Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=64293 datafilename=mo_orbital_nwchemarrows-2021-11-16-18-52-133993.out-829374-2021-11-16-19:37:39
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-11-16-18-52-133993.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 133993 ########################
#
# NWChemJobId: 61944f008cdbcd50713057b2
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Nov 16 16:38:19 2021
# - adding tag homolumoresubmitjob:64293:homolumoresubmitjob osmiles:F[Lu]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 133993
# - mformula = F1Lu1
# - name = /srv/arrows/Projects/Work/homolumo-64293.xyz theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} mult{2} property{mo_coefficients}
# - smiles = F[Lu]
# - csmiles = F[Lu]
# - InChI = InChI=1S/FH.Lu/h1H;/q;+1/p-1
# - InChIKey = VIIMDRCZOLJUPI-UHFFFAOYSA-M
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = m06-2x
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = m06-2x
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 1
# - mult = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
# Lu ________________________ F
#
#
#
#
#
title "swnc: cb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2"
#machinejob:Shirky
#vtag= homolumoresubmitjob:64293:homolumoresubmitjob osmiles:F[Lu]:osmiles
echo
start dft-m06-2x-133993
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym noautoz
Lu -0.113995 0.000000 -0.000000
F 1.750756 0.000000 -0.000000
end
basis "ao basis" cartesian print
F library 6-311++G(2d,2p)
Lu library Def2-TZVP
end
ecp
Lu library Def2-TZVP
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 2
xc m06-2x
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 1.280000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-m06-2x-133993.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
40
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-m06-2x-133993.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
41
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-m06-2x-133993.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
39
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-m06-2x-133993.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
40
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 133993 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow14
program = /home/bylaska/bin/nwchem
date = Tue Nov 16 18:52:06 2021
compiled = Wed_Sep_01_21:46:15_2021
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-2849-g9a2f8ae
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-11-16-18-52-133993.nw
prefix = dft-m06-2x-133993.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-133993.db
status = startup
nproc = 32
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/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: cb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
-----------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Lu 71.0000 -0.20978449 0.00000000 0.00000000
2 F 9.0000 1.65496651 0.00000000 0.00000000
Atomic Mass
-----------
Lu 174.940900
F 18.998400
Effective nuclear repulsion energy (a.u.) 181.3348066904
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
Lu -0.20978449 0.00000000 0.00000000
F 1.65496651 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 F | 1 Lu | 3.52387 | 1.86475
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
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
Lu (Lutetium)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.51697670E+04 0.000022
1 S 1.54884030E+04 0.000145
1 S 3.77623350E+03 0.000651
1 S 1.07905010E+03 0.002038
1 S 2.68953800E+02 0.005127
2 S 6.34679000E+01 1.000000
3 S 4.51332000E+01 1.000000
4 S 2.14568000E+01 1.000000
5 S 5.34830000E+00 1.000000
6 S 2.67780000E+00 1.000000
7 S 1.02870000E+00 1.000000
8 S 4.40800000E-01 1.000000
9 S 7.91000000E-02 1.000000
10 S 3.13000000E-02 1.000000
11 P 1.23337339E+01 -0.153130
11 P 1.10803314E+01 -0.203007
11 P 2.03417472E+00 -0.194584
12 P 1.50053173E+03 -0.001019
12 P 3.82397489E+02 -0.005948
12 P 1.32999696E+02 -0.016265
12 P 4.61100324E+01 -0.035624
12 P 1.55835290E+01 0.237092
12 P 5.78566770E+00 -0.306710
13 P 3.78233610E+00 1.000000
14 P 1.36825922E+00 1.000000
15 P 5.72882056E-01 1.000000
16 P 2.27931651E-01 1.000000
17 P 8.14039180E-02 1.000000
18 P 2.90910718E-02 1.000000
19 D 4.84527500E+02 0.002286
19 D 1.46665500E+02 0.018629
19 D 5.63779000E+01 0.074088
19 D 2.36711000E+01 0.161554
19 D 9.44010000E+00 0.308091
19 D 4.37120000E+00 0.448334
20 D 1.95800000E+00 1.000000
21 D 7.27200000E-01 1.000000
22 D 2.46000000E-01 1.000000
23 D 7.44000000E-02 1.000000
24 F 1.75155900E+02 0.004102
24 F 6.28909000E+01 0.039086
24 F 2.83624000E+01 0.147044
24 F 1.32478000E+01 0.271092
24 F 6.14400000E+00 0.345665
25 F 2.76230000E+00 1.000000
26 F 1.15740000E+00 1.000000
27 F 4.24400000E-01 1.000000
28 G 7.00900000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Lu Def2-TZVP 28 119 10s8p5d4f1g
library name resolved from: .nwchemrc
library file name is:
**** WARNING Zero Coefficient **** on atom " Lu"
angular momentum value:-1 standard basis set name: "Def2-TZVP"
input line that generated warning:
4501: 2 1.00000000 0.00000000
Local ECP potential is zero and ignored
ECP "ecp basis" -> "" (cartesian)
-----
Lu (Lutetium) Replaces 28 electrons
--------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U-s Both 2.00 35.162097 989.995584
2 U-p Both 2.00 19.464402 278.865652
3 U-d Both 2.00 10.006865 71.009178
4 U-f Both 2.00 23.517932 -47.405890
5 U-g Both 2.00 29.412238 -35.557146
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Lu Def2-TZVP 28 119 10s8p5d4f1g
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 43.000 2.223
2 9.000 1.280
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.39643520 0.00000000 0.00000000 2.223
2 3.12743323 0.00000000 0.00000000 1.280
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 80, 0 ) 0
number of -cosmo- surface points = 192
molecular surface = 64.658 angstrom**2
molecular volume = 44.667 angstrom**3
G(cav/disp) = 1.183 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 51
Alpha electrons : 26
Beta electrons : 25
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 39
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Lu 1.75 123 10.0 590
F 0.50 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.62718E-07
Largest S eigenvalue : 7.62718E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.63D-07
Superposition of Atomic Density Guess
-------------------------------------
it. 80 energy -0.1429788743D+04 div. 0.53890D+01
it. 81 energy -0.1500731717D+04 div. 0.53890D+01
it. 82 energy -0.1429788741D+04 div. 0.53890D+01
it. 83 energy -0.1500731718D+04 div. 0.53890D+01
it. 84 energy -0.1429788740D+04 div. 0.53890D+01
it. 85 energy -0.1500731718D+04 div. 0.53890D+01
it. 86 energy -0.1429788739D+04 div. 0.53890D+01
it. 87 energy -0.1500731719D+04 div. 0.53890D+01
it. 88 energy -0.1429788738D+04 div. 0.53890D+01
it. 89 energy -0.1500731719D+04 div. 0.53890D+01
it. 90 energy -0.1429788737D+04 div. 0.53890D+01
it. 91 energy -0.1500731720D+04 div. 0.53890D+01
it. 92 energy -0.1429788737D+04 div. 0.53890D+01
it. 93 energy -0.1500731720D+04 div. 0.53890D+01
it. 94 energy -0.1429788736D+04 div. 0.53890D+01
it. 95 energy -0.1500731720D+04 div. 0.53890D+01
it. 96 energy -0.1429788736D+04 div. 0.53890D+01
it. 97 energy -0.1500731720D+04 div. 0.53890D+01
it. 98 energy -0.1429788736D+04 div. 0.53890D+01
it. 99 energy -0.1500731720D+04 div. 0.53890D+01
it. 100 energy -0.1429788736D+04 div. 0.53890D+01
Sum of atomic energies: -1600.13959352
Renormalizing density from 54.00 to 51
Non-variational initial energy
------------------------------
Total energy = -1251.627330
1-e energy = -2174.338471
2-e energy = 812.888652
HOMO = -4.724271
LUMO = -2.450844
Time after variat. SCF: 12.3
Time prior to 1st pass: 12.3
Grid integrated density: 50.998985520869
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62219838
Stack Space remaining (MW): 62.26 62257900
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -1181.7179109340 -1.29D+03 1.64D+00 1.50D+03 24.3
9.25D-01 1.50D+03
d= 0,ls=0.0,diis 2 -333.0758524829 8.49D+02 1.65D+00 7.11D+02 36.8
9.40D-01 7.07D+02
d= 0,ls=0.0,diis 3 -1221.2453406944 -8.88D+02 1.48D-01 6.60D+02 48.7
1.46D-01 6.35D+02
d= 0,ls=0.0,diis 4 -1252.7356745640 -3.15D+01 7.99D-02 4.01D+02 60.3
7.89D-02 3.79D+02
d= 0,ls=0.0,diis 5 -1283.8894573906 -3.12D+01 4.51D-02 2.06D+02 73.5
4.45D-02 1.89D+02
d= 0,ls=0.0,diis 6 -1330.3072640822 -4.64D+01 4.10D-02 3.51D+01 85.1
3.77D-02 3.35D+01
d= 0,ls=0.5,diis 7 -1312.0005298493 1.83D+01 3.97D-02 1.82D+01 96.6
4.70D-02 1.39D+01
d= 0,ls=0.5,diis 8 -1325.1568986844 -1.32D+01 6.94D-03 6.11D+01 108.2
7.18D-03 5.89D+01
d= 0,ls=0.5,diis 9 -1326.2889419272 -1.13D+00 7.34D-03 4.47D+01 119.9
7.65D-03 4.49D+01
d= 0,ls=0.5,diis 10 -1328.7707408702 -2.48D+00 9.50D-03 2.67D+01 131.5
1.12D-02 2.72D+01
d= 0,ls=0.5,diis 11 -1331.7520693974 -2.98D+00 1.44D-02 1.20D+01 143.0
3.25D-02 1.20D+01
d= 0,ls=0.5,diis 12 -1335.2727021066 -3.52D+00 6.75D-03 4.31D+00 154.6
4.78D-03 3.92D+00
d= 0,ls=0.5,diis 13 -1335.7017085884 -4.29D-01 7.67D-03 1.02D+00 166.1
4.48D-03 9.02D-01
d= 0,ls=0.5,diis 14 -1335.9695012306 -2.68D-01 3.90D-03 7.38D-01 176.6
1.85D-03 6.53D-01
d= 0,ls=0.5,diis 15 -1336.0966348011 -1.27D-01 3.78D-03 2.08D-01 188.2
1.31D-03 1.61D-01
d= 0,ls=0.5,diis 16 -1336.1596122378 -6.30D-02 2.76D-03 3.34D-02 199.9
7.53D-04 1.81D-02
Resetting Diis
d= 0,ls=0.5,diis 17 -1336.1776196170 -1.80D-02 1.98D-03 7.96D-03 211.4
3.64D-04 3.25D-03
d= 0,ls=0.5,diis 18 -1336.1836748332 -6.06D-03 1.67D-03 2.64D-03 223.7
3.33D-04 6.09D-04
d= 0,ls=0.5,diis 19 -1336.1858476947 -2.17D-03 1.01D-03 1.93D-03 235.9
1.32D-04 9.73D-04
d= 0,ls=0.5,diis 20 -1336.1868970033 -1.05D-03 8.96D-04 7.41D-04 247.7
1.11D-04 1.87D-04
d= 0,ls=0.5,diis 21 -1336.1875196849 -6.23D-04 9.57D-04 4.60D-04 259.3
9.57D-05 1.26D-04
d= 0,ls=0.5,diis 22 -1336.1879568643 -4.37D-04 6.83D-04 2.06D-04 271.5
5.74D-05 2.71D-05
d= 0,ls=0.5,diis 23 -1336.1882051354 -2.48D-04 4.51D-04 1.03D-04 283.5
3.58D-05 1.06D-05
d= 0,ls=0.5,diis 24 -1336.1883409982 -1.36D-04 3.67D-04 5.39D-05 295.6
3.14D-05 2.33D-06
d= 0,ls=0.5,diis 25 -1336.1884254873 -8.45D-05 1.77D-04 3.12D-05 307.7
1.17D-05 1.63D-06
d= 0,ls=0.5,diis 26 -1336.1884728467 -4.74D-05 2.18D-04 1.80D-05 320.0
2.55D-05 6.07D-07
d= 0,ls=0.5,diis 27 -1336.1885070388 -3.42D-05 8.00D-05 1.45D-05 332.1
5.33D-06 2.07D-06
d= 0,ls=0.5,diis 28 -1336.1885250226 -1.80D-05 8.78D-05 8.17D-06 344.2
6.93D-06 1.39D-06
d= 0,ls=0.5,diis 29 -1336.1885357112 -1.07D-05 4.73D-05 5.40D-06 356.4
2.45D-06 9.92D-07
d= 0,ls=0.5,diis 30 -1336.1885412127 -5.50D-06 3.09D-05 3.06D-06 368.5
1.95D-06 6.36D-07
d= 0,ls=0.5,diis 31 -1336.1885439855 -2.77D-06 2.04D-05 1.61D-06 380.6
9.13D-07 3.44D-07
d= 0,ls=0.5,diis 32 -1336.1885453351 -1.35D-06 1.33D-05 8.12D-07 392.7
7.21D-07 1.88D-07
d= 0,ls=0.5,diis 33 -1336.1885459852 -6.50D-07 8.77D-06 3.97D-07 404.8
4.06D-07 1.00D-07
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62219038
Stack Space remaining (MW): 62.26 62257900
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -1336.3284140313 -1.40D-01 2.04D-03 6.06D-03 428.7
6.25D-04 5.07D-03
d= 0,ls=0.5,diis 2 -1336.3331635138 -4.75D-03 9.99D-04 1.96D-03 441.0
2.99D-04 1.51D-03
d= 0,ls=0.5,diis 3 -1336.3342038391 -1.04D-03 6.08D-04 6.29D-04 453.3
1.75D-04 4.03D-04
d= 0,ls=0.5,diis 4 -1336.3345070701 -3.03D-04 3.53D-04 4.09D-04 465.6
9.71D-05 2.78D-04
d= 0,ls=0.5,diis 5 -1336.3346086224 -1.02D-04 3.08D-04 1.32D-04 478.0
6.66D-05 4.63D-05
d= 0,ls=0.5,diis 6 -1336.3346469800 -3.84D-05 2.86D-04 5.94D-05 489.4
4.76D-05 5.88D-06
d= 0,ls=0.5,diis 7 -1336.3346723760 -2.54D-05 2.25D-04 3.55D-05 502.2
2.80D-05 1.64D-06
d= 0,ls=0.5,diis 8 -1336.3346903259 -1.79D-05 1.87D-04 2.21D-05 513.7
1.86D-05 4.71D-07
d= 0,ls=0.5,diis 9 -1336.3347059843 -1.57D-05 2.13D-04 1.44D-05 526.1
2.15D-05 2.24D-07
d= 0,ls=0.5,diis 10 -1336.3347243345 -1.84D-05 9.02D-05 9.66D-06 538.5
5.22D-06 4.57D-07
d= 0,ls=0.5,diis 11 -1336.3347342644 -9.93D-06 1.09D-04 5.70D-06 550.7
9.76D-06 3.01D-07
d= 0,ls=0.5,diis 12 -1336.3347441333 -9.87D-06 5.78D-05 3.90D-06 563.1
4.05D-06 3.86D-07
d= 0,ls=0.5,diis 13 -1336.3347516169 -7.48D-06 3.80D-05 2.22D-06 575.9
3.00D-06 2.37D-07
d= 0,ls=0.5,diis 14 -1336.3347575644 -5.95D-06 2.34D-05 1.32D-06 588.4
1.67D-06 1.88D-07
d= 0,ls=0.5,diis 15 -1336.3347618392 -4.27D-06 1.73D-05 7.10D-07 600.9
9.73D-07 1.20D-07
d= 0,ls=0.5,diis 16 -1336.3347650567 -3.22D-06 1.33D-05 4.09D-07 613.5
7.42D-07 9.06D-08
d= 0,ls=0.5,diis 17 -1336.3347675878 -2.53D-06 9.19D-06 2.12D-07 626.1
4.98D-07 4.29D-08
d= 0,ls=0.5,diis 18 -1336.3347695114 -1.92D-06 6.12D-06 1.08D-07 638.6
3.09D-07 2.18D-08
d= 0,ls=0.5,diis 19 -1336.3347709200 -1.41D-06 4.24D-06 5.58D-08 650.9
2.68D-07 1.16D-08
d= 0,ls=0.5,diis 20 -1336.3347719471 -1.03D-06 2.83D-06 2.83D-08 663.1
2.07D-07 5.58D-09
d= 0,ls=0.5,diis 21 -1336.3347726760 -7.29D-07 2.02D-06 1.45D-08 675.3
1.17D-07 3.05D-09
Total DFT energy = -1336.334773200647
One electron energy = -2583.613685454851
Coulomb energy = 1225.257224054139
Exchange-Corr. energy = -76.284202822008
Nuclear repulsion energy = 109.822488559000
COSMO energy = -11.516597536927
Numeric. integr. density = 51.000001803261
Total iterative time = 674.3s
COSMO solvation results
-----------------------
gas phase energy = -1336.188546293620
sol phase energy = -1336.334773200647
(electrostatic) solvation energy = 0.146226907027 ( 91.76 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.523684D+01
MO Center= 1.7D+00, -7.0D-14, -7.2D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550070 2 F s 121 0.467576 2 F s
Vector 2 Occ=1.000000D+00 E=-1.932018D+01
MO Center= -2.1D-01, -1.7D-09, -1.8D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020290 1 Lu s 5 -1.001774 1 Lu s
3 -0.598894 1 Lu s 6 -0.447504 1 Lu s
2 0.207780 1 Lu s 8 0.053366 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.273094D+01
MO Center= -2.1D-01, -5.1D-10, 1.5D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.463356 1 Lu pz 19 -0.375474 1 Lu pz
16 0.285696 1 Lu pz 12 -0.036914 1 Lu py
22 0.031090 1 Lu pz 18 0.029913 1 Lu py
Vector 4 Occ=1.000000D+00 E=-1.273094D+01
MO Center= -2.1D-01, 1.8D-09, -2.7D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.463356 1 Lu py 18 -0.375474 1 Lu py
15 0.285696 1 Lu py 13 0.036914 1 Lu pz
21 0.031090 1 Lu py 19 -0.029913 1 Lu pz
Vector 5 Occ=1.000000D+00 E=-1.272745D+01
MO Center= -2.1D-01, -3.2D-10, -3.2D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.465223 1 Lu px 17 -0.376494 1 Lu px
14 0.286778 1 Lu px 20 0.032631 1 Lu px
Vector 6 Occ=1.000000D+00 E=-6.048764D+00
MO Center= -2.1D-01, 1.6D-10, 1.6D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.445881 1 Lu dyz 45 0.399887 1 Lu dyz
51 0.090755 1 Lu dyz 109 -0.026621 1 Lu gxxyz
116 -0.025979 1 Lu gyyyz 118 -0.025979 1 Lu gyzzz
Vector 7 Occ=1.000000D+00 E=-6.048760D+00
MO Center= -2.1D-01, -1.7D-10, -1.8D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722946 1 Lu dyy 40 -0.722935 1 Lu dzz
44 0.199945 1 Lu dyy 46 -0.199942 1 Lu dzz
50 0.045378 1 Lu dyy 52 -0.045377 1 Lu dzz
Vector 8 Occ=1.000000D+00 E=-6.046594D+00
MO Center= -2.1D-01, -2.3D-10, -2.3D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835345 1 Lu dxx 38 -0.417617 1 Lu dyy
40 -0.417638 1 Lu dzz 41 0.231406 1 Lu dxx
44 -0.113810 1 Lu dyy 46 -0.113816 1 Lu dzz
47 0.054256 1 Lu dxx
Vector 9 Occ=1.000000D+00 E=-6.046160D+00
MO Center= -2.1D-01, -3.7D-10, 2.5D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.438653 1 Lu dxz 43 0.397571 1 Lu dxz
36 -0.146945 1 Lu dxy 49 0.090134 1 Lu dxz
42 -0.040608 1 Lu dxy 107 -0.026487 1 Lu gxxxz
112 -0.025968 1 Lu gxyyz 114 -0.025972 1 Lu gxzzz
Vector 10 Occ=1.000000D+00 E=-6.046160D+00
MO Center= -2.1D-01, 2.3D-10, -3.9D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.438653 1 Lu dxy 42 0.397571 1 Lu dxy
37 0.146945 1 Lu dxz 48 0.090134 1 Lu dxy
43 0.040608 1 Lu dxz 106 -0.026487 1 Lu gxxxy
111 -0.025972 1 Lu gxyyy 113 -0.025967 1 Lu gxyzz
Vector 11 Occ=1.000000D+00 E=-2.631318D+00
MO Center= -2.1D-01, 1.0D-09, 1.0D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.778809 1 Lu s 8 -0.748851 1 Lu s
7 -0.597364 1 Lu s 4 -0.532187 1 Lu s
6 0.315329 1 Lu s 3 0.277709 1 Lu s
2 -0.086844 1 Lu s 108 0.047303 1 Lu gxxyy
110 0.047303 1 Lu gxxzz 117 0.047130 1 Lu gyyzz
Vector 12 Occ=1.000000D+00 E=-1.457446D+00
MO Center= 2.5D-01, -5.4D-11, -6.2D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.423448 1 Lu px 20 0.384985 1 Lu px
11 0.299171 1 Lu px 125 0.268491 2 F s
129 0.194719 2 F s 14 0.147479 1 Lu px
17 -0.094282 1 Lu px 121 -0.091142 2 F s
95 0.070994 1 Lu fxxx 120 -0.059708 2 F s
Vector 13 Occ=1.000000D+00 E=-1.411323D+00
MO Center= -2.1D-01, 2.1D-10, -1.9D-09, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.512530 1 Lu pz 22 0.439447 1 Lu pz
13 0.356644 1 Lu pz 16 0.175513 1 Lu pz
19 -0.109175 1 Lu pz 28 0.100286 1 Lu pz
92 0.072056 1 Lu fyyz 94 0.072063 1 Lu fzzz
87 0.062200 1 Lu fxxz 97 0.050252 1 Lu fxxz
Vector 14 Occ=1.000000D+00 E=-1.411323D+00
MO Center= -2.1D-01, -1.9D-09, 2.0D-10, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.512533 1 Lu py 21 0.439441 1 Lu py
12 0.356644 1 Lu py 15 0.175513 1 Lu py
18 -0.109174 1 Lu py 27 0.100294 1 Lu py
91 0.072062 1 Lu fyyy 93 0.072055 1 Lu fyzz
86 0.062199 1 Lu fxxy 96 0.050246 1 Lu fxxy
Vector 15 Occ=1.000000D+00 E=-1.263731D+00
MO Center= 1.2D+00, 1.2D-10, 1.2D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.509033 2 F s 129 0.415959 2 F s
23 -0.258908 1 Lu px 20 -0.235055 1 Lu px
11 -0.194153 1 Lu px 121 -0.171757 2 F s
120 -0.112263 2 F s 14 -0.095213 1 Lu px
88 -0.063451 1 Lu fxyy 90 -0.063451 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-7.324332D-01
MO Center= -2.1D-01, 5.9D-11, 4.7D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.254314 1 Lu fyzz 72 1.014559 1 Lu fyyz
83 0.576437 1 Lu fyzz 82 0.466254 1 Lu fyyz
71 -0.417962 1 Lu fyyy 93 0.413817 1 Lu fyzz
74 -0.338079 1 Lu fzzz 92 0.334718 1 Lu fyyz
81 -0.192055 1 Lu fyyy 84 -0.155349 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-7.324332D-01
MO Center= -2.1D-01, 2.0D-10, 2.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.254306 1 Lu fyyz 73 -1.014565 1 Lu fyzz
82 0.576433 1 Lu fyyz 83 -0.466257 1 Lu fyzz
74 -0.417970 1 Lu fzzz 92 0.413814 1 Lu fyyz
71 0.338073 1 Lu fyyy 93 -0.334720 1 Lu fyzz
84 -0.192059 1 Lu fzzz 81 0.155346 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-7.303283D-01
MO Center= -1.6D-01, 1.2D-09, 1.2D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.006370 1 Lu fxyy 70 1.006717 1 Lu fxzz
65 -0.671963 1 Lu fxxx 78 0.460792 1 Lu fxyy
80 0.460952 1 Lu fxzz 88 0.331978 1 Lu fxyy
90 0.332092 1 Lu fxzz 75 -0.310601 1 Lu fxxx
85 -0.221164 1 Lu fxxx 98 0.120443 1 Lu fxyy
Vector 19 Occ=1.000000D+00 E=-7.297571D-01
MO Center= -2.1D-01, -1.1D-08, -1.1D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634638 1 Lu fxyz 79 1.211741 1 Lu fxyz
89 0.865400 1 Lu fxyz 99 0.324559 1 Lu fxyz
Vector 20 Occ=1.000000D+00 E=-7.297489D-01
MO Center= -2.1D-01, 5.7D-09, 6.3D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317465 1 Lu fxyy 70 -1.317200 1 Lu fxzz
78 0.605935 1 Lu fxyy 80 -0.605814 1 Lu fxzz
88 0.432751 1 Lu fxyy 90 -0.432664 1 Lu fxzz
98 0.162227 1 Lu fxyy 100 -0.162197 1 Lu fxzz
Vector 21 Occ=1.000000D+00 E=-7.295404D-01
MO Center= -2.0D-01, 1.1D-08, -8.1D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.657405 1 Lu fxxz 77 0.761117 1 Lu fxxz
87 0.546775 1 Lu fxxz 72 -0.414178 1 Lu fyyz
74 -0.414830 1 Lu fzzz 97 0.212152 1 Lu fxxz
82 -0.191504 1 Lu fyyz 84 -0.191800 1 Lu fzzz
92 -0.133865 1 Lu fyyz 94 -0.134083 1 Lu fzzz
Vector 22 Occ=1.000000D+00 E=-7.295403D-01
MO Center= -2.0D-01, -6.2D-09, 1.2D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.657405 1 Lu fxxy 76 0.761117 1 Lu fxxy
86 0.546775 1 Lu fxxy 71 -0.414843 1 Lu fyyy
73 -0.414138 1 Lu fyzz 96 0.212154 1 Lu fxxy
81 -0.191807 1 Lu fyyy 83 -0.191486 1 Lu fyzz
91 -0.134088 1 Lu fyyy 93 -0.133852 1 Lu fyzz
Vector 23 Occ=1.000000D+00 E=-5.479976D-01
MO Center= 1.5D+00, 6.1D-10, 6.1D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.431299 2 F px 130 0.380868 2 F px
122 0.296087 2 F px 68 -0.165344 1 Lu fxyy
70 -0.165344 1 Lu fxzz 65 0.109796 1 Lu fxxx
53 -0.106423 1 Lu dxx 23 0.089666 1 Lu px
5 -0.082664 1 Lu s 20 0.075096 1 Lu px
Vector 24 Occ=1.000000D+00 E=-5.332442D-01
MO Center= 1.6D+00, -3.1D-11, -2.3D-10, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.433704 2 F pz 132 0.408767 2 F pz
124 0.299875 2 F pz 67 -0.167274 1 Lu fxxz
55 0.130812 1 Lu dxz 77 -0.076043 1 Lu fxxz
49 0.068244 1 Lu dxz 37 -0.066857 1 Lu dxz
87 -0.060974 1 Lu fxxz 25 -0.058298 1 Lu pz
Vector 25 Occ=1.000000D+00 E=-5.332442D-01
MO Center= 1.6D+00, -2.3D-10, -3.7D-11, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.433704 2 F py 131 0.408767 2 F py
123 0.299875 2 F py 66 -0.167274 1 Lu fxxy
54 0.130810 1 Lu dxy 76 -0.076043 1 Lu fxxy
48 0.068243 1 Lu dxy 36 -0.066857 1 Lu dxy
86 -0.060973 1 Lu fxxy 24 -0.058298 1 Lu py
Vector 26 Occ=1.000000D+00 E=-2.195449D-01
MO Center= -3.8D-01, 1.6D-08, 1.7D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.659838 1 Lu s 8 -0.488669 1 Lu s
7 -0.350897 1 Lu s 10 0.289275 1 Lu s
5 0.231483 1 Lu s 56 0.182853 1 Lu dyy
58 0.182819 1 Lu dzz 6 0.167424 1 Lu s
4 -0.148929 1 Lu s 129 -0.103827 2 F s
Vector 27 Occ=0.000000D+00 E=-1.220032D-02
MO Center= -2.1D-01, 1.1D-08, 1.2D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.894855 1 Lu dyz 63 0.642986 1 Lu dyz
51 0.504812 1 Lu dyz 39 -0.398787 1 Lu dyz
45 0.147766 1 Lu dyz
Vector 28 Occ=0.000000D+00 E=-1.122980D-02
MO Center= -2.1D-01, 3.3D-08, 3.4D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.448107 1 Lu dyy 58 -0.448100 1 Lu dzz
62 0.319119 1 Lu dyy 64 -0.319084 1 Lu dzz
50 0.252943 1 Lu dyy 52 -0.252923 1 Lu dzz
38 -0.199964 1 Lu dyy 40 0.199965 1 Lu dzz
44 0.074237 1 Lu dyy 46 -0.074228 1 Lu dzz
Vector 29 Occ=0.000000D+00 E=-3.999397D-03
MO Center= -7.1D-01, -7.0D-08, -1.0D-08, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.802434 1 Lu py 33 0.715199 1 Lu py
54 -0.484573 1 Lu dxy 96 -0.345215 1 Lu fxxy
101 -0.346865 1 Lu fyyy 103 -0.346220 1 Lu fyzz
60 -0.331749 1 Lu dxy 48 -0.258559 1 Lu dxy
36 0.210484 1 Lu dxy 86 -0.148003 1 Lu fxxy
Vector 30 Occ=0.000000D+00 E=-3.997963D-03
MO Center= -7.1D-01, -9.0D-09, -7.2D-08, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.802442 1 Lu pz 34 0.715201 1 Lu pz
55 -0.484603 1 Lu dxz 97 -0.345214 1 Lu fxxz
102 -0.346223 1 Lu fyyz 104 -0.346870 1 Lu fzzz
61 -0.331770 1 Lu dxz 49 -0.258575 1 Lu dxz
37 0.210496 1 Lu dxz 87 -0.148007 1 Lu fxxz
Vector 31 Occ=0.000000D+00 E= 5.155599D-03
MO Center= -1.3D+00, 3.7D-09, 3.7D-09, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.863899 1 Lu px 32 0.840970 1 Lu px
9 -0.552977 1 Lu s 10 -0.515918 1 Lu s
98 -0.378953 1 Lu fxyy 100 -0.378951 1 Lu fxzz
95 -0.373126 1 Lu fxxx 62 0.323103 1 Lu dyy
64 0.323108 1 Lu dzz 56 0.267096 1 Lu dyy
Vector 32 Occ=0.000000D+00 E= 2.882734D-02
MO Center= 1.3D+00, 2.3D-08, 2.1D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.539098 1 Lu s 62 -1.774992 1 Lu dyy
64 -1.774998 1 Lu dzz 59 -1.609267 1 Lu dxx
9 1.319471 1 Lu s 56 -0.920911 1 Lu dyy
58 -0.920920 1 Lu dzz 53 -0.717320 1 Lu dxx
26 0.599878 1 Lu px 32 0.523782 1 Lu px
Vector 33 Occ=0.000000D+00 E= 3.072785D-02
MO Center= 1.6D-01, -9.9D-11, -2.6D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.798432 1 Lu dxz 28 0.732202 1 Lu pz
34 0.660062 1 Lu pz 61 0.649183 1 Lu dxz
49 0.438068 1 Lu dxz 97 -0.387371 1 Lu fxxz
37 -0.349129 1 Lu dxz 102 -0.325534 1 Lu fyyz
104 -0.325774 1 Lu fzzz 31 -0.189562 1 Lu pz
Vector 34 Occ=0.000000D+00 E= 3.072883D-02
MO Center= 1.6D-01, -4.1D-09, -1.6D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.798441 1 Lu dxy 27 0.732147 1 Lu py
33 0.660029 1 Lu py 60 0.649206 1 Lu dxy
48 0.438077 1 Lu dxy 96 -0.387347 1 Lu fxxy
36 -0.349136 1 Lu dxy 101 -0.325748 1 Lu fyyy
103 -0.325510 1 Lu fyzz 30 -0.189542 1 Lu py
Vector 35 Occ=0.000000D+00 E= 6.746533D-02
MO Center= -1.5D+00, 2.3D-09, 2.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.357611 1 Lu s 59 -1.503172 1 Lu dxx
26 -1.257813 1 Lu px 32 -1.175315 1 Lu px
29 1.006061 1 Lu px 62 -0.906889 1 Lu dyy
64 -0.906890 1 Lu dzz 9 0.885490 1 Lu s
53 -0.855854 1 Lu dxx 95 0.608331 1 Lu fxxx
Vector 36 Occ=0.000000D+00 E= 1.189537D-01
MO Center= -1.4D-01, -7.2D-10, -1.8D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 2.174459 1 Lu py 27 -1.892980 1 Lu py
33 -1.376664 1 Lu py 101 0.888159 1 Lu fyyy
103 0.889043 1 Lu fyzz 96 0.857319 1 Lu fxxy
24 -0.851412 1 Lu py 86 0.525417 1 Lu fxxy
91 0.515810 1 Lu fyyy 93 0.515481 1 Lu fyzz
Vector 37 Occ=0.000000D+00 E= 1.189541D-01
MO Center= -1.4D-01, -1.5D-10, -3.9D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.174460 1 Lu pz 28 -1.892979 1 Lu pz
34 -1.376649 1 Lu pz 102 0.889043 1 Lu fyyz
104 0.888158 1 Lu fzzz 97 0.857321 1 Lu fxxz
25 -0.851413 1 Lu pz 87 0.525415 1 Lu fxxz
92 0.515480 1 Lu fyyz 94 0.515809 1 Lu fzzz
Vector 38 Occ=0.000000D+00 E= 1.829180D-01
MO Center= 5.3D-01, 3.8D-09, 4.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.113697 1 Lu px 133 -3.573366 2 F s
9 3.538954 1 Lu s 134 1.924000 2 F px
59 1.859362 1 Lu dxx 10 -1.253297 1 Lu s
26 -1.241651 1 Lu px 32 -1.070532 1 Lu px
98 0.581600 1 Lu fxyy 100 0.581603 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 2.450606D-01
MO Center= 1.0D+00, 5.8D-09, 6.0D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.942811 1 Lu s 62 -1.799462 1 Lu dyy
64 -1.799422 1 Lu dzz 10 1.729912 1 Lu s
133 -1.588112 2 F s 134 1.585322 2 F px
26 1.355281 1 Lu px 53 -1.271440 1 Lu dxx
59 -1.016317 1 Lu dxx 56 -0.630742 1 Lu dyy
Vector 40 Occ=0.000000D+00 E= 2.565389D-01
MO Center= 2.3D-01, -9.7D-09, -3.3D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.528813 1 Lu dxy 54 -1.011880 1 Lu dxy
135 0.436613 2 F py 48 -0.407103 1 Lu dxy
36 0.268812 1 Lu dxy 131 -0.215281 2 F py
33 -0.103041 1 Lu py 111 0.092245 1 Lu gxyyy
113 0.092170 1 Lu gxyzz 106 0.087990 1 Lu gxxxy
Vector 41 Occ=0.000000D+00 E= 2.565394D-01
MO Center= 2.3D-01, -2.4D-10, -9.8D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.528798 1 Lu dxz 55 -1.011873 1 Lu dxz
136 0.436629 2 F pz 49 -0.407099 1 Lu dxz
37 0.268810 1 Lu dxz 132 -0.215285 2 F pz
34 -0.103045 1 Lu pz 112 0.092171 1 Lu gxyyz
114 0.092244 1 Lu gxzzz 107 0.087991 1 Lu gxxxz
Vector 42 Occ=0.000000D+00 E= 2.627063D-01
MO Center= -2.1D-01, -3.1D-09, -3.2D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.881107 1 Lu dyz 57 -1.105465 1 Lu dyz
51 -0.489072 1 Lu dyz 39 0.322853 1 Lu dyz
45 -0.107900 1 Lu dyz 109 0.085255 1 Lu gxxyz
116 0.082316 1 Lu gyyyz 118 0.082314 1 Lu gyzzz
Vector 43 Occ=0.000000D+00 E= 2.641391D-01
MO Center= -2.1D-01, -1.8D-09, -1.9D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.941435 1 Lu dyy 64 -0.941461 1 Lu dzz
56 -0.551484 1 Lu dyy 58 0.551470 1 Lu dzz
50 -0.244139 1 Lu dyy 52 0.244104 1 Lu dzz
38 0.160900 1 Lu dyy 40 -0.160903 1 Lu dzz
44 -0.053709 1 Lu dyy 46 0.053690 1 Lu dzz
Vector 44 Occ=0.000000D+00 E= 2.979863D-01
MO Center= 7.6D-01, 2.1D-10, 1.2D-10, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.712753 1 Lu s 10 2.913772 1 Lu s
62 -2.260663 1 Lu dyy 64 -2.260684 1 Lu dzz
133 -1.793252 2 F s 29 1.066725 1 Lu px
