s 155 2.837909 6 F s
18 -1.676561 1 F dxx 21 -1.678855 1 F dyy
Vector 167 Occ=0.000000D+00 E= 2.304321D+01
MO Center= 1.6D-06, 5.5D-07, 3.8D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.234142 2 C s 72 -5.234142 3 C s
6 4.251121 1 F s 93 -4.251127 4 F s
122 -4.248267 5 F s 151 4.248273 6 F s
10 2.840543 1 F s 97 -2.840547 4 F s
126 -2.838859 5 F s 155 2.838863 6 F s
Vector 168 Occ=0.000000D+00 E= 2.310982D+01
MO Center= -1.2D-06, -3.3D-07, -7.3D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.154956 1 F s 93 4.154949 4 F s
122 -4.151657 5 F s 151 -4.151651 6 F s
10 3.272475 1 F s 97 3.272471 4 F s
126 -3.270278 5 F s 155 -3.270274 6 F s
18 -1.694183 1 F dxx 21 -1.686816 1 F dyy
Vector 169 Occ=0.000000D+00 E= 3.445640D+01
MO Center= 2.5D-07, 3.9D-07, -3.2D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.055596 2 C s 68 5.055597 3 C s
35 4.127058 2 C s 64 4.127058 3 C s
31 -3.135061 2 C s 60 -3.135061 3 C s
50 -1.895010 2 C dyy 58 -1.901432 2 C dzz
87 -1.901432 3 C dzz 52 -1.889744 2 C dzz
Vector 170 Occ=0.000000D+00 E= 3.599729D+01
MO Center= 2.5D-07, 4.1D-07, -3.1D-07, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.885265 2 C s 68 -10.885265 3 C s
31 -3.288442 2 C s 60 3.288442 3 C s
35 3.108974 2 C s 64 -3.108974 3 C s
53 -3.044216 2 C dxx 82 3.044216 3 C dxx
56 -2.669776 2 C dyy 85 2.669776 3 C dyy
Vector 171 Occ=0.000000D+00 E= 8.442389D+01
MO Center= -5.1D-07, -2.1D-07, -5.7D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.580912 1 F s 93 -2.580910 4 F s
122 2.581386 5 F s 151 -2.581384 6 F s
10 2.104537 1 F s 97 -2.104535 4 F s
126 2.104997 5 F s 155 -2.104995 6 F s
2 -2.078483 1 F s 89 2.078482 4 F s
Vector 172 Occ=0.000000D+00 E= 8.467438D+01
MO Center= 8.8D-07, 4.6D-07, 2.6D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.581146 1 F s 93 2.581147 4 F s
122 2.581654 5 F s 151 2.581656 6 F s
10 2.436655 1 F s 97 2.436656 4 F s
126 2.437213 5 F s 155 2.437215 6 F s
2 -2.087725 1 F s 89 -2.087727 4 F s
Vector 173 Occ=0.000000D+00 E= 8.535430D+01
MO Center= 8.3D-07, 2.6D-07, 2.3D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.971201 2 C s 72 -4.971201 3 C s
6 2.642815 1 F s 93 -2.642817 4 F s
122 -2.642350 5 F s 151 2.642351 6 F s
10 2.526647 1 F s 97 -2.526648 4 F s
126 -2.526269 5 F s 155 2.526271 6 F s
Vector 174 Occ=0.000000D+00 E= 8.563279D+01
MO Center= -4.5D-07, -2.4D-08, -3.6D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.847628 1 F s 97 2.847626 4 F s
126 -2.847144 5 F s 155 -2.847143 6 F s
6 2.579391 1 F s 93 2.579390 4 F s
122 -2.578877 5 F s 151 -2.578876 6 F s
2 -2.121837 1 F s 89 -2.121836 4 F s
center of mass
--------------
x = 0.00000038 y = 0.00000035 z = -0.00000037
moments of inertia (a.u.)
------------------
501.417911199537 63.062677896352 76.693960159947
63.062677896352 685.917576446227 -245.984065726422
76.693960159947 -245.984065726422 589.029603482815
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
1 1 0 0 0.000000 -0.000009 -0.000009 0.000018
1 0 1 0 0.000000 -0.000008 -0.000008 0.000017
1 0 0 1 0.000000 0.000009 0.000009 -0.000018
2 2 0 0 -24.746073 -104.105545 -104.105545 183.465018
2 1 1 0 -0.011521 15.066312 15.066312 -30.144145
2 1 0 1 -0.011863 18.324037 18.324037 -36.659937
2 0 2 0 -23.076889 -59.595758 -59.595758 96.114628
2 0 1 1 -1.364535 -59.127057 -59.127057 116.889580
2 0 0 2 -23.618550 -82.886770 -82.886770 142.154989
Task times cpu: 15.9s wall: 16.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-C2F4-68805.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 24 is plotted
max element 0.28963375128853552
Task times cpu: 1.0s wall: 1.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-C2F4-68805.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 25 is plotted
max element 9.24733200440131797E-002
Task times cpu: 0.9s wall: 0.9s
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: 5974 5974 3.25e+05 2.94e+04 1.88e+04 0 0 1.74e+04
number of processes/call 1.35e+00 2.88e+00 2.23e+00 0.00e+00 0.00e+00
bytes total: 2.60e+09 2.50e+08 5.93e+08 0.00e+00 0.00e+00 1.39e+05
bytes remote: 2.11e+09 1.73e+08 4.33e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1372520 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 55
current total bytes 0 0
maximum total bytes 575960 34198520
maximum total K-bytes 576 34199
maximum total M-bytes 1 35
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 733.7s wall: 738.8s
##################### 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.