53 -1.061265 1 Lu dxx 134 -0.982118 2 F px
56 -0.919571 1 Lu dyy 58 -0.919562 1 Lu dzz
Vector 45 Occ=0.000000D+00 E= 3.253607D-01
MO Center= -1.1D+00, 1.2D-08, 1.3D-08, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.099939 1 Lu s 59 -3.767225 1 Lu dxx
10 2.697135 1 Lu s 133 2.693011 2 F s
62 -1.794307 1 Lu dyy 64 -1.794310 1 Lu dzz
56 -1.388290 1 Lu dyy 58 -1.388290 1 Lu dzz
129 -1.005897 2 F s 50 -0.708812 1 Lu dyy
Vector 46 Occ=0.000000D+00 E= 3.343759D-01
MO Center= 9.7D-01, -5.9D-09, 2.2D-10, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.416273 1 Lu dxy 135 -2.202876 2 F py
30 0.882726 1 Lu py 131 0.520583 2 F py
54 -0.379998 1 Lu dxy 33 0.255808 1 Lu py
48 -0.179308 1 Lu dxy 36 0.125714 1 Lu dxy
123 0.103458 2 F py 61 -0.096115 1 Lu dxz
Vector 47 Occ=0.000000D+00 E= 3.343759D-01
MO Center= 9.7D-01, -2.7D-10, -6.8D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.416286 1 Lu dxz 136 -2.202874 2 F pz
31 0.882731 1 Lu pz 132 0.520581 2 F pz
55 -0.380003 1 Lu dxz 34 0.255806 1 Lu pz
49 -0.179310 1 Lu dxz 37 0.125716 1 Lu dxz
124 0.103458 2 F pz 60 0.096114 1 Lu dxy
Vector 48 Occ=0.000000D+00 E= 5.116659D-01
MO Center= 9.1D-01, -3.3D-09, -3.4D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.221539 2 F s 9 -9.372307 1 Lu s
29 -7.472045 1 Lu px 134 -4.603471 2 F px
129 -3.223050 2 F s 59 -2.870507 1 Lu dxx
10 0.793762 1 Lu s 62 0.573883 1 Lu dyy
64 0.573881 1 Lu dzz 56 0.458058 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 5.792336D-01
MO Center= -2.1D-01, -1.6D-09, 2.6D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.557436 1 Lu py 101 -3.353850 1 Lu fyyy
103 -3.352804 1 Lu fyzz 96 -3.296686 1 Lu fxxy
30 -3.089326 1 Lu py 86 -1.435665 1 Lu fxxy
91 -1.423109 1 Lu fyyy 93 -1.423386 1 Lu fyzz
33 0.792241 1 Lu py 76 -0.529049 1 Lu fxxy
Vector 50 Occ=0.000000D+00 E= 5.792350D-01
MO Center= -2.1D-01, 2.6D-09, -1.5D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.557359 1 Lu pz 102 -3.352765 1 Lu fyyz
104 -3.353801 1 Lu fzzz 97 -3.296637 1 Lu fxxz
31 -3.089311 1 Lu pz 87 -1.435639 1 Lu fxxz
92 -1.423358 1 Lu fyyz 94 -1.423083 1 Lu fzzz
34 0.792236 1 Lu pz 77 -0.529039 1 Lu fxxz
Vector 51 Occ=0.000000D+00 E= 6.417880D-01
MO Center= -4.7D-02, 1.6D-10, 1.3D-10, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.708593 1 Lu px 29 -3.884759 1 Lu px
95 -3.804880 1 Lu fxxx 98 -3.610632 1 Lu fxyy
100 -3.610617 1 Lu fxzz 133 1.834866 2 F s
88 -1.506160 1 Lu fxyy 90 -1.506164 1 Lu fxzz
85 -1.480583 1 Lu fxxx 59 -1.257128 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 7.879270D-01
MO Center= -2.5D-01, 1.6D-09, 1.6D-09, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 16.137414 1 Lu s 53 -4.666306 1 Lu dxx
56 -4.467200 1 Lu dyy 58 -4.467211 1 Lu dzz
62 -4.002690 1 Lu dyy 64 -4.002685 1 Lu dzz
59 -3.774638 1 Lu dxx 10 3.448282 1 Lu s
50 -1.464163 1 Lu dyy 52 -1.464155 1 Lu dzz
Vector 53 Occ=0.000000D+00 E= 9.906134D-01
MO Center= -1.6D-01, -1.3D-09, -1.3D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.242930 1 Lu dyz 116 -1.521348 1 Lu gyyyz
118 -1.521347 1 Lu gyzzz 109 -1.473148 1 Lu gxxyz
63 -1.119131 1 Lu dyz 39 0.576766 1 Lu dyz
45 -0.562440 1 Lu dyz 51 -0.522135 1 Lu dyz
99 0.432563 1 Lu fxyz 69 -0.088757 1 Lu fxyz
Vector 54 Occ=0.000000D+00 E= 9.914297D-01
MO Center= -1.6D-01, -9.9D-10, -1.1D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.620903 1 Lu dyy 58 -1.620702 1 Lu dzz
115 -0.759994 1 Lu gyyyy 119 0.759946 1 Lu gzzzz
108 -0.735626 1 Lu gxxyy 110 0.735685 1 Lu gxxzz
62 -0.559217 1 Lu dyy 64 0.559273 1 Lu dzz
38 0.288238 1 Lu dyy 40 -0.288222 1 Lu dzz
Vector 55 Occ=0.000000D+00 E= 1.011884D+00
MO Center= -3.2D-01, -6.5D-09, -7.3D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.267099 1 Lu dxz 107 -1.515897 1 Lu gxxxz
112 -1.499071 1 Lu gxyyz 114 -1.499269 1 Lu gxzzz
61 -1.299940 1 Lu dxz 37 0.581072 1 Lu dxz
43 -0.565778 1 Lu dxz 49 -0.537743 1 Lu dxz
97 -0.417698 1 Lu fxxz 136 0.241051 2 F pz
Vector 56 Occ=0.000000D+00 E= 1.011884D+00
MO Center= -3.2D-01, -7.1D-08, -6.9D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.267103 1 Lu dxy 106 -1.515899 1 Lu gxxxy
111 -1.499277 1 Lu gxyyy 113 -1.499070 1 Lu gxyzz
60 -1.299939 1 Lu dxy 36 0.581071 1 Lu dxy
42 -0.565778 1 Lu dxy 48 -0.537739 1 Lu dxy
96 -0.417681 1 Lu fxxy 135 0.241050 2 F py
Vector 57 Occ=0.000000D+00 E= 1.012638D+00
MO Center= -4.5D-01, 6.5D-08, 6.7D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.354829 1 Lu s 53 2.249368 1 Lu dxx
26 1.532697 1 Lu px 56 -1.263146 1 Lu dyy
58 -1.263338 1 Lu dzz 129 -1.202181 2 F s
59 -0.944169 1 Lu dxx 105 -0.837957 1 Lu gxxxx
133 -0.809242 2 F s 23 -0.785373 1 Lu px
Vector 58 Occ=0.000000D+00 E= 1.030721D+00
MO Center= -2.3D-01, 4.7D-09, 4.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.043857 1 Lu fxyz 69 -0.831884 1 Lu fxyz
89 -0.617566 1 Lu fxyz 57 -0.367930 1 Lu dyz
109 0.190010 1 Lu gxxyz 116 0.169765 1 Lu gyyyz
118 0.169764 1 Lu gyzzz 147 0.141151 2 F dyz
63 0.117498 1 Lu dyz 79 -0.089120 1 Lu fxyz
Vector 59 Occ=0.000000D+00 E= 1.031083D+00
MO Center= -2.3D-01, 2.5D-09, 2.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.021075 1 Lu fxyy 100 -2.021141 1 Lu fxzz
68 -0.415775 1 Lu fxyy 70 0.415761 1 Lu fxzz
88 -0.308542 1 Lu fxyy 90 0.308521 1 Lu fxzz
56 -0.189637 1 Lu dyy 58 0.189481 1 Lu dzz
108 0.097425 1 Lu gxxyy 110 -0.097481 1 Lu gxxzz
Vector 60 Occ=0.000000D+00 E= 1.046881D+00
MO Center= -2.1D-01, 2.9D-10, 2.9D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.509372 1 Lu fyzz 101 -0.834375 1 Lu fyyy
73 -0.519191 1 Lu fyzz 93 -0.369770 1 Lu fyzz
71 0.172216 1 Lu fyyy 91 0.122214 1 Lu fyyy
83 -0.059717 1 Lu fyzz
Vector 61 Occ=0.000000D+00 E= 1.046881D+00
MO Center= -2.1D-01, 2.8D-10, 3.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.509267 1 Lu fyyz 104 -0.834480 1 Lu fzzz
72 -0.519187 1 Lu fyyz 92 -0.369807 1 Lu fyyz
74 0.172220 1 Lu fzzz 94 0.122177 1 Lu fzzz
82 -0.059729 1 Lu fyyz
Vector 62 Occ=0.000000D+00 E= 1.070598D+00
MO Center= 7.2D-02, 8.2D-10, 5.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.775223 1 Lu fxxz 28 -0.854258 1 Lu pz
67 -0.503921 1 Lu fxxz 136 -0.444067 2 F pz
31 0.402485 1 Lu pz 61 0.367690 1 Lu dxz
94 0.252955 1 Lu fzzz 92 0.250725 1 Lu fyyz
132 0.249523 2 F pz 145 -0.236835 2 F dxz
Vector 63 Occ=0.000000D+00 E= 1.070599D+00
MO Center= 7.2D-02, 6.5D-10, 8.3D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.775269 1 Lu fxxy 27 -0.854334 1 Lu py
66 -0.503921 1 Lu fxxy 135 -0.444069 2 F py
30 0.402498 1 Lu py 60 0.367695 1 Lu dxy
91 0.252977 1 Lu fyyy 93 0.250731 1 Lu fyzz
131 0.249524 2 F py 144 -0.236835 2 F dxy
Vector 64 Occ=0.000000D+00 E= 1.327841D+00
MO Center= 2.0D+00, 2.3D-09, 2.3D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.261021 2 F s 9 -3.594651 1 Lu s
129 -3.163477 2 F s 29 -2.454728 1 Lu px
130 -1.830678 2 F px 95 -1.792438 1 Lu fxxx
23 1.452373 1 Lu px 125 1.137247 2 F s
26 1.089213 1 Lu px 88 -0.844746 1 Lu fxyy
Vector 65 Occ=0.000000D+00 E= 1.434588D+00
MO Center= 1.7D+00, -1.3D-10, -6.2D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.842670 2 F pz 97 -1.444265 1 Lu fxxz
136 -1.242625 2 F pz 55 -0.847257 1 Lu dxz
128 -0.800561 2 F pz 61 0.713306 1 Lu dxz
28 0.708377 1 Lu pz 25 0.677622 1 Lu pz
92 -0.407414 1 Lu fyyz 94 -0.407421 1 Lu fzzz
Vector 66 Occ=0.000000D+00 E= 1.434589D+00
MO Center= 1.7D+00, -6.3D-09, -2.1D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.842670 2 F py 96 -1.444277 1 Lu fxxy
135 -1.242625 2 F py 54 -0.847257 1 Lu dxy
127 -0.800560 2 F py 60 0.713306 1 Lu dxy
27 0.708398 1 Lu py 24 0.677629 1 Lu py
91 -0.407426 1 Lu fyyy 93 -0.407419 1 Lu fyzz
Vector 67 Occ=0.000000D+00 E= 1.463975D+00
MO Center= 6.1D-01, 5.0D-09, 5.0D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.317943 1 Lu s 133 -5.177976 2 F s
129 2.609898 2 F s 29 2.577639 1 Lu px
134 2.260002 2 F px 26 2.124648 1 Lu px
98 -2.088691 1 Lu fxyy 100 -2.088679 1 Lu fxzz
56 -1.193528 1 Lu dyy 58 -1.193534 1 Lu dzz
Vector 68 Occ=0.000000D+00 E= 1.526492D+00
MO Center= 5.2D-01, -2.7D-10, -2.2D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.785878 1 Lu px 129 5.460486 2 F s
95 -5.418490 1 Lu fxxx 133 -5.089929 2 F s
98 -3.913950 1 Lu fxyy 100 -3.913948 1 Lu fxzz
23 3.674050 1 Lu px 88 -2.429014 1 Lu fxyy
90 -2.429014 1 Lu fxzz 85 -2.303216 1 Lu fxxx
Vector 69 Occ=0.000000D+00 E= 1.594417D+00
MO Center= -2.0D-01, 5.3D-10, 6.1D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 13.435490 1 Lu pz 102 -7.993351 1 Lu fyyz
104 -7.993150 1 Lu fzzz 97 -7.746405 1 Lu fxxz
25 4.505322 1 Lu pz 87 -3.517795 1 Lu fxxz
92 -3.503225 1 Lu fyyz 94 -3.503137 1 Lu fzzz
31 -2.313424 1 Lu pz 22 1.499656 1 Lu pz
Vector 70 Occ=0.000000D+00 E= 1.594420D+00
MO Center= -2.0D-01, 5.8D-10, 5.0D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 13.435438 1 Lu py 101 -7.993137 1 Lu fyyy
103 -7.993309 1 Lu fyzz 96 -7.746370 1 Lu fxxy
24 4.505319 1 Lu py 86 -3.517788 1 Lu fxxy
91 -3.503134 1 Lu fyyy 93 -3.503219 1 Lu fyzz
30 -2.313409 1 Lu py 21 1.499668 1 Lu py
Vector 71 Occ=0.000000D+00 E= 1.653591D+00
MO Center= 2.6D-01, -6.9D-10, -7.1D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 13.913310 1 Lu px 98 -8.162383 1 Lu fxyy
100 -8.162377 1 Lu fxzz 129 -6.128185 2 F s
95 -5.890200 1 Lu fxxx 133 4.949968 2 F s
29 -4.166218 1 Lu px 85 -2.731523 1 Lu fxxx
88 -2.510392 1 Lu fxyy 90 -2.510392 1 Lu fxzz
Vector 72 Occ=0.000000D+00 E= 1.878029D+00
MO Center= -2.6D-01, -2.2D-09, -2.3D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.936379 1 Lu s 8 10.771438 1 Lu s
7 7.326196 1 Lu s 6 -7.257388 1 Lu s
47 -6.015831 1 Lu dxx 50 -5.988577 1 Lu dyy
52 -5.988581 1 Lu dzz 53 -5.938959 1 Lu dxx
56 -5.275346 1 Lu dyy 58 -5.275354 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 2.023650D+00
MO Center= 1.5D+00, -3.6D-11, -3.6D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.831131 2 F dyy 148 -0.831130 2 F dzz
108 0.777814 1 Lu gxxyy 110 -0.777828 1 Lu gxxzz
98 -0.263499 1 Lu fxyy 100 0.263496 1 Lu fxzz
115 -0.114952 1 Lu gyyyy 119 0.114946 1 Lu gzzzz
56 -0.081501 1 Lu dyy 58 0.081524 1 Lu dzz
Vector 74 Occ=0.000000D+00 E= 2.023760D+00
MO Center= 1.5D+00, -1.0D-10, -1.0D-10, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.662183 2 F dyz 109 1.556808 1 Lu gxxyz
99 -0.526802 1 Lu fxyz 116 -0.230053 1 Lu gyyyz
118 -0.230054 1 Lu gyzzz 57 -0.162892 1 Lu dyz
69 0.157614 1 Lu fxyz 89 -0.120040 1 Lu fxyz
51 0.065943 1 Lu dyz 79 0.063881 1 Lu fxyz
Vector 75 Occ=0.000000D+00 E= 2.112658D+00
MO Center= 7.7D-01, 5.2D-11, 2.6D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.044050 1 Lu gxxxz 145 -1.401898 2 F dxz
97 -1.032835 1 Lu fxxz 55 -0.813567 1 Lu dxz
112 -0.729070 1 Lu gxyyz 114 -0.728294 1 Lu gxzzz
25 0.380368 1 Lu pz 49 -0.238126 1 Lu dxz
87 -0.183862 1 Lu fxxz 67 0.167169 1 Lu fxxz
Vector 76 Occ=0.000000D+00 E= 2.112658D+00
MO Center= 7.7D-01, 2.5D-10, 5.5D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.044054 1 Lu gxxxy 144 -1.401898 2 F dxy
96 -1.032821 1 Lu fxxy 54 -0.813573 1 Lu dxy
111 -0.728283 1 Lu gxyyy 113 -0.729078 1 Lu gxyzz
24 0.380360 1 Lu py 48 -0.238130 1 Lu dxy
86 -0.183855 1 Lu fxxy 66 0.167169 1 Lu fxxy
Vector 77 Occ=0.000000D+00 E= 2.475335D+00
MO Center= 3.0D-01, 2.1D-10, 2.2D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -3.503237 1 Lu px 8 3.206616 1 Lu s
95 2.934653 1 Lu fxxx 9 2.718138 1 Lu s
26 -2.711698 1 Lu px 108 2.318141 1 Lu gxxyy
110 2.318124 1 Lu gxxzz 88 2.076391 1 Lu fxyy
90 2.076391 1 Lu fxzz 7 1.919227 1 Lu s
Vector 78 Occ=0.000000D+00 E= 2.531359D+00
MO Center= -2.1D-01, 3.8D-10, 3.9D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.410179 1 Lu gyyzz 115 -0.752937 1 Lu gyyyy
119 -0.752961 1 Lu gzzzz 8 0.219227 1 Lu s
7 -0.216865 1 Lu s 6 0.049704 1 Lu s
47 -0.030146 1 Lu dxx 50 -0.029888 1 Lu dyy
52 -0.029875 1 Lu dzz 108 -0.028680 1 Lu gxxyy
Vector 79 Occ=0.000000D+00 E= 2.531391D+00
MO Center= -2.1D-01, 3.9D-10, 4.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.958016 1 Lu gyyyz 118 -2.958064 1 Lu gyzzz
Vector 80 Occ=0.000000D+00 E= 2.534960D+00
MO Center= -2.1D-01, 1.3D-10, 1.4D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.274774 1 Lu gxyzz 111 -2.091589 1 Lu gxyyy
112 -0.046244 1 Lu gxyyz
Vector 81 Occ=0.000000D+00 E= 2.534960D+00
MO Center= -2.1D-01, 1.3D-10, 1.4D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.274770 1 Lu gxyyz 114 -2.091593 1 Lu gxzzz
113 0.046244 1 Lu gxyzz
Vector 82 Occ=0.000000D+00 E= 2.585161D+00
MO Center= -6.8D-02, 1.0D-10, 1.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.604007 1 Lu gxxyz 116 -1.024582 1 Lu gyyyz
118 -1.024527 1 Lu gyzzz 147 -0.479284 2 F dyz
99 0.095503 1 Lu fxyz 89 0.088262 1 Lu fxyz
51 -0.075404 1 Lu dyz 69 -0.052583 1 Lu fxyz
79 -0.028852 1 Lu fxyz
Vector 83 Occ=0.000000D+00 E= 2.585378D+00
MO Center= -6.8D-02, 5.7D-11, 6.2D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.302442 1 Lu gxxyy 110 -3.302458 1 Lu gxxzz
115 -0.511988 1 Lu gyyyy 119 0.511976 1 Lu gzzzz
146 -0.239500 2 F dyy 148 0.239499 2 F dzz
98 0.047820 1 Lu fxyy 100 -0.047828 1 Lu fxzz
88 0.043946 1 Lu fxyy 90 -0.043949 1 Lu fxzz
Vector 84 Occ=0.000000D+00 E= 2.915815D+00
MO Center= 3.5D-01, 2.6D-10, 5.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.241032 1 Lu gxyyz 114 3.241222 1 Lu gxzzz
107 -1.575816 1 Lu gxxxz 55 -1.318813 1 Lu dxz
145 -1.094157 2 F dxz 49 -0.824308 1 Lu dxz
28 -0.798122 1 Lu pz 132 0.483956 2 F pz
102 0.475524 1 Lu fyyz 104 0.475531 1 Lu fzzz
Vector 85 Occ=0.000000D+00 E= 2.915815D+00
MO Center= 3.5D-01, 5.2D-10, 2.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.241208 1 Lu gxyyy 113 3.241005 1 Lu gxyzz
106 -1.575838 1 Lu gxxxy 54 -1.318799 1 Lu dxy
144 -1.094157 2 F dxy 48 -0.824292 1 Lu dxy
27 -0.798110 1 Lu py 131 0.483956 2 F py
101 0.475522 1 Lu fyyy 103 0.475515 1 Lu fyzz
Vector 86 Occ=0.000000D+00 E= 2.955532D+00
MO Center= -9.1D-02, -8.2D-11, -8.7D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.958405 1 Lu gxxyy 110 2.958086 1 Lu gxxzz
23 2.672728 1 Lu px 53 -2.538096 1 Lu dxx
117 -2.413973 1 Lu gyyzz 129 1.903235 2 F s
47 -1.617319 1 Lu dxx 105 1.331170 1 Lu gxxxx
85 -1.232517 1 Lu fxxx 115 -1.207126 1 Lu gyyyy
Vector 87 Occ=0.000000D+00 E= 2.990366D+00
MO Center= -2.1D-01, -4.3D-10, -4.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.379814 1 Lu gyyyz 118 4.379798 1 Lu gyzzz
109 4.276496 1 Lu gxxyz 51 -3.794815 1 Lu dyz
57 -2.691549 1 Lu dyz 39 0.709337 1 Lu dyz
63 0.578752 1 Lu dyz 45 0.182457 1 Lu dyz
147 0.055736 2 F dyz 89 -0.027944 1 Lu fxyz
Vector 88 Occ=0.000000D+00 E= 2.990720D+00
MO Center= -2.1D-01, 4.9D-11, 4.1D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.190075 1 Lu gyyyy 119 -2.189912 1 Lu gzzzz
108 2.137706 1 Lu gxxyy 110 -2.138154 1 Lu gxxzz
50 -1.897194 1 Lu dyy 52 1.897183 1 Lu dzz
56 -1.346085 1 Lu dyy 58 1.345989 1 Lu dzz
38 0.354662 1 Lu dyy 40 -0.354638 1 Lu dzz
Vector 89 Occ=0.000000D+00 E= 3.010056D+00
MO Center= -1.4D-01, -5.5D-10, 2.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.726610 1 Lu gxxxy 111 3.880881 1 Lu gxyyy
113 3.880901 1 Lu gxyzz 48 -3.702595 1 Lu dxy
54 -2.546244 1 Lu dxy 36 0.692112 1 Lu dxy
60 0.621931 1 Lu dxy 144 0.328782 2 F dxy
42 0.172703 1 Lu dxy 24 0.147869 1 Lu py
Vector 90 Occ=0.000000D+00 E= 3.010056D+00
MO Center= -1.4D-01, 2.3D-10, -5.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.726618 1 Lu gxxxz 112 3.880885 1 Lu gxyyz
114 3.880869 1 Lu gxzzz 49 -3.702591 1 Lu dxz
55 -2.546242 1 Lu dxz 37 0.692111 1 Lu dxz
61 0.621931 1 Lu dxz 145 0.328785 2 F dxz
43 0.172703 1 Lu dxz 25 0.147862 1 Lu pz
Vector 91 Occ=0.000000D+00 E= 3.520001D+00
MO Center= -2.1D-01, 1.9D-09, 1.2D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.061833 1 Lu py 27 12.539808 1 Lu py
101 -10.104603 1 Lu fyyy 103 -10.105845 1 Lu fyzz
96 -10.025703 1 Lu fxxy 86 -9.968064 1 Lu fxxy
91 -9.803081 1 Lu fyyy 93 -9.800430 1 Lu fyzz
81 -3.209847 1 Lu fyyy 83 -3.210465 1 Lu fyzz
Vector 92 Occ=0.000000D+00 E= 3.520001D+00
MO Center= -2.1D-01, 9.7D-11, 1.9D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.061845 1 Lu pz 28 12.539804 1 Lu pz
102 -10.105848 1 Lu fyyz 104 -10.104600 1 Lu fzzz
97 -10.025703 1 Lu fxxz 87 -9.968073 1 Lu fxxz
92 -9.800435 1 Lu fyyz 94 -9.803092 1 Lu fzzz
82 -3.210473 1 Lu fyyz 84 -3.209854 1 Lu fzzz
Vector 93 Occ=0.000000D+00 E= 3.574770D+00
MO Center= -2.0D-01, -8.8D-10, -8.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.847169 1 Lu px 26 13.293365 1 Lu px
98 -10.382430 1 Lu fxyy 100 -10.382430 1 Lu fxzz
95 -10.146584 1 Lu fxxx 88 -9.848038 1 Lu fxyy
90 -9.848035 1 Lu fxzz 85 -9.779243 1 Lu fxxx
75 -3.196020 1 Lu fxxx 78 -3.181000 1 Lu fxyy
Vector 94 Occ=0.000000D+00 E= 3.617355D+00
MO Center= 7.0D-01, 1.6D-09, 1.6D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.506572 2 F s 23 3.576877 1 Lu px
9 3.435955 1 Lu s 133 -3.158493 2 F s
95 -2.729502 1 Lu fxxx 85 -2.044446 1 Lu fxxx
105 -2.049942 1 Lu gxxxx 130 -1.765242 2 F px
98 -1.716124 1 Lu fxyy 100 -1.716128 1 Lu fxzz
Vector 95 Occ=0.000000D+00 E= 3.703206D+00
MO Center= -2.1D-01, -2.3D-10, -1.5D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.232220 1 Lu fyzz 103 -1.639841 1 Lu fyzz
91 -1.068724 1 Lu fyyy 73 -0.983416 1 Lu fyzz
83 -0.686444 1 Lu fyzz 101 0.554555 1 Lu fyyy
71 0.327916 1 Lu fyyy 81 0.231677 1 Lu fyyy
92 0.054514 1 Lu fyyz 102 -0.027657 1 Lu fyyz
Vector 96 Occ=0.000000D+00 E= 3.703206D+00
MO Center= -2.1D-01, -1.6D-10, -2.5D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.232226 1 Lu fyyz 102 -1.639839 1 Lu fyyz
94 -1.068718 1 Lu fzzz 72 -0.983415 1 Lu fyyz
82 -0.686438 1 Lu fyyz 104 0.554557 1 Lu fzzz
74 0.327917 1 Lu fzzz 84 0.231683 1 Lu fzzz
93 -0.054514 1 Lu fyzz 103 0.027657 1 Lu fyzz
Vector 97 Occ=0.000000D+00 E= 3.718031D+00
MO Center= -2.1D-01, -3.8D-10, -3.7D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.265246 1 Lu fxyz 99 -2.706852 1 Lu fxyz
69 -1.605740 1 Lu fxyz 79 -1.116594 1 Lu fxyz
147 0.136276 2 F dyz 109 -0.060063 1 Lu gxxyz
116 0.040223 1 Lu gyyyz 118 0.040223 1 Lu gyzzz
57 -0.025119 1 Lu dyz
Vector 98 Occ=0.000000D+00 E= 3.718173D+00
MO Center= -2.1D-01, 4.9D-11, 5.5D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.632596 1 Lu fxyy 90 -2.632612 1 Lu fxzz
98 -1.353509 1 Lu fxyy 100 1.353496 1 Lu fxzz
68 -0.802878 1 Lu fxyy 70 0.802879 1 Lu fxzz
78 -0.558247 1 Lu fxyy 80 0.558245 1 Lu fxzz
146 0.068126 2 F dyy 148 -0.068132 2 F dzz
Vector 99 Occ=0.000000D+00 E= 3.874682D+00
MO Center= -1.6D-01, 4.5D-11, -1.6D-09, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.958261 1 Lu fxxz 97 -2.438090 1 Lu fxxz
92 -1.244772 1 Lu fyyz 94 -1.245883 1 Lu fzzz
67 -0.985299 1 Lu fxxz 25 0.855465 1 Lu pz
77 -0.819103 1 Lu fxxz 112 0.652112 1 Lu gxyyz
114 0.652188 1 Lu gxzzz 145 -0.535355 2 F dxz
Vector 100 Occ=0.000000D+00 E= 3.874682D+00
MO Center= -1.6D-01, -1.6D-09, 3.9D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.958265 1 Lu fxxy 96 -2.438083 1 Lu fxxy
91 -1.245882 1 Lu fyyy 93 -1.244758 1 Lu fyzz
66 -0.985299 1 Lu fxxy 24 0.855459 1 Lu py
76 -0.819102 1 Lu fxxy 111 0.652188 1 Lu gxyyy
113 0.652112 1 Lu gxyzz 144 -0.535355 2 F dxy
Vector 101 Occ=0.000000D+00 E= 4.156093D+00
MO Center= 1.4D+00, -2.1D-10, -2.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.900557 2 F s 133 -5.010083 2 F s
8 -4.278425 1 Lu s 7 -2.924845 1 Lu s
26 -2.760477 1 Lu px 6 2.501716 1 Lu s
29 2.229027 1 Lu px 146 -2.233556 2 F dyy
148 -2.233556 2 F dzz 50 2.217343 1 Lu dyy
Vector 102 Occ=0.000000D+00 E= 4.202491D+00
MO Center= -1.0D-01, 6.4D-12, 1.6D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 20.765967 1 Lu s 7 14.382745 1 Lu s
6 -12.194880 1 Lu s 50 -10.058603 1 Lu dyy
52 -10.058600 1 Lu dzz 47 -9.727851 1 Lu dxx
9 6.405585 1 Lu s 41 -4.893710 1 Lu dxx
44 -4.914542 1 Lu dyy 46 -4.914541 1 Lu dzz
Vector 103 Occ=0.000000D+00 E= 4.305480D+00
MO Center= 2.1D-01, -7.7D-10, -7.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 23.521636 1 Lu s 7 16.635276 1 Lu s
6 -13.928035 1 Lu s 47 -11.701144 1 Lu dxx
50 -11.097321 1 Lu dyy 52 -11.097317 1 Lu dzz
9 6.975161 1 Lu s 41 -5.638620 1 Lu dxx
44 -5.594666 1 Lu dyy 46 -5.594664 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.454290D+00
MO Center= 1.7D+00, 6.1D-11, 2.9D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.523089 2 F pz 124 -1.258965 2 F pz
132 -0.964594 2 F pz 25 -0.746823 1 Lu pz
22 -0.583954 1 Lu pz 49 -0.562971 1 Lu dxz
92 0.514489 1 Lu fyyz 94 0.514482 1 Lu fzzz
136 0.509943 2 F pz 87 0.486583 1 Lu fxxz
Vector 105 Occ=0.000000D+00 E= 6.454290D+00
MO Center= 1.7D+00, 3.0D-10, 6.5D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.523089 2 F py 123 -1.258965 2 F py
131 -0.964594 2 F py 24 -0.746814 1 Lu py
21 -0.583948 1 Lu py 48 -0.562971 1 Lu dxy
91 0.514476 1 Lu fyyy 93 0.514483 1 Lu fyzz
135 0.509944 2 F py 86 0.486577 1 Lu fxxy
Vector 106 Occ=0.000000D+00 E= 6.615182D+00
MO Center= 1.2D+00, 1.8D-09, 1.8D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 9.663786 1 Lu px 88 -6.391762 1 Lu fxyy
90 -6.391762 1 Lu fxzz 85 -5.992685 1 Lu fxxx
20 4.715122 1 Lu px 26 4.241880 1 Lu px
95 -3.842124 1 Lu fxxx 98 -3.310875 1 Lu fxyy
100 -3.310875 1 Lu fxzz 75 -2.400996 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 7.005031D+00
MO Center= -2.0D-01, 3.3D-09, -5.3D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 26.784592 1 Lu pz 87 -17.534973 1 Lu fxxz
92 -17.540115 1 Lu fyyz 94 -17.540102 1 Lu fzzz
22 14.433695 1 Lu pz 28 9.227274 1 Lu pz
97 -8.681152 1 Lu fxxz 102 -8.676864 1 Lu fyyz
104 -8.676888 1 Lu fzzz 77 -6.841670 1 Lu fxxz
Vector 108 Occ=0.000000D+00 E= 7.005034D+00
MO Center= -2.0D-01, -7.8D-10, 3.2D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 26.784591 1 Lu py 86 -17.534970 1 Lu fxxy
91 -17.540100 1 Lu fyyy 93 -17.540113 1 Lu fyzz
21 14.433690 1 Lu py 27 9.227270 1 Lu py
96 -8.681151 1 Lu fxxy 101 -8.676885 1 Lu fyyy
103 -8.676862 1 Lu fyzz 76 -6.841668 1 Lu fxxy
Vector 109 Occ=0.000000D+00 E= 7.107967D+00
MO Center= -1.8D-01, 4.0D-09, 4.0D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 25.379780 1 Lu px 85 -16.707793 1 Lu fxxx
88 -16.562145 1 Lu fxyy 90 -16.562146 1 Lu fxzz
20 13.518596 1 Lu px 26 9.104087 1 Lu px
98 -8.509188 1 Lu fxyy 100 -8.509188 1 Lu fxzz
95 -8.206716 1 Lu fxxx 75 -6.423306 1 Lu fxxx
Vector 110 Occ=0.000000D+00 E= 7.199145D+00
MO Center= -2.1D-01, -4.0D-09, -3.9D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.609289 1 Lu dyz 45 -4.778211 1 Lu dyz
109 -4.780136 1 Lu gxxyz 116 -4.796941 1 Lu gyyyz
118 -4.796939 1 Lu gyzzz 57 1.729593 1 Lu dyz
39 1.541711 1 Lu dyz 63 -0.330349 1 Lu dyz
Vector 111 Occ=0.000000D+00 E= 7.199422D+00
MO Center= -2.1D-01, -3.1D-10, -5.3D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.804738 1 Lu dyy 52 -3.804710 1 Lu dzz
44 -2.389096 1 Lu dyy 46 2.389126 1 Lu dzz
108 -2.390114 1 Lu gxxyy 110 2.390103 1 Lu gxxzz
115 -2.398577 1 Lu gyyyy 119 2.398577 1 Lu gzzzz
56 0.864867 1 Lu dyy 58 -0.864861 1 Lu dzz
Vector 112 Occ=0.000000D+00 E= 7.223006D+00
MO Center= -2.1D-01, -5.3D-09, 1.6D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 7.603488 1 Lu dxy 111 -4.827000 1 Lu gxyyy
113 -4.827076 1 Lu gxyzz 106 -4.799768 1 Lu gxxxy
42 -4.766685 1 Lu dxy 54 1.792799 1 Lu dxy
36 1.534151 1 Lu dxy 24 0.860731 1 Lu py
86 -0.572491 1 Lu fxxy 91 -0.556738 1 Lu fyyy
Vector 113 Occ=0.000000D+00 E= 7.223006D+00
MO Center= -2.1D-01, 1.8D-09, -5.2D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.603488 1 Lu dxz 112 -4.827077 1 Lu gxyyz
114 -4.827000 1 Lu gxzzz 107 -4.799770 1 Lu gxxxz
43 -4.766686 1 Lu dxz 55 1.792799 1 Lu dxz
37 1.534151 1 Lu dxz 25 0.860678 1 Lu pz
87 -0.572457 1 Lu fxxz 92 -0.556705 1 Lu fyyz
Vector 114 Occ=0.000000D+00 E= 7.556499D+00
MO Center= 9.6D-02, 2.2D-09, 2.2D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.725227 1 Lu dxx 105 -3.271400 1 Lu gxxxx
41 -2.640287 1 Lu dxx 117 2.563944 1 Lu gyyzz
50 -1.960870 1 Lu dyy 52 -1.960845 1 Lu dzz
44 1.310946 1 Lu dyy 46 1.310931 1 Lu dzz
115 1.282002 1 Lu gyyyy 119 1.281985 1 Lu gzzzz
Vector 115 Occ=0.000000D+00 E= 8.854468D+00
MO Center= -2.0D-01, -2.6D-10, -2.6D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 53.086450 1 Lu s 7 37.450953 1 Lu s
6 -31.197320 1 Lu s 47 -20.682520 1 Lu dxx
50 -20.287250 1 Lu dyy 52 -20.287253 1 Lu dzz
44 -14.612386 1 Lu dyy 46 -14.612383 1 Lu dzz
41 -14.418289 1 Lu dxx 9 6.779069 1 Lu s
Vector 116 Occ=0.000000D+00 E= 9.058780D+00
MO Center= 1.7D+00, -8.5D-14, -6.7D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974684 2 F dyy 142 -0.974684 2 F dzz
146 -0.452637 2 F dyy 148 0.452637 2 F dzz
98 0.076915 1 Lu fxyy 100 -0.076915 1 Lu fxzz
78 -0.074821 1 Lu fxyy 80 0.074821 1 Lu fxzz
108 0.072749 1 Lu gxxyy 110 -0.072751 1 Lu gxxzz
Vector 117 Occ=0.000000D+00 E= 9.058820D+00
MO Center= 1.7D+00, -1.9D-13, -1.5D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.949367 2 F dyz 147 -0.905290 2 F dyz
99 0.153825 1 Lu fxyz 79 -0.149657 1 Lu fxyz
109 0.145543 1 Lu gxxyz 69 0.112151 1 Lu fxyz
116 -0.099535 1 Lu gyyyz 118 -0.099535 1 Lu gyzzz
57 0.070554 1 Lu dyz 51 0.056220 1 Lu dyz
Vector 118 Occ=0.000000D+00 E= 9.260050D+00
MO Center= 1.6D+00, 9.7D-14, 1.3D-11, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.971774 2 F dxz 145 -1.082583 2 F dxz
107 -0.401970 1 Lu gxxxz 28 -0.304880 1 Lu pz
97 -0.281466 1 Lu fxxz 55 -0.269491 1 Lu dxz
77 0.239232 1 Lu fxxz 102 0.225793 1 Lu fyyz
104 0.225794 1 Lu fzzz 87 0.210752 1 Lu fxxz
Vector 119 Occ=0.000000D+00 E= 9.260050D+00
MO Center= 1.6D+00, 1.2D-11, 2.5D-13, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.971774 2 F dxy 144 -1.082583 2 F dxy
106 -0.401969 1 Lu gxxxy 27 -0.304880 1 Lu py
96 -0.281466 1 Lu fxxy 54 -0.269492 1 Lu dxy
76 0.239232 1 Lu fxxy 101 0.225794 1 Lu fyyy
103 0.225794 1 Lu fyzz 86 0.210752 1 Lu fxxy
Vector 120 Occ=0.000000D+00 E= 9.831581D+00
MO Center= 1.6D+00, -2.7D-13, 2.9D-13, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.597271 1 Lu s 7 2.516032 1 Lu s
6 -2.162143 1 Lu s 129 2.117098 2 F s
50 -1.617627 1 Lu dyy 52 -1.617627 1 Lu dzz
26 -1.529635 1 Lu px 20 -1.466378 1 Lu px
85 1.249930 1 Lu fxxx 130 -1.255382 2 F px
Vector 121 Occ=0.000000D+00 E= 1.089420D+01
MO Center= -2.1D-01, -1.9D-10, -1.4D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.712053 1 Lu fyzz 93 -2.581421 1 Lu fyzz
73 -1.992638 1 Lu fyzz 81 -1.237831 1 Lu fyyy
82 -1.010599 1 Lu fyyz 91 0.859630 1 Lu fyyy
103 0.816891 1 Lu fyzz 92 0.702792 1 Lu fyyz
71 0.664104 1 Lu fyyy 72 0.542493 1 Lu fyyz
Vector 122 Occ=0.000000D+00 E= 1.089420D+01
MO Center= -2.1D-01, -1.0D-10, -1.7D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.712044 1 Lu fyyz 92 -2.581436 1 Lu fyyz
72 -1.992640 1 Lu fyyz 84 -1.237840 1 Lu fzzz
83 1.010601 1 Lu fyzz 94 0.859615 1 Lu fzzz
102 0.816887 1 Lu fyyz 93 -0.702788 1 Lu fyzz
74 0.664103 1 Lu fzzz 73 -0.542493 1 Lu fyzz
Vector 123 Occ=0.000000D+00 E= 1.090661D+01
MO Center= -2.1D-01, -3.5D-10, -3.4D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.284658 1 Lu fxyz 89 -4.381801 1 Lu fxyz
69 -3.369062 1 Lu fxyz 99 1.399608 1 Lu fxyz
147 -0.070020 2 F dyz 141 0.068271 2 F dyz
Vector 124 Occ=0.000000D+00 E= 1.090672D+01
MO Center= -2.1D-01, -1.6D-10, -1.6D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.142333 1 Lu fxyy 80 -3.142342 1 Lu fxzz
88 -2.190947 1 Lu fxyy 90 2.190939 1 Lu fxzz
68 -1.684521 1 Lu fxyy 70 1.684521 1 Lu fxzz
98 0.699829 1 Lu fxyy 100 -0.699833 1 Lu fxzz
146 -0.035009 2 F dyy 148 0.035009 2 F dzz
Vector 125 Occ=0.000000D+00 E= 1.098503D+01
MO Center= -2.1D-01, -2.0D-10, -6.4D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 4.045506 1 Lu fxxz 87 -2.821415 1 Lu fxxz
67 -2.120217 1 Lu fxxz 97 1.077574 1 Lu fxxz
82 -0.958603 1 Lu fyyz 84 -0.959064 1 Lu fzzz
92 0.784482 1 Lu fyyz 94 0.784816 1 Lu fzzz
72 0.533932 1 Lu fyyz 74 0.534175 1 Lu fzzz
Vector 126 Occ=0.000000D+00 E= 1.098503D+01
MO Center= -2.1D-01, -4.7D-11, -2.0D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.045509 1 Lu fxxy 86 -2.821410 1 Lu fxxy
66 -2.120217 1 Lu fxxy 96 1.077575 1 Lu fxxy
81 -0.959058 1 Lu fyyy 83 -0.958604 1 Lu fyzz
91 0.784819 1 Lu fyyy 93 0.784490 1 Lu fyzz
71 0.534175 1 Lu fyyy 73 0.533935 1 Lu fyzz
Vector 127 Occ=0.000000D+00 E= 1.116865D+01
MO Center= -2.2D-01, -3.2D-10, -3.2D-10, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.409803 1 Lu fxyy 80 2.409801 1 Lu fxzz
88 -2.135268 1 Lu fxyy 90 -2.135266 1 Lu fxzz
75 -1.778352 1 Lu fxxx 68 -1.307297 1 Lu fxyy
70 -1.307296 1 Lu fxzz 98 1.212715 1 Lu fxyy
100 1.212714 1 Lu fxzz 85 1.141108 1 Lu fxxx
Vector 128 Occ=0.000000D+00 E= 1.350926D+01
MO Center= -2.1D-01, -5.9D-10, 2.3D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 32.552195 1 Lu py 24 23.533903 1 Lu py
86 -19.310804 1 Lu fxxy 91 -19.301069 1 Lu fyyy
93 -19.300922 1 Lu fyzz 76 -13.970418 1 Lu fxxy
81 -13.980994 1 Lu fyyy 83 -13.981150 1 Lu fyzz
18 -10.893088 1 Lu py 27 6.173428 1 Lu py
Vector 129 Occ=0.000000D+00 E= 1.350926D+01
MO Center= -2.1D-01, 4.8D-11, -5.7D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 32.552194 1 Lu pz 25 23.533896 1 Lu pz
87 -19.310800 1 Lu fxxz 92 -19.300916 1 Lu fyyz
94 -19.301066 1 Lu fzzz 77 -13.970417 1 Lu fxxz
82 -13.981152 1 Lu fyyz 84 -13.980991 1 Lu fzzz
19 -10.893087 1 Lu pz 28 6.173427 1 Lu pz
Vector 130 Occ=0.000000D+00 E= 1.356854D+01
MO Center= -2.1D-01, 1.2D-10, 1.2D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.684365 1 Lu px 23 23.866339 1 Lu px
85 -19.568651 1 Lu fxxx 88 -19.506324 1 Lu fxyy
90 -19.506325 1 Lu fxzz 75 -14.030988 1 Lu fxxx
78 -14.073073 1 Lu fxyy 80 -14.073072 1 Lu fxzz
17 -10.993853 1 Lu px 26 6.554513 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.031865D+01
MO Center= -2.1D-01, 4.5D-10, 4.6D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.406140 1 Lu s 7 32.119830 1 Lu s
41 -15.228436 1 Lu dxx 44 -15.248961 1 Lu dyy
46 -15.248960 1 Lu dzz 47 -15.128623 1 Lu dxx
50 -15.081521 1 Lu dyy 52 -15.081521 1 Lu dzz
6 -12.483713 1 Lu s 5 -11.176195 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.299968D+01
MO Center= 1.7D+00, 2.0D-12, 2.0D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.441633 2 F s 129 5.939019 2 F s
133 -3.597930 2 F s 137 -3.376173 2 F dxx
140 -3.375904 2 F dyy 142 -3.375904 2 F dzz
143 -2.811230 2 F dxx 146 -2.808794 2 F dyy
148 -2.808794 2 F dzz 121 -2.132209 2 F s
Vector 133 Occ=0.000000D+00 E= 2.528090D+01
MO Center= -2.1D-01, -2.3D-11, -2.5D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 33.651756 1 Lu pz 25 16.159719 1 Lu pz
77 -15.668481 1 Lu fxxz 82 -15.669267 1 Lu fyyz
84 -15.669246 1 Lu fzzz 87 -14.832962 1 Lu fxxz
92 -14.832234 1 Lu fyyz 94 -14.832264 1 Lu fzzz
97 -3.986180 1 Lu fxxz 102 -3.986376 1 Lu fyyz
Vector 134 Occ=0.000000D+00 E= 2.528090D+01
MO Center= -2.1D-01, -2.5D-10, -2.8D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 33.651756 1 Lu py 24 16.159721 1 Lu py
76 -15.668481 1 Lu fxxy 81 -15.669246 1 Lu fyyy
83 -15.669267 1 Lu fyzz 86 -14.832962 1 Lu fxxy
91 -14.832265 1 Lu fyyy 93 -14.832236 1 Lu fyzz
96 -3.986180 1 Lu fxxy 101 -3.986361 1 Lu fyyy
Vector 135 Occ=0.000000D+00 E= 2.532166D+01
MO Center= -2.0D-01, 9.8D-11, 9.8D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.884171 1 Lu px 23 16.447106 1 Lu px
75 -15.769328 1 Lu fxxx 78 -15.787597 1 Lu fxyy
80 -15.787597 1 Lu fxzz 85 -15.072689 1 Lu fxxx
88 -15.040729 1 Lu fxyy 90 -15.040730 1 Lu fxzz
26 4.257323 1 Lu px 98 -4.196306 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.460486D+01
MO Center= -2.1D-01, -1.8D-11, -1.0D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.972999 1 Lu pz 77 -18.807439 1 Lu fxxz
82 -18.807041 1 Lu fyyz 84 -18.807037 1 Lu fzzz
19 17.763032 1 Lu pz 67 -17.082266 1 Lu fxxz
72 -17.082364 1 Lu fyyz 74 -17.082365 1 Lu fzzz
25 13.678101 1 Lu pz 87 -12.942339 1 Lu fxxz
Vector 137 Occ=0.000000D+00 E= 6.460486D+01
MO Center= -2.1D-01, -9.3D-10, 1.8D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.973000 1 Lu py 76 -18.807439 1 Lu fxxy
81 -18.807037 1 Lu fyyy 83 -18.807041 1 Lu fyzz
18 17.763032 1 Lu py 66 -17.082266 1 Lu fxxy
71 -17.082365 1 Lu fyyy 73 -17.082364 1 Lu fyzz
24 13.678102 1 Lu py 86 -12.942340 1 Lu fxxy
Vector 138 Occ=0.000000D+00 E= 6.466377D+01
MO Center= -2.1D-01, -8.8D-11, -8.8D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.181042 1 Lu px 75 -18.909837 1 Lu fxxx
78 -18.916676 1 Lu fxyy 80 -18.916676 1 Lu fxzz
17 17.714135 1 Lu px 65 -17.100520 1 Lu fxxx
68 -17.098877 1 Lu fxyy 70 -17.098877 1 Lu fxzz
23 13.901607 1 Lu px 85 -13.127505 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.115987D+01
MO Center= -2.1D-01, 1.4D-10, 1.5D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.300748 1 Lu s 35 -8.061278 1 Lu dxx
38 -8.061172 1 Lu dyy 40 -8.061172 1 Lu dzz
8 3.424546 1 Lu s 5 2.681636 1 Lu s
2 -2.312286 1 Lu s 7 2.272453 1 Lu s
3 2.080038 1 Lu s 41 -1.834831 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.506367D+01
MO Center= 1.7D+00, -4.1D-14, -4.0D-14, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.169136 2 F s 129 5.018067 2 F s
121 -4.202494 2 F s 133 -3.274183 2 F s
120 2.760923 2 F s 143 -2.152492 2 F dxx
146 -2.144857 2 F dyy 148 -2.144857 2 F dzz
137 -2.087870 2 F dxx 140 -2.088784 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.034888D+02
MO Center= -2.1D-01, -1.0D-09, -1.0D-09, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.983784 1 Lu s 3 -11.333600 1 Lu s
7 10.730183 1 Lu s 5 -9.129828 1 Lu s
4 8.413605 1 Lu s 6 -7.588090 1 Lu s
2 6.420216 1 Lu s 41 -4.960523 1 Lu dxx
44 -4.967105 1 Lu dyy 46 -4.967105 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.266528D+02
MO Center= -2.1D-01, 2.2D-10, 2.5D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 13.205313 1 Lu pz 13 7.217272 1 Lu pz
25 5.699333 1 Lu pz 77 -5.662650 1 Lu fxxz
82 -5.662395 1 Lu fyyz 84 -5.662395 1 Lu fzzz
87 -5.330487 1 Lu fxxz 92 -5.331007 1 Lu fyyz
94 -5.331009 1 Lu fzzz 16 4.653440 1 Lu pz
Vector 143 Occ=0.000000D+00 E= 1.266528D+02
MO Center= -2.1D-01, 2.0D-09, -1.8D-10, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 13.205313 1 Lu py 12 7.217272 1 Lu py
24 5.699334 1 Lu py 76 -5.662650 1 Lu fxxy
81 -5.662395 1 Lu fyyy 83 -5.662395 1 Lu fyzz
86 -5.330487 1 Lu fxxy 91 -5.331009 1 Lu fyyy
93 -5.331007 1 Lu fyzz 15 4.653440 1 Lu py
Vector 144 Occ=0.000000D+00 E= 1.266711D+02
MO Center= -2.1D-01, -1.1D-10, -1.1D-10, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.360632 1 Lu px 11 7.241375 1 Lu px
23 5.824346 1 Lu px 75 -5.738325 1 Lu fxxx
78 -5.741314 1 Lu fxyy 80 -5.741314 1 Lu fxzz
85 -5.437452 1 Lu fxxx 88 -5.430073 1 Lu fxyy
90 -5.430073 1 Lu fxzz 14 4.675326 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.542827D+02
MO Center= -2.1D-01, 1.2D-10, 1.2D-10, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.313814 1 Lu s 3 18.950590 1 Lu s
35 -18.180261 1 Lu dxx 38 -18.180116 1 Lu dyy
40 -18.180116 1 Lu dzz 2 -14.813079 1 Lu s
4 -8.170576 1 Lu s 5 7.901575 1 Lu s
8 6.247652 1 Lu s 7 3.550592 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.389507D+02
MO Center= -2.1D-01, -1.5D-10, -1.5D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.189682 1 Lu s 35 -86.264730 1 Lu dxx
38 -86.261325 1 Lu dyy 40 -86.261325 1 Lu dzz
8 60.615631 1 Lu s 7 41.491123 1 Lu s
2 -34.741601 1 Lu s 3 32.216622 1 Lu s
41 -27.930572 1 Lu dxx 44 -27.948654 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.728107D+02
MO Center= -2.1D-01, -3.0D-11, -3.0D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.323844 1 Lu s 35 -66.638413 1 Lu dxx
38 -66.635293 1 Lu dyy 40 -66.635293 1 Lu dzz
8 52.294069 1 Lu s 7 36.646508 1 Lu s
41 -23.699896 1 Lu dxx 44 -23.716482 1 Lu dyy
46 -23.716482 1 Lu dzz 47 -16.134927 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.523624D+01
MO Center= 1.7D+00, -7.4D-14, -7.6D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550063 2 F s 121 0.467611 2 F s
Vector 2 Occ=1.000000D+00 E=-1.931818D+01
MO Center= -2.1D-01, -1.7D-09, -1.8D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020219 1 Lu s 5 -1.001490 1 Lu s
3 -0.598874 1 Lu s 6 -0.447368 1 Lu s
2 0.207772 1 Lu s 8 0.052874 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.273006D+01
MO Center= -2.1D-01, -6.5D-10, 1.3D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.451714 1 Lu pz 19 -0.365904 1 Lu pz
16 0.278533 1 Lu pz 12 -0.109641 1 Lu py
18 0.088813 1 Lu py 15 -0.067606 1 Lu py
22 0.029973 1 Lu pz
Vector 4 Occ=1.000000D+00 E=-1.273006D+01
MO Center= -2.1D-01, 2.0D-09, 8.4D-11, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.451714 1 Lu py 18 -0.365904 1 Lu py
15 0.278533 1 Lu py 13 0.109641 1 Lu pz
19 -0.088813 1 Lu pz 16 0.067606 1 Lu pz
21 0.029973 1 Lu py
Vector 5 Occ=1.000000D+00 E=-1.272443D+01
MO Center= -2.1D-01, -4.1D-10, -4.1D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.465088 1 Lu px 17 -0.376366 1 Lu px
14 0.286723 1 Lu px 20 0.030750 1 Lu px
Vector 6 Occ=1.000000D+00 E=-6.048089D+00
MO Center= -2.1D-01, 1.9D-10, 1.9D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.445923 1 Lu dyz 45 0.399995 1 Lu dyz
51 0.090248 1 Lu dyz 109 -0.026281 1 Lu gxxyz
116 -0.025765 1 Lu gyyyz 118 -0.025765 1 Lu gyzzz
Vector 7 Occ=1.000000D+00 E=-6.048086D+00
MO Center= -2.1D-01, -1.6D-10, -1.7D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722958 1 Lu dyy 40 -0.722964 1 Lu dzz
44 0.199997 1 Lu dyy 46 -0.199999 1 Lu dzz
50 0.045124 1 Lu dyy 52 -0.045124 1 Lu dzz
Vector 8 Occ=1.000000D+00 E=-6.044483D+00
MO Center= -2.1D-01, -2.9D-11, -3.1D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.025087 1 Lu dxy 37 -1.020363 1 Lu dxz
42 0.283032 1 Lu dxy 43 -0.281728 1 Lu dxz
48 0.064140 1 Lu dxy 49 -0.063844 1 Lu dxz
Vector 9 Occ=1.000000D+00 E=-6.044483D+00
MO Center= -2.1D-01, -1.9D-10, -1.8D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.020363 1 Lu dxy 37 1.025087 1 Lu dxz
42 0.281728 1 Lu dxy 43 0.283032 1 Lu dxz
48 0.063844 1 Lu dxy 49 0.064140 1 Lu dxz
Vector 10 Occ=1.000000D+00 E=-6.043143D+00
MO Center= -2.1D-01, -1.6D-10, -1.6D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835395 1 Lu dxx 38 -0.417592 1 Lu dyy
40 -0.417581 1 Lu dzz 41 0.231082 1 Lu dxx
44 -0.113943 1 Lu dyy 46 -0.113940 1 Lu dzz
47 0.054713 1 Lu dxx
Vector 11 Occ=1.000000D+00 E=-2.625659D+00
MO Center= -2.1D-01, 1.2D-09, 1.2D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.776887 1 Lu s 8 -0.779002 1 Lu s
7 -0.617332 1 Lu s 4 -0.530873 1 Lu s
6 0.333047 1 Lu s 3 0.277077 1 Lu s
2 -0.086660 1 Lu s 117 0.043949 1 Lu gyyzz
108 0.041882 1 Lu gxxyy 110 0.041882 1 Lu gxxzz
Vector 12 Occ=1.000000D+00 E=-1.455799D+00
MO Center= 2.5D-01, -6.7D-11, -7.3D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.427260 1 Lu px 20 0.376707 1 Lu px
11 0.297973 1 Lu px 125 0.267524 2 F s
129 0.195162 2 F s 14 0.146827 1 Lu px
17 -0.093895 1 Lu px 121 -0.090995 2 F s
26 0.071944 1 Lu px 95 0.060612 1 Lu fxxx
Vector 13 Occ=1.000000D+00 E=-1.409553D+00
MO Center= -2.1D-01, 2.9D-10, -1.9D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.479633 1 Lu pz 22 0.438072 1 Lu pz
13 0.356477 1 Lu pz 16 0.175465 1 Lu pz
28 0.112588 1 Lu pz 19 -0.105628 1 Lu pz
92 0.083374 1 Lu fyyz 94 0.083372 1 Lu fzzz
87 0.080127 1 Lu fxxz 102 0.053734 1 Lu fyyz
Vector 14 Occ=1.000000D+00 E=-1.409552D+00
MO Center= -2.1D-01, -2.0D-09, 2.7D-10, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.479631 1 Lu py 21 0.438072 1 Lu py
12 0.356477 1 Lu py 15 0.175465 1 Lu py
27 0.112588 1 Lu py 18 -0.105628 1 Lu py
91 0.083373 1 Lu fyyy 93 0.083376 1 Lu fyzz
86 0.080128 1 Lu fxxy 101 0.053599 1 Lu fyyy
Vector 15 Occ=1.000000D+00 E=-1.262029D+00
MO Center= 1.2D+00, 1.7D-10, 1.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.508667 2 F s 129 0.414451 2 F s
23 -0.259892 1 Lu px 20 -0.229589 1 Lu px
11 -0.193420 1 Lu px 121 -0.171615 2 F s
120 -0.112179 2 F s 14 -0.094826 1 Lu px
26 -0.063484 1 Lu px 88 -0.062152 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-7.316799D-01
MO Center= -2.1D-01, 4.7D-10, 4.8D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.215794 1 Lu fyzz 72 1.059752 1 Lu fyyz
83 0.559661 1 Lu fyzz 82 0.487831 1 Lu fyyz
71 -0.405252 1 Lu fyyy 93 0.398680 1 Lu fyzz
74 -0.353250 1 Lu fzzz 92 0.347511 1 Lu fyyz
81 -0.186534 1 Lu fyyy 84 -0.162598 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-7.316799D-01
MO Center= -2.1D-01, 6.4D-10, 6.5D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.215786 1 Lu fyyz 73 -1.059760 1 Lu fyzz
82 0.559658 1 Lu fyyz 83 -0.487835 1 Lu fyzz
74 -0.405261 1 Lu fzzz 92 0.398677 1 Lu fyyz
71 0.353242 1 Lu fyyy 93 -0.347513 1 Lu fyzz
84 -0.186538 1 Lu fzzz 81 0.162595 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-7.284904D-01
MO Center= -2.1D-01, -1.6D-09, -1.7D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634604 1 Lu fxyz 79 1.211659 1 Lu fxyz
89 0.863888 1 Lu fxyz 99 0.327962 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-7.284793D-01
MO Center= -2.1D-01, 6.1D-10, 7.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317210 1 Lu fxyy 70 -1.317421 1 Lu fxzz
78 0.605790 1 Lu fxyy 80 -0.605887 1 Lu fxzz
88 0.431907 1 Lu fxyy 90 -0.431977 1 Lu fxzz
98 0.163907 1 Lu fxyy 100 -0.163932 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-7.277562D-01
MO Center= -1.6D-01, 2.4D-09, 2.5D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.007145 1 Lu fxyy 70 1.006869 1 Lu fxzz
65 -0.671727 1 Lu fxxx 78 0.462874 1 Lu fxyy
80 0.462746 1 Lu fxzz 88 0.333854 1 Lu fxyy
90 0.333764 1 Lu fxzz 75 -0.308358 1 Lu fxxx
85 -0.218559 1 Lu fxxx 98 0.119453 1 Lu fxyy
Vector 21 Occ=1.000000D+00 E=-7.273994D-01
MO Center= -2.0D-01, 1.8D-09, -3.4D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.657087 1 Lu fxxz 77 0.760069 1 Lu fxxz
87 0.539900 1 Lu fxxz 72 -0.414437 1 Lu fyyz
74 -0.414436 1 Lu fzzz 97 0.208974 1 Lu fxxz
82 -0.192206 1 Lu fyyz 84 -0.192202 1 Lu fzzz
92 -0.139283 1 Lu fyyz 94 -0.139288 1 Lu fzzz
Vector 22 Occ=1.000000D+00 E=-7.273993D-01
MO Center= -2.0D-01, -3.2D-09, 1.9D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.657087 1 Lu fxxy 76 0.760069 1 Lu fxxy
86 0.539899 1 Lu fxxy 71 -0.414451 1 Lu fyyy
73 -0.414392 1 Lu fyzz 96 0.208973 1 Lu fxxy
81 -0.192209 1 Lu fyyy 83 -0.192186 1 Lu fyzz
91 -0.139293 1 Lu fyyy 93 -0.139269 1 Lu fyzz
Vector 23 Occ=1.000000D+00 E=-5.468505D-01
MO Center= 1.5D+00, 5.8D-10, 5.8D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.430482 2 F px 130 0.380603 2 F px
122 0.295580 2 F px 68 -0.165129 1 Lu fxyy
70 -0.165130 1 Lu fxzz 53 -0.113272 1 Lu dxx
65 0.109502 1 Lu fxxx 23 0.093978 1 Lu px
26 0.086164 1 Lu px 5 -0.085574 1 Lu s
Vector 24 Occ=1.000000D+00 E=-5.321242D-01
MO Center= 1.6D+00, -3.4D-11, -1.8D-10, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.433535 2 F pz 132 0.404266 2 F pz
124 0.298874 2 F pz 67 -0.168367 1 Lu fxxz
55 0.135611 1 Lu dxz 77 -0.079095 1 Lu fxxz
49 0.073343 1 Lu dxz 87 -0.070046 1 Lu fxxz
37 -0.067663 1 Lu dxz 136 0.057489 2 F pz
Vector 25 Occ=1.000000D+00 E=-5.321241D-01
MO Center= 1.6D+00, -1.9D-10, -4.0D-11, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.433535 2 F py 131 0.404266 2 F py
123 0.298874 2 F py 66 -0.168366 1 Lu fxxy
54 0.135611 1 Lu dxy 76 -0.079095 1 Lu fxxy
48 0.073343 1 Lu dxy 86 -0.070046 1 Lu fxxy
36 -0.067662 1 Lu dxy 135 0.057490 2 F py
Vector 26 Occ=0.000000D+00 E=-1.160996D-01
MO Center= -1.3D-01, 1.1D-09, 1.1D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.551625 1 Lu s 8 -1.285050 1 Lu s
133 -0.990697 2 F s 7 -0.858298 1 Lu s
29 0.758376 1 Lu px 6 0.583621 1 Lu s
26 -0.507556 1 Lu px 50 0.410552 1 Lu dyy
52 0.410549 1 Lu dzz 134 0.280416 2 F px
Vector 27 Occ=0.000000D+00 E=-3.036097D-02
MO Center= -2.1D-01, -7.5D-09, -7.6D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.171100 1 Lu dyz 51 0.573081 1 Lu dyz
63 0.465655 1 Lu dyz 39 -0.389170 1 Lu dyz
109 -0.144209 1 Lu gxxyz 116 -0.134365 1 Lu gyyyz
118 -0.134363 1 Lu gyzzz 45 0.106794 1 Lu dyz
99 -0.025230 1 Lu fxyz
Vector 28 Occ=0.000000D+00 E=-2.947481D-02
MO Center= -2.1D-01, -3.7D-09, -3.8D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.585669 1 Lu dyy 58 -0.585668 1 Lu dzz
50 0.286804 1 Lu dyy 52 -0.286794 1 Lu dzz
62 0.231084 1 Lu dyy 64 -0.231087 1 Lu dzz
38 -0.195043 1 Lu dyy 40 0.195044 1 Lu dzz
108 -0.071357 1 Lu gxxyy 110 0.071352 1 Lu gxxzz
Vector 29 Occ=0.000000D+00 E= 1.246337D-02
MO Center= -4.5D-01, 2.6D-10, -2.6D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.107616 1 Lu dxz 28 -0.613473 1 Lu pz
49 0.562451 1 Lu dxz 61 0.532169 1 Lu dxz
37 -0.402634 1 Lu dxz 102 0.246404 1 Lu fyyz
104 0.246749 1 Lu fzzz 97 0.196936 1 Lu fxxz
25 0.158538 1 Lu pz 132 -0.150051 2 F pz
Vector 30 Occ=0.000000D+00 E= 1.246392D-02
MO Center= -4.5D-01, -2.7D-08, 1.5D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.107620 1 Lu dxy 27 -0.613482 1 Lu py
48 0.562452 1 Lu dxy 60 0.532169 1 Lu dxy
36 -0.402633 1 Lu dxy 101 0.246751 1 Lu fyyy
103 0.246407 1 Lu fyzz 96 0.196938 1 Lu fxxy
24 0.158546 1 Lu py 131 -0.150052 2 F py
Vector 31 Occ=0.000000D+00 E= 2.178229D-02
MO Center= -1.0D+00, 2.2D-08, 2.2D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.025339 1 Lu px 29 0.576483 1 Lu px
95 -0.521836 1 Lu fxxx 98 -0.522175 1 Lu fxyy
100 -0.522175 1 Lu fxzz 8 0.504766 1 Lu s
53 -0.472924 1 Lu dxx 133 -0.355878 2 F s
7 0.349453 1 Lu s 47 -0.349836 1 Lu dxx
Vector 32 Occ=0.000000D+00 E= 3.197646D-02
MO Center= 2.7D-01, 1.8D-09, 6.4D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.197440 1 Lu py 96 -0.621237 1 Lu fxxy
60 0.607414 1 Lu dxy 101 -0.551972 1 Lu fyyy
103 -0.551081 1 Lu fyzz 30 0.530312 1 Lu py
33 0.350018 1 Lu py 24 -0.188326 1 Lu py
131 -0.179228 2 F py 21 -0.174265 1 Lu py
Vector 33 Occ=0.000000D+00 E= 3.197737D-02
MO Center= 2.7D-01, 6.4D-09, 1.8D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.197421 1 Lu pz 97 -0.621228 1 Lu fxxz
61 0.607411 1 Lu dxz 102 -0.551071 1 Lu fyyz
104 -0.551964 1 Lu fzzz 31 0.530304 1 Lu pz
34 0.350031 1 Lu pz 25 -0.188319 1 Lu pz
132 -0.179226 2 F pz 22 -0.174260 1 Lu pz
Vector 34 Occ=0.000000D+00 E= 5.446818D-02
MO Center= 1.9D+00, -4.7D-09, -4.9D-09, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.171245 1 Lu s 32 0.845858 1 Lu px
62 -0.834450 1 Lu dyy 64 -0.834448 1 Lu dzz
9 0.774155 1 Lu s 133 -0.738048 2 F s
56 -0.511755 1 Lu dyy 58 -0.511753 1 Lu dzz
26 0.404615 1 Lu px 134 0.284799 2 F px
Vector 35 Occ=0.000000D+00 E= 1.625499D-01
MO Center= -2.2D+00, -1.9D-07, -2.0D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.515123 1 Lu s 9 2.044082 1 Lu s
59 -2.015271 1 Lu dxx 62 -1.869950 1 Lu dyy
64 -1.869941 1 Lu dzz 53 -1.140931 1 Lu dxx
56 -0.961038 1 Lu dyy 58 -0.961045 1 Lu dzz
32 -0.826841 1 Lu px 26 -0.600277 1 Lu px
Vector 36 Occ=0.000000D+00 E= 1.692231D-01
MO Center= 1.4D-01, -1.7D-09, 1.9D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.716538 1 Lu pz 34 -1.451383 1 Lu pz
28 -0.818025 1 Lu pz 25 -0.559636 1 Lu pz
102 0.377250 1 Lu fyyz 104 0.376692 1 Lu fzzz
136 -0.361035 2 F pz 97 0.341952 1 Lu fxxz
87 0.305639 1 Lu fxxz 22 -0.298039 1 Lu pz
Vector 37 Occ=0.000000D+00 E= 1.692240D-01
MO Center= 1.4D-01, 1.9D-07, 2.0D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.716528 1 Lu py 33 -1.451379 1 Lu py
27 -0.818011 1 Lu py 24 -0.559639 1 Lu py
101 0.376688 1 Lu fyyy 103 0.377245 1 Lu fyzz
135 -0.361047 2 F py 96 0.341947 1 Lu fxxy
86 0.305640 1 Lu fxxy 21 -0.298040 1 Lu py
Vector 38 Occ=0.000000D+00 E= 2.024974D-01
MO Center= 4.4D-01, 3.0D-10, 3.5D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.488209 1 Lu px 133 -2.137135 2 F s
26 -1.961525 1 Lu px 10 -1.900225 1 Lu s
59 1.908580 1 Lu dxx 32 -1.219193 1 Lu px
9 1.068588 1 Lu s 98 0.859348 1 Lu fxyy
100 0.859348 1 Lu fxzz 95 0.777223 1 Lu fxxx
Vector 39 Occ=0.000000D+00 E= 2.496846D-01
MO Center= 2.0D+00, -3.6D-09, -3.6D-09, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.740914 1 Lu s 134 2.301169 2 F px
133 -1.279182 2 F s 29 1.236096 1 Lu px
26 1.227126 1 Lu px 32 -0.780524 1 Lu px
62 -0.634885 1 Lu dyy 64 -0.634900 1 Lu dzz
95 -0.565711 1 Lu fxxx 130 -0.522896 2 F px
Vector 40 Occ=0.000000D+00 E= 2.668933D-01
MO Center= 5.7D-01, -4.7D-09, 5.6D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.056699 1 Lu pz 136 -1.017645 2 F pz
97 -0.876500 1 Lu fxxz 102 -0.877464 1 Lu fyyz
104 -0.877633 1 Lu fzzz 34 0.750823 1 Lu pz
55 0.715551 1 Lu dxz 61 -0.659789 1 Lu dxz
31 -0.527856 1 Lu pz 87 -0.365032 1 Lu fxxz
Vector 41 Occ=0.000000D+00 E= 2.668937D-01
MO Center= 5.7D-01, 5.4D-09, -4.7D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.056733 1 Lu py 135 -1.017652 2 F py
96 -0.876514 1 Lu fxxy 101 -0.877646 1 Lu fyyy
103 -0.877478 1 Lu fyzz 33 0.750839 1 Lu py
54 0.715544 1 Lu dxy 60 -0.659771 1 Lu dxy
30 -0.527873 1 Lu py 86 -0.365036 1 Lu fxxy
Vector 42 Occ=0.000000D+00 E= 3.147799D-01
MO Center= -2.1D-01, 3.9D-09, 4.0D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.849401 1 Lu dyz 57 -0.867405 1 Lu dyz
51 -0.438404 1 Lu dyz 39 0.326734 1 Lu dyz
45 -0.139657 1 Lu dyz 116 -0.038574 1 Lu gyyyz
118 -0.038575 1 Lu gyzzz 109 -0.036399 1 Lu gxxyz
Vector 43 Occ=0.000000D+00 E= 3.162639D-01
MO Center= -2.1D-01, 4.1D-09, 4.1D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.925062 1 Lu dyy 64 -0.925201 1 Lu dzz
56 -0.432317 1 Lu dyy 58 0.432256 1 Lu dzz
50 -0.218907 1 Lu dyy 52 0.218882 1 Lu dzz
38 0.163009 1 Lu dyy 40 -0.163011 1 Lu dzz
44 -0.069705 1 Lu dyy 46 0.069695 1 Lu dzz
Vector 44 Occ=0.000000D+00 E= 3.529861D-01
MO Center= -9.6D-01, -1.2D-07, -1.2D-07, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 3.038683 1 Lu dxx 133 -2.331513 2 F s
9 -1.902474 1 Lu s 10 -1.507280 1 Lu s
26 -0.950240 1 Lu px 29 0.864928 1 Lu px
56 0.782728 1 Lu dyy 58 0.782720 1 Lu dzz
129 0.664363 2 F s 62 0.643616 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 3.545300D-01
MO Center= 2.3D-01, -2.2D-09, 1.2D-07, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.673027 1 Lu dxz 136 -1.968400 2 F pz
28 -1.339890 1 Lu pz 31 1.134709 1 Lu pz
102 0.540698 1 Lu fyyz 104 0.540668 1 Lu fzzz
55 -0.456590 1 Lu dxz 97 0.452908 1 Lu fxxz
132 0.428640 2 F pz 49 -0.266522 1 Lu dxz
Vector 46 Occ=0.000000D+00 E= 3.545309D-01
MO Center= 2.3D-01, 1.2D-07, -1.1D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.673027 1 Lu dxy 135 -1.968394 2 F py
27 -1.339911 1 Lu py 30 1.134712 1 Lu py
101 0.540675 1 Lu fyyy 103 0.540705 1 Lu fyzz
54 -0.456589 1 Lu dxy 96 0.452915 1 Lu fxxy
131 0.428637 2 F py 48 -0.266524 1 Lu dxy
Vector 47 Occ=0.000000D+00 E= 3.891999D-01
MO Center= 2.0D-02, -6.3D-09, -6.5D-09, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.253282 1 Lu s 10 3.949014 1 Lu s
62 -3.063647 1 Lu dyy 64 -3.063610 1 Lu dzz
59 -2.340071 1 Lu dxx 56 -1.511773 1 Lu dyy
58 -1.511787 1 Lu dzz 53 -1.391934 1 Lu dxx
26 1.172572 1 Lu px 134 -0.823848 2 F px
Vector 48 Occ=0.000000D+00 E= 4.900205D-01
MO Center= 8.5D-01, 4.0D-10, 4.0D-10, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.245126 2 F s 9 -10.947436 1 Lu s
29 -6.924217 1 Lu px 134 -4.565001 2 F px
129 -3.064193 2 F s 59 -2.589917 1 Lu dxx
26 -2.212077 1 Lu px 62 1.150876 1 Lu dyy
64 1.150868 1 Lu dzz 95 0.991995 1 Lu fxxx
Vector 49 Occ=0.000000D+00 E= 6.109017D-01
MO Center= -3.9D-01, 4.7D-09, -3.2D-09, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.516492 1 Lu pz 97 -3.376033 1 Lu fxxz
102 -3.320150 1 Lu fyyz 104 -3.320953 1 Lu fzzz
31 -3.190872 1 Lu pz 92 -1.324183 1 Lu fyyz
94 -1.323970 1 Lu fzzz 87 -1.307407 1 Lu fxxz
34 0.849710 1 Lu pz 77 -0.466176 1 Lu fxxz
Vector 50 Occ=0.000000D+00 E= 6.109034D-01
MO Center= -3.9D-01, -3.5D-09, 4.6D-09, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.516479 1 Lu py 96 -3.376026 1 Lu fxxy
101 -3.320944 1 Lu fyyy 103 -3.320142 1 Lu fyzz
30 -3.190871 1 Lu py 91 -1.323960 1 Lu fyyy
93 -1.324173 1 Lu fyzz 86 -1.307397 1 Lu fxxy
33 0.849709 1 Lu py 76 -0.466172 1 Lu fxxy
Vector 51 Occ=0.000000D+00 E= 6.505028D-01
MO Center= -5.9D-01, 1.6D-08, 1.6D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.768602 1 Lu px 29 -5.044451 1 Lu px
95 -3.887733 1 Lu fxxx 98 -3.717464 1 Lu fxyy
100 -3.717461 1 Lu fxzz 133 3.541643 2 F s
9 -3.185160 1 Lu s 88 -1.521940 1 Lu fxyy
90 -1.521941 1 Lu fxzz 85 -1.499324 1 Lu fxxx
Vector 52 Occ=0.000000D+00 E= 7.739663D-01
MO Center= -2.8D-01, 1.7D-09, 1.6D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.099727 1 Lu s 53 -4.422953 1 Lu dxx
56 -4.369280 1 Lu dyy 58 -4.369278 1 Lu dzz
59 -4.115086 1 Lu dxx 62 -3.911547 1 Lu dyy
64 -3.911546 1 Lu dzz 10 3.525272 1 Lu s
47 -1.185941 1 Lu dxx 50 -1.178549 1 Lu dyy
Vector 53 Occ=0.000000D+00 E= 9.421857D-01
MO Center= -2.3D-01, -2.4D-09, -2.3D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.317953 1 Lu dyz 109 -1.647704 1 Lu gxxyz
116 -1.641650 1 Lu gyyyz 118 -1.641652 1 Lu gyzzz
63 -1.258034 1 Lu dyz 45 -0.595610 1 Lu dyz
39 0.578152 1 Lu dyz 51 -0.407990 1 Lu dyz
99 -0.229830 1 Lu fxyz 69 0.045618 1 Lu fxyz
Vector 54 Occ=0.000000D+00 E= 9.430122D-01
MO Center= -2.3D-01, 5.6D-10, 4.4D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.659113 1 Lu dyy 58 -1.659051 1 Lu dzz
108 -0.823292 1 Lu gxxyy 110 0.823299 1 Lu gxxzz
115 -0.820470 1 Lu gyyyy 119 0.820447 1 Lu gzzzz
62 -0.629051 1 Lu dyy 64 0.629055 1 Lu dzz
44 -0.297729 1 Lu dyy 46 0.297736 1 Lu dzz
Vector 55 Occ=0.000000D+00 E= 9.870593D-01
MO Center= -4.3D-01, -9.0D-10, -8.9D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.362021 1 Lu dxx 9 2.211263 1 Lu s
26 1.480128 1 Lu px 56 -1.298619 1 Lu dyy
58 -1.298670 1 Lu dzz 129 -1.189855 2 F s
59 -1.034401 1 Lu dxx 23 -0.977294 1 Lu px
117 0.891468 1 Lu gyyzz 105 -0.858133 1 Lu gxxxx
Vector 56 Occ=0.000000D+00 E= 9.902492D-01
MO Center= -3.9D-01, -2.1D-09, 1.3D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.327866 1 Lu dxy 106 -1.607814 1 Lu gxxxy
111 -1.578389 1 Lu gxyyy 113 -1.578335 1 Lu gxyzz
60 -1.469612 1 Lu dxy 42 -0.582564 1 Lu dxy
36 0.570835 1 Lu dxy 96 -0.480058 1 Lu fxxy
48 -0.444540 1 Lu dxy 135 0.324571 2 F py
Vector 57 Occ=0.000000D+00 E= 9.902498D-01
MO Center= -3.9D-01, 1.4D-09, -1.9D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.327864 1 Lu dxz 107 -1.607811 1 Lu gxxxz
112 -1.578332 1 Lu gxyyz 114 -1.578387 1 Lu gxzzz
61 -1.469606 1 Lu dxz 43 -0.582564 1 Lu dxz
37 0.570836 1 Lu dxz 97 -0.480046 1 Lu fxxz
49 -0.444543 1 Lu dxz 136 0.324568 2 F pz
Vector 58 Occ=0.000000D+00 E= 1.026419D+00
MO Center= -2.1D-01, -2.1D-09, -2.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.515796 1 Lu fyzz 101 -0.838104 1 Lu fyyy
73 -0.517606 1 Lu fyzz 93 -0.387462 1 Lu fyzz
71 0.172041 1 Lu fyyy 91 0.127925 1 Lu fyyy
83 -0.055047 1 Lu fyzz 102 0.047635 1 Lu fyyz
Vector 59 Occ=0.000000D+00 E= 1.026419D+00
MO Center= -2.1D-01, -2.4D-09, -2.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.515778 1 Lu fyyz 104 -0.838122 1 Lu fzzz
72 -0.517606 1 Lu fyyz 92 -0.387461 1 Lu fyyz
74 0.172041 1 Lu fzzz 94 0.127925 1 Lu fzzz
82 -0.055046 1 Lu fyyz 103 -0.047635 1 Lu fyzz
Vector 60 Occ=0.000000D+00 E= 1.029738D+00
MO Center= -1.6D-01, 4.5D-10, 4.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.056898 1 Lu fxyz 69 -0.837955 1 Lu fxyz
89 -0.615002 1 Lu fxyz 57 0.171775 1 Lu dyz
147 0.148454 2 F dyz 79 -0.092363 1 Lu fxyz
116 -0.079341 1 Lu gyyyz 118 -0.079341 1 Lu gyzzz
63 -0.074639 1 Lu dyz 109 -0.066147 1 Lu gxxyz
Vector 61 Occ=0.000000D+00 E= 1.029987D+00
MO Center= -1.6D-01, 1.0D-09, 9.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.028479 1 Lu fxyy 100 -2.028499 1 Lu fxzz
68 -0.418961 1 Lu fxyy 70 0.418960 1 Lu fxzz
88 -0.307458 1 Lu fxyy 90 0.307458 1 Lu fxzz
56 0.084724 1 Lu dyy 58 -0.084741 1 Lu dzz
146 0.074264 2 F dyy 148 -0.074261 2 F dzz
Vector 62 Occ=0.000000D+00 E= 1.065651D+00
MO Center= 9.0D-02, 5.3D-10, 1.4D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.611280 1 Lu fxxz 28 -0.583498 1 Lu pz
67 -0.506236 1 Lu fxxz 136 -0.447789 2 F pz
61 0.360710 1 Lu dxz 31 0.344206 1 Lu pz
104 -0.335518 1 Lu fzzz 102 -0.326908 1 Lu fyyz
87 -0.296871 1 Lu fxxz 132 0.254085 2 F pz
Vector 63 Occ=0.000000D+00 E= 1.065652D+00
MO Center= 9.0D-02, 1.5D-09, 5.5D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.611280 1 Lu fxxy 27 -0.583502 1 Lu py
66 -0.506235 1 Lu fxxy 135 -0.447789 2 F py
60 0.360708 1 Lu dxy 30 0.344207 1 Lu py
101 -0.335518 1 Lu fyyy 103 -0.326901 1 Lu fyzz
86 -0.296875 1 Lu fxxy 131 0.254086 2 F py
Vector 64 Occ=0.000000D+00 E= 1.322802D+00
MO Center= 1.9D+00, 2.1D-09, 2.1D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.368121 2 F s 9 -3.674508 1 Lu s
129 -3.213778 2 F s 29 -2.621185 1 Lu px
95 -2.161972 1 Lu fxxx 130 -1.762533 2 F px
23 1.670539 1 Lu px 26 1.652114 1 Lu px
125 1.156829 2 F s 88 -1.009333 1 Lu fxyy
Vector 65 Occ=0.000000D+00 E= 1.429143D+00
MO Center= 1.7D+00, -3.7D-09, -8.5D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.847601 2 F py 135 -1.253914 2 F py
96 -1.173836 1 Lu fxxy 54 -0.872137 1 Lu dxy
127 -0.803422 2 F py 60 0.760377 1 Lu dxy
24 0.444067 1 Lu py 106 0.258028 1 Lu gxxxy
30 0.253025 1 Lu py 91 -0.242881 1 Lu fyyy
Vector 66 Occ=0.000000D+00 E= 1.429143D+00
MO Center= 1.7D+00, -8.2D-11, -3.7D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.847600 2 F pz 136 -1.253913 2 F pz
97 -1.173858 1 Lu fxxz 55 -0.872138 1 Lu dxz
128 -0.803422 2 F pz 61 0.760376 1 Lu dxz
25 0.444082 1 Lu pz 107 0.258027 1 Lu gxxxz
31 0.253018 1 Lu pz 92 -0.242885 1 Lu fyyz
Vector 67 Occ=0.000000D+00 E= 1.453415D+00
MO Center= 5.9D-01, 6.3D-09, 6.3D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.697902 1 Lu s 133 -4.263872 2 F s
29 2.389051 1 Lu px 134 2.030336 2 F px
129 1.798764 2 F s 56 -1.490870 1 Lu dyy
58 -1.490874 1 Lu dzz 98 -1.426905 1 Lu fxyy
100 -1.426902 1 Lu fxzz 8 1.128842 1 Lu s
Vector 68 Occ=0.000000D+00 E= 1.485911D+00
MO Center= 4.0D-01, -5.4D-09, -5.5D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.090391 1 Lu px 95 -6.375892 1 Lu fxxx
98 -5.495326 1 Lu fxyy 100 -5.495323 1 Lu fxzz
133 -4.944679 2 F s 129 4.772393 2 F s
23 4.340813 1 Lu px 88 -2.976670 1 Lu fxyy
90 -2.976670 1 Lu fxzz 85 -2.889974 1 Lu fxxx
Vector 69 Occ=0.000000D+00 E= 1.504277D+00
MO Center= -2.1D-01, 1.9D-09, 1.4D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 13.601797 1 Lu py 101 -8.203655 1 Lu fyyy
103 -8.204088 1 Lu fyzz 96 -7.945932 1 Lu fxxy
24 5.082954 1 Lu py 86 -3.810233 1 Lu fxxy
91 -3.787319 1 Lu fyyy 93 -3.787390 1 Lu fyzz
30 -2.361606 1 Lu py 21 1.632140 1 Lu py
Vector 70 Occ=0.000000D+00 E= 1.504277D+00
MO Center= -2.1D-01, 1.4D-09, 2.0D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 13.601797 1 Lu pz 102 -8.204094 1 Lu fyyz
104 -8.203650 1 Lu fzzz 97 -7.945930 1 Lu fxxz
25 5.082945 1 Lu pz 87 -3.810229 1 Lu fxxz
92 -3.787386 1 Lu fyyz 94 -3.787316 1 Lu fzzz
31 -2.361606 1 Lu pz 22 1.632141 1 Lu pz
Vector 71 Occ=0.000000D+00 E= 1.613736D+00
MO Center= 4.0D-01, 3.8D-10, 3.7D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.621396 1 Lu px 98 -7.475205 1 Lu fxyy
100 -7.475201 1 Lu fxzz 129 -6.990705 2 F s
133 6.016380 2 F s 95 -5.043320 1 Lu fxxx
29 -4.468486 1 Lu px 85 -2.515498 1 Lu fxxx
88 -2.279411 1 Lu fxyy 90 -2.279412 1 Lu fxzz
Vector 72 Occ=0.000000D+00 E= 1.822198D+00
MO Center= -2.1D-01, -3.4D-10, -3.5D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.265756 1 Lu s 8 11.680316 1 Lu s
7 7.972138 1 Lu s 6 -7.789232 1 Lu s
50 -6.437483 1 Lu dyy 52 -6.437479 1 Lu dzz
47 -6.388119 1 Lu dxx 53 -6.309055 1 Lu dxx
56 -5.329546 1 Lu dyy 58 -5.329550 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 2.024006D+00
MO Center= 1.5D+00, -3.7D-11, -3.7D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.831653 2 F dyy 148 -0.831652 2 F dzz
108 0.779773 1 Lu gxxyy 110 -0.779780 1 Lu gxxzz
98 -0.264200 1 Lu fxyy 100 0.264192 1 Lu fxzz
115 -0.107415 1 Lu gyyyy 119 0.107412 1 Lu gzzzz
68 0.079296 1 Lu fxyy 70 -0.079295 1 Lu fxzz
Vector 74 Occ=0.000000D+00 E= 2.024117D+00
MO Center= 1.5D+00, -1.0D-10, -1.0D-10, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.663223 2 F dyz 109 1.560745 1 Lu gxxyz
99 -0.528223 1 Lu fxyz 116 -0.215000 1 Lu gyyyz
118 -0.215001 1 Lu gyzzz 69 0.158534 1 Lu fxyz
57 -0.155411 1 Lu dyz 89 -0.121639 1 Lu fxyz
79 0.064593 1 Lu fxyz 51 0.042511 1 Lu dyz
Vector 75 Occ=0.000000D+00 E= 2.113327D+00
MO Center= 7.7D-01, -1.5D-11, 3.1D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.081971 1 Lu gxxxz 145 -1.403224 2 F dxz
97 -0.995463 1 Lu fxxz 55 -0.826915 1 Lu dxz
112 -0.671010 1 Lu gxyyz 114 -0.670614 1 Lu gxzzz
49 -0.298346 1 Lu dxz 25 0.230013 1 Lu pz
67 0.170277 1 Lu fxxz 132 0.145384 2 F pz
Vector 76 Occ=0.000000D+00 E= 2.113327D+00
MO Center= 7.7D-01, 3.1D-10, -1.1D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.081971 1 Lu gxxxy 144 -1.403225 2 F dxy
96 -0.995463 1 Lu fxxy 54 -0.826916 1 Lu dxy
111 -0.670608 1 Lu gxyyy 113 -0.671014 1 Lu gxyzz
48 -0.298348 1 Lu dxy 24 0.230010 1 Lu py
66 0.170277 1 Lu fxxy 131 0.145385 2 F py
Vector 77 Occ=0.000000D+00 E= 2.469247D+00
MO Center= 3.1D-01, 1.1D-10, 1.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.709423 1 Lu px 95 -2.908747 1 Lu fxxx
8 -2.788932 1 Lu s 26 2.509198 1 Lu px
9 -2.374600 1 Lu s 88 -2.152888 1 Lu fxyy
90 -2.152888 1 Lu fxzz 108 -2.112009 1 Lu gxxyy
110 -2.112027 1 Lu gxxzz 98 -1.851063 1 Lu fxyy
Vector 78 Occ=0.000000D+00 E= 2.547366D+00
MO Center= -2.1D-01, 1.2D-10, 1.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.410587 1 Lu gyyzz 115 -0.752740 1 Lu gyyyy
119 -0.752751 1 Lu gzzzz 8 0.220954 1 Lu s
7 -0.215749 1 Lu s 6 0.048720 1 Lu s
50 -0.030827 1 Lu dyy 52 -0.030822 1 Lu dzz
47 -0.030668 1 Lu dxx 108 -0.027908 1 Lu gxxyy
Vector 79 Occ=0.000000D+00 E= 2.547442D+00
MO Center= -2.1D-01, 1.2D-10, 1.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.958029 1 Lu gyyyz 118 -2.958051 1 Lu gyzzz
Vector 80 Occ=0.000000D+00 E= 2.549406D+00
MO Center= -2.1D-01, 1.2D-10, 1.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.274631 1 Lu gxyzz 111 -2.091941 1 Lu gxyyy
Vector 81 Occ=0.000000D+00 E= 2.549406D+00
MO Center= -2.1D-01, 1.2D-10, 1.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.274621 1 Lu gxyyz 114 -2.091951 1 Lu gxzzz
Vector 82 Occ=0.000000D+00 E= 2.595525D+00
MO Center= -6.8D-02, 1.0D-10, 1.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.615250 1 Lu gxxyz 116 -1.015057 1 Lu gyyyz
118 -1.015024 1 Lu gyzzz 147 -0.475998 2 F dyz
99 0.097947 1 Lu fxyz 89 0.093713 1 Lu fxyz
51 -0.089576 1 Lu dyz 69 -0.055249 1 Lu fxyz
79 -0.030398 1 Lu fxyz
Vector 83 Occ=0.000000D+00 E= 2.595747D+00
MO Center= -6.8D-02, 7.7D-11, 8.2D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.308494 1 Lu gxxyy 110 -3.308495 1 Lu gxxzz
115 -0.506797 1 Lu gyyyy 119 0.506793 1 Lu gzzzz
146 -0.237852 2 F dyy 148 0.237855 2 F dzz
98 0.049093 1 Lu fxyy 100 -0.049087 1 Lu fxzz
88 0.046489 1 Lu fxyy 90 -0.046477 1 Lu fxzz
Vector 84 Occ=0.000000D+00 E= 2.920235D+00
MO Center= 3.0D-01, 2.7D-10, 5.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.493083 1 Lu gxyyz 114 3.493017 1 Lu gxzzz
55 -1.460063 1 Lu dxz 107 -1.272233 1 Lu gxxxz
49 -1.078863 1 Lu dxz 145 -1.056884 2 F dxz
28 -0.855530 1 Lu pz 102 0.540765 1 Lu fyyz
104 0.540757 1 Lu fzzz 132 0.479610 2 F pz
Vector 85 Occ=0.000000D+00 E= 2.920236D+00
MO Center= 3.0D-01, 6.0D-10, 2.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.493029 1 Lu gxyyy 113 3.493077 1 Lu gxyzz
54 -1.460066 1 Lu dxy 106 -1.272224 1 Lu gxxxy
48 -1.078871 1 Lu dxy 144 -1.056882 2 F dxy
27 -0.855533 1 Lu py 101 0.540760 1 Lu fyyy
103 0.540768 1 Lu fyzz 131 0.479609 2 F py
Vector 86 Occ=0.000000D+00 E= 2.941796D+00
MO Center= -9.1D-02, 2.6D-10, 2.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.024621 1 Lu gxxyy 110 3.024583 1 Lu gxxzz
23 2.537516 1 Lu px 53 -2.500823 1 Lu dxx
117 -2.415146 1 Lu gyyzz 129 1.821742 2 F s
47 -1.592496 1 Lu dxx 105 1.315697 1 Lu gxxxx
115 -1.207985 1 Lu gyyyy 119 -1.208012 1 Lu gzzzz
Vector 87 Occ=0.000000D+00 E= 2.960013D+00
MO Center= -2.1D-01, -4.5D-10, -4.4D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.368616 1 Lu gyyyz 118 4.368608 1 Lu gyzzz
109 4.213277 1 Lu gxxyz 51 -3.829925 1 Lu dyz
57 -2.618046 1 Lu dyz 39 0.713886 1 Lu dyz
63 0.574254 1 Lu dyz 45 0.187844 1 Lu dyz
147 0.050730 2 F dyz 89 -0.039496 1 Lu fxyz
Vector 88 Occ=0.000000D+00 E= 2.960401D+00
MO Center= -2.1D-01, -8.4D-11, -9.2D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.184478 1 Lu gyyyy 119 -2.184461 1 Lu gzzzz
108 2.105714 1 Lu gxxyy 110 -2.105755 1 Lu gxxzz
50 -1.914696 1 Lu dyy 52 1.914681 1 Lu dzz
56 -1.309306 1 Lu dyy 58 1.309302 1 Lu dzz
38 0.356935 1 Lu dyy 40 -0.356933 1 Lu dzz
Vector 89 Occ=0.000000D+00 E= 2.997568D+00
MO Center= -1.0D-01, -6.1D-10, 2.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.782164 1 Lu gxxxy 48 -3.651620 1 Lu dxy
111 3.643304 1 Lu gxyyy 113 3.643724 1 Lu gxyzz
54 -2.389666 1 Lu dxy 36 0.686439 1 Lu dxy
60 0.596911 1 Lu dxy 144 0.418187 2 F dxy
86 0.185768 1 Lu fxxy 42 0.162878 1 Lu dxy
Vector 90 Occ=0.000000D+00 E= 2.997569D+00
MO Center= -1.0D-01, 2.5D-10, -6.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.782162 1 Lu gxxxz 49 -3.651622 1 Lu dxz
112 3.643738 1 Lu gxyyz 114 3.643309 1 Lu gxzzz
55 -2.389672 1 Lu dxz 37 0.686439 1 Lu dxz
61 0.596912 1 Lu dxz 145 0.418184 2 F dxz
87 0.185760 1 Lu fxxz 43 0.162878 1 Lu dxz
Vector 91 Occ=0.000000D+00 E= 3.477406D+00
MO Center= -2.1D-01, 1.3D-09, -3.5D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.462046 1 Lu py 27 12.423757 1 Lu py
86 -10.318522 1 Lu fxxy 91 -10.069381 1 Lu fyyy
93 -10.068146 1 Lu fyzz 101 -10.088026 1 Lu fyyy
103 -10.088651 1 Lu fyzz 96 -10.003825 1 Lu fxxy
81 -3.382352 1 Lu fyyy 83 -3.382649 1 Lu fyzz
Vector 92 Occ=0.000000D+00 E= 3.477409D+00
MO Center= -2.1D-01, -5.1D-11, 1.3D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.462028 1 Lu pz 28 12.423752 1 Lu pz
87 -10.318504 1 Lu fxxz 92 -10.068120 1 Lu fyyz
94 -10.069373 1 Lu fzzz 102 -10.088651 1 Lu fyyz
104 -10.088019 1 Lu fzzz 97 -10.003822 1 Lu fxxz
82 -3.382645 1 Lu fyyz 84 -3.382344 1 Lu fzzz
Vector 93 Occ=0.000000D+00 E= 3.551667D+00
MO Center= -1.9D-01, -7.0D-10, -7.0D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.902902 1 Lu px 26 13.050823 1 Lu px
98 -10.253342 1 Lu fxyy 100 -10.253340 1 Lu fxzz
95 -9.987481 1 Lu fxxx 88 -9.902331 1 Lu fxyy
90 -9.902335 1 Lu fxzz 85 -9.829130 1 Lu fxxx
75 -3.245785 1 Lu fxxx 78 -3.230470 1 Lu fxyy
Vector 94 Occ=0.000000D+00 E= 3.612826D+00
MO Center= 7.0D-01, 1.4D-09, 1.4D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.556187 2 F s 23 4.061139 1 Lu px
9 3.561182 1 Lu s 133 -3.178076 2 F s
95 -2.974950 1 Lu fxxx 85 -2.308137 1 Lu fxxx
105 -1.990008 1 Lu gxxxx 98 -1.931247 1 Lu fxyy
100 -1.931247 1 Lu fxzz 8 1.848390 1 Lu s
Vector 95 Occ=0.000000D+00 E= 3.705111D+00
MO Center= -2.1D-01, -2.5D-10, -1.7D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.223309 1 Lu fyzz 103 -1.628808 1 Lu fyzz
91 -1.069345 1 Lu fyyy 73 -0.984626 1 Lu fyzz
83 -0.684293 1 Lu fyzz 101 0.546688 1 Lu fyyy
71 0.328292 1 Lu fyyy 81 0.229990 1 Lu fyyy
92 0.160562 1 Lu fyyz 102 -0.081133 1 Lu fyyz
Vector 96 Occ=0.000000D+00 E= 3.705111D+00
MO Center= -2.1D-01, -1.8D-10, -2.7D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.223340 1 Lu fyyz 102 -1.628772 1 Lu fyyz
94 -1.069314 1 Lu fzzz 72 -0.984625 1 Lu fyyz
82 -0.684283 1 Lu fyyz 104 0.546723 1 Lu fzzz
74 0.328293 1 Lu fzzz 84 0.230000 1 Lu fzzz
93 -0.160561 1 Lu fyzz 103 0.081135 1 Lu fyzz
Vector 97 Occ=0.000000D+00 E= 3.724594D+00
MO Center= -2.1D-01, -3.9D-10, -3.8D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.264022 1 Lu fxyz 99 -2.710266 1 Lu fxyz
69 -1.605535 1 Lu fxyz 79 -1.113594 1 Lu fxyz
147 0.137172 2 F dyz 116 0.055601 1 Lu gyyyz
118 0.055602 1 Lu gyzzz 109 -0.053945 1 Lu gxxyz
57 -0.038684 1 Lu dyz 51 -0.026048 1 Lu dyz
Vector 98 Occ=0.000000D+00 E= 3.724733D+00
MO Center= -2.1D-01, 4.6D-11, 4.8D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.631985 1 Lu fxyy 90 -2.631977 1 Lu fxzz
98 -1.355145 1 Lu fxyy 100 1.355160 1 Lu fxzz
68 -0.802788 1 Lu fxyy 70 0.802788 1 Lu fxzz
78 -0.556736 1 Lu fxyy 80 0.556739 1 Lu fxzz
146 0.068568 2 F dyy 148 -0.068569 2 F dzz
Vector 99 Occ=0.000000D+00 E= 3.881086D+00
MO Center= -1.6D-01, 5.7D-11, -1.4D-09, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.870965 1 Lu fxxz 97 -2.585822 1 Lu fxxz
92 -1.325479 1 Lu fyyz 94 -1.326422 1 Lu fzzz
25 1.072981 1 Lu pz 67 -0.982572 1 Lu fxxz
77 -0.821251 1 Lu fxxz 112 0.674180 1 Lu gxyyz
114 0.674449 1 Lu gxzzz 145 -0.539354 2 F dxz
Vector 100 Occ=0.000000D+00 E= 3.881087D+00
MO Center= -1.6D-01, -1.4D-09, 5.3D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.870954 1 Lu fxxy 96 -2.585833 1 Lu fxxy
91 -1.326433 1 Lu fyyy 93 -1.325488 1 Lu fyzz
24 1.073002 1 Lu py 66 -0.982572 1 Lu fxxy
76 -0.821254 1 Lu fxxy 111 0.674450 1 Lu gxyyy
113 0.674181 1 Lu gxyzz 144 -0.539354 2 F dxy
Vector 101 Occ=0.000000D+00 E= 4.150137D+00
MO Center= 1.3D+00, -2.1D-10, -2.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.880705 2 F s 133 -4.962261 2 F s
8 -3.696695 1 Lu s 26 -2.746494 1 Lu px
7 -2.525492 1 Lu s 29 2.214768 1 Lu px
146 -2.221048 2 F dyy 148 -2.221048 2 F dzz
6 2.153290 1 Lu s 143 -2.008691 2 F dxx
Vector 102 Occ=0.000000D+00 E= 4.201792D+00
MO Center= -1.1D-01, -2.9D-12, -6.8D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 22.282898 1 Lu s 7 15.460642 1 Lu s
6 -13.069959 1 Lu s 50 -10.753520 1 Lu dyy
52 -10.753520 1 Lu dzz 47 -10.493946 1 Lu dxx
9 6.669032 1 Lu s 44 -5.279217 1 Lu dyy
46 -5.279217 1 Lu dzz 41 -5.251488 1 Lu dxx
Vector 103 Occ=0.000000D+00 E= 4.299897D+00
MO Center= 2.7D-01, -9.6D-10, -9.5D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 21.972883 1 Lu s 7 15.567556 1 Lu s
6 -12.995164 1 Lu s 47 -10.983719 1 Lu dxx
50 -10.320553 1 Lu dyy 52 -10.320554 1 Lu dzz
9 6.387401 1 Lu s 41 -5.269826 1 Lu dxx
44 -5.228295 1 Lu dyy 46 -5.228295 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.454427D+00
MO Center= 1.7D+00, 5.3D-11, 2.7D-10, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.523076 2 F pz 124 -1.259468 2 F pz
132 -0.963414 2 F pz 25 -0.710541 1 Lu pz
22 -0.556114 1 Lu pz 49 -0.544802 1 Lu dxz
136 0.509548 2 F pz 92 0.489513 1 Lu fyyz
94 0.489510 1 Lu fzzz 87 0.461333 1 Lu fxxz
Vector 105 Occ=0.000000D+00 E= 6.454427D+00
MO Center= 1.7D+00, 2.7D-10, 5.9D-11, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.523076 2 F py 123 -1.259468 2 F py
131 -0.963414 2 F py 24 -0.710545 1 Lu py
21 -0.556116 1 Lu py 48 -0.544801 1 Lu dxy
135 0.509548 2 F py 91 0.489513 1 Lu fyyy
93 0.489515 1 Lu fyzz 86 0.461335 1 Lu fxxy
Vector 106 Occ=0.000000D+00 E= 6.614537D+00
MO Center= 1.2D+00, 1.9D-09, 1.9D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 9.732269 1 Lu px 88 -6.446646 1 Lu fxyy
90 -6.446646 1 Lu fxzz 85 -6.044070 1 Lu fxxx
20 4.794011 1 Lu px 26 4.195003 1 Lu px
95 -3.828086 1 Lu fxxx 98 -3.290761 1 Lu fxyy
100 -3.290761 1 Lu fxzz 75 -2.427635 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 6.994193D+00
MO Center= -2.0D-01, -6.3D-10, 3.1D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 26.505471 1 Lu py 86 -17.380494 1 Lu fxxy
91 -17.399748 1 Lu fyyy 93 -17.399706 1 Lu fyzz
21 14.395416 1 Lu py 27 9.057986 1 Lu py
96 -8.549977 1 Lu fxxy 101 -8.527671 1 Lu fyyy
103 -8.527723 1 Lu fyzz 76 -6.787275 1 Lu fxxy
Vector 108 Occ=0.000000D+00 E= 6.994195D+00
MO Center= -2.0D-01, 3.1D-09, -3.8D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 26.505480 1 Lu pz 87 -17.380497 1 Lu fxxz
92 -17.399709 1 Lu fyyz 94 -17.399750 1 Lu fzzz
22 14.395409 1 Lu pz 28 9.057991 1 Lu pz
97 -8.549981 1 Lu fxxz 102 -8.527726 1 Lu fyyz
104 -8.527676 1 Lu fzzz 77 -6.787274 1 Lu fxxz
Vector 109 Occ=0.000000D+00 E= 7.099244D+00
MO Center= -1.7D-01, 3.5D-09, 3.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 25.266324 1 Lu px 85 -16.654363 1 Lu fxxx
88 -16.521305 1 Lu fxyy 90 -16.521304 1 Lu fxzz
20 13.576559 1 Lu px 26 8.980712 1 Lu px
98 -8.412600 1 Lu fxyy 100 -8.412601 1 Lu fxzz
95 -8.129771 1 Lu fxxx 75 -6.431499 1 Lu fxxx
Vector 110 Occ=0.000000D+00 E= 7.205526D+00
MO Center= -2.1D-01, -3.1D-09, -3.0D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.597114 1 Lu dyz 45 -4.774626 1 Lu dyz
109 -4.764158 1 Lu gxxyz 116 -4.771136 1 Lu gyyyz
118 -4.771136 1 Lu gyzzz 57 1.701845 1 Lu dyz
39 1.541822 1 Lu dyz 63 -0.327283 1 Lu dyz
Vector 111 Occ=0.000000D+00 E= 7.205902D+00
MO Center= -2.1D-01, -4.3D-10, -6.3D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.798676 1 Lu dyy 52 -3.798664 1 Lu dzz
44 -2.387317 1 Lu dyy 46 2.387327 1 Lu dzz
108 -2.382100 1 Lu gxxyy 110 2.382100 1 Lu gxxzz
115 -2.385728 1 Lu gyyyy 119 2.385728 1 Lu gzzzz
56 0.851028 1 Lu dyy 58 -0.851027 1 Lu dzz
Vector 112 Occ=0.000000D+00 E= 7.228402D+00
MO Center= -2.1D-01, 9.6D-10, -4.9D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.603267 1 Lu dxz 112 -4.816772 1 Lu gxyyz
114 -4.816611 1 Lu gxzzz 43 -4.768188 1 Lu dxz
107 -4.789284 1 Lu gxxxz 55 1.773264 1 Lu dxz
37 1.535255 1 Lu dxz 61 -0.403186 1 Lu dxz
25 0.369471 1 Lu pz 87 -0.256470 1 Lu fxxz
Vector 113 Occ=0.000000D+00 E= 7.228402D+00
MO Center= -2.1D-01, -4.8D-09, 1.0D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 7.603267 1 Lu dxy 111 -4.816610 1 Lu gxyyy
113 -4.816772 1 Lu gxyzz 42 -4.768188 1 Lu dxy
106 -4.789284 1 Lu gxxxy 54 1.773264 1 Lu dxy
36 1.535255 1 Lu dxy 60 -0.403186 1 Lu dxy
24 0.369451 1 Lu py 86 -0.256458 1 Lu fxxy
Vector 114 Occ=0.000000D+00 E= 7.560622D+00
MO Center= 9.9D-02, 2.1D-09, 2.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.806437 1 Lu dxx 105 -3.264287 1 Lu gxxxx
41 -2.574823 1 Lu dxx 117 2.540741 1 Lu gyyzz
50 -1.869293 1 Lu dyy 52 -1.869291 1 Lu dzz
44 1.374192 1 Lu dyy 46 1.374191 1 Lu dzz
108 -1.265053 1 Lu gxxyy 110 -1.265054 1 Lu gxxzz
Vector 115 Occ=0.000000D+00 E= 8.861492D+00
MO Center= -2.0D-01, -2.3D-10, -2.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 53.020133 1 Lu s 7 37.407288 1 Lu s
6 -31.148902 1 Lu s 47 -20.630320 1 Lu dxx
50 -20.265181 1 Lu dyy 52 -20.265184 1 Lu dzz
44 -14.592963 1 Lu dyy 46 -14.592961 1 Lu dzz
41 -14.418594 1 Lu dxx 9 6.775303 1 Lu s
Vector 116 Occ=0.000000D+00 E= 9.059576D+00
MO Center= 1.7D+00, 1.9D-13, 2.1D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974682 2 F dyy 142 -0.974682 2 F dzz
146 -0.452612 2 F dyy 148 0.452612 2 F dzz
98 0.077111 1 Lu fxyy 100 -0.077112 1 Lu fxzz
78 -0.075014 1 Lu fxyy 80 0.075014 1 Lu fxzz
108 0.075307 1 Lu gxxyy 110 -0.075307 1 Lu gxxzz
Vector 117 Occ=0.000000D+00 E= 9.059616D+00
MO Center= 1.7D+00, 1.9D-13, 2.3D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.949363 2 F dyz 147 -0.905240 2 F dyz
99 0.154221 1 Lu fxyz 79 -0.150051 1 Lu fxyz
109 0.150679 1 Lu gxxyz 69 0.112471 1 Lu fxyz
116 -0.095354 1 Lu gyyyz 118 -0.095354 1 Lu gyzzz
57 0.068160 1 Lu dyz 51 0.050612 1 Lu dyz
Vector 118 Occ=0.000000D+00 E= 9.261258D+00
MO Center= 1.6D+00, -1.0D-13, 1.1D-11, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.971749 2 F dxz 145 -1.082879 2 F dxz
107 -0.409757 1 Lu gxxxz 97 -0.297706 1 Lu fxxz
28 -0.284999 1 Lu pz 55 -0.266247 1 Lu dxz
77 0.231683 1 Lu fxxz 49 0.213914 1 Lu dxz
102 0.210442 1 Lu fyyz 104 0.210444 1 Lu fzzz
Vector 119 Occ=0.000000D+00 E= 9.261259D+00
MO Center= 1.6D+00, 1.1D-11, 4.6D-14, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.971749 2 F dxy 144 -1.082879 2 F dxy
106 -0.409757 1 Lu gxxxy 96 -0.297707 1 Lu fxxy
27 -0.284998 1 Lu py 54 -0.266247 1 Lu dxy
76 0.231683 1 Lu fxxy 48 0.213914 1 Lu dxy
101 0.210443 1 Lu fyyy 103 0.210442 1 Lu fyzz
Vector 120 Occ=0.000000D+00 E= 9.832179D+00
MO Center= 1.6D+00, -3.0D-12, -2.5D-12, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.515339 1 Lu s 7 2.459024 1 Lu s
6 -2.111820 1 Lu s 129 2.111511 2 F s
50 -1.587398 1 Lu dyy 52 -1.587398 1 Lu dzz
26 -1.509782 1 Lu px 20 -1.451808 1 Lu px
130 -1.253583 2 F px 85 1.234093 1 Lu fxxx
Vector 121 Occ=0.000000D+00 E= 1.089868D+01
MO Center= -2.1D-01, -1.6D-10, -1.7D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.730843 1 Lu fyyz 83 -2.709780 1 Lu fyzz
92 -1.900149 1 Lu fyyz 93 1.885493 1 Lu fyzz
72 -1.465543 1 Lu fyyz 73 1.454240 1 Lu fyzz
84 -0.910891 1 Lu fzzz 81 0.903865 1 Lu fyyy
94 0.632677 1 Lu fzzz 91 -0.627797 1 Lu fyyy
Vector 122 Occ=0.000000D+00 E= 1.089868D+01
MO Center= -2.1D-01, -9.4D-11, -1.0D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.730844 1 Lu fyzz 82 2.709780 1 Lu fyyz
93 -1.900149 1 Lu fyzz 92 -1.885493 1 Lu fyyz
73 -1.465544 1 Lu fyzz 72 -1.454240 1 Lu fyyz
81 -0.910891 1 Lu fyyy 84 -0.903865 1 Lu fzzz
91 0.632677 1 Lu fyyy 94 0.627797 1 Lu fzzz
Vector 123 Occ=0.000000D+00 E= 1.091095D+01
MO Center= -2.1D-01, -4.0D-10, -4.0D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.285137 1 Lu fxyz 89 -4.383984 1 Lu fxyz
69 -3.368418 1 Lu fxyz 99 1.401387 1 Lu fxyz
147 -0.070203 2 F dyz 141 0.068412 2 F dyz
Vector 124 Occ=0.000000D+00 E= 1.091109D+01
MO Center= -2.1D-01, -2.0D-10, -2.0D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.142578 1 Lu fxyy 80 -3.142579 1 Lu fxzz
88 -2.192040 1 Lu fxyy 90 2.192042 1 Lu fxzz
68 -1.684196 1 Lu fxyy 70 1.684197 1 Lu fxzz
98 0.700716 1 Lu fxyy 100 -0.700717 1 Lu fxzz
146 -0.035099 2 F dyy 148 0.035099 2 F dzz
Vector 125 Occ=0.000000D+00 E= 1.099213D+01
MO Center= -2.1D-01, -2.0D-10, -8.1D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.978787 1 Lu fxxz 87 -2.889415 1 Lu fxxz
67 -2.125327 1 Lu fxxz 97 1.065637 1 Lu fxxz
82 -1.025500 1 Lu fyyz 84 -1.025570 1 Lu fzzz
92 0.717550 1 Lu fyyz 94 0.717609 1 Lu fzzz
72 0.528101 1 Lu fyyz 74 0.528136 1 Lu fzzz
Vector 126 Occ=0.000000D+00 E= 1.099213D+01
MO Center= -2.1D-01, -5.8D-11, -1.9D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.978788 1 Lu fxxy 86 -2.889413 1 Lu fxxy
66 -2.125327 1 Lu fxxy 96 1.065638 1 Lu fxxy
81 -1.025571 1 Lu fyyy 83 -1.025495 1 Lu fyzz
91 0.717611 1 Lu fyyy 93 0.717548 1 Lu fyzz
71 0.528137 1 Lu fyyy 73 0.528099 1 Lu fyzz
Vector 127 Occ=0.000000D+00 E= 1.117728D+01
MO Center= -2.2D-01, -3.4D-10, -3.4D-10, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.483683 1 Lu fxyy 80 2.483681 1 Lu fxzz
88 -2.048403 1 Lu fxyy 90 -2.048401 1 Lu fxzz
75 -1.704850 1 Lu fxxx 68 -1.300214 1 Lu fxyy
70 -1.300213 1 Lu fxzz 98 1.238596 1 Lu fxyy
100 1.238596 1 Lu fxzz 85 1.228284 1 Lu fxxx
Vector 128 Occ=0.000000D+00 E= 1.353909D+01
MO Center= -2.1D-01, -6.6D-10, 3.0D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 32.491609 1 Lu py 24 23.425715 1 Lu py
86 -19.227258 1 Lu fxxy 91 -19.243172 1 Lu fyyy
93 -19.242929 1 Lu fyzz 76 -13.951329 1 Lu fxxy
81 -13.935771 1 Lu fyyy 83 -13.936024 1 Lu fyzz
18 -10.887638 1 Lu py 27 6.120616 1 Lu py
Vector 129 Occ=0.000000D+00 E= 1.353909D+01
MO Center= -2.1D-01, 3.9D-11, -6.7D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 32.491610 1 Lu pz 25 23.425721 1 Lu pz
87 -19.227262 1 Lu fxxz 92 -19.242933 1 Lu fyyz
94 -19.243175 1 Lu fzzz 77 -13.951329 1 Lu fxxz
82 -13.936024 1 Lu fyyz 84 -13.935772 1 Lu fzzz
19 -10.887639 1 Lu pz 28 6.120617 1 Lu pz
Vector 130 Occ=0.000000D+00 E= 1.357328D+01
MO Center= -2.1D-01, 1.8D-10, 1.9D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.634939 1 Lu px 23 23.763788 1 Lu px
85 -19.495515 1 Lu fxxx 88 -19.453261 1 Lu fxyy
90 -19.453260 1 Lu fxzz 75 -14.010311 1 Lu fxxx
78 -14.032484 1 Lu fxyy 80 -14.032485 1 Lu fxzz
17 -10.977238 1 Lu px 26 6.491048 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.032024D+01
MO Center= -2.1D-01, 4.9D-10, 5.0D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.354453 1 Lu s 7 32.084341 1 Lu s
41 -15.215314 1 Lu dxx 44 -15.236599 1 Lu dyy
46 -15.236599 1 Lu dzz 47 -15.107927 1 Lu dxx
50 -15.058745 1 Lu dyy 52 -15.058745 1 Lu dzz
6 -12.453042 1 Lu s 5 -11.175747 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.300011D+01
MO Center= 1.7D+00, 2.2D-12, 2.2D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.443588 2 F s 129 5.932530 2 F s
133 -3.595966 2 F s 137 -3.376155 2 F dxx
140 -3.376099 2 F dyy 142 -3.376099 2 F dzz
143 -2.810733 2 F dxx 146 -2.807684 2 F dyy
148 -2.807684 2 F dzz 121 -2.132289 2 F s
Vector 133 Occ=0.000000D+00 E= 2.529471D+01
MO Center= -2.1D-01, -2.2D-10, -2.1D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 33.691926 1 Lu py 24 16.163782 1 Lu py
76 -15.684128 1 Lu fxxy 81 -15.681128 1 Lu fyyy
83 -15.681163 1 Lu fyzz 86 -14.841926 1 Lu fxxy
91 -14.845896 1 Lu fyyy 93 -14.845847 1 Lu fyzz
96 -3.983019 1 Lu fxxy 101 -3.980481 1 Lu fyyy
Vector 134 Occ=0.000000D+00 E= 2.529471D+01
MO Center= -2.1D-01, -2.9D-11, -2.4D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 33.691928 1 Lu pz 25 16.163785 1 Lu pz
77 -15.684129 1 Lu fxxz 82 -15.681164 1 Lu fyyz
84 -15.681129 1 Lu fzzz 87 -14.841928 1 Lu fxxz
92 -14.845849 1 Lu fyyz 94 -14.845898 1 Lu fzzz
97 -3.983019 1 Lu fxxz 102 -3.980512 1 Lu fyyz
Vector 135 Occ=0.000000D+00 E= 2.533633D+01
MO Center= -2.1D-01, 5.3D-11, 5.3D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.881350 1 Lu px 23 16.423044 1 Lu px
75 -15.766712 1 Lu fxxx 78 -15.781057 1 Lu fxyy
80 -15.781057 1 Lu fxzz 85 -15.057698 1 Lu fxxx
88 -15.030099 1 Lu fxyy 90 -15.030099 1 Lu fxzz
26 4.240267 1 Lu px 98 -4.181413 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.461032D+01
MO Center= -2.1D-01, -1.0D-09, -6.6D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.923478 1 Lu py 76 -18.776061 1 Lu fxxy
81 -18.774960 1 Lu fyyy 83 -18.774968 1 Lu fyzz
18 17.726909 1 Lu py 66 -17.049424 1 Lu fxxy
71 -17.049727 1 Lu fyyy 73 -17.049725 1 Lu fyzz
24 13.650241 1 Lu py 86 -12.918719 1 Lu fxxy
Vector 137 Occ=0.000000D+00 E= 6.461032D+01
MO Center= -2.1D-01, 6.2D-11, -9.3D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.923478 1 Lu pz 77 -18.776062 1 Lu fxxz
82 -18.774968 1 Lu fyyz 84 -18.774961 1 Lu fzzz
19 17.726908 1 Lu pz 67 -17.049424 1 Lu fxxz
72 -17.049725 1 Lu fyyz 74 -17.049727 1 Lu fzzz
25 13.650242 1 Lu pz 87 -12.918720 1 Lu fxxz
Vector 138 Occ=0.000000D+00 E= 6.467037D+01
MO Center= -2.1D-01, -8.0D-11, -8.0D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.185402 1 Lu px 75 -18.911543 1 Lu fxxx
78 -18.917662 1 Lu fxyy 80 -18.917662 1 Lu fxzz
17 17.714792 1 Lu px 65 -17.100707 1 Lu fxxx
68 -17.099294 1 Lu fxyy 70 -17.099294 1 Lu fxzz
23 13.896505 1 Lu px 85 -13.125257 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.116610D+01
MO Center= -2.1D-01, 1.5D-10, 1.5D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.296227 1 Lu s 35 -8.058370 1 Lu dxx
38 -8.058243 1 Lu dyy 40 -8.058243 1 Lu dzz
8 3.420797 1 Lu s 5 2.681191 1 Lu s
2 -2.311432 1 Lu s 7 2.269835 1 Lu s
3 2.079392 1 Lu s 41 -1.833373 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.506176D+01
MO Center= 1.7D+00, 2.5D-14, 2.5D-14, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.169320 2 F s 129 5.016523 2 F s
121 -4.202441 2 F s 133 -3.273740 2 F s
120 2.760927 2 F s 143 -2.152294 2 F dxx
146 -2.144545 2 F dyy 148 -2.144545 2 F dzz
137 -2.087787 2 F dxx 140 -2.088732 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.034914D+02
MO Center= -2.1D-01, -1.0D-09, -1.0D-09, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.980264 1 Lu s 3 -11.333648 1 Lu s
7 10.727756 1 Lu s 5 -9.129738 1 Lu s
4 8.413593 1 Lu s 6 -7.586606 1 Lu s
2 6.420285 1 Lu s 41 -4.959579 1 Lu dxx
44 -4.966188 1 Lu dyy 46 -4.966188 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.266545D+02
MO Center= -2.1D-01, 2.4D-09, 2.3D-10, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 13.200375 1 Lu py 12 7.212846 1 Lu py
24 5.695768 1 Lu py 76 -5.660594 1 Lu fxxy
81 -5.660187 1 Lu fyyy 83 -5.660189 1 Lu fyzz
86 -5.327726 1 Lu fxxy 91 -5.328466 1 Lu fyyy
93 -5.328464 1 Lu fyzz 15 4.650743 1 Lu py
Vector 143 Occ=0.000000D+00 E= 1.266545D+02
MO Center= -2.1D-01, -1.9D-10, 2.1D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 13.200375 1 Lu pz 13 7.212846 1 Lu pz
25 5.695768 1 Lu pz 77 -5.660594 1 Lu fxxz
82 -5.660189 1 Lu fyyz 84 -5.660188 1 Lu fzzz
87 -5.327726 1 Lu fxxz 92 -5.328464 1 Lu fyyz
94 -5.328466 1 Lu fzzz 16 4.650743 1 Lu pz
Vector 144 Occ=0.000000D+00 E= 1.266784D+02
MO Center= -2.1D-01, -7.5D-11, -7.5D-11, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.362209 1 Lu px 11 7.241362 1 Lu px
23 5.823573 1 Lu px 75 -5.739075 1 Lu fxxx
78 -5.741904 1 Lu fxyy 80 -5.741904 1 Lu fxzz
85 -5.437250 1 Lu fxxx 88 -5.430069 1 Lu fxyy
90 -5.430069 1 Lu fxzz 14 4.675426 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.542830D+02
MO Center= -2.1D-01, 1.2D-10, 1.2D-10, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.311671 1 Lu s 3 18.950289 1 Lu s
35 -18.178904 1 Lu dxx 38 -18.178754 1 Lu dyy
40 -18.178754 1 Lu dzz 2 -14.812707 1 Lu s
4 -8.170441 1 Lu s 5 7.901333 1 Lu s
8 6.246018 1 Lu s 7 3.549453 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.389552D+02
MO Center= -2.1D-01, -1.5D-10, -1.6D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.185300 1 Lu s 35 -86.261475 1 Lu dxx
38 -86.258056 1 Lu dyy 40 -86.258056 1 Lu dzz
8 60.610294 1 Lu s 7 41.487395 1 Lu s
2 -34.741028 1 Lu s 3 32.216296 1 Lu s
41 -27.928650 1 Lu dxx 44 -27.946800 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.728468D+02
MO Center= -2.1D-01, -3.0D-11, -3.0D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.333813 1 Lu s 35 -66.643327 1 Lu dxx
38 -66.640199 1 Lu dyy 40 -66.640199 1 Lu dzz
8 52.295769 1 Lu s 7 36.647648 1 Lu s
41 -23.701004 1 Lu dxx 44 -23.717632 1 Lu dyy
46 -23.717632 1 Lu dzz 47 -16.135308 1 Lu dxx
Final MO vectors
----------------
global array: alpha evecs[1:148,1:148], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
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4 -0.00002 1.02029 -0.00000 -0.00000 -0.00021 0.00000
5 0.00008 -1.00177 0.00000 0.00000 0.00064 -0.00000
6 0.00004 -0.44750 0.00000 0.00000 0.00078 -0.00000
7 -0.00019 0.02368 0.00000 0.00000 -0.00153 -0.00000
8 -0.00052 0.05337 0.00000 0.00000 -0.00194 -0.00000
9 0.00477 0.00668 0.00000 0.00000 -0.00012 -0.00000
10 -0.00032 0.00102 0.00000 0.00000 -0.00003 0.00000
11 -0.00000 -0.00011 -0.00000 -0.00000 0.46522 -0.00000
12 -0.00000 -0.00000 -0.03691 0.46336 0.00000 -0.00000
13 -0.00000 -0.00000 0.46336 0.03691 0.00000 -0.00000
14 -0.00002 -0.00011 -0.00000 -0.00000 0.28678 -0.00000
15 -0.00000 -0.00000 -0.02276 0.28570 0.00000 -0.00000
16 -0.00000 -0.00000 0.28570 0.02276 0.00000 -0.00000
17 -0.00007 -0.00023 0.00000 0.00000 -0.37649 -0.00000
18 -0.00000 0.00000 0.02991 -0.37547 -0.00000 -0.00000
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20 -0.00001 -0.00080 -0.00000 -0.00000 0.03263 0.00000
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22 -0.00000 0.00000 0.03109 0.00248 0.00000 -0.00000
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24 -0.00000 0.00000 -0.00118 0.01482 0.00000 -0.00000
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26 -0.00286 -0.00043 -0.00000 -0.00000 0.00435 0.00000
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39 -0.00000 0.00000 0.00000 0.00000 0.00000 1.44588
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51 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.09075
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53 -0.00063 -0.00322 -0.00000 -0.00000 0.00010 0.00000
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57 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00788
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66 0.00000 0.00000 -0.00173 0.02168 0.00000 0.00000
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69 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051
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96 -0.00000 -0.00000 0.00031 -0.00390 -0.00000 0.00000
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101 -0.00000 -0.00000 0.00031 -0.00389 -0.00000 0.00000
102 0.00000 -0.00000 -0.00389 -0.00031 -0.00000 0.00000
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106 -0.00000 0.00000 0.00001 -0.00011 0.00000 0.00000
107 -0.00000 0.00000 -0.00011 -0.00001 0.00000 0.00000
108 -0.00022 0.00051 -0.00000 -0.00000 0.00001 -0.00000
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110 -0.00022 0.00051 -0.00000 -0.00000 0.00001 0.00000
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115 -0.00001 0.00023 -0.00000 -0.00000 -0.00003 -0.00000
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117 -0.00002 0.00046 -0.00000 -0.00000 -0.00005 0.00000
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147 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005
148 -0.00657 0.00003 -0.00000 -0.00000 0.00002 0.00000
7 8 9 10 11 12
----------- ----------- ----------- ----------- ----------- -----------
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2 -0.00000 -0.00012 0.00000 0.00000 -0.08684 -0.00253
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-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 8 9
overlap 1.000 1.000 0.987 0.987 1.000 1.000 1.000 1.000 0.774 0.774
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 20 18 19
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 32 33
overlap 1.000 1.000 1.000 1.000 1.000 0.981 0.997 0.997 0.662 0.662
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 34 29 30 35 37 36 38 39 41
overlap 0.897 0.857 0.759 0.759 0.783 0.892 0.892 0.782 0.743 0.894
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 47 44 46 45 48 50 49
overlap 0.894 0.997 0.997 0.848 0.901 0.944 0.944 0.968 0.970 0.970
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 57 56 55 60 61 58
overlap 0.965 0.993 0.984 0.983 0.996 0.996 0.996 0.987 0.986 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 59 62 63 64 66 65 67 68 70 69
overlap 1.000 0.999 0.999 0.997 0.999 0.999 0.987 0.972 0.998 0.998
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.979 0.992 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 1.000 1.000 1.000 0.998 0.998 0.999 1.000 1.000 0.997 0.997
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.999 0.999 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 108 107 109 110
overlap 0.999 0.997 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 113 112 114 115 116 117 118 119 120
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.866 0.866 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 134 133 135 137 136 138 139 140
overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.996 1.000 1.000 1.000
alpha 141 142 143 144 145 146 147
beta 141 143 142 144 145 146 147
overlap 1.000 0.984 0.984 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7502 (Exact = 0.7500)
center of mass
--------------
x = -0.05123512 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 212.805049570522 0.000000000000
0.000000000000 0.000000000000 212.805049570522
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -26.000000 -25.000000 52.000000
1 1 0 0 -2.419747 -6.409221 -7.110711 11.100186
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -24.020479 -61.054738 -57.751206 94.785465
2 1 1 0 0.000000 0.000000 -0.000000 0.000000
2 1 0 1 0.000000 0.000000 -0.000000 0.000000
2 0 2 0 -19.830657 -12.429162 -7.401495 0.000000
2 0 1 1 -0.000002 -0.000002 0.000000 0.000000
2 0 0 2 -19.830200 -12.428703 -7.401497 0.000000
Task times cpu: 683.9s wall: 687.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-133993.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 40 is plotted
max element 0.13389650475693221
Task times cpu: 2.0s wall: 2.0s
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-m06-2x-133993.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 41 is plotted
max element 0.13389529068122563
Task times cpu: 2.0s wall: 2.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-133993.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 39 is plotted
max element 0.29011708679087811
Task times cpu: 2.0s wall: 2.0s
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-m06-2x-133993.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 40 is plotted
max element 0.12394481385236639
Task times cpu: 2.0s wall: 2.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1302 1302 8709 6821 1672 0 0 4481
number of processes/call -4.59e+14 1.14e+15 5.46e+13 0.00e+00 0.00e+00
bytes total: 5.58e+08 1.93e+08 2.08e+08 0.00e+00 0.00e+00 3.58e+04
bytes remote: 1.73e+08 3.35e+07 9.49e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 7137144 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 42 53
current total bytes 0 0
maximum total bytes 485240 44431928
maximum total K-bytes 486 44432
maximum total M-bytes 1 45
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 692.7s wall: 696.8s
# MYMACHINENAME: Eric Bylaska - arrow14.emsl.pnl.gov :MYMACHINENAME
68 5.442044 3 C s 75 4.110099 3 C pz
178 -3.541476 7 H s 74 -3.345776 3 C py
39 -3.212395 2 C s 73 -2.430137 3 C px
Vector 56 Occ=0.000000D+00 E= 3.472804D-01
MO Center= -5.3D-02, -3.1D-01, 1.6D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.952739 2 C s 72 -9.697032 3 C s
39 7.143697 2 C s 178 -6.294305 7 H s
159 -5.731094 6 F s 130 4.676396 5 O s
14 -3.423880 1 F s 44 2.877903 2 C px
177 -2.848403 7 H s 68 -2.520264 3 C s
Vector 57 Occ=0.000000D+00 E= 3.721900D-01
MO Center= -4.3D-01, -7.3D-01, -4.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.883339 2 C s 14 -6.380611 1 F s
72 -4.825823 3 C s 68 -4.401541 3 C s
187 3.738052 8 H s 39 2.964710 2 C s
178 -2.418686 7 H s 16 -2.124660 1 F py
10 2.010309 1 F s 44 1.840778 2 C px
Vector 58 Occ=0.000000D+00 E= 3.839117D-01
MO Center= 5.8D-01, 4.5D-01, 8.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.965264 3 C s 39 8.665489 2 C s
101 6.613606 4 O s 43 3.943098 2 C s
159 -3.318033 6 F s 72 -2.700324 3 C s
177 -2.450675 7 H s 75 -2.140928 3 C pz
35 -2.130019 2 C s 41 2.052784 2 C py
Vector 59 Occ=0.000000D+00 E= 4.350042D-01
MO Center= 1.6D-01, -3.6D-01, 5.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.123217 2 C s 14 -3.626545 1 F s
177 -3.564883 7 H s 35 -3.265116 2 C s
101 -2.867900 4 O s 130 -2.694991 5 O s
43 2.396647 2 C s 42 -2.235225 2 C pz
72 1.859161 3 C s 56 -1.764631 2 C dyy
Vector 60 Occ=0.000000D+00 E= 4.460089D-01
MO Center= -3.2D-01, -5.6D-01, -8.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 6.414189 8 H s 130 -2.501003 5 O s
39 1.946532 2 C s 132 1.947058 5 O py
131 1.923186 5 O px 177 -1.693836 7 H s
41 -1.601560 2 C py 186 -1.564528 8 H s
71 1.182991 3 C pz 101 -1.164041 4 O s
Vector 61 Occ=0.000000D+00 E= 4.925727D-01
MO Center= 8.2D-02, -5.3D-02, 5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.878760 2 C s 68 15.056423 3 C s
72 -13.593674 3 C s 14 -4.987706 1 F s
41 -3.940468 2 C py 64 -3.951271 3 C s
75 -3.892876 3 C pz 130 -3.811645 5 O s
46 -3.420208 2 C pz 45 2.836656 2 C py
Vector 62 Occ=0.000000D+00 E= 5.061555D-01
MO Center= 5.3D-01, -2.1D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.960611 2 C s 72 -11.037013 3 C s
68 -8.576885 3 C s 130 6.715062 5 O s
187 -5.651820 8 H s 101 4.058433 4 O s
64 3.239043 3 C s 74 2.833825 3 C py
132 -2.242697 5 O py 159 -2.237797 6 F s
Vector 63 Occ=0.000000D+00 E= 5.299672D-01
MO Center= 2.1D-01, -4.2D-01, 5.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.067368 2 C s 68 7.763423 3 C s
72 -7.146109 3 C s 42 5.618122 2 C pz
177 -4.625967 7 H s 159 -2.664092 6 F s
70 -2.455739 3 C py 44 2.196631 2 C px
126 -2.015179 5 O s 14 1.625953 1 F s
Vector 64 Occ=0.000000D+00 E= 5.411742D-01
MO Center= 4.3D-01, 1.6D-01, -3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.686224 2 C s 72 -8.636158 3 C s
39 -5.471804 2 C s 68 -5.051519 3 C s
130 3.169646 5 O s 40 2.898032 2 C px
177 -2.465263 7 H s 41 -2.111939 2 C py
101 2.104278 4 O s 159 2.007202 6 F s
Vector 65 Occ=0.000000D+00 E= 5.815818D-01
MO Center= -1.7D-01, -5.1D-02, -7.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.882096 3 C s 130 -7.260503 5 O s
39 -5.864730 2 C s 72 5.412624 3 C s
14 3.896573 1 F s 41 3.567768 2 C py
64 -3.513471 3 C s 159 -3.480859 6 F s
101 -3.221761 4 O s 187 2.938826 8 H s
Vector 66 Occ=0.000000D+00 E= 5.870626D-01
MO Center= -4.5D-02, -2.5D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.504467 2 C s 159 -5.569325 6 F s
35 -5.074202 2 C s 68 -4.954990 3 C s
130 3.990179 5 O s 14 -3.476691 1 F s
40 -3.390363 2 C px 71 3.119931 3 C pz
56 -2.803578 2 C dyy 58 -2.784283 2 C dzz
Vector 67 Occ=0.000000D+00 E= 6.238328D-01
MO Center= 6.8D-01, 6.3D-01, -2.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.643583 3 C s 101 -6.414844 4 O s
130 3.807894 5 O s 70 3.384575 3 C py
71 3.299808 3 C pz 97 -3.296289 4 O s
69 3.206271 3 C px 43 2.930105 2 C s
64 -2.485934 3 C s 187 -2.388972 8 H s
Vector 68 Occ=0.000000D+00 E= 6.345595D-01
MO Center= 2.3D-01, -3.0D-01, 5.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.518092 2 C s 35 -4.926029 2 C s
68 -4.949320 3 C s 71 -4.516418 3 C pz
72 3.845850 3 C s 40 3.032438 2 C px
177 -2.925011 7 H s 159 -2.808843 6 F s
53 -2.719231 2 C dxx 58 -2.511617 2 C dzz
Vector 69 Occ=0.000000D+00 E= 6.499839D-01
MO Center= 4.1D-01, 6.1D-01, -5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.996910 2 C s 71 -4.963413 3 C pz
68 3.264489 3 C s 70 2.939576 3 C py
130 -2.525904 5 O s 69 2.288087 3 C px
126 -2.214957 5 O s 42 -2.128184 2 C pz
43 1.930849 2 C s 75 -1.866726 3 C pz
Vector 70 Occ=0.000000D+00 E= 7.288190D-01
MO Center= -3.4D-01, -3.3D-01, -8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.076650 2 C s 14 -4.703087 1 F s
35 -3.833106 2 C s 42 -3.123381 2 C pz
69 2.939191 3 C px 43 2.814059 2 C s
159 -2.734601 6 F s 40 -2.397552 2 C px
101 -2.237906 4 O s 53 -2.158639 2 C dxx
Vector 71 Occ=0.000000D+00 E= 7.578807D-01
MO Center= -8.1D-02, 3.9D-02, -7.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.585511 2 C s 72 -5.364452 3 C s
14 -3.681878 1 F s 70 3.055587 3 C py
101 -3.005930 4 O s 130 2.998026 5 O s
97 -2.728130 4 O s 69 2.687564 3 C px
41 -2.457990 2 C py 71 2.444182 3 C pz
Vector 72 Occ=0.000000D+00 E= 7.891190D-01
MO Center= -1.4D-01, -1.1D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.107985 2 C s 159 -4.017799 6 F s
35 -3.959885 2 C s 40 -3.617420 2 C px
14 -3.114551 1 F s 42 -2.662776 2 C pz
68 -2.557434 3 C s 58 -2.291795 2 C dzz
53 -2.026187 2 C dxx 56 -1.962271 2 C dyy
Vector 73 Occ=0.000000D+00 E= 8.509899D-01
MO Center= 4.1D-01, -2.0D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -6.272887 5 O s 68 5.769822 3 C s
69 -3.925978 3 C px 71 -3.741826 3 C pz
101 3.494162 4 O s 70 -3.267170 3 C py
97 2.727372 4 O s 42 2.269593 2 C pz
133 -2.212761 5 O pz 64 -2.142178 3 C s
Vector 74 Occ=0.000000D+00 E= 9.185979D-01
MO Center= 2.7D-01, 1.8D-01, -1.2D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.825347 5 O s 97 3.412056 4 O s
68 -3.157939 3 C s 101 3.066983 4 O s
126 -2.919192 5 O s 70 -2.830292 3 C py
71 2.662686 3 C pz 69 -2.347605 3 C px
186 1.978564 8 H s 128 1.962614 5 O py
Vector 75 Occ=0.000000D+00 E= 9.325644D-01
MO Center= 5.2D-01, 2.2D-01, -9.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.071814 3 C s 43 9.654211 2 C s
130 6.583993 5 O s 39 6.529169 2 C s
97 -6.317692 4 O s 68 -4.373774 3 C s
126 -3.716514 5 O s 70 3.619030 3 C py
64 3.335887 3 C s 69 2.830767 3 C px
Vector 76 Occ=0.000000D+00 E= 9.642111D-01
MO Center= 3.2D-01, 1.4D-01, -6.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.712635 3 C s 39 9.021234 2 C s
130 4.177514 5 O s 69 2.284560 3 C px
64 2.246508 3 C s 70 2.005601 3 C py
43 1.980947 2 C s 72 -1.982808 3 C s
41 1.862128 2 C py 97 -1.834054 4 O s
Vector 77 Occ=0.000000D+00 E= 9.761045D-01
MO Center= 5.9D-01, 6.1D-01, -1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.382498 5 O s 39 2.117139 2 C s
128 -1.897314 5 O py 72 1.652990 3 C s
98 -1.338663 4 O px 42 -1.314610 2 C pz
41 -1.293945 2 C py 132 1.258733 5 O py
186 -1.215243 8 H s 101 -1.175526 4 O s
Vector 78 Occ=0.000000D+00 E= 1.001069D+00
MO Center= 5.7D-01, 2.5D-01, -8.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.855064 5 O s 43 3.798143 2 C s
101 3.800958 4 O s 72 -3.486176 3 C s
42 2.316386 2 C pz 70 -2.231104 3 C py
129 -2.206193 5 O pz 71 -2.167239 3 C pz
41 2.088352 2 C py 186 1.853540 8 H s
Vector 79 Occ=0.000000D+00 E= 1.015245D+00
MO Center= 6.4D-01, 6.5D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.586147 5 O s 72 4.825234 3 C s
39 4.295592 2 C s 68 -4.313580 3 C s
43 -3.566527 2 C s 129 2.720582 5 O pz
71 2.647474 3 C pz 97 -2.448718 4 O s
69 2.203064 3 C px 70 2.005300 3 C py
Vector 80 Occ=0.000000D+00 E= 1.041044D+00
MO Center= 6.0D-01, 5.1D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.654174 4 O s 39 -3.304671 2 C s
97 -2.799015 4 O s 41 -2.459154 2 C py
55 2.203001 2 C dxz 176 -1.777549 7 H s
159 1.702489 6 F s 155 1.613164 6 F s
40 1.365208 2 C px 99 -1.272781 4 O py
Vector 81 Occ=0.000000D+00 E= 1.048643D+00
MO Center= 7.9D-01, 6.7D-01, -4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.544056 5 O s 68 5.326474 3 C s
126 -4.926035 5 O s 101 -3.630915 4 O s
72 -2.705510 3 C s 39 -2.668331 2 C s
73 2.097464 3 C px 98 2.091522 4 O px
187 -2.087860 8 H s 97 -1.813514 4 O s
Vector 82 Occ=0.000000D+00 E= 1.067332D+00
MO Center= 9.4D-01, 3.4D-01, -3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.361352 3 C s 126 5.693984 5 O s
43 -4.935886 2 C s 39 4.434953 2 C s
101 -2.416727 4 O s 68 -2.394091 3 C s
42 -1.873144 2 C pz 41 1.833022 2 C py
69 1.758694 3 C px 74 -1.717537 3 C py
Vector 83 Occ=0.000000D+00 E= 1.070199D+00
MO Center= 4.6D-01, 2.2D-01, 4.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.074556 4 O s 72 6.313133 3 C s
43 -5.261421 2 C s 68 -3.498977 3 C s
39 -2.879721 2 C s 126 1.972498 5 O s
42 1.938177 2 C pz 75 1.912782 3 C pz
54 -1.848015 2 C dxy 101 -1.784618 4 O s
Vector 84 Occ=0.000000D+00 E= 1.093706D+00
MO Center= 4.9D-01, 6.6D-01, -3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.138158 3 C s 126 -5.055896 5 O s
43 4.900464 2 C s 39 4.071811 2 C s
71 -2.976112 3 C pz 14 -2.794575 1 F s
97 -2.409419 4 O s 101 1.974990 4 O s
129 -1.608205 5 O pz 122 1.337627 5 O s
Vector 85 Occ=0.000000D+00 E= 1.120554D+00
MO Center= 5.0D-01, 2.8D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.676829 2 C s 72 4.386865 3 C s
43 -4.003652 2 C s 97 -3.203674 4 O s
69 2.826367 3 C px 42 -2.790445 2 C pz
101 -2.802801 4 O s 70 2.704430 3 C py
68 2.237649 3 C s 10 2.183509 1 F s
Vector 86 Occ=0.000000D+00 E= 1.151007D+00
MO Center= 9.4D-02, -3.9D-01, 8.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.013308 1 F s 41 4.874374 2 C py
159 -3.216937 6 F s 42 2.923502 2 C pz
43 -2.523923 2 C s 39 -2.178054 2 C s
72 2.115034 3 C s 68 1.818366 3 C s
126 -1.712672 5 O s 10 1.619159 1 F s
Vector 87 Occ=0.000000D+00 E= 1.186816D+00
MO Center= 1.7D-01, -2.5D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.683155 3 C s 42 4.442554 2 C pz
39 -4.356433 2 C s 40 -4.304341 2 C px
126 -3.804500 5 O s 159 -3.096681 6 F s
70 -2.302115 3 C py 155 -2.261873 6 F s
54 -2.174228 2 C dxy 86 -1.430694 3 C dyz
Vector 88 Occ=0.000000D+00 E= 1.215069D+00
MO Center= 2.5D-01, 4.9D-02, 3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.199426 4 O s 68 -8.675598 3 C s
39 4.152120 2 C s 69 -4.009315 3 C px
126 -4.006632 5 O s 71 -3.633276 3 C pz
70 -3.515670 3 C py 101 2.670610 4 O s
99 -2.206891 4 O py 83 -2.121010 3 C dxy
Vector 89 Occ=0.000000D+00 E= 1.249748D+00
MO Center= -5.0D-01, -6.3D-01, -6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.305088 3 C s 43 -6.444334 2 C s
14 4.424888 1 F s 71 -3.783173 3 C pz
126 -3.015683 5 O s 40 2.909546 2 C px
68 -2.583029 3 C s 41 2.455837 2 C py
10 -2.044684 1 F s 46 1.954542 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.271020D+00
MO Center= -3.4D-01, -1.2D+00, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.099793 2 C s 68 -6.035565 3 C s
14 -3.486309 1 F s 10 3.437464 1 F s
72 -2.799300 3 C s 178 -1.980397 7 H s
53 1.468868 2 C dxx 71 -1.301255 3 C pz
44 1.228818 2 C px 6 -1.175849 1 F s
Vector 91 Occ=0.000000D+00 E= 1.282904D+00
MO Center= -9.0D-01, 1.2D-01, 1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.943490 2 C s 155 5.830552 6 F s
72 -5.389094 3 C s 159 -4.661693 6 F s
10 -2.701380 1 F s 41 -2.115818 2 C py
151 -1.827434 6 F s 45 1.716042 2 C py
126 1.438676 5 O s 75 -1.420245 3 C pz
Vector 92 Occ=0.000000D+00 E= 1.294288D+00
MO Center= -1.6D-01, -6.0D-02, -3.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.556519 3 C s 39 -4.115712 2 C s
64 -3.237776 3 C s 41 2.264873 2 C py
10 2.245628 1 F s 82 -2.199933 3 C dxx
187 -2.189420 8 H s 87 -2.132164 3 C dzz
85 -2.023852 3 C dyy 43 1.631130 2 C s
Vector 93 Occ=0.000000D+00 E= 1.332926D+00
MO Center= -9.3D-01, -7.0D-02, 6.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.371177 3 C s 43 3.103820 2 C s
187 -1.999009 8 H s 46 -1.973156 2 C pz
68 1.848181 3 C s 42 1.604014 2 C pz
159 -1.543314 6 F s 158 -1.331628 6 F pz
69 -1.295110 3 C px 101 1.287111 4 O s
Vector 94 Occ=0.000000D+00 E= 1.336747D+00
MO Center= -7.5D-01, -1.0D+00, 3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.756237 3 C s 39 -2.475969 2 C s
40 2.433142 2 C px 155 2.130157 6 F s
130 -1.580165 5 O s 10 1.492955 1 F s
11 -1.422081 1 F px 35 1.378086 2 C s
187 1.384311 8 H s 43 1.347847 2 C s
Vector 95 Occ=0.000000D+00 E= 1.357987D+00
MO Center= -4.4D-01, -2.8D-01, 4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.254747 3 C s 64 -2.631956 3 C s
72 2.513967 3 C s 39 2.475775 2 C s
130 -2.392594 5 O s 176 2.239136 7 H s
82 -2.222732 3 C dxx 85 -2.197190 3 C dyy
40 -2.017880 2 C px 35 -1.856704 2 C s
Vector 96 Occ=0.000000D+00 E= 1.383830D+00
MO Center= -4.9D-01, -3.0D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.523386 3 C s 43 3.263014 2 C s
35 2.678487 2 C s 10 -2.385967 1 F s
176 -2.085152 7 H s 41 -1.912972 2 C py
56 1.902855 2 C dyy 159 1.851965 6 F s
58 1.795560 2 C dzz 53 1.748225 2 C dxx
Vector 97 Occ=0.000000D+00 E= 1.398313D+00
MO Center= 2.1D-01, -6.0D-02, -1.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.639236 3 C s 39 9.292262 2 C s
64 -3.986843 3 C s 87 -3.829775 3 C dzz
101 -3.845951 4 O s 10 -3.668016 1 F s
130 -3.341523 5 O s 155 -3.186957 6 F s
82 -3.076674 3 C dxx 72 2.891367 3 C s
Vector 98 Occ=0.000000D+00 E= 1.405421D+00
MO Center= 2.4D-01, -7.0D-01, 1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.049957 2 C s 72 -5.587650 3 C s
68 5.104735 3 C s 177 -5.012973 7 H s
176 -4.142102 7 H s 42 3.860700 2 C pz
55 2.593205 2 C dxz 44 2.384238 2 C px
184 2.145780 7 H pz 40 2.098465 2 C px
Vector 99 Occ=0.000000D+00 E= 1.440403D+00
MO Center= 2.0D-01, 2.3D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.736557 2 C s 68 -7.503830 3 C s
97 -3.776313 4 O s 42 -3.284230 2 C pz
10 -3.153710 1 F s 69 3.043793 3 C px
70 2.888956 3 C py 87 2.800702 3 C dzz
64 2.547713 3 C s 40 -2.002621 2 C px
Vector 100 Occ=0.000000D+00 E= 1.459341D+00
MO Center= -1.3D-01, -7.2D-02, 3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.851046 2 C s 35 -5.415921 2 C s
68 -4.217733 3 C s 58 -4.119756 2 C dzz
53 -3.872329 2 C dxx 56 -3.534542 2 C dyy
14 -3.254735 1 F s 159 -2.218448 6 F s
10 1.772293 1 F s 97 1.474953 4 O s
Vector 101 Occ=0.000000D+00 E= 1.468291D+00
MO Center= 9.8D-02, -4.0D-02, -5.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.558264 2 C s 68 8.398831 3 C s
130 -5.062083 5 O s 187 3.079746 8 H s
85 -2.602075 3 C dyy 159 -2.581746 6 F s
35 -2.561650 2 C s 56 -2.498324 2 C dyy
10 2.439210 1 F s 64 -2.318835 3 C s
Vector 102 Occ=0.000000D+00 E= 1.532562D+00
MO Center= 8.9D-02, 8.2D-02, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.962670 2 C s 68 -9.099163 3 C s
35 -6.661494 2 C s 58 -4.972929 2 C dzz
53 -4.674541 2 C dxx 56 -4.338739 2 C dyy
14 -3.629914 1 F s 159 -3.559449 6 F s
64 2.966256 3 C s 40 -2.903745 2 C px
Vector 103 Occ=0.000000D+00 E= 1.593441D+00
MO Center= 1.1D-01, 3.5D-01, -8.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.959620 6 F s 10 2.642754 1 F s
42 2.131978 2 C pz 68 -1.981174 3 C s
72 -1.876020 3 C s 43 1.734647 2 C s
58 -1.619017 2 C dzz 130 1.534761 5 O s
126 -1.503589 5 O s 85 1.433812 3 C dyy
Vector 104 Occ=0.000000D+00 E= 1.664607D+00
MO Center= 2.9D-01, 3.2D-01, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.144394 3 C s 39 -1.403689 2 C s
87 -1.078779 3 C dzz 64 -1.045016 3 C s
97 1.018580 4 O s 69 -0.944858 3 C px
155 -0.889062 6 F s 142 0.738781 5 O dxz
53 0.673889 2 C dxx 143 0.673657 5 O dyy
Vector 105 Occ=0.000000D+00 E= 1.718930D+00
MO Center= 7.6D-01, 6.1D-01, -2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.204725 2 C s 68 -5.109727 3 C s
35 -4.123285 2 C s 97 -3.172712 4 O s
58 -2.997750 2 C dzz 87 3.006709 3 C dzz
56 -2.756374 2 C dyy 64 2.627207 3 C s
53 -2.491271 2 C dxx 159 -2.259245 6 F s
Vector 106 Occ=0.000000D+00 E= 1.857642D+00
MO Center= 3.9D-02, 1.4D-01, -2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.442015 2 C s 10 -1.269276 1 F s
70 1.211616 3 C py 126 1.074294 5 O s
40 -1.064039 2 C px 42 -0.925378 2 C pz
87 -0.899698 3 C dzz 142 0.865096 5 O dxz
159 -0.867792 6 F s 101 -0.813094 4 O s
Vector 107 Occ=0.000000D+00 E= 1.868867D+00
MO Center= -7.1D-02, -2.1D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.508981 2 C s 68 -1.616692 3 C s
40 1.416860 2 C px 176 -1.261132 7 H s
144 1.160288 5 O dyz 10 -1.055125 1 F s
70 1.003618 3 C py 71 -0.992275 3 C pz
72 0.929303 3 C s 84 -0.911677 3 C dxz
Vector 108 Occ=0.000000D+00 E= 1.933242D+00
MO Center= -6.5D-01, -4.9D-01, 5.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.373538 4 O s 72 1.069528 3 C s
71 -0.867348 3 C pz 26 0.860929 1 F dxz
43 -0.799891 2 C s 69 -0.750675 3 C px
41 0.675745 2 C py 70 -0.671287 3 C py
87 -0.669839 3 C dzz 28 -0.659409 1 F dyz
Vector 109 Occ=0.000000D+00 E= 1.976060D+00
MO Center= -2.8D-01, 1.8D-01, 1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.832949 2 C s 126 -2.393547 5 O s
68 -2.291089 3 C s 186 2.243547 8 H s
43 1.271600 2 C s 187 -1.257419 8 H s
71 -1.165229 3 C pz 128 1.051695 5 O py
130 0.921076 5 O s 70 0.780431 3 C py
Vector 110 Occ=0.000000D+00 E= 2.024315D+00
MO Center= -2.2D-02, 1.8D-01, 1.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.090547 3 C s 82 -0.978723 3 C dxx
142 -0.872093 5 O dxz 86 0.849513 3 C dyz
71 0.835193 3 C pz 84 -0.822466 3 C dxz
114 0.688732 4 O dyy 26 0.675711 1 F dxz
40 -0.640247 2 C px 159 -0.557284 6 F s
Vector 111 Occ=0.000000D+00 E= 2.049185D+00
MO Center= -1.3D-01, -3.1D-01, -7.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.868265 5 O s 186 -3.309975 8 H s
39 2.307068 2 C s 128 -1.555848 5 O py
127 -1.513518 5 O px 193 -1.250974 8 H py
141 1.140838 5 O dxy 84 -1.056336 3 C dxz
72 1.018055 3 C s 187 0.977891 8 H s
Vector 112 Occ=0.000000D+00 E= 2.078995D+00
MO Center= -2.9D-01, -4.5D-01, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.430967 8 H s 130 2.567318 5 O s
187 -2.085509 8 H s 39 -1.943380 2 C s
68 -1.622465 3 C s 128 1.622861 5 O py
127 1.557383 5 O px 72 -1.529245 3 C s
71 1.429062 3 C pz 193 1.186620 8 H py
Vector 113 Occ=0.000000D+00 E= 2.131814D+00
MO Center= -4.1D-01, -5.0D-02, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.764587 3 C s 57 -1.541559 2 C dyz
82 -1.303812 3 C dxx 58 1.216979 2 C dzz
83 -1.197240 3 C dxy 176 -1.112745 7 H s
126 -1.074560 5 O s 39 -1.048254 2 C s
54 -0.958093 2 C dxy 43 0.870404 2 C s
Vector 114 Occ=0.000000D+00 E= 2.203723D+00
MO Center= 1.0D-01, 1.0D-01, -9.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.104136 5 O s 39 -4.864571 2 C s
129 3.939183 5 O pz 43 -3.822228 2 C s
71 3.740625 3 C pz 72 3.748260 3 C s
64 -2.559774 3 C s 87 -2.359243 3 C dzz
101 -1.786360 4 O s 84 -1.658554 3 C dxz
Vector 115 Occ=0.000000D+00 E= 2.283601D+00
MO Center= -7.3D-02, -1.7D-01, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.121523 5 O s 186 -5.649468 8 H s
128 -3.367656 5 O py 72 3.293449 3 C s
43 -3.111369 2 C s 127 -2.649840 5 O px
39 1.899684 2 C s 141 1.787476 5 O dxy
70 1.744208 3 C py 42 -1.637559 2 C pz
Vector 116 Occ=0.000000D+00 E= 2.380739D+00
MO Center= -2.2D-01, -2.1D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.929508 4 O s 41 -2.518102 2 C py
55 2.280716 2 C dxz 39 -1.888952 2 C s
68 -1.835600 3 C s 101 1.808862 4 O s
10 -1.791493 1 F s 14 -1.766567 1 F s
70 -1.769837 3 C py 159 1.735851 6 F s
Vector 117 Occ=0.000000D+00 E= 2.392797D+00
MO Center= -3.7D-01, -1.5D-01, 5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.367665 2 C dxy 68 -1.751187 3 C s
155 1.281972 6 F s 72 -1.191771 3 C s
43 1.141166 2 C s 41 -1.027141 2 C py
10 -1.019569 1 F s 159 0.957158 6 F s
171 -0.953089 6 F dxz 176 0.919199 7 H s
Vector 118 Occ=0.000000D+00 E= 2.465445D+00
MO Center= 7.5D-01, 6.7D-01, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.512732 4 O s 39 -4.783903 2 C s
43 -3.763104 2 C s 72 3.535969 3 C s
69 -3.452942 3 C px 70 -3.437291 3 C py
98 -3.088950 4 O px 99 -2.911590 4 O py
64 -2.862335 3 C s 130 -2.468149 5 O s
Vector 119 Occ=0.000000D+00 E= 2.479795D+00
MO Center= 6.2D-01, 5.3D-01, -5.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.740141 4 O s 68 -2.574369 3 C s
86 2.308729 3 C dyz 186 -2.187588 8 H s
84 1.954029 3 C dxz 100 -1.662386 4 O pz
98 -1.528716 4 O px 69 -1.481191 3 C px
64 -1.446939 3 C s 130 -1.441250 5 O s
Vector 120 Occ=0.000000D+00 E= 2.504079D+00
MO Center= -2.8D-01, -3.8D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -2.363708 7 H s 97 2.193745 4 O s
83 -1.824732 3 C dxy 155 -1.655966 6 F s
58 1.640096 2 C dzz 42 1.468561 2 C pz
82 -1.394809 3 C dxx 84 -1.351916 3 C dxz
54 -1.283835 2 C dxy 64 -1.205723 3 C s
Vector 121 Occ=0.000000D+00 E= 2.548323D+00
MO Center= -3.5D-01, -3.4D-01, 1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.861464 5 O s 155 -2.086718 6 F s
10 -2.046538 1 F s 40 -2.011935 2 C px
43 1.876359 2 C s 129 1.664706 5 O pz
56 1.631873 2 C dyy 57 1.578069 2 C dyz
71 1.389417 3 C pz 35 1.312203 2 C s
Vector 122 Occ=0.000000D+00 E= 2.636583D+00
MO Center= -1.0D-01, -1.2D-01, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.022845 5 O s 86 1.833223 3 C dyz
10 -1.672050 1 F s 70 1.435180 3 C py
87 -1.430394 3 C dzz 43 1.401276 2 C s
35 1.393401 2 C s 42 -1.338120 2 C pz
53 1.233131 2 C dxx 130 -1.225909 5 O s
Vector 123 Occ=0.000000D+00 E= 2.678261D+00
MO Center= 3.2D-02, -4.5D-01, 5.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.098310 2 C s 176 -3.687159 7 H s
68 -2.886022 3 C s 43 -2.573541 2 C s
72 2.524365 3 C s 126 2.349279 5 O s
40 1.962568 2 C px 84 -1.690616 3 C dxz
186 -1.589834 8 H s 129 1.553524 5 O pz
Vector 124 Occ=0.000000D+00 E= 2.765202D+00
MO Center= 3.1D-01, -2.3D-01, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.178868 7 H s 35 -1.992264 2 C s
42 -1.635407 2 C pz 58 -1.642839 2 C dzz
84 -1.598758 3 C dxz 155 1.429019 6 F s
39 -1.344334 2 C s 182 -1.323933 7 H px
175 -1.217229 7 H s 86 -1.128928 3 C dyz
Vector 125 Occ=0.000000D+00 E= 2.809372D+00
MO Center= 3.1D-01, 1.7D-01, -8.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.349919 2 C s 68 -1.289633 3 C s
65 -1.250590 3 C px 66 1.164807 3 C py
126 0.958419 5 O s 69 0.844509 3 C px
61 0.800279 3 C px 71 -0.794749 3 C pz
53 0.775418 2 C dxx 97 0.773380 4 O s
Vector 126 Occ=0.000000D+00 E= 2.920671D+00
MO Center= 2.5D-01, -3.5D-03, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.294281 5 O s 97 3.299223 4 O s
72 2.027776 3 C s 68 -2.010914 3 C s
83 -1.836461 3 C dxy 130 -1.536516 5 O s
43 -1.452212 2 C s 10 1.319738 1 F s
64 -1.118396 3 C s 98 -1.109197 4 O px
Vector 127 Occ=0.000000D+00 E= 3.032289D+00
MO Center= 4.2D-01, 3.9D-01, -1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.263727 5 O s 97 -5.417565 4 O s
130 -3.955648 5 O s 143 -2.313208 5 O dyy
140 -2.279096 5 O dxx 145 -1.932091 5 O dzz
68 1.626064 3 C s 187 1.511529 8 H s
72 1.494429 3 C s 111 1.482099 4 O dxx
Vector 128 Occ=0.000000D+00 E= 3.076599D+00
MO Center= 1.1D+00, 1.0D+00, -3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.533996 4 O s 72 3.806258 3 C s
101 -2.848012 4 O s 43 -2.803863 2 C s
116 -2.448241 4 O dzz 111 -2.409605 4 O dxx
114 -2.416035 4 O dyy 39 -2.229727 2 C s
126 1.703681 5 O s 93 -1.493480 4 O s
Vector 129 Occ=0.000000D+00 E= 3.178931D+00
MO Center= 2.6D-01, -1.4D-02, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.511766 3 C s 155 -1.548070 6 F s
54 -1.328434 2 C dxy 41 1.298903 2 C py
72 1.175940 3 C s 14 1.169667 1 F s
39 -1.168926 2 C s 43 -1.155639 2 C s
80 1.119584 3 C dyz 86 -1.093628 3 C dyz
Vector 130 Occ=0.000000D+00 E= 3.206018D+00
MO Center= 2.1D-01, -6.8D-02, 3.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.705172 2 C s 176 2.495137 7 H s
35 -2.334798 2 C s 55 -1.690728 2 C dxz
10 1.592814 1 F s 126 1.436887 5 O s
58 -1.355362 2 C dzz 159 -1.343464 6 F s
56 -1.336347 2 C dyy 53 -1.072468 2 C dxx
Vector 131 Occ=0.000000D+00 E= 3.255645D+00
MO Center= 5.2D-01, 3.9D-01, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.115995 2 C s 126 -1.047252 5 O s
76 0.950953 3 C dxx 82 -0.908955 3 C dxx
79 -0.902853 3 C dyy 155 -0.604633 6 F s
83 -0.522724 3 C dxy 40 -0.512148 2 C px
177 0.511362 7 H s 42 -0.464815 2 C pz
Vector 132 Occ=0.000000D+00 E= 3.286339D+00
MO Center= 1.5D-01, -1.4D-01, 3.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.614131 2 C s 68 -2.729132 3 C s
42 -1.885096 2 C pz 176 1.795520 7 H s
54 1.785249 2 C dxy 55 -1.681648 2 C dxz
71 -1.482086 3 C pz 87 -1.250400 3 C dzz
35 -1.183505 2 C s 38 -1.122256 2 C pz
Vector 133 Occ=0.000000D+00 E= 3.340981D+00
MO Center= 2.3D-01, 3.0D-02, 1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.749840 3 C s 86 -2.019102 3 C dyz
126 2.003533 5 O s 72 1.585891 3 C s
58 -1.459369 2 C dzz 35 -1.385666 2 C s
130 -1.277863 5 O s 57 -1.266312 2 C dyz
84 -1.205389 3 C dxz 43 -1.192755 2 C s
Vector 134 Occ=0.000000D+00 E= 3.359739D+00
MO Center= 1.7D-01, -7.5D-02, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.396049 2 C px 126 -2.368302 5 O s
64 -1.684733 3 C s 176 -1.585411 7 H s
57 -1.380109 2 C dyz 85 -1.351305 3 C dyy
159 1.334913 6 F s 68 1.321919 3 C s
71 -1.280780 3 C pz 155 1.261294 6 F s
Vector 135 Occ=0.000000D+00 E= 3.418428D+00
MO Center= 1.8D-01, -5.2D-02, 2.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.537912 5 O s 97 -2.428257 4 O s
43 1.961394 2 C s 67 1.950217 3 C pz
84 -1.897884 3 C dxz 57 1.869049 2 C dyz
71 1.876254 3 C pz 83 1.719492 3 C dxy
72 -1.638053 3 C s 58 -1.473410 2 C dzz
Vector 136 Occ=0.000000D+00 E= 3.458345D+00
MO Center= 2.9D-01, 1.4D-01, 5.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.026817 3 C s 126 -2.602550 5 O s
72 -2.194407 3 C s 57 2.093729 2 C dyz
41 -1.979954 2 C py 43 1.962896 2 C s
176 1.902312 7 H s 40 -1.824450 2 C px
53 -1.692051 2 C dxx 87 1.545510 3 C dzz
Vector 137 Occ=0.000000D+00 E= 3.485638D+00
MO Center= 6.2D-02, -1.9D-01, 2.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.446028 5 O s 97 -3.353110 4 O s
69 2.026269 3 C px 186 -1.953619 8 H s
70 1.934947 3 C py 71 1.827136 3 C pz
129 1.741365 5 O pz 43 -1.502022 2 C s
58 1.346780 2 C dzz 53 -1.328111 2 C dxx
Vector 138 Occ=0.000000D+00 E= 3.553643D+00
MO Center= 8.9D-02, -1.5D-01, 3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.237595 7 H s 55 -2.964891 2 C dxz
155 -2.866315 6 F s 97 -2.834969 4 O s
68 2.816381 3 C s 40 -2.202269 2 C px
36 -2.167912 2 C px 39 2.155284 2 C s
42 -2.076819 2 C pz 41 1.680759 2 C py
Vector 139 Occ=0.000000D+00 E= 3.597943D+00
MO Center= 2.6D-01, 5.4D-02, -4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.295814 2 C s 72 -3.074843 3 C s
68 2.979514 3 C s 97 -2.255510 4 O s
10 1.882951 1 F s 54 -1.805227 2 C dxy
176 -1.743247 7 H s 39 -1.712201 2 C s
42 1.642802 2 C pz 84 1.303280 3 C dxz
Vector 140 Occ=0.000000D+00 E= 3.676532D+00
MO Center= -3.7D-01, -4.6D-01, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.752499 2 C s 43 1.180900 2 C s
189 -0.902852 8 H px 72 -0.845166 3 C s
42 -0.777152 2 C pz 190 0.741117 8 H py
155 0.731107 6 F s 10 -0.611271 1 F s
159 -0.592124 6 F s 193 -0.522296 8 H py
Vector 141 Occ=0.000000D+00 E= 3.732282D+00
MO Center= 3.9D-01, 1.7D-01, -4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.275554 1 F s 68 2.482405 3 C s
83 1.704568 3 C dxy 39 -1.378362 2 C s
77 -1.286096 3 C dxy 42 1.275264 2 C pz
155 -1.278096 6 F s 38 1.133620 2 C pz
12 1.094071 1 F py 112 1.067196 4 O dxy
Vector 142 Occ=0.000000D+00 E= 3.873364D+00
MO Center= -2.0D-01, -3.8D-01, 6.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.174059 6 F s 10 -3.057812 1 F s
72 -1.869567 3 C s 39 -1.725232 2 C s
43 1.568720 2 C s 174 -1.235399 6 F dzz
172 -1.169978 6 F dyy 41 -1.106504 2 C py
156 1.099735 6 F px 37 -1.043871 2 C py
Vector 143 Occ=0.000000D+00 E= 3.897408D+00
MO Center= 2.5D-01, -7.5D-01, 8.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.603758 1 F s 14 -2.264707 1 F s
41 -1.343062 2 C py 43 1.204778 2 C s
24 -1.127609 1 F dxx 29 -1.075957 1 F dzz
126 1.050186 5 O s 159 1.021028 6 F s
27 -0.994179 1 F dyy 180 -0.988134 7 H py
Vector 144 Occ=0.000000D+00 E= 3.933558D+00
MO Center= 2.9D-01, -5.0D-01, 6.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.666931 1 F s 72 1.333799 3 C s
41 1.308508 2 C py 43 -1.166835 2 C s
155 -1.024160 6 F s 24 -0.897942 1 F dxx
12 0.831032 1 F py 29 -0.831536 1 F dzz
40 0.793492 2 C px 37 0.736717 2 C py
Vector 145 Occ=0.000000D+00 E= 3.968957D+00
MO Center= -3.4D-01, -3.4D-01, 5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.001484 6 F s 10 4.836323 1 F s
39 -3.483035 2 C s 43 3.361409 2 C s
68 3.227451 3 C s 159 -1.988701 6 F s
72 -1.935146 3 C s 126 -1.856562 5 O s
97 1.717427 4 O s 42 1.658402 2 C pz
Vector 146 Occ=0.000000D+00 E= 4.057687D+00
MO Center= -4.2D-01, -3.1D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.931902 6 F s 187 2.123422 8 H s
10 1.847382 1 F s 130 -1.644602 5 O s
126 -1.037960 5 O s 43 0.961458 2 C s
71 -0.931329 3 C pz 40 0.913804 2 C px
68 0.908541 3 C s 141 0.908783 5 O dxy
Vector 147 Occ=0.000000D+00 E= 4.072325D+00
MO Center= -1.3D-01, -4.7D-01, -7.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.418491 2 C s 42 -2.017927 2 C pz
68 -1.992362 3 C s 97 -1.916300 4 O s
14 -1.632811 1 F s 70 1.442995 3 C py
87 1.166606 3 C dzz 69 1.139329 3 C px
126 1.130954 5 O s 191 -0.988903 8 H pz
Vector 148 Occ=0.000000D+00 E= 4.182240D+00
MO Center= -5.5D-01, -7.6D-01, 5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.491970 1 F s 68 -1.832798 3 C s
14 -1.687210 1 F s 37 -1.538686 2 C py
72 -1.421159 3 C s 43 1.390544 2 C s
27 -1.372381 1 F dyy 155 -1.340375 6 F s
24 -0.996398 1 F dxx 159 0.961017 6 F s
Vector 149 Occ=0.000000D+00 E= 4.205242D+00
MO Center= -2.0D-01, -3.1D-02, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.197148 2 C s 72 -2.075144 3 C s
68 -1.852893 3 C s 155 1.685332 6 F s
97 1.496499 4 O s 159 -1.447823 6 F s
38 1.350363 2 C pz 10 1.256800 1 F s
14 -1.222891 1 F s 36 -1.174761 2 C px
Vector 150 Occ=0.000000D+00 E= 4.748938D+00
MO Center= 3.3D-01, -5.1D-01, 1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.516285 2 C s 72 -2.428167 3 C s
177 -1.262780 7 H s 49 -1.080749 2 C dxz
39 -1.019107 2 C s 38 -0.923458 2 C pz
36 -0.899916 2 C px 68 0.897077 3 C s
181 -0.874148 7 H pz 58 0.832968 2 C dzz
Vector 151 Occ=0.000000D+00 E= 4.841509D+00
MO Center= 2.9D-01, 2.9D-01, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.100547 5 O px 124 -0.941897 5 O py
119 -0.891622 5 O px 127 -0.780759 5 O px
120 0.762145 5 O py 128 0.599953 5 O py
43 -0.576452 2 C s 176 0.432516 7 H s
42 -0.425477 2 C pz 177 0.412362 7 H s
Vector 152 Occ=0.000000D+00 E= 4.906266D+00
MO Center= 1.2D+00, 1.1D+00, -3.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.081996 4 O px 95 -1.014841 4 O py
90 -0.866097 4 O px 91 0.814785 4 O py
98 -0.767781 4 O px 99 0.663445 4 O py
123 0.417572 5 O px 102 0.408077 4 O px
73 -0.397484 3 C px 74 0.378077 3 C py
Vector 153 Occ=0.000000D+00 E= 5.043479D+00
MO Center= 1.3D+00, 1.2D+00, -2.1D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.828754 3 C pz 96 1.604437 4 O pz
126 1.517998 5 O s 39 -1.233884 2 C s
92 -1.217660 4 O pz 130 1.017431 5 O s
100 -0.960369 4 O pz 72 -0.831573 3 C s
84 -0.798446 3 C dxz 86 -0.650247 3 C dyz
Vector 154 Occ=0.000000D+00 E= 5.438948D+00
MO Center= 1.7D-01, 1.3D-01, -1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.610311 5 O pz 68 1.550818 3 C s
64 -1.209076 3 C s 121 -1.075522 5 O pz
186 -0.977545 8 H s 72 -0.972587 3 C s
84 -0.972170 3 C dxz 87 -0.908393 3 C dzz
97 0.864169 4 O s 67 0.841433 3 C pz
Vector 155 Occ=0.000000D+00 E= 5.794350D+00
MO Center= 3.7D-01, 3.1D-01, -1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.801059 3 C s 64 -1.385949 3 C s
124 1.154216 5 O py 123 1.060353 5 O px
186 1.060692 8 H s 141 -0.947530 5 O dxy
84 -0.847033 3 C dxz 86 -0.818487 3 C dyz
95 -0.808613 4 O py 94 -0.760470 4 O px
Vector 156 Occ=0.000000D+00 E= 6.155168D+00
MO Center= -6.9D-02, -1.8D-01, 9.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.338224 2 C s 43 1.214283 2 C s
65 1.156863 3 C px 66 1.103976 3 C py
83 1.037531 3 C dxy 94 0.939964 4 O px
95 0.928308 4 O py 64 0.915916 3 C s
7 -0.891969 1 F px 159 -0.894434 6 F s
Vector 157 Occ=0.000000D+00 E= 6.170914D+00
MO Center= -1.7D-01, -1.4D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.298738 2 C s 39 1.155276 2 C s
65 -1.152253 3 C px 66 -1.096939 3 C py
83 -1.020915 3 C dxy 95 -0.886274 4 O py
94 -0.858726 4 O px 67 -0.824261 3 C pz
112 0.816893 4 O dxy 14 -0.715449 1 F s
Vector 158 Occ=0.000000D+00 E= 6.202006D+00
MO Center= -9.7D-01, 3.6D-01, 1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.134444 2 C s 154 -1.271545 6 F pz
43 1.013810 2 C s 150 1.010795 6 F pz
158 0.955595 6 F pz 152 -0.838660 6 F px
178 -0.809809 7 H s 14 -0.774542 1 F s
46 0.675977 2 C pz 148 0.679105 6 F px
Vector 159 Occ=0.000000D+00 E= 6.208863D+00
MO Center= -8.3D-01, -4.5D-01, 7.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.975625 6 F py 7 0.922179 1 F px
149 0.777667 6 F py 3 -0.734700 1 F px
68 -0.669636 3 C s 157 0.661797 6 F py
11 -0.647170 1 F px 39 -0.616514 2 C s
152 -0.573754 6 F px 72 -0.555077 3 C s
Vector 160 Occ=0.000000D+00 E= 6.252501D+00
MO Center= -5.5D-01, -1.2D+00, 8.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.429783 1 F pz 72 -1.228691 3 C s
5 -1.127097 1 F pz 13 -0.986627 1 F pz
97 0.745591 4 O s 43 0.706634 2 C s
83 -0.645908 3 C dxy 187 0.641350 8 H s
46 -0.636387 2 C pz 17 0.543542 1 F pz
Vector 161 Occ=0.000000D+00 E= 6.369380D+00
MO Center= -7.2D-01, -4.8D-01, 6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.784934 2 C s 43 1.439972 2 C s
97 -1.034016 4 O s 68 -0.991434 3 C s
8 0.966845 1 F py 159 -0.900729 6 F s
14 -0.894383 1 F s 35 -0.892375 2 C s
70 0.856239 3 C py 69 0.844667 3 C px
Vector 162 Occ=0.000000D+00 E= 6.536677D+00
MO Center= -5.0D-01, -3.5D-01, 4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.005611 3 C s 8 0.976235 1 F py
43 0.874999 2 C s 83 0.801455 3 C dxy
4 -0.733600 1 F py 97 -0.703072 4 O s
152 -0.693009 6 F px 64 0.666612 3 C s
153 0.604398 6 F py 37 0.566468 2 C py
Vector 163 Occ=0.000000D+00 E= 6.626491D+00
MO Center= 9.2D-01, 9.1D-01, -4.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.127351 4 O dyz 107 1.115161 4 O dxz
39 -0.688095 2 C s 115 0.572522 4 O dyz
113 -0.563389 4 O dxz 134 0.469180 5 O dxx
155 0.454760 6 F s 137 -0.378643 5 O dyy
138 -0.364870 5 O dyz 136 0.338884 5 O dxz
Vector 164 Occ=0.000000D+00 E= 6.694366D+00
MO Center= 4.4D-01, 4.4D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.847049 5 O dxz 137 0.694495 5 O dyy
138 -0.628350 5 O dyz 134 -0.582166 5 O dxx
39 -0.547499 2 C s 105 -0.545187 4 O dxx
142 -0.540450 5 O dxz 143 -0.424395 5 O dyy
126 -0.400599 5 O s 70 -0.394623 3 C py
Vector 165 Occ=0.000000D+00 E= 6.710164D+00
MO Center= 1.2D+00, 1.1D+00, -3.1D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.338615 2 C s 110 0.935910 4 O dzz
106 0.723243 4 O dxy 69 -0.558063 3 C px
130 -0.547654 5 O s 108 -0.540878 4 O dyy
97 0.533853 4 O s 136 -0.526811 5 O dxz
35 -0.507124 2 C s 126 -0.491233 5 O s
Vector 166 Occ=0.000000D+00 E= 6.817714D+00
MO Center= 4.5D-01, 4.4D-01, -1.3D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.985072 5 O dyz 136 -0.885547 5 O dxz
39 0.724893 2 C s 107 0.721272 4 O dxz
144 -0.688379 5 O dyz 84 0.625490 3 C dxz
109 -0.626277 4 O dyz 134 -0.623831 5 O dxx
142 0.618279 5 O dxz 137 0.475529 5 O dyy
Vector 167 Occ=0.000000D+00 E= 6.934310D+00
MO Center= 1.1D+00, 1.1D+00, -4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -0.887280 4 O dyy 105 0.880881 4 O dxx
114 0.713762 4 O dyy 136 0.671187 5 O dxz
82 -0.653246 3 C dxx 111 -0.650592 4 O dxx
176 -0.598495 7 H s 142 -0.536969 5 O dxz
39 0.468184 2 C s 57 -0.418374 2 C dyz
Vector 168 Occ=0.000000D+00 E= 6.996658D+00
MO Center= 8.5D-01, 7.6D-01, -7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.174632 3 C dxy 97 -1.054423 4 O s
107 1.059447 4 O dxz 109 1.056647 4 O dyz
85 0.994337 3 C dyy 138 -0.939680 5 O dyz
113 -0.880451 4 O dxz 115 -0.882704 4 O dyz
144 0.827785 5 O dyz 39 0.738641 2 C s
Vector 169 Occ=0.000000D+00 E= 7.041454D+00
MO Center= 5.4D-01, 5.1D-01, -1.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.070435 5 O s 97 -2.380570 4 O s
129 1.479980 5 O pz 69 1.431755 3 C px
70 1.351801 3 C py 71 1.266390 3 C pz
186 -1.130375 8 H s 135 -1.108887 5 O dxy
101 -1.083780 4 O s 106 1.015341 4 O dxy
Vector 170 Occ=0.000000D+00 E= 7.135260D+00
MO Center= 9.0D-01, 8.4D-01, -7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.666697 4 O s 126 3.569499 5 O s
72 2.499113 3 C s 43 -2.393087 2 C s
87 -1.640857 3 C dzz 130 -1.637174 5 O s
186 -1.609605 8 H s 82 -1.597176 3 C dxx
68 1.574741 3 C s 85 -1.564180 3 C dyy
Vector 171 Occ=0.000000D+00 E= 7.217543D+00
MO Center= 4.9D-01, 4.7D-01, -1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.499639 2 C s 97 -2.432668 4 O s
87 1.701853 3 C dzz 126 -1.374402 5 O s
142 -1.229023 5 O dxz 35 -1.210100 2 C s
68 -1.204455 3 C s 127 -1.187742 5 O px
128 -1.183410 5 O py 64 1.152554 3 C s
Vector 172 Occ=0.000000D+00 E= 7.302978D+00
MO Center= 4.1D-01, 4.0D-01, -1.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.544886 3 C dyz 186 -1.494940 8 H s
84 1.439952 3 C dxz 135 -1.334006 5 O dxy
141 1.328532 5 O dxy 126 1.164917 5 O s
145 -0.937746 5 O dzz 113 0.750281 4 O dxz
139 0.706025 5 O dzz 128 -0.701012 5 O py
Vector 173 Occ=0.000000D+00 E= 8.572765D+00
MO Center= -1.0D-01, -4.0D-01, 7.1D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.390682 2 C s 35 5.483776 2 C s
47 -3.118088 2 C dxx 52 -3.125192 2 C dzz
50 -3.099973 2 C dyy 58 -3.049081 2 C dzz
53 -3.029440 2 C dxx 56 -2.952500 2 C dyy
31 -1.763489 2 C s 68 -1.656318 3 C s
Vector 174 Occ=0.000000D+00 E= 8.680240D+00
MO Center= 5.5D-01, 4.2D-01, -3.7D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.716574 3 C s 64 5.686215 3 C s
76 -3.069830 3 C dxx 79 -3.076172 3 C dyy
81 -3.050883 3 C dzz 82 -2.872411 3 C dxx
85 -2.837220 3 C dyy 87 -2.760411 3 C dzz
60 -1.727686 3 C s 130 -1.441248 5 O s
Vector 175 Occ=0.000000D+00 E= 8.859393D+00
MO Center= -8.6D-01, -5.9D-01, 7.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.872746 1 F dxz 167 -0.710950 6 F dyz
97 -0.657947 4 O s 165 -0.560849 6 F dxz
126 0.548506 5 O s 166 0.549257 6 F dyy
19 -0.542913 1 F dxy 22 -0.495969 1 F dyz
168 -0.467921 6 F dzz 26 -0.418050 1 F dxz
Vector 176 Occ=0.000000D+00 E= 8.910924D+00
MO Center= -9.0D-01, -3.8D-01, 8.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.909193 6 F dyz 164 0.734641 6 F dxy
20 0.583379 1 F dxz 22 -0.523559 1 F dyz
18 -0.505189 1 F dxx 163 0.481595 6 F dxx
64 0.452750 3 C s 168 -0.453244 6 F dzz
173 -0.441143 6 F dyz 23 0.422436 1 F dzz
Vector 177 Occ=0.000000D+00 E= 8.965870D+00
MO Center= -8.6D-01, -5.3D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.089766 1 F dxz 176 -0.866683 7 H s
164 -0.835366 6 F dxy 55 0.621000 2 C dxz
68 0.620420 3 C s 165 0.569186 6 F dxz
26 -0.563472 1 F dxz 97 0.565741 4 O s
168 0.511620 6 F dzz 64 0.505970 3 C s
Vector 178 Occ=0.000000D+00 E= 8.978685D+00
MO Center= -7.8D-01, -8.6D-01, 5.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.996218 3 C s 167 0.887905 6 F dyz
18 0.778201 1 F dxx 165 0.697207 6 F dxz
23 -0.654542 1 F dzz 126 0.590144 5 O s
39 0.564022 2 C s 20 0.537297 1 F dxz
173 -0.465507 6 F dyz 24 -0.420742 1 F dxx
Vector 179 Occ=0.000000D+00 E= 8.993146D+00
MO Center= -8.5D-01, -6.0D-01, 7.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.900481 1 F dxy 22 -0.767198 1 F dyz
163 -0.706775 6 F dxx 126 -0.522586 5 O s
72 -0.514049 3 C s 68 -0.509616 3 C s
166 0.506148 6 F dyy 25 -0.488299 1 F dxy
167 0.483526 6 F dyz 20 0.423105 1 F dxz
Vector 180 Occ=0.000000D+00 E= 9.150144D+00
MO Center= -8.8D-01, -3.8D-01, 8.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.794621 2 C s 22 0.764161 1 F dyz
68 0.696520 3 C s 165 0.679110 6 F dxz
64 0.653357 3 C s 168 -0.653711 6 F dzz
164 -0.549937 6 F dxy 42 0.526248 2 C pz
21 -0.514561 1 F dyy 166 0.488593 6 F dyy
Vector 181 Occ=0.000000D+00 E= 9.205525D+00
MO Center= -8.2D-01, -7.0D-01, 6.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.049920 6 F dxz 20 -0.829507 1 F dxz
22 -0.751843 1 F dyz 171 -0.675639 6 F dxz
164 -0.665375 6 F dxy 21 0.573818 1 F dyy
26 0.533511 1 F dxz 58 0.529572 2 C dzz
56 -0.523096 2 C dyy 57 0.487636 2 C dyz
Vector 182 Occ=0.000000D+00 E= 9.355064D+00
MO Center= -8.3D-01, -5.8D-01, 7.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351153 2 C s 19 -1.106393 1 F dxy
58 -1.025894 2 C dzz 64 0.784900 3 C s
25 0.774190 1 F dxy 167 0.714137 6 F dyz
56 -0.689889 2 C dyy 163 -0.640246 6 F dxx
22 0.594711 1 F dyz 126 0.596308 5 O s
Vector 183 Occ=0.000000D+00 E= 9.589147D+00
MO Center= -8.9D-01, -4.7D-01, 8.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.706200 6 F s 10 -1.524782 1 F s
68 -1.151682 3 C s 164 1.059486 6 F dxy
41 -1.041111 2 C py 170 -0.926729 6 F dxy
37 -0.916371 2 C py 19 0.860759 1 F dxy
165 0.822740 6 F dxz 54 0.792699 2 C dxy
Vector 184 Occ=0.000000D+00 E= 9.597227D+00
MO Center= -8.0D-01, -6.8D-01, 6.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.873446 2 C s 10 1.834231 1 F s
155 1.578113 6 F s 53 -1.541866 2 C dxx
56 -1.511411 2 C dyy 58 -1.195355 2 C dzz
12 0.911642 1 F py 22 -0.901586 1 F dyz
43 -0.904951 2 C s 164 0.873465 6 F dxy
Vector 185 Occ=0.000000D+00 E= 1.742501D+01
MO Center= 4.8D-01, 4.7D-01, -1.3D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.756399 5 O s 126 4.682818 5 O s
93 3.995587 4 O s 97 3.083613 4 O s
134 -2.837724 5 O dxx 137 -2.837163 5 O dyy
139 -2.845886 5 O dzz 72 2.382734 3 C s
145 -2.271002 5 O dzz 140 -2.253963 5 O dxx
Vector 186 Occ=0.000000D+00 E= 1.760350D+01
MO Center= 1.1D+00, 1.0D+00, -5.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.557353 4 O s 97 5.969486 4 O s
122 -3.893760 5 O s 126 -3.574129 5 O s
105 -2.849717 4 O dxx 108 -2.849174 4 O dyy
110 -2.846072 4 O dzz 116 -2.387034 4 O dzz
111 -2.341384 4 O dxx 114 -2.341159 4 O dyy
Vector 187 Occ=0.000000D+00 E= 2.270387D+01
MO Center= -9.1D-01, -4.0D-01, 8.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 6.566496 6 F s 6 -5.352737 1 F s
155 4.159754 6 F s 10 -3.387918 1 F s
163 -2.599249 6 F dxx 166 -2.605762 6 F dyy
168 -2.601581 6 F dzz 18 2.118998 1 F dxx
21 2.122447 1 F dyy 23 2.122661 1 F dzz
Vector 188 Occ=0.000000D+00 E= 2.291461D+01
MO Center= -8.3D-01, -7.8D-01, 6.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.536873 1 F s 151 5.336491 6 F s
10 4.608571 1 F s 43 3.785535 2 C s
155 3.728135 6 F s 18 -2.616382 1 F dxx
21 -2.609885 1 F dyy 23 -2.615386 1 F dzz
72 -2.226479 3 C s 27 -2.179955 1 F dyy
Vector 189 Occ=0.000000D+00 E= 3.502260D+01
MO Center= 3.3D-01, 1.2D-01, 2.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.730505 3 C s 39 7.498746 2 C s
64 4.514786 3 C s 60 -3.552517 3 C s
35 3.236040 2 C s 31 -2.869273 2 C s
82 -2.298216 3 C dxx 85 -2.289385 3 C dyy
87 -2.272824 3 C dzz 58 -2.179414 2 C dzz
Vector 190 Occ=0.000000D+00 E= 3.542483D+01
MO Center= 1.9D-01, -6.0D-02, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.374504 2 C s 68 -8.195742 3 C s
31 -3.591367 2 C s 35 3.318540 2 C s
58 -2.996707 2 C dzz 53 -2.981702 2 C dxx
56 -2.951028 2 C dyy 60 2.880360 3 C s
64 -2.675176 3 C s 87 2.423828 3 C dzz
Vector 191 Occ=0.000000D+00 E= 6.635749D+01
MO Center= 6.2D-01, 5.9D-01, -1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.315246 5 O s 126 4.138339 5 O s
97 3.715419 4 O s 118 -3.423909 5 O s
93 3.249200 4 O s 72 2.686790 3 C s
89 -2.629295 4 O s 117 2.146614 5 O s
130 -2.017737 5 O s 145 -1.889785 5 O dzz
Vector 192 Occ=0.000000D+00 E= 6.676838D+01
MO Center= 9.4D-01, 8.8D-01, -7.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.593767 4 O s 93 4.132698 4 O s
126 -4.151975 5 O s 89 -3.449236 4 O s
122 -3.203965 5 O s 118 2.654223 5 O s
88 2.151706 4 O s 116 -2.013196 4 O dzz
111 -1.988720 4 O dxx 114 -1.987710 4 O dyy
Vector 193 Occ=0.000000D+00 E= 8.427072D+01
MO Center= -9.2D-01, -3.7D-01, 8.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.078123 6 F s 155 3.579360 6 F s
147 -3.281242 6 F s 6 -3.223542 1 F s
10 -2.813879 1 F s 2 2.593580 1 F s
146 2.159958 6 F s 1 -1.707255 1 F s
169 -1.645646 6 F dxx 172 -1.635755 6 F dyy
Vector 194 Occ=0.000000D+00 E= 8.495131D+01
MO Center= -8.2D-01, -8.1D-01, 6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.125880 1 F s 10 4.067330 1 F s
43 3.553346 2 C s 2 -3.320212 1 F s
151 3.269127 6 F s 155 3.198588 6 F s
147 -2.624458 6 F s 1 2.168237 1 F s
72 -2.101748 3 C s 24 -1.714424 1 F dxx
center of mass
--------------
x = -0.03784290 y = 0.00514066 z = 0.02552502
moments of inertia (a.u.)
------------------
602.638166027422 -158.805915921157 135.591838887514
-158.805915921157 559.112260788119 36.715414766321
135.591838887514 36.715414766321 519.043112627098
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 -0.325952 -0.153857 -0.153857 -0.018239
1 0 1 0 -0.929673 -0.558553 -0.558553 0.187433
1 0 0 1 0.066277 0.190348 0.190348 -0.314419
2 2 0 0 -26.433353 -71.871901 -71.871901 117.310449
2 1 1 0 -2.382052 -40.190364 -40.190364 77.998677
2 1 0 1 2.555935 32.326335 32.326335 -62.096735
2 0 2 0 -26.635834 -82.144409 -82.144409 137.652984
2 0 1 1 0.781135 9.768372 9.768372 -18.755609
2 0 0 2 -23.851155 -95.081300 -95.081300 166.311446
Line search:
step= 1.00 grad=-5.3D-07 hess=-5.2D-07 energy= -427.275328 mode=accept
new step= 1.00 predicted energy= -427.275328
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 F 9.0000 -0.66024794 -1.53253754 0.18117782
2 C 6.0000 -0.07672234 -0.38564331 0.70141567
3 C 6.0000 0.57671886 0.44314291 -0.42551369
4 O 8.0000 1.40261438 1.28394323 -0.17436462
5 O 8.0000 0.14786278 0.16730161 -1.67526709
6 F 9.0000 -1.07103620 0.35477205 1.27871771
7 H 1.0000 0.65162108 -0.67671652 1.46945071
8 H 1.0000 -0.48351178 -0.57916526 -1.63325203
Atomic Mass
-----------
F 18.998400
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 247.3778095116
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0182389039 0.1874327414 -0.3144187213
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
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
H 6-311++G(2d,2p) 6 10 4s2p
O 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 : 8
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: 194
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
F 0.50 49 12.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 384
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=pbe formula=C2F2H2O2 charge=0 mult=1
Time after variat. SCF: 34.0
Time prior to 1st pass: 34.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96846436
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753282262 -6.75D+02 4.07D-06 3.58D-07 34.2
d= 0,ls=0.0,diis 2 -427.2753280391 1.87D-07 3.20D-06 2.43D-06 34.5
Total DFT energy = -427.275328039104
One electron energy = -1080.213802393318
Coulomb energy = 454.761369265479
Exchange-Corr. energy = -49.200704422902
Nuclear repulsion energy = 247.377809511637
Numeric. integr. density = 47.999996862950
Total iterative time = 0.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.431338D+01
MO Center= -6.6D-01, -1.5D+00, 1.8D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.549267 1 F s 2 0.465787 1 F s
10 0.026745 1 F s
Vector 2 Occ=2.000000D+00 E=-2.430614D+01
MO Center= -1.1D+00, 3.5D-01, 1.3D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.549261 6 F s 147 0.465820 6 F s
155 0.025999 6 F s
Vector 3 Occ=2.000000D+00 E=-1.883545D+01
MO Center= 1.5D-01, 1.7D-01, -1.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553242 5 O s 118 0.462021 5 O s
126 0.036264 5 O s
Vector 4 Occ=2.000000D+00 E=-1.877649D+01
MO Center= 1.4D+00, 1.3D+00, -1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.553217 4 O s 89 0.462039 4 O s
97 0.041755 4 O s
Vector 5 Occ=2.000000D+00 E=-1.008403D+01
MO Center= -7.7D-02, -3.9D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565963 2 C s 31 0.451184 2 C s
39 0.094394 2 C s 56 -0.025879 2 C dyy
58 -0.025924 2 C dzz 35 0.025425 2 C s
Vector 6 Occ=2.000000D+00 E=-1.004669D+01
MO Center= 5.8D-01, 4.4D-01, -4.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565799 3 C s 60 0.451065 3 C s
68 0.089648 3 C s 64 0.029826 3 C s
Vector 7 Occ=2.000000D+00 E=-1.189698D+00
MO Center= -7.2D-01, -6.0D-01, 6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.388295 1 F s 151 0.364148 6 F s
10 0.287164 1 F s 155 0.261507 6 F s
35 0.166405 2 C s 2 -0.129491 1 F s
147 -0.121127 6 F s 1 -0.085172 1 F s
146 -0.079663 6 F s 31 -0.066449 2 C s
Vector 8 Occ=2.000000D+00 E=-1.135414D+00
MO Center= -7.8D-01, -5.2D-01, 7.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.427855 6 F s 6 0.405289 1 F s
155 -0.283121 6 F s 10 0.275906 1 F s
147 0.140018 6 F s 2 -0.132984 1 F s
146 0.092016 6 F s 1 -0.087368 1 F s
37 -0.071498 2 C py 33 -0.052659 2 C py
Vector 9 Occ=2.000000D+00 E=-1.046807D+00
MO Center= 4.3D-01, 3.7D-01, -1.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.421932 5 O s 93 0.241091 4 O s
126 0.239556 5 O s 64 0.233708 3 C s
118 -0.140250 5 O s 97 0.122481 4 O s
60 -0.095531 3 C s 117 -0.092065 5 O s
68 0.085572 3 C s 89 -0.081396 4 O s
Vector 10 Occ=2.000000D+00 E=-9.737352D-01
MO Center= 8.2D-01, 7.3D-01, -6.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.419536 4 O s 122 -0.308976 5 O s
97 0.267886 4 O s 126 -0.176324 5 O s
89 -0.142174 4 O s 64 0.105830 3 C s
118 0.102019 5 O s 88 -0.093417 4 O s
65 0.088361 3 C px 66 0.083995 3 C py
Vector 11 Occ=2.000000D+00 E=-7.001020D-01
MO Center= -8.7D-02, -2.7D-01, 4.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.439228 2 C s 64 0.183076 3 C s
151 -0.172590 6 F s 6 -0.167853 1 F s
155 -0.154703 6 F s 10 -0.151052 1 F s
31 -0.138427 2 C s 93 -0.118035 4 O s
43 -0.101498 2 C s 8 0.097416 1 F py
Vector 12 Occ=2.000000D+00 E=-5.952456D-01
MO Center= 1.1D-01, 8.9D-02, -1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270244 3 C s 125 0.181376 5 O pz
123 0.167398 5 O px 124 0.165720 5 O py
186 -0.147946 8 H s 93 -0.146360 4 O s
97 -0.128284 4 O s 185 -0.128315 8 H s
121 0.123815 5 O pz 129 0.121959 5 O pz
Vector 13 Occ=2.000000D+00 E=-5.601858D-01
MO Center= -1.6D-01, -2.9D-01, 6.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.171693 1 F pz 67 -0.149870 3 C pz
38 0.144319 2 C pz 13 0.141564 1 F pz
153 -0.139565 6 F py 37 -0.137670 2 C py
64 -0.128309 3 C s 5 0.119498 1 F pz
157 -0.109801 6 F py 124 0.107716 5 O py
Vector 14 Occ=2.000000D+00 E=-5.310543D-01
MO Center= -6.2D-01, -2.0D-01, 8.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.197241 6 F px 154 -0.180782 6 F pz
36 -0.170328 2 C px 7 -0.169321 1 F px
37 0.167917 2 C py 155 -0.151762 6 F s
156 0.144314 6 F px 153 -0.138977 6 F py
148 0.136267 6 F px 158 -0.135753 6 F pz
Vector 15 Occ=2.000000D+00 E=-5.289436D-01
MO Center= -3.5D-01, -7.8D-01, 5.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.276564 1 F py 12 0.214899 1 F py
4 0.191820 1 F py 38 -0.178013 2 C pz
36 -0.145840 2 C px 152 -0.134209 6 F px
43 -0.123952 2 C s 34 -0.120441 2 C pz
176 -0.120217 7 H s 10 -0.115399 1 F s
Vector 16 Occ=2.000000D+00 E=-4.327462D-01
MO Center= 6.0D-01, 5.3D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.224485 4 O px 97 0.187123 4 O s
93 0.182230 4 O s 66 -0.178929 3 C py
98 0.162844 4 O px 9 -0.157470 1 F pz
90 0.157467 4 O px 13 -0.132341 1 F pz
125 0.129378 5 O pz 62 -0.121524 3 C py
Vector 17 Occ=2.000000D+00 E=-4.297137D-01
MO Center= 4.5D-01, 5.6D-01, -1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.231468 4 O py 97 0.188445 4 O s
65 -0.187242 3 C px 91 0.162390 4 O py
99 0.161021 4 O py 93 0.159811 4 O s
153 0.159471 6 F py 7 0.146768 1 F px
64 -0.141740 3 C s 124 0.133092 5 O py
Vector 18 Occ=2.000000D+00 E=-4.115646D-01
MO Center= -2.4D-01, -1.9D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.202840 1 F px 125 -0.177670 5 O pz
11 0.175452 1 F px 123 0.150626 5 O px
152 0.144772 6 F px 3 0.141266 1 F px
129 -0.139589 5 O pz 65 0.131954 3 C px
9 -0.125459 1 F pz 154 -0.125866 6 F pz
Vector 19 Occ=2.000000D+00 E=-4.009674D-01
MO Center= -3.3D-01, -1.9D-01, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.243942 6 F pz 9 0.226236 1 F pz
158 -0.208572 6 F pz 13 0.198244 1 F pz
150 -0.170148 6 F pz 5 0.158495 1 F pz
94 0.144459 4 O px 8 -0.136755 1 F py
66 -0.125216 3 C py 12 -0.122738 1 F py
Vector 20 Occ=2.000000D+00 E=-3.875308D-01
MO Center= -3.0D-01, -7.0D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.276831 1 F px 11 0.245226 1 F px
3 0.193413 1 F px 8 -0.193213 1 F py
12 -0.166316 1 F py 126 -0.156065 5 O s
4 -0.135050 1 F py 125 0.129608 5 O pz
153 -0.121951 6 F py 124 -0.120251 5 O py
Vector 21 Occ=2.000000D+00 E=-3.768126D-01
MO Center= -6.5D-01, -1.5D-01, 5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.239707 6 F py 152 0.228285 6 F px
9 0.215263 1 F pz 157 0.208493 6 F py
156 0.202313 6 F px 13 0.186977 1 F pz
149 0.167077 6 F py 148 0.159398 6 F px
5 0.149770 1 F pz 124 -0.132068 5 O py
Vector 22 Occ=2.000000D+00 E=-3.454345D-01
MO Center= -5.1D-02, 6.6D-02, 4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.221409 6 F pz 158 0.196054 6 F pz
96 0.167688 4 O pz 176 -0.162722 7 H s
150 0.154981 6 F pz 153 -0.144947 6 F py
100 0.139616 4 O pz 38 -0.129460 2 C pz
157 -0.128269 6 F py 67 0.123334 3 C pz
Vector 23 Occ=2.000000D+00 E=-3.141519D-01
MO Center= 7.0D-01, 6.5D-01, -9.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.248432 5 O px 127 0.218921 5 O px
94 -0.213934 4 O px 124 -0.212109 5 O py
95 0.210067 4 O py 128 -0.184184 5 O py
98 -0.174613 4 O px 99 0.169525 4 O py
119 0.168491 5 O px 90 -0.144872 4 O px
Vector 24 Occ=2.000000D+00 E=-2.656865D-01
MO Center= 9.6D-01, 8.5D-01, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.361920 4 O pz 100 0.311699 4 O pz
92 0.249402 4 O pz 125 0.138388 5 O pz
35 -0.111021 2 C s 38 0.110779 2 C pz
95 -0.108994 4 O py 84 0.103439 3 C dxz
129 0.098403 5 O pz 99 -0.097538 4 O py
Vector 25 Occ=0.000000D+00 E=-8.740602D-02
MO Center= 5.6D-01, 4.6D-01, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.340121 3 C px 70 -0.277423 3 C py
65 0.256318 3 C px 66 -0.235973 3 C py
99 0.198272 4 O py 98 -0.197191 4 O px
94 -0.189785 4 O px 95 0.172519 4 O py
178 -0.172099 7 H s 177 -0.165872 7 H s
Vector 26 Occ=0.000000D+00 E=-3.485566D-02
MO Center= -4.3D-01, -9.7D-01, -9.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.932957 2 C s 188 -0.883941 8 H s
178 -0.691724 7 H s 72 -0.586102 3 C s
187 -0.380900 8 H s 130 0.349621 5 O s
44 0.341459 2 C px 45 0.263647 2 C py
14 0.249470 1 F s 75 -0.235250 3 C pz
Vector 27 Occ=0.000000D+00 E=-4.130574D-03
MO Center= 8.4D-01, -1.1D+00, 1.2D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.922004 2 C s 178 -2.595233 7 H s
72 -1.400657 3 C s 188 0.977597 8 H s
44 0.575919 2 C px 177 -0.557451 7 H s
39 0.554434 2 C s 187 0.365767 8 H s
46 0.318330 2 C pz 74 0.281726 3 C py
Vector 28 Occ=0.000000D+00 E= 1.655585D-02
MO Center= 4.0D-01, 1.8D-02, 2.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.298227 2 C s 72 -1.253481 3 C s
45 1.203380 2 C py 101 -0.921154 4 O s
73 0.711412 3 C px 14 0.699321 1 F s
39 -0.672939 2 C s 74 0.597790 3 C py
68 0.549210 3 C s 75 -0.536966 3 C pz
Vector 29 Occ=0.000000D+00 E= 2.526753D-02
MO Center= -4.4D-01, -1.5D-01, 9.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.248068 3 C s 39 1.238485 2 C s
44 -1.227272 2 C px 159 -1.100553 6 F s
43 -0.922782 2 C s 46 0.694881 2 C pz
75 0.497186 3 C pz 178 0.341576 7 H s
73 -0.338618 3 C px 40 -0.311186 2 C px
Vector 30 Occ=0.000000D+00 E= 4.757549D-02
MO Center= 6.9D-02, 4.2D-01, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.821350 2 C s 72 2.648388 3 C s
188 -1.763183 8 H s 101 -1.621751 4 O s
68 1.597826 3 C s 178 -1.365116 7 H s
75 -1.054274 3 C pz 130 -0.886539 5 O s
74 0.617866 3 C py 187 -0.563627 8 H s
Vector 31 Occ=0.000000D+00 E= 6.426066D-02
MO Center= -5.4D-02, -4.0D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.173573 2 C pz 73 -2.023275 3 C px
44 1.972310 2 C px 178 -1.430148 7 H s
75 -1.394696 3 C pz 39 -1.202982 2 C s
68 1.082292 3 C s 130 -1.006246 5 O s
101 0.934841 4 O s 72 0.882887 3 C s
Vector 32 Occ=0.000000D+00 E= 7.031687D-02
MO Center= 4.3D-01, 1.3D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.079232 2 C pz 75 -1.693579 3 C pz
178 -1.445098 7 H s 73 1.184081 3 C px
43 0.741718 2 C s 187 -0.684759 8 H s
72 0.624219 3 C s 45 -0.465770 2 C py
188 0.428033 8 H s 101 0.393606 4 O s
Vector 33 Occ=0.000000D+00 E= 7.876640D-02
MO Center= 3.2D-01, 3.2D-02, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.594819 3 C s 74 -3.659552 3 C py
43 -3.633392 2 C s 130 -1.761159 5 O s
46 1.504214 2 C pz 188 -1.412805 8 H s
45 1.127310 2 C py 73 -1.112534 3 C px
178 -0.993933 7 H s 187 0.978702 8 H s
Vector 34 Occ=0.000000D+00 E= 8.550794D-02
MO Center= 4.3D-01, 4.0D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.724360 3 C s 43 -5.664515 2 C s
73 -2.797437 3 C px 130 -2.344356 5 O s
74 -2.202483 3 C py 188 -1.920193 8 H s
101 1.437348 4 O s 45 -1.161038 2 C py
68 -0.772702 3 C s 178 0.765891 7 H s
Vector 35 Occ=0.000000D+00 E= 9.957235D-02
MO Center= -5.0D-01, -4.7D-01, -1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.667766 2 C s 178 -2.740394 7 H s
72 -2.310843 3 C s 187 2.187676 8 H s
188 -1.673616 8 H s 44 1.424438 2 C px
74 1.201174 3 C py 75 -1.180327 3 C pz
45 -0.699003 2 C py 126 -0.685841 5 O s
Vector 36 Occ=0.000000D+00 E= 1.002234D-01
MO Center= 6.5D-01, -3.5D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.669997 3 C s 178 -6.633411 7 H s
46 4.635067 2 C pz 75 4.522867 3 C pz
43 -4.242547 2 C s 45 -3.180867 2 C py
188 2.144258 8 H s 101 -1.585457 4 O s
73 -1.544630 3 C px 130 1.320076 5 O s
Vector 37 Occ=0.000000D+00 E= 1.109913D-01
MO Center= 3.0D-02, -5.9D-01, 5.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.150557 2 C s 72 -17.753405 3 C s
75 -4.272723 3 C pz 46 -4.085252 2 C pz
44 3.518135 2 C px 74 2.889293 3 C py
45 2.433394 2 C py 39 2.100379 2 C s
68 -1.658066 3 C s 73 1.397284 3 C px
Vector 38 Occ=0.000000D+00 E= 1.158754D-01
MO Center= 4.2D-01, -5.5D-01, 1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.891964 2 C s 72 -12.950682 3 C s
178 -3.292102 7 H s 75 -2.974857 3 C pz
73 2.392780 3 C px 45 2.232188 2 C py
46 -1.903184 2 C pz 74 1.853258 3 C py
44 1.239227 2 C px 159 -1.084011 6 F s
Vector 39 Occ=0.000000D+00 E= 1.345819D-01
MO Center= 2.1D-01, 3.0D-02, 5.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.638464 2 C s 39 4.953822 2 C s
177 -2.549840 7 H s 72 -2.441867 3 C s
44 1.998068 2 C px 75 -1.918367 3 C pz
159 -1.359703 6 F s 68 -1.312695 3 C s
178 -1.247869 7 H s 130 -1.104959 5 O s
Vector 40 Occ=0.000000D+00 E= 1.651322D-01
MO Center= 1.6D-01, 6.8D-02, -5.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.293977 3 C s 43 -22.857687 2 C s
46 5.732106 2 C pz 75 4.822408 3 C pz
45 -4.036200 2 C py 74 -3.629896 3 C py
73 -2.941359 3 C px 44 -2.320066 2 C px
130 -2.088376 5 O s 101 -1.888056 4 O s
Vector 41 Occ=0.000000D+00 E= 1.843009D-01
MO Center= -4.9D-02, -1.1D-01, -1.4D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.422755 2 C s 72 -6.182659 3 C s
68 3.295310 3 C s 133 -2.562948 5 O pz
46 -2.358323 2 C pz 39 2.217236 2 C s
188 -1.780890 8 H s 130 -1.504351 5 O s
71 -1.492419 3 C pz 159 -1.260625 6 F s
Vector 42 Occ=0.000000D+00 E= 1.960887D-01
MO Center= 1.7D-01, 3.8D-01, 9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.955879 3 C s 68 4.543452 3 C s
43 -4.242836 2 C s 101 -3.175710 4 O s
103 1.395109 4 O py 177 1.318893 7 H s
75 1.184430 3 C pz 159 -1.118329 6 F s
102 1.026610 4 O px 64 -0.906220 3 C s
Vector 43 Occ=0.000000D+00 E= 2.022992D-01
MO Center= 3.5D-01, 1.2D-01, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.124582 2 C s 72 -7.657560 3 C s
178 -3.269421 7 H s 44 2.985216 2 C px
177 -2.712625 7 H s 75 -1.842234 3 C pz
68 1.621855 3 C s 45 1.183438 2 C py
102 1.074067 4 O px 131 -0.946434 5 O px
Vector 44 Occ=0.000000D+00 E= 2.175144D-01
MO Center= 2.4D-01, 6.8D-01, 1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.801537 2 C s 72 -5.166657 3 C s
130 3.344618 5 O s 39 -3.000723 2 C s
75 -2.653409 3 C pz 187 -2.259710 8 H s
159 1.580008 6 F s 45 1.518737 2 C py
103 1.508206 4 O py 101 -1.454690 4 O s
Vector 45 Occ=0.000000D+00 E= 2.410564D-01
MO Center= -6.0D-03, -3.2D-01, 1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.042682 2 C s 14 -2.310560 1 F s
16 -1.941655 1 F py 159 -1.824196 6 F s
72 1.654640 3 C s 102 1.655875 4 O px
73 -1.624092 3 C px 35 -1.544148 2 C s
130 1.314133 5 O s 40 -1.060354 2 C px
Vector 46 Occ=0.000000D+00 E= 2.563522D-01
MO Center= 9.4D-01, 4.2D-01, -8.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.425427 2 C s 72 -4.868075 3 C s
39 4.169010 2 C s 73 3.093829 3 C px
75 -2.641841 3 C pz 131 -2.447666 5 O px
187 -2.107121 8 H s 14 -2.045173 1 F s
46 -1.623708 2 C pz 132 -1.495827 5 O py
Vector 47 Occ=0.000000D+00 E= 2.570571D-01
MO Center= 1.2D-01, 3.4D-01, -4.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.096713 3 C s 43 -4.882622 2 C s
101 -4.011707 4 O s 130 -3.563025 5 O s
68 3.349824 3 C s 188 -1.668314 8 H s
133 -1.574624 5 O pz 75 1.281912 3 C pz
97 1.109039 4 O s 187 1.044577 8 H s
Vector 48 Occ=0.000000D+00 E= 2.666930D-01
MO Center= 3.1D-01, 3.8D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -17.203044 3 C s 43 16.113840 2 C s
74 4.870903 3 C py 75 -4.202177 3 C pz
68 -2.956821 3 C s 130 2.785191 5 O s
39 -2.516070 2 C s 44 2.515124 2 C px
132 -2.418397 5 O py 46 -2.313648 2 C pz
Vector 49 Occ=0.000000D+00 E= 2.754445D-01
MO Center= 1.6D-01, 1.2D+00, -4.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.865764 4 O s 74 2.751832 3 C py
43 2.441791 2 C s 130 -1.126996 5 O s
44 1.117255 2 C px 104 1.120513 4 O pz
14 0.986858 1 F s 103 -0.969497 4 O py
188 0.912329 8 H s 160 -0.888426 6 F px
Vector 50 Occ=0.000000D+00 E= 2.845704D-01
MO Center= -6.9D-02, -1.3D-01, -5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.343976 2 C s 44 2.758957 2 C px
101 2.708772 4 O s 72 -2.304464 3 C s
132 -2.065776 5 O py 73 -2.043029 3 C px
75 -1.780937 3 C pz 187 -1.788512 8 H s
15 -1.306610 1 F px 188 -1.196760 8 H s
Vector 51 Occ=0.000000D+00 E= 2.958833D-01
MO Center= 7.6D-01, 5.2D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.581981 5 O s 72 -7.474431 3 C s
68 -4.503192 3 C s 187 -4.145285 8 H s
75 3.456242 3 C pz 74 2.869540 3 C py
43 2.830971 2 C s 73 2.258124 3 C px
104 -2.143212 4 O pz 46 -1.999324 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.135978D-01
MO Center= -5.5D-01, 7.6D-02, 8.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.476827 5 O s 72 -4.817061 3 C s
73 2.684528 3 C px 68 -2.151944 3 C s
187 -2.064615 8 H s 101 1.797902 4 O s
133 1.701981 5 O pz 131 -1.648806 5 O px
14 1.607883 1 F s 102 -1.553961 4 O px
Vector 53 Occ=0.000000D+00 E= 3.222687D-01
MO Center= -1.5D-01, -7.4D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.604681 3 C s 130 -4.098836 5 O s
43 -3.609998 2 C s 187 3.553186 8 H s
39 3.054656 2 C s 74 -3.055126 3 C py
101 -2.451818 4 O s 159 -2.401867 6 F s
45 2.095525 2 C py 73 -1.725394 3 C px
Vector 54 Occ=0.000000D+00 E= 3.264646D-01
MO Center= -7.0D-01, -9.1D-02, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.878532 5 O s 39 3.561479 2 C s
101 -3.458604 4 O s 45 -2.270311 2 C py
43 -2.237390 2 C s 72 2.219953 3 C s
44 2.198347 2 C px 178 -2.200306 7 H s
15 -1.784389 1 F px 133 1.784528 5 O pz
Vector 55 Occ=0.000000D+00 E= 3.404242D-01
MO Center= -4.1D-01, 5.4D-03, 2.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.456233 3 C s 43 -12.391301 2 C s
46 6.102045 2 C pz 130 -5.671146 5 O s
68 5.442230 3 C s 75 4.109960 3 C pz
178 -3.541168 7 H s 74 -3.345875 3 C py
39 -3.213138 2 C s 73 -2.430171 3 C px
Vector 56 Occ=0.000000D+00 E= 3.472799D-01
MO Center= -5.3D-02, -3.1D-01, 1.6D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.951537 2 C s 72 -9.695768 3 C s
39 7.143323 2 C s 178 -6.294303 7 H s
159 -5.731025 6 F s 130 4.675989 5 O s
14 -3.423665 1 F s 44 2.877658 2 C px
177 -2.848304 7 H s 68 -2.520100 3 C s
Vector 57 Occ=0.000000D+00 E= 3.721883D-01
MO Center= -4.3D-01, -7.3D-01, -4.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.884789 2 C s 14 -6.380390 1 F s
72 -4.827378 3 C s 68 -4.403444 3 C s
187 3.737553 8 H s 39 2.965923 2 C s
178 -2.418712 7 H s 16 -2.124570 1 F py
10 2.010385 1 F s 44 1.841067 2 C px
Vector 58 Occ=0.000000D+00 E= 3.839088D-01
MO Center= 5.8D-01, 4.5D-01, 8.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.964320 3 C s 39 8.664847 2 C s
101 6.613674 4 O s 43 3.941672 2 C s
159 -3.318253 6 F s 72 -2.699550 3 C s
177 -2.450504 7 H s 75 -2.141066 3 C pz
35 -2.129923 2 C s 41 2.052889 2 C py
Vector 59 Occ=0.000000D+00 E= 4.349993D-01
MO Center= 1.6D-01, -3.6D-01, 5.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.123466 2 C s 14 -3.626578 1 F s
177 -3.565652 7 H s 35 -3.265158 2 C s
101 -2.868331 4 O s 130 -2.695813 5 O s
43 2.396650 2 C s 42 -2.235247 2 C pz
72 1.859417 3 C s 56 -1.764655 2 C dyy
Vector 60 Occ=0.000000D+00 E= 4.460119D-01
MO Center= -3.2D-01, -5.6D-01, -8.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 6.413911 8 H s 130 -2.500065 5 O s
39 1.942384 2 C s 132 1.946985 5 O py
131 1.923047 5 O px 177 -1.692846 7 H s
41 -1.602148 2 C py 186 -1.564583 8 H s
71 1.183502 3 C pz 101 -1.162996 4 O s
Vector 61 Occ=0.000000D+00 E= 4.925698D-01
MO Center= 8.2D-02, -5.3D-02, 5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.879043 2 C s 68 15.056557 3 C s
72 -13.593719 3 C s 14 -4.987898 1 F s
41 -3.940276 2 C py 64 -3.951313 3 C s
75 -3.892946 3 C pz 130 -3.811651 5 O s
46 -3.420239 2 C pz 45 2.836690 2 C py
Vector 62 Occ=0.000000D+00 E= 5.061487D-01
MO Center= 5.3D-01, -2.1D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.961467 2 C s 72 -11.037595 3 C s
68 -8.576475 3 C s 130 6.714976 5 O s
187 -5.651934 8 H s 101 4.058573 4 O s
64 3.238906 3 C s 74 2.833933 3 C py
132 -2.242770 5 O py 159 -2.237947 6 F s
Vector 63 Occ=0.000000D+00 E= 5.299615D-01
MO Center= 2.1D-01, -4.2D-01, 5.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.064979 2 C s 68 7.764052 3 C s
72 -7.144089 3 C s 42 5.618135 2 C pz
177 -4.625405 7 H s 159 -2.664374 6 F s
70 -2.456001 3 C py 44 2.196221 2 C px
126 -2.015195 5 O s 14 1.626095 1 F s
Vector 64 Occ=0.000000D+00 E= 5.411696D-01
MO Center= 4.3D-01, 1.6D-01, -3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.688269 2 C s 72 -8.637411 3 C s
39 -5.471794 2 C s 68 -5.048879 3 C s
130 3.169008 5 O s 40 2.898115 2 C px
177 -2.466045 7 H s 41 -2.111821 2 C py
101 2.104071 4 O s 159 2.006380 6 F s
Vector 65 Occ=0.000000D+00 E= 5.815772D-01
MO Center= -1.7D-01, -5.1D-02, -7.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.883364 3 C s 130 -7.261279 5 O s
39 -5.867015 2 C s 72 5.413394 3 C s
14 3.897113 1 F s 41 3.567948 2 C py
64 -3.513842 3 C s 159 -3.480328 6 F s
101 -3.222056 4 O s 187 2.939357 8 H s
Vector 66 Occ=0.000000D+00 E= 5.870583D-01
MO Center= -4.5D-02, -2.5D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.503760 2 C s 159 -5.569725 6 F s
35 -5.074009 2 C s 68 -4.953864 3 C s
130 3.989423 5 O s 14 -3.476222 1 F s
40 -3.390587 2 C px 71 3.119757 3 C pz
56 -2.803475 2 C dyy 58 -2.784173 2 C dzz
Vector 67 Occ=0.000000D+00 E= 6.238248D-01
MO Center= 6.8D-01, 6.3D-01, -2.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.643814 3 C s 101 -6.414957 4 O s
130 3.807988 5 O s 70 3.384588 3 C py
71 3.299754 3 C pz 97 -3.296360 4 O s
69 3.206402 3 C px 43 2.930243 2 C s
64 -2.485938 3 C s 187 -2.389106 8 H s
Vector 68 Occ=0.000000D+00 E= 6.345533D-01
MO Center= 2.3D-01, -3.0D-01, 5.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.518470 2 C s 35 -4.926133 2 C s
68 -4.948661 3 C s 71 -4.516303 3 C pz
72 3.846189 3 C s 40 3.032232 2 C px
177 -2.924966 7 H s 159 -2.809198 6 F s
53 -2.719285 2 C dxx 58 -2.511676 2 C dzz
Vector 69 Occ=0.000000D+00 E= 6.499794D-01
MO Center= 4.1D-01, 6.1D-01, -5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.997255 2 C s 71 -4.963616 3 C pz
68 3.264243 3 C s 70 2.939531 3 C py
130 -2.526178 5 O s 69 2.287979 3 C px
126 -2.215015 5 O s 42 -2.128205 2 C pz
43 1.930527 2 C s 75 -1.866651 3 C pz
Vector 70 Occ=0.000000D+00 E= 7.288231D-01
MO Center= -3.4D-01, -3.3D-01, -8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.075876 2 C s 14 -4.702980 1 F s
35 -3.832900 2 C s 42 -3.123298 2 C pz
69 2.939184 3 C px 43 2.814054 2 C s
159 -2.734391 6 F s 40 -2.397463 2 C px
101 -2.237965 4 O s 53 -2.158524 2 C dxx
Vector 71 Occ=0.000000D+00 E= 7.578813D-01
MO Center= -8.1D-02, 3.9D-02, -7.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.585199 2 C s 72 -5.363959 3 C s
14 -3.682182 1 F s 70 3.055768 3 C py
101 -3.006084 4 O s 130 2.997862 5 O s
97 -2.728237 4 O s 69 2.687704 3 C px
41 -2.457937 2 C py 71 2.444219 3 C pz
Vector 72 Occ=0.000000D+00 E= 7.891176D-01
MO Center= -1.4D-01, -1.1D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.108459 2 C s 159 -4.018207 6 F s
35 -3.960053 2 C s 40 -3.617549 2 C px
14 -3.114187 1 F s 42 -2.662638 2 C pz
68 -2.557862 3 C s 58 -2.291944 2 C dzz
53 -2.026245 2 C dxx 56 -1.962345 2 C dyy
Vector 73 Occ=0.000000D+00 E= 8.509847D-01
MO Center= 4.1D-01, -2.0D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -6.272894 5 O s 68 5.770050 3 C s
69 -3.925991 3 C px 71 -3.741940 3 C pz
101 3.494146 4 O s 70 -3.267138 3 C py
97 2.727228 4 O s 42 2.269691 2 C pz
133 -2.212727 5 O pz 64 -2.142114 3 C s
Vector 74 Occ=0.000000D+00 E= 9.186035D-01
MO Center= 2.7D-01, 1.8D-01, -1.2D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.824514 5 O s 97 3.412219 4 O s
68 -3.156969 3 C s 101 3.066906 4 O s
126 -2.919015 5 O s 70 -2.830449 3 C py
71 2.662652 3 C pz 69 -2.347791 3 C px
186 1.978625 8 H s 128 1.962698 5 O py
Vector 75 Occ=0.000000D+00 E= 9.325627D-01
MO Center= 5.2D-01, 2.2D-01, -9.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.071460 3 C s 43 9.653963 2 C s
130 6.584565 5 O s 39 6.530211 2 C s
97 -6.317902 4 O s 68 -4.374703 3 C s
126 -3.715730 5 O s 70 3.619640 3 C py
64 3.336028 3 C s 69 2.831378 3 C px
Vector 76 Occ=0.000000D+00 E= 9.642127D-01
MO Center= 3.2D-01, 1.4D-01, -6.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.713059 3 C s 39 9.020288 2 C s
130 4.176813 5 O s 69 2.283794 3 C px
64 2.246388 3 C s 70 2.004564 3 C py
43 1.980324 2 C s 72 -1.982354 3 C s
41 1.862866 2 C py 97 -1.833403 4 O s
Vector 77 Occ=0.000000D+00 E= 9.761139D-01
MO Center= 5.9D-01, 6.1D-01, -1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.383535 5 O s 39 2.118959 2 C s
128 -1.897552 5 O py 72 1.653613 3 C s
98 -1.338917 4 O px 42 -1.315137 2 C pz
41 -1.293925 2 C py 132 1.258852 5 O py
186 -1.215815 8 H s 101 -1.175964 4 O s
Vector 78 Occ=0.000000D+00 E= 1.001073D+00
MO Center= 5.7D-01, 2.5D-01, -8.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.855384 5 O s 43 3.798802 2 C s
101 3.800002 4 O s 72 -3.486582 3 C s
42 2.316152 2 C pz 70 -2.230768 3 C py
129 -2.206338 5 O pz 71 -2.166886 3 C pz
41 2.087900 2 C py 186 1.853580 8 H s
Vector 79 Occ=0.000000D+00 E= 1.015245D+00
MO Center= 6.4D-01, 6.5D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.585813 5 O s 72 4.825283 3 C s
39 4.294906 2 C s 68 -4.312730 3 C s
43 -3.566713 2 C s 129 2.720443 5 O pz
71 2.647352 3 C pz 97 -2.448709 4 O s
69 2.202751 3 C px 70 2.005010 3 C py
Vector 80 Occ=0.000000D+00 E= 1.041042D+00
MO Center= 6.0D-01, 5.1D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.653109 4 O s 39 -3.305928 2 C s
97 -2.799598 4 O s 41 -2.459502 2 C py
55 2.203598 2 C dxz 176 -1.777808 7 H s
159 1.702642 6 F s 155 1.613706 6 F s
40 1.365444 2 C px 99 -1.272127 4 O py
Vector 81 Occ=0.000000D+00 E= 1.048646D+00
MO Center= 7.9D-01, 6.7D-01, -4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.544744 5 O s 68 5.326589 3 C s
126 -4.926620 5 O s 101 -3.632106 4 O s
72 -2.705855 3 C s 39 -2.666919 2 C s
73 2.097593 3 C px 98 2.091409 4 O px
187 -2.087886 8 H s 97 -1.812749 4 O s
Vector 82 Occ=0.000000D+00 E= 1.067335D+00
MO Center= 9.4D-01, 3.4D-01, -3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.356067 3 C s 126 5.692149 5 O s
43 -4.931633 2 C s 39 4.437120 2 C s
101 -2.415723 4 O s 68 -2.390193 3 C s
42 -1.874873 2 C pz 41 1.832750 2 C py
69 1.760477 3 C px 74 -1.716695 3 C py
Vector 83 Occ=0.000000D+00 E= 1.070196D+00
MO Center= 4.6D-01, 2.2D-01, 4.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.075105 4 O s 72 6.318734 3 C s
43 -5.265829 2 C s 68 -3.500613 3 C s
39 -2.876410 2 C s 126 1.977360 5 O s
42 1.936702 2 C pz 75 1.913870 3 C pz
54 -1.848021 2 C dxy 101 -1.787080 4 O s
Vector 84 Occ=0.000000D+00 E= 1.093705D+00
MO Center= 4.9D-01, 6.6D-01, -3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.138433 3 C s 126 -5.056018 5 O s
43 4.900790 2 C s 39 4.071734 2 C s
71 -2.975973 3 C pz 14 -2.794608 1 F s
97 -2.409405 4 O s 101 1.974817 4 O s
129 -1.608161 5 O pz 122 1.337654 5 O s
Vector 85 Occ=0.000000D+00 E= 1.120555D+00
MO Center= 5.0D-01, 2.8D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.677033 2 C s 72 4.386461 3 C s
43 -4.003246 2 C s 97 -3.203880 4 O s
69 2.826397 3 C px 42 -2.790590 2 C pz
101 -2.802660 4 O s 70 2.704536 3 C py
68 2.237549 3 C s 10 2.183468 1 F s
Vector 86 Occ=0.000000D+00 E= 1.151002D+00
MO Center= 9.4D-02, -3.9D-01, 8.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.013368 1 F s 41 4.874521 2 C py
159 -3.216894 6 F s 42 2.923424 2 C pz
43 -2.523984 2 C s 39 -2.178098 2 C s
72 2.115135 3 C s 68 1.818795 3 C s
126 -1.712720 5 O s 10 1.619378 1 F s
Vector 87 Occ=0.000000D+00 E= 1.186812D+00
MO Center= 1.7D-01, -2.5D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.683760 3 C s 42 4.442627 2 C pz
39 -4.356632 2 C s 40 -4.304645 2 C px
126 -3.804365 5 O s 159 -3.096662 6 F s
70 -2.302268 3 C py 155 -2.261967 6 F s
54 -2.174312 2 C dxy 86 -1.430817 3 C dyz
Vector 88 Occ=0.000000D+00 E= 1.215070D+00
MO Center= 2.5D-01, 4.9D-02, 3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.199341 4 O s 68 -8.676095 3 C s
39 4.152364 2 C s 69 -4.009345 3 C px
126 -4.007196 5 O s 71 -3.633708 3 C pz
70 -3.515583 3 C py 101 2.670650 4 O s
99 -2.206873 4 O py 83 -2.120989 3 C dxy
Vector 89 Occ=0.000000D+00 E= 1.249750D+00
MO Center= -5.0D-01, -6.3D-01, -6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.305019 3 C s 43 -6.444026 2 C s
14 4.424897 1 F s 71 -3.783013 3 C pz
126 -3.015825 5 O s 40 2.909209 2 C px
68 -2.582165 3 C s 41 2.456066 2 C py
10 -2.044162 1 F s 46 1.954486 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.271021D+00
MO Center= -3.4D-01, -1.2D+00, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.099802 2 C s 68 -6.034886 3 C s
14 -3.486289 1 F s 10 3.437769 1 F s
72 -2.799428 3 C s 178 -1.980380 7 H s
53 1.468956 2 C dxx 71 -1.301168 3 C pz
44 1.228700 2 C px 6 -1.175950 1 F s
Vector 91 Occ=0.000000D+00 E= 1.282909D+00
MO Center= -9.0D-01, 1.2D-01, 1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.942451 2 C s 155 5.830814 6 F s
72 -5.388345 3 C s 159 -4.661419 6 F s
10 -2.702030 1 F s 41 -2.116135 2 C py
151 -1.827477 6 F s 45 1.716013 2 C py
126 1.438641 5 O s 75 -1.420030 3 C pz
Vector 92 Occ=0.000000D+00 E= 1.294290D+00
MO Center= -1.6D-01, -6.0D-02, -3.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.557981 3 C s 39 -4.115781 2 C s
64 -3.238178 3 C s 41 2.264123 2 C py
10 2.244604 1 F s 82 -2.200311 3 C dxx
187 -2.189393 8 H s 87 -2.132393 3 C dzz
85 -2.024272 3 C dyy 43 1.632643 2 C s
Vector 93 Occ=0.000000D+00 E= 1.332933D+00
MO Center= -9.3D-01, -7.0D-02, 6.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.371227 3 C s 43 3.104215 2 C s
187 -1.999154 8 H s 46 -1.973069 2 C pz
68 1.848418 3 C s 42 1.604040 2 C pz
159 -1.543582 6 F s 158 -1.331583 6 F pz
69 -1.295145 3 C px 101 1.287084 4 O s
Vector 94 Occ=0.000000D+00 E= 1.336753D+00
MO Center= -7.5D-01, -1.0D+00, 3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.756725 3 C s 39 -2.475798 2 C s
40 2.432955 2 C px 155 2.130036 6 F s
130 -1.580156 5 O s 10 1.492909 1 F s
11 -1.422059 1 F px 35 1.378168 2 C s
187 1.384243 8 H s 43 1.348578 2 C s
Vector 95 Occ=0.000000D+00 E= 1.357990D+00
MO Center= -4.4D-01, -2.8D-01, 4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.255499 3 C s 64 -2.632240 3 C s
72 2.515297 3 C s 39 2.476292 2 C s
130 -2.393277 5 O s 176 2.239584 7 H s
82 -2.222923 3 C dxx 85 -2.197397 3 C dyy
40 -2.017916 2 C px 35 -1.857084 2 C s
Vector 96 Occ=0.000000D+00 E= 1.383833D+00
MO Center= -4.9D-01, -3.0D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.524049 3 C s 43 3.264475 2 C s
35 2.678617 2 C s 10 -2.385995 1 F s
176 -2.085577 7 H s 41 -1.913025 2 C py
56 1.902783 2 C dyy 159 1.851519 6 F s
58 1.795563 2 C dzz 53 1.748437 2 C dxx
Vector 97 Occ=0.000000D+00 E= 1.398312D+00
MO Center= 2.1D-01, -6.0D-02, -1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.638900 3 C s 39 9.291510 2 C s
64 -3.986716 3 C s 87 -3.829733 3 C dzz
101 -3.845865 4 O s 10 -3.667717 1 F s
130 -3.341622 5 O s 155 -3.186751 6 F s
82 -3.076501 3 C dxx 72 2.891679 3 C s
Vector 98 Occ=0.000000D+00 E= 1.405414D+00
MO Center= 2.4D-01, -7.0D-01, 1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.049658 2 C s 72 -5.586889 3 C s
68 5.105965 3 C s 177 -5.012789 7 H s
176 -4.141524 7 H s 42 3.860724 2 C pz
55 2.592972 2 C dxz 44 2.384250 2 C px
184 2.145520 7 H pz 40 2.098198 2 C px
Vector 99 Occ=0.000000D+00 E= 1.440402D+00
MO Center= 2.0D-01, 2.3D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.737457 2 C s 68 -7.502080 3 C s
97 -3.776288 4 O s 42 -3.284259 2 C pz
10 -3.153829 1 F s 69 3.043964 3 C px
70 2.889086 3 C py 87 2.800248 3 C dzz
64 2.547148 3 C s 40 -2.002849 2 C px
Vector 100 Occ=0.000000D+00 E= 1.459342D+00
MO Center= -1.3D-01, -7.2D-02, 3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.851606 2 C s 35 -5.416058 2 C s
68 -4.218120 3 C s 58 -4.119856 2 C dzz
53 -3.872419 2 C dxx 56 -3.534578 2 C dyy
14 -3.254872 1 F s 159 -2.218566 6 F s
10 1.772199 1 F s 97 1.474846 4 O s
Vector 101 Occ=0.000000D+00 E= 1.468288D+00
MO Center= 9.8D-02, -4.0D-02, -5.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.558283 2 C s 68 8.398258 3 C s
130 -5.061983 5 O s 187 3.079765 8 H s
85 -2.601885 3 C dyy 159 -2.581785 6 F s
35 -2.561790 2 C s 56 -2.498393 2 C dyy
10 2.439394 1 F s 64 -2.318662 3 C s
Vector 102 Occ=0.000000D+00 E= 1.532562D+00
MO Center= 8.9D-02, 8.2D-02, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.962024 2 C s 68 -9.099136 3 C s
35 -6.661292 2 C s 58 -4.972824 2 C dzz
53 -4.674380 2 C dxx 56 -4.338596 2 C dyy
14 -3.629826 1 F s 159 -3.559363 6 F s
64 2.966284 3 C s 40 -2.903670 2 C px
Vector 103 Occ=0.000000D+00 E= 1.593444D+00
MO Center= 1.1D-01, 3.5D-01, -8.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.959664 6 F s 10 2.642655 1 F s
42 2.131955 2 C pz 68 -1.980955 3 C s
72 -1.876003 3 C s 43 1.734557 2 C s
58 -1.618761 2 C dzz 130 1.534675 5 O s
126 -1.503616 5 O s 85 1.433759 3 C dyy
Vector 104 Occ=0.000000D+00 E= 1.664618D+00
MO Center= 2.9D-01, 3.2D-01, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.144385 3 C s 39 -1.403601 2 C s
87 -1.078812 3 C dzz 64 -1.045041 3 C s
97 1.018644 4 O s 69 -0.944825 3 C px
155 -0.889064 6 F s 142 0.738754 5 O dxz
53 0.673876 2 C dxx 143 0.673648 5 O dyy
Vector 105 Occ=0.000000D+00 E= 1.718929D+00
MO Center= 7.6D-01, 6.1D-01, -2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.204895 2 C s 68 -5.109694 3 C s
35 -4.123329 2 C s 97 -3.172696 4 O s
58 -2.997768 2 C dzz 87 3.006708 3 C dzz
56 -2.756404 2 C dyy 64 2.627185 3 C s
53 -2.491304 2 C dxx 159 -2.259295 6 F s
Vector 106 Occ=0.000000D+00 E= 1.857649D+00
MO Center= 3.9D-02, 1.4D-01, -2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.442373 2 C s 10 -1.269378 1 F s
70 1.211705 3 C py 126 1.074331 5 O s
40 -1.063942 2 C px 42 -0.925374 2 C pz
87 -0.899721 3 C dzz 142 0.865085 5 O dxz
159 -0.867770 6 F s 101 -0.813135 4 O s
Vector 107 Occ=0.000000D+00 E= 1.868871D+00
MO Center= -7.1D-02, -2.1D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.508845 2 C s 68 -1.616765 3 C s
40 1.416923 2 C px 176 -1.261158 7 H s
144 1.160316 5 O dyz 10 -1.055070 1 F s
70 1.003541 3 C py 71 -0.992338 3 C pz
72 0.929357 3 C s 84 -0.911747 3 C dxz
Vector 108 Occ=0.000000D+00 E= 1.933249D+00
MO Center= -6.5D-01, -4.9D-01, 5.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.373503 4 O s 72 1.069495 3 C s
71 -0.867341 3 C pz 26 0.860946 1 F dxz
43 -0.799873 2 C s 69 -0.750680 3 C px
41 0.675744 2 C py 70 -0.671288 3 C py
87 -0.669811 3 C dzz 28 -0.659410 1 F dyz
Vector 109 Occ=0.000000D+00 E= 1.976067D+00
MO Center= -2.8D-01, 1.8D-01, 1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.832881 2 C s 126 -2.393380 5 O s
68 -2.291050 3 C s 186 2.243451 8 H s
43 1.271534 2 C s 187 -1.257390 8 H s
71 -1.165203 3 C pz 128 1.051657 5 O py
130 0.921046 5 O s 70 0.780453 3 C py
Vector 110 Occ=0.000000D+00 E= 2.024319D+00
MO Center= -2.2D-02, 1.8D-01, 1.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.090524 3 C s 82 -0.978743 3 C dxx
142 -0.872123 5 O dxz 86 0.849476 3 C dyz
71 0.835170 3 C pz 84 -0.822539 3 C dxz
114 0.688741 4 O dyy 26 0.675702 1 F dxz
40 -0.640219 2 C px 159 -0.557234 6 F s
Vector 111 Occ=0.000000D+00 E= 2.049190D+00
MO Center= -1.3D-01, -3.1D-01, -7.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.868015 5 O s 186 -3.309888 8 H s
39 2.306960 2 C s 128 -1.555827 5 O py
127 -1.513462 5 O px 193 -1.250941 8 H py
141 1.140790 5 O dxy 84 -1.056297 3 C dxz
72 1.017934 3 C s 187 0.977892 8 H s
Vector 112 Occ=0.000000D+00 E= 2.079001D+00
MO Center= -2.9D-01, -4.5D-01, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.430898 8 H s 130 2.567319 5 O s
187 -2.085509 8 H s 39 -1.943303 2 C s
68 -1.622491 3 C s 128 1.622822 5 O py
127 1.557351 5 O px 72 -1.529198 3 C s
71 1.429054 3 C pz 193 1.186599 8 H py
Vector 113 Occ=0.000000D+00 E= 2.131818D+00
MO Center= -4.1D-01, -5.0D-02, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.764570 3 C s 57 -1.541520 2 C dyz
82 -1.303768 3 C dxx 58 1.216940 2 C dzz
83 -1.197191 3 C dxy 176 -1.112711 7 H s
126 -1.074612 5 O s 39 -1.048230 2 C s
54 -0.958117 2 C dxy 43 0.870508 2 C s
Vector 114 Occ=0.000000D+00 E= 2.203732D+00
MO Center= 1.0D-01, 1.0D-01, -9.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.103995 5 O s 39 -4.864632 2 C s
129 3.939116 5 O pz 43 -3.822242 2 C s
71 3.740597 3 C pz 72 3.748235 3 C s
64 -2.559750 3 C s 87 -2.359188 3 C dzz
101 -1.786353 4 O s 84 -1.658548 3 C dxz
Vector 115 Occ=0.000000D+00 E= 2.283615D+00
MO Center= -7.3D-02, -1.7D-01, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.121527 5 O s 186 -5.649531 8 H s
128 -3.367652 5 O py 72 3.293363 3 C s
43 -3.111296 2 C s 127 -2.649850 5 O px
39 1.899650 2 C s 141 1.787497 5 O dxy
70 1.744190 3 C py 42 -1.637598 2 C pz
Vector 116 Occ=0.000000D+00 E= 2.380739D+00
MO Center= -2.2D-01, -2.1D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.929764 4 O s 41 -2.518205 2 C py
55 2.280587 2 C dxz 39 -1.889162 2 C s
68 -1.835832 3 C s 101 1.809008 4 O s
10 -1.791601 1 F s 14 -1.766631 1 F s
70 -1.769939 3 C py 159 1.735979 6 F s
Vector 117 Occ=0.000000D+00 E= 2.392799D+00
MO Center= -3.7D-01, -1.5D-01, 5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.367580 2 C dxy 68 -1.750883 3 C s
155 1.281837 6 F s 72 -1.191736 3 C s
43 1.141235 2 C s 41 -1.026871 2 C py
10 -1.019360 1 F s 159 0.956944 6 F s
171 -0.953041 6 F dxz 176 0.919306 7 H s
Vector 118 Occ=0.000000D+00 E= 2.465445D+00
MO Center= 7.5D-01, 6.7D-01, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.513848 4 O s 39 -4.784051 2 C s
43 -3.763195 2 C s 72 3.536073 3 C s
69 -3.453293 3 C px 70 -3.437581 3 C py
98 -3.089306 4 O px 99 -2.911915 4 O py
64 -2.862706 3 C s 130 -2.468482 5 O s
Vector 119 Occ=0.000000D+00 E= 2.479795D+00
MO Center= 6.2D-01, 5.3D-01, -5.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.737969 4 O s 68 -2.574189 3 C s
86 2.309292 3 C dyz 186 -2.187739 8 H s
84 1.954491 3 C dxz 100 -1.662408 4 O pz
98 -1.527924 4 O px 69 -1.480410 3 C px
64 -1.446186 3 C s 130 -1.440691 5 O s
Vector 120 Occ=0.000000D+00 E= 2.504080D+00
MO Center= -2.8D-01, -3.8D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -2.363840 7 H s 97 2.193537 4 O s
83 -1.824715 3 C dxy 155 -1.655983 6 F s
58 1.640094 2 C dzz 42 1.468565 2 C pz
82 -1.394815 3 C dxx 84 -1.351900 3 C dxz
54 -1.283872 2 C dxy 64 -1.205676 3 C s
Vector 121 Occ=0.000000D+00 E= 2.548324D+00
MO Center= -3.5D-01, -3.4D-01, 1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.861746 5 O s 155 -2.086650 6 F s
10 -2.046504 1 F s 40 -2.011898 2 C px
43 1.876343 2 C s 129 1.664729 5 O pz
56 1.631873 2 C dyy 57 1.578033 2 C dyz
71 1.389396 3 C pz 35 1.312248 2 C s
Vector 122 Occ=0.000000D+00 E= 2.636587D+00
MO Center= -1.0D-01, -1.2D-01, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.022781 5 O s 86 1.833120 3 C dyz
10 -1.671991 1 F s 70 1.435205 3 C py
87 -1.430436 3 C dzz 43 1.401097 2 C s
35 1.393245 2 C s 42 -1.338183 2 C pz
53 1.233063 2 C dxx 130 -1.225829 5 O s
Vector 123 Occ=0.000000D+00 E= 2.678258D+00
MO Center= 3.3D-02, -4.5D-01, 5.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.098386 2 C s 176 -3.687639 7 H s
68 -2.885964 3 C s 43 -2.573583 2 C s
72 2.524363 3 C s 126 2.349332 5 O s
40 1.962690 2 C px 84 -1.690435 3 C dxz
186 -1.589762 8 H s 129 1.553488 5 O pz
Vector 124 Occ=0.000000D+00 E= 2.765195D+00
MO Center= 3.1D-01, -2.3D-01, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.178372 7 H s 35 -1.992351 2 C s
42 -1.635402 2 C pz 58 -1.642882 2 C dzz
84 -1.598954 3 C dxz 155 1.429031 6 F s
39 -1.343583 2 C s 182 -1.323875 7 H px
175 -1.217083 7 H s 86 -1.129041 3 C dyz
Vector 125 Occ=0.000000D+00 E= 2.809354D+00
MO Center= 3.1D-01, 1.7D-01, -8.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.350040 2 C s 68 -1.289604 3 C s
65 -1.250555 3 C px 66 1.164795 3 C py
126 0.958551 5 O s 69 0.844515 3 C px
61 0.800248 3 C px 71 -0.794818 3 C pz
53 0.775501 2 C dxx 97 0.773435 4 O s
Vector 126 Occ=0.000000D+00 E= 2.920658D+00
MO Center= 2.5D-01, -3.5D-03, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.293820 5 O s 97 3.299587 4 O s
72 2.027649 3 C s 68 -2.010989 3 C s
83 -1.836481 3 C dxy 130 -1.536286 5 O s
43 -1.452135 2 C s 10 1.319789 1 F s
64 -1.118395 3 C s 98 -1.109244 4 O px
Vector 127 Occ=0.000000D+00 E= 3.032304D+00
MO Center= 4.2D-01, 3.9D-01, -1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.263545 5 O s 97 -5.418479 4 O s
130 -3.955478 5 O s 143 -2.313128 5 O dyy
140 -2.279020 5 O dxx 145 -1.932041 5 O dzz
68 1.625849 3 C s 187 1.511317 8 H s
72 1.493905 3 C s 111 1.482441 4 O dxx
Vector 128 Occ=0.000000D+00 E= 3.076602D+00
MO Center= 1.1D+00, 1.0D+00, -3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.533299 4 O s 72 3.806403 3 C s
101 -2.847800 4 O s 43 -2.803960 2 C s
116 -2.448048 4 O dzz 111 -2.409383 4 O dxx
114 -2.415815 4 O dyy 39 -2.229721 2 C s
126 1.704621 5 O s 93 -1.493308 4 O s
Vector 129 Occ=0.000000D+00 E= 3.178914D+00
MO Center= 2.6D-01, -1.4D-02, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.511860 3 C s 155 -1.548066 6 F s
54 -1.328337 2 C dxy 41 1.298823 2 C py
72 1.175974 3 C s 14 1.169681 1 F s
39 -1.169210 2 C s 43 -1.155748 2 C s
80 1.119639 3 C dyz 86 -1.093643 3 C dyz
Vector 130 Occ=0.000000D+00 E= 3.206002D+00
MO Center= 2.1D-01, -6.8D-02, 3.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.705021 2 C s 176 2.495064 7 H s
35 -2.334757 2 C s 55 -1.690760 2 C dxz
10 1.592860 1 F s 126 1.437021 5 O s
58 -1.355319 2 C dzz 159 -1.343441 6 F s
56 -1.336408 2 C dyy 53 -1.072402 2 C dxx
Vector 131 Occ=0.000000D+00 E= 3.255623D+00
MO Center= 5.2D-01, 3.9D-01, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.116048 2 C s 126 -1.047257 5 O s
76 0.950942 3 C dxx 82 -0.908937 3 C dxx
79 -0.902867 3 C dyy 155 -0.604610 6 F s
83 -0.522733 3 C dxy 40 -0.512164 2 C px
177 0.511361 7 H s 42 -0.464826 2 C pz
Vector 132 Occ=0.000000D+00 E= 3.286323D+00
MO Center= 1.5D-01, -1.4D-01, 3.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.614264 2 C s 68 -2.729327 3 C s
42 -1.885137 2 C pz 176 1.795571 7 H s
54 1.785235 2 C dxy 55 -1.681679 2 C dxz
71 -1.482069 3 C pz 87 -1.250415 3 C dzz
35 -1.183551 2 C s 38 -1.122255 2 C pz
Vector 133 Occ=0.000000D+00 E= 3.340962D+00
MO Center= 2.3D-01, 3.0D-02, 1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.749848 3 C s 86 -2.019216 3 C dyz
126 2.003776 5 O s 72 1.585861 3 C s
58 -1.459492 2 C dzz 35 -1.385791 2 C s
130 -1.277888 5 O s 57 -1.266151 2 C dyz
84 -1.205427 3 C dxz 43 -1.192677 2 C s
Vector 134 Occ=0.000000D+00 E= 3.359725D+00
MO Center= 1.7D-01, -7.5D-02, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.396067 2 C px 126 -2.368492 5 O s
64 -1.684805 3 C s 176 -1.585397 7 H s
57 -1.380160 2 C dyz 85 -1.351296 3 C dyy
159 1.334894 6 F s 68 1.321974 3 C s
71 -1.280817 3 C pz 155 1.261385 6 F s
Vector 135 Occ=0.000000D+00 E= 3.418413D+00
MO Center= 1.8D-01, -5.2D-02, 2.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.538149 5 O s 97 -2.428370 4 O s
43 1.961301 2 C s 67 1.950204 3 C pz
84 -1.897888 3 C dxz 57 1.869057 2 C dyz
71 1.876285 3 C pz 83 1.719488 3 C dxy
72 -1.637958 3 C s 58 -1.473359 2 C dzz
Vector 136 Occ=0.000000D+00 E= 3.458328D+00
MO Center= 2.9D-01, 1.4D-01, 5.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.026652 3 C s 126 -2.602835 5 O s
72 -2.194514 3 C s 57 2.093794 2 C dyz
41 -1.979976 2 C py 43 1.962990 2 C s
176 1.902360 7 H s 40 -1.824470 2 C px
53 -1.692012 2 C dxx 87 1.545557 3 C dzz
Vector 137 Occ=0.000000D+00 E= 3.485624D+00
MO Center= 6.2D-02, -1.9D-01, 2.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.445903 5 O s 97 -3.352966 4 O s
69 2.026223 3 C px 186 -1.953608 8 H s
70 1.934896 3 C py 71 1.827134 3 C pz
129 1.741298 5 O pz 43 -1.502058 2 C s
58 1.346830 2 C dzz 53 -1.328193 2 C dxx
Vector 138 Occ=0.000000D+00 E= 3.553628D+00
MO Center= 8.9D-02, -1.5D-01, 3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.237688 7 H s 55 -2.964935 2 C dxz
155 -2.866226 6 F s 97 -2.834862 4 O s
68 2.816362 3 C s 40 -2.202252 2 C px
36 -2.167929 2 C px 39 2.155334 2 C s
42 -2.076902 2 C pz 41 1.680781 2 C py
Vector 139 Occ=0.000000D+00 E= 3.597936D+00
MO Center= 2.6D-01, 5.4D-02, -4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.295764 2 C s 72 -3.074795 3 C s
68 2.979777 3 C s 97 -2.255618 4 O s
10 1.882956 1 F s 54 -1.805211 2 C dxy
176 -1.743076 7 H s 39 -1.712192 2 C s
42 1.642773 2 C pz 84 1.303294 3 C dxz
Vector 140 Occ=0.000000D+00 E= 3.676541D+00
MO Center= -3.7D-01, -4.6D-01, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.752311 2 C s 43 1.181044 2 C s
189 -0.902851 8 H px 72 -0.845278 3 C s
42 -0.776977 2 C pz 190 0.741122 8 H py
155 0.731130 6 F s 10 -0.611006 1 F s
159 -0.592102 6 F s 193 -0.522296 8 H py
Vector 141 Occ=0.000000D+00 E= 3.732271D+00
MO Center= 3.9D-01, 1.7D-01, -4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.275350 1 F s 68 2.482280 3 C s
83 1.704547 3 C dxy 39 -1.378496 2 C s
77 -1.286076 3 C dxy 42 1.275285 2 C pz
155 -1.277889 6 F s 38 1.133604 2 C pz
12 1.094044 1 F py 112 1.067210 4 O dxy
Vector 142 Occ=0.000000D+00 E= 3.873361D+00
MO Center= -2.0D-01, -3.8D-01, 6.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.173747 6 F s 10 -3.057365 1 F s
72 -1.869509 3 C s 39 -1.724959 2 C s
43 1.568663 2 C s 174 -1.235285 6 F dzz
172 -1.169868 6 F dyy 41 -1.106736 2 C py
156 1.099716 6 F px 37 -1.043789 2 C py
Vector 143 Occ=0.000000D+00 E= 3.897398D+00
MO Center= 2.5D-01, -7.5D-01, 8.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.603284 1 F s 14 -2.264810 1 F s
41 -1.343172 2 C py 43 1.204549 2 C s
24 -1.127478 1 F dxx 29 -1.075862 1 F dzz
126 1.050083 5 O s 159 1.021166 6 F s
27 -0.994068 1 F dyy 180 -0.988223 7 H py
Vector 144 Occ=0.000000D+00 E= 3.933547D+00
MO Center= 2.9D-01, -5.0D-01, 6.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.667648 1 F s 72 1.333785 3 C s
41 1.308281 2 C py 43 -1.166745 2 C s
155 -1.024586 6 F s 24 -0.898160 1 F dxx
12 0.831133 1 F py 29 -0.831753 1 F dzz
40 0.793468 2 C px 37 0.736926 2 C py
Vector 145 Occ=0.000000D+00 E= 3.968958D+00
MO Center= -3.4D-01, -3.4D-01, 5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.001644 6 F s 10 4.836412 1 F s
39 -3.483420 2 C s 43 3.361326 2 C s
68 3.227653 3 C s 159 -1.988650 6 F s
72 -1.935127 3 C s 126 -1.856599 5 O s
97 1.717459 4 O s 42 1.658464 2 C pz
Vector 146 Occ=0.000000D+00 E= 4.057705D+00
MO Center= -4.2D-01, -3.1D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.932067 6 F s 187 2.123529 8 H s
10 1.847245 1 F s 130 -1.644695 5 O s
126 -1.037567 5 O s 43 0.961723 2 C s
71 -0.931341 3 C pz 40 0.913875 2 C px
68 0.907799 3 C s 141 0.908642 5 O dxy
Vector 147 Occ=0.000000D+00 E= 4.072330D+00
MO Center= -1.3D-01, -4.7D-01, -7.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.418358 2 C s 42 -2.017798 2 C pz
68 -1.992349 3 C s 97 -1.916005 4 O s
14 -1.632606 1 F s 70 1.442705 3 C py
87 1.166608 3 C dzz 69 1.139166 3 C px
126 1.131115 5 O s 191 -0.988810 8 H pz
Vector 148 Occ=0.000000D+00 E= 4.182241D+00
MO Center= -5.5D-01, -7.6D-01, 5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.492274 1 F s 68 -1.832985 3 C s
14 -1.687431 1 F s 37 -1.538700 2 C py
72 -1.421383 3 C s 43 1.390907 2 C s
27 -1.372485 1 F dyy 155 -1.340253 6 F s
24 -0.996491 1 F dxx 159 0.960896 6 F s
Vector 149 Occ=0.000000D+00 E= 4.205234D+00
MO Center= -2.0D-01, -3.1D-02, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.197151 2 C s 72 -2.075107 3 C s
68 -1.852562 3 C s 155 1.685671 6 F s
97 1.496450 4 O s 159 -1.448004 6 F s
38 1.350383 2 C pz 10 1.256734 1 F s
14 -1.222731 1 F s 36 -1.174719 2 C px
Vector 150 Occ=0.000000D+00 E= 4.748923D+00
MO Center= 3.3D-01, -5.1D-01, 1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.516337 2 C s 72 -2.428183 3 C s
177 -1.262801 7 H s 49 -1.080753 2 C dxz
39 -1.019121 2 C s 38 -0.923460 2 C pz
36 -0.899928 2 C px 68 0.897076 3 C s
181 -0.874150 7 H pz 58 0.832977 2 C dzz
Vector 151 Occ=0.000000D+00 E= 4.841552D+00
MO Center= 2.9D-01, 2.9D-01, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.100440 5 O px 124 -0.941799 5 O py
119 -0.891544 5 O px 127 -0.780662 5 O px
120 0.762073 5 O py 128 0.599866 5 O py
43 -0.576332 2 C s 176 0.432529 7 H s
42 -0.425474 2 C pz 177 0.412329 7 H s
Vector 152 Occ=0.000000D+00 E= 4.906271D+00
MO Center= 1.2D+00, 1.1D+00, -3.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.081896 4 O px 95 -1.014755 4 O py
90 -0.866014 4 O px 91 0.814712 4 O py
98 -0.767732 4 O px 99 0.663413 4 O py
123 0.417856 5 O px 102 0.408063 4 O px
73 -0.397523 3 C px 74 0.378102 3 C py
Vector 153 Occ=0.000000D+00 E= 5.043479D+00
MO Center= 1.3D+00, 1.2D+00, -2.1D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.828763 3 C pz 96 1.604443 4 O pz
126 1.518006 5 O s 39 -1.233887 2 C s
92 -1.217664 4 O pz 130 1.017428 5 O s
100 -0.960369 4 O pz 72 -0.831610 3 C s
84 -0.798463 3 C dxz 86 -0.650265 3 C dyz
Vector 154 Occ=0.000000D+00 E= 5.438985D+00
MO Center= 1.7D-01, 1.3D-01, -1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.610320 5 O pz 68 1.550834 3 C s
64 -1.209104 3 C s 121 -1.075536 5 O pz
186 -0.977507 8 H s 72 -0.972575 3 C s
84 -0.972164 3 C dxz 87 -0.908380 3 C dzz
97 0.864169 4 O s 67 0.841420 3 C pz
Vector 155 Occ=0.000000D+00 E= 5.794375D+00
MO Center= 3.7D-01, 3.1D-01, -1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.801044 3 C s 64 -1.386002 3 C s
124 1.154200 5 O py 123 1.060329 5 O px
186 1.060694 8 H s 141 -0.947512 5 O dxy
84 -0.847002 3 C dxz 86 -0.818466 3 C dyz
95 -0.808677 4 O py 94 -0.760536 4 O px
Vector 156 Occ=0.000000D+00 E= 6.155183D+00
MO Center= -6.9D-02, -1.8D-01, 9.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.337632 2 C s 43 1.213682 2 C s
65 1.157386 3 C px 66 1.104475 3 C py
83 1.038035 3 C dxy 94 0.940353 4 O px
95 0.928707 4 O py 64 0.916218 3 C s
7 -0.891633 1 F px 159 -0.894269 6 F s
Vector 157 Occ=0.000000D+00 E= 6.170930D+00
MO Center= -1.7D-01, -1.4D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.299316 2 C s 39 1.156321 2 C s
65 -1.151788 3 C px 66 -1.096492 3 C py
83 -1.020528 3 C dxy 95 -0.885889 4 O py
94 -0.858339 4 O px 67 -0.823944 3 C pz
112 0.816542 4 O dxy 14 -0.715611 1 F s
Vector 158 Occ=0.000000D+00 E= 6.202024D+00
MO Center= -9.7D-01, 3.6D-01, 1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.134495 2 C s 154 -1.271581 6 F pz
43 1.013777 2 C s 150 1.010825 6 F pz
158 0.955619 6 F pz 152 -0.838628 6 F px
178 -0.809833 7 H s 14 -0.774493 1 F s
46 0.676007 2 C pz 148 0.679080 6 F px
Vector 159 Occ=0.000000D+00 E= 6.208884D+00
MO Center= -8.3D-01, -4.5D-01, 7.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.975559 6 F py 7 0.922270 1 F px
149 0.777613 6 F py 3 -0.734776 1 F px
68 -0.669631 3 C s 157 0.661753 6 F py
11 -0.647230 1 F px 39 -0.616579 2 C s
152 -0.573775 6 F px 72 -0.555065 3 C s
Vector 160 Occ=0.000000D+00 E= 6.252525D+00
MO Center= -5.5D-01, -1.2D+00, 8.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.429809 1 F pz 72 -1.228678 3 C s
5 -1.127120 1 F pz 13 -0.986643 1 F pz
97 0.745541 4 O s 43 0.706612 2 C s
83 -0.645838 3 C dxy 187 0.641341 8 H s
46 -0.636375 2 C pz 17 0.543551 1 F pz
Vector 161 Occ=0.000000D+00 E= 6.369398D+00
MO Center= -7.2D-01, -4.8D-01, 6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.784898 2 C s 43 1.439970 2 C s
97 -1.033983 4 O s 68 -0.991407 3 C s
8 0.966830 1 F py 159 -0.900726 6 F s
14 -0.894388 1 F s 35 -0.892380 2 C s
70 0.856223 3 C py 69 0.844653 3 C px
Vector 162 Occ=0.000000D+00 E= 6.536695D+00
MO Center= -5.0D-01, -3.5D-01, 4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.005630 3 C s 8 0.976253 1 F py
43 0.875032 2 C s 83 0.801450 3 C dxy
4 -0.733616 1 F py 97 -0.703073 4 O s
152 -0.692980 6 F px 64 0.666609 3 C s
153 0.604387 6 F py 37 0.566456 2 C py
Vector 163 Occ=0.000000D+00 E= 6.626504D+00
MO Center= 9.2D-01, 9.1D-01, -4.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.127429 4 O dyz 107 1.115229 4 O dxz
39 -0.688062 2 C s 115 0.572579 4 O dyz
113 -0.563429 4 O dxz 134 0.469062 5 O dxx
155 0.454786 6 F s 137 -0.378528 5 O dyy
138 -0.364817 5 O dyz 136 0.338871 5 O dxz
Vector 164 Occ=0.000000D+00 E= 6.694402D+00
MO Center= 4.4D-01, 4.5D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.846624 5 O dxz 137 0.694376 5 O dyy
138 -0.628295 5 O dyz 134 -0.582147 5 O dxx
39 -0.546575 2 C s 105 -0.545513 4 O dxx
142 -0.540256 5 O dxz 143 -0.424319 5 O dyy
126 -0.400924 5 O s 70 -0.394904 3 C py
Vector 165 Occ=0.000000D+00 E= 6.710168D+00
MO Center= 1.2D+00, 1.1D+00, -3.2D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.338966 2 C s 110 0.935726 4 O dzz
106 0.723138 4 O dxy 69 -0.558022 3 C px
130 -0.547505 5 O s 108 -0.541084 4 O dyy
97 0.533664 4 O s 136 -0.527323 5 O dxz
35 -0.507179 2 C s 126 -0.490962 5 O s
Vector 166 Occ=0.000000D+00 E= 6.817749D+00
MO Center= 4.5D-01, 4.4D-01, -1.3D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.985097 5 O dyz 136 -0.885570 5 O dxz
39 0.725009 2 C s 107 0.721154 4 O dxz
144 -0.688385 5 O dyz 84 0.625454 3 C dxz
109 -0.626177 4 O dyz 134 -0.623886 5 O dxx
142 0.618281 5 O dxz 137 0.475576 5 O dyy
Vector 167 Occ=0.000000D+00 E= 6.934318D+00
MO Center= 1.1D+00, 1.1D+00, -4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -0.887250 4 O dyy 105 0.880854 4 O dxx
114 0.713733 4 O dyy 136 0.671277 5 O dxz
82 -0.653223 3 C dxx 111 -0.650591 4 O dxx
176 -0.598494 7 H s 142 -0.537013 5 O dxz
39 0.468093 2 C s 57 -0.418392 2 C dyz
Vector 168 Occ=0.000000D+00 E= 6.996675D+00
MO Center= 8.5D-01, 7.6D-01, -7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.174540 3 C dxy 97 -1.054518 4 O s
107 1.059543 4 O dxz 109 1.056745 4 O dyz
85 0.994289 3 C dyy 138 -0.939565 5 O dyz
113 -0.880545 4 O dxz 115 -0.882801 4 O dyz
144 0.827659 5 O dyz 39 0.738749 2 C s
Vector 169 Occ=0.000000D+00 E= 7.041484D+00
MO Center= 5.4D-01, 5.1D-01, -1.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.069551 5 O s 97 -2.381453 4 O s
129 1.479664 5 O pz 69 1.431892 3 C px
70 1.351944 3 C py 71 1.266386 3 C pz
186 -1.130094 8 H s 135 -1.108665 5 O dxy
101 -1.083739 4 O s 106 1.015682 4 O dxy
Vector 170 Occ=0.000000D+00 E= 7.135277D+00
MO Center= 9.0D-01, 8.4D-01, -7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.666480 4 O s 126 3.570432 5 O s
72 2.499203 3 C s 43 -2.393168 2 C s
87 -1.641012 3 C dzz 130 -1.636953 5 O s
186 -1.609682 8 H s 82 -1.597312 3 C dxx
68 1.574782 3 C s 85 -1.564329 3 C dyy
Vector 171 Occ=0.000000D+00 E= 7.217575D+00
MO Center= 4.9D-01, 4.7D-01, -1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.499439 2 C s 97 -2.432089 4 O s
87 1.701704 3 C dzz 126 -1.374443 5 O s
142 -1.229111 5 O dxz 35 -1.210102 2 C s
68 -1.204212 3 C s 127 -1.187718 5 O px
128 -1.183396 5 O py 64 1.152418 3 C s
Vector 172 Occ=0.000000D+00 E= 7.303014D+00
MO Center= 4.1D-01, 4.0D-01, -1.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.544748 3 C dyz 186 -1.495104 8 H s
84 1.439835 3 C dxz 135 -1.334074 5 O dxy
141 1.328585 5 O dxy 126 1.164933 5 O s
145 -0.937789 5 O dzz 113 0.750165 4 O dxz
139 0.706078 5 O dzz 128 -0.701159 5 O py
Vector 173 Occ=0.000000D+00 E= 8.572747D+00
MO Center= -1.0D-01, -4.0D-01, 7.1D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.390711 2 C s 35 5.483770 2 C s
47 -3.118093 2 C dxx 52 -3.125195 2 C dzz
50 -3.099979 2 C dyy 58 -3.049092 2 C dzz
53 -3.029450 2 C dxx 56 -2.952513 2 C dyy
31 -1.763491 2 C s 68 -1.656377 3 C s
Vector 174 Occ=0.000000D+00 E= 8.680214D+00
MO Center= 5.5D-01, 4.2D-01, -3.7D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.716566 3 C s 64 5.686260 3 C s
76 -3.069847 3 C dxx 79 -3.076189 3 C dyy
81 -3.050899 3 C dzz 82 -2.872416 3 C dxx
85 -2.837224 3 C dyy 87 -2.760419 3 C dzz
60 -1.727693 3 C s 130 -1.441239 5 O s
Vector 175 Occ=0.000000D+00 E= 8.859415D+00
MO Center= -8.6D-01, -5.9D-01, 7.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.872718 1 F dxz 167 -0.710969 6 F dyz
97 -0.657944 4 O s 165 -0.560866 6 F dxz
126 0.548498 5 O s 166 0.549269 6 F dyy
19 -0.542903 1 F dxy 22 -0.495958 1 F dyz
168 -0.467926 6 F dzz 26 -0.418035 1 F dxz
Vector 176 Occ=0.000000D+00 E= 8.910946D+00
MO Center= -9.0D-01, -3.8D-01, 8.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.909212 6 F dyz 164 0.734670 6 F dxy
20 0.583368 1 F dxz 22 -0.523541 1 F dyz
18 -0.505158 1 F dxx 163 0.481612 6 F dxx
64 0.452721 3 C s 168 -0.453270 6 F dzz
173 -0.441154 6 F dyz 23 0.422403 1 F dzz
Vector 177 Occ=0.000000D+00 E= 8.965891D+00
MO Center= -8.6D-01, -5.3D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.089821 1 F dxz 176 -0.866696 7 H s
164 -0.835345 6 F dxy 55 0.621019 2 C dxz
68 0.620270 3 C s 165 0.569234 6 F dxz
26 -0.563498 1 F dxz 97 0.565715 4 O s
168 0.511590 6 F dzz 64 0.505961 3 C s
Vector 178 Occ=0.000000D+00 E= 8.978707D+00
MO Center= -7.8D-01, -8.6D-01, 5.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.996076 3 C s 167 0.887891 6 F dyz
18 0.778236 1 F dxx 165 0.697171 6 F dxz
23 -0.654570 1 F dzz 126 0.590155 5 O s
39 0.564051 2 C s 20 0.537234 1 F dxz
173 -0.465501 6 F dyz 24 -0.420759 1 F dxx
Vector 179 Occ=0.000000D+00 E= 8.993167D+00
MO Center= -8.5D-01, -6.0D-01, 7.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.900476 1 F dxy 22 -0.767208 1 F dyz
163 -0.706774 6 F dxx 126 -0.522586 5 O s
72 -0.514047 3 C s 68 -0.509522 3 C s
166 0.506142 6 F dyy 25 -0.488294 1 F dxy
167 0.483535 6 F dyz 20 0.423121 1 F dxz
Vector 180 Occ=0.000000D+00 E= 9.150164D+00
MO Center= -8.8D-01, -3.8D-01, 8.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.794588 2 C s 22 0.764136 1 F dyz
68 0.696400 3 C s 165 0.679149 6 F dxz
64 0.653287 3 C s 168 -0.653719 6 F dzz
164 -0.549964 6 F dxy 42 0.526242 2 C pz
21 -0.514542 1 F dyy 166 0.488601 6 F dyy
Vector 181 Occ=0.000000D+00 E= 9.205546D+00
MO Center= -8.2D-01, -7.0D-01, 6.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.049889 6 F dxz 20 -0.829520 1 F dxz
22 -0.751872 1 F dyz 171 -0.675620 6 F dxz
164 -0.665350 6 F dxy 21 0.573838 1 F dyy
26 0.533517 1 F dxz 58 0.529563 2 C dzz
56 -0.523103 2 C dyy 57 0.487633 2 C dyz
Vector 182 Occ=0.000000D+00 E= 9.355084D+00
MO Center= -8.3D-01, -5.8D-01, 7.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351125 2 C s 19 -1.106400 1 F dxy
58 -1.025886 2 C dzz 64 0.784859 3 C s
25 0.774192 1 F dxy 167 0.714129 6 F dyz
56 -0.689882 2 C dyy 163 -0.640244 6 F dxx
22 0.594715 1 F dyz 126 0.596308 5 O s
Vector 183 Occ=0.000000D+00 E= 9.589167D+00
MO Center= -8.9D-01, -4.7D-01, 8.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.706624 6 F s 10 -1.524281 1 F s
68 -1.151760 3 C s 164 1.059722 6 F dxy
41 -1.041029 2 C py 170 -0.926921 6 F dxy
37 -0.916302 2 C py 19 0.860567 1 F dxy
165 0.822933 6 F dxz 54 0.792643 2 C dxy
Vector 184 Occ=0.000000D+00 E= 9.597246D+00
MO Center= -8.0D-01, -6.8D-01, 6.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.873341 2 C s 10 1.834641 1 F s
155 1.577649 6 F s 53 -1.541799 2 C dxx
56 -1.511447 2 C dyy 58 -1.195312 2 C dzz
12 0.911838 1 F py 22 -0.901782 1 F dyz
43 -0.905060 2 C s 164 0.873178 6 F dxy
Vector 185 Occ=0.000000D+00 E= 1.742505D+01
MO Center= 4.8D-01, 4.7D-01, -1.3D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.755898 5 O s 126 4.682361 5 O s
93 3.996433 4 O s 97 3.084383 4 O s
134 -2.837506 5 O dxx 137 -2.836945 5 O dyy
139 -2.845667 5 O dzz 72 2.382776 3 C s
145 -2.270824 5 O dzz 140 -2.253782 5 O dxx
Vector 186 Occ=0.000000D+00 E= 1.760352D+01
MO Center= 1.1D+00, 1.0D+00, -5.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.556837 4 O s 97 5.969089 4 O s
122 -3.894633 5 O s 126 -3.574736 5 O s
105 -2.849499 4 O dxx 108 -2.848956 4 O dyy
110 -2.845855 4 O dzz 116 -2.386857 4 O dzz
111 -2.341211 4 O dxx 114 -2.340985 4 O dyy
Vector 187 Occ=0.000000D+00 E= 2.270389D+01
MO Center= -9.1D-01, -4.0D-01, 8.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 6.566566 6 F s 6 -5.352652 1 F s
155 4.159803 6 F s 10 -3.387859 1 F s
163 -2.599277 6 F dxx 166 -2.605790 6 F dyy
168 -2.601609 6 F dzz 18 2.118964 1 F dxx
21 2.122413 1 F dyy 23 2.122627 1 F dzz
Vector 188 Occ=0.000000D+00 E= 2.291463D+01
MO Center= -8.3D-01, -7.8D-01, 6.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.536944 1 F s 151 5.336406 6 F s
10 4.608617 1 F s 43 3.785532 2 C s
155 3.728081 6 F s 18 -2.616410 1 F dxx
21 -2.609913 1 F dyy 23 -2.615414 1 F dzz
72 -2.226478 3 C s 27 -2.179979 1 F dyy
Vector 189 Occ=0.000000D+00 E= 3.502256D+01
MO Center= 3.3D-01, 1.2D-01, 2.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.730654 3 C s 39 7.498563 2 C s
64 4.514835 3 C s 60 -3.552568 3 C s
35 3.235982 2 C s 31 -2.869209 2 C s
82 -2.298259 3 C dxx 85 -2.289429 3 C dyy
87 -2.272868 3 C dzz 58 -2.179361 2 C dzz
Vector 190 Occ=0.000000D+00 E= 3.542480D+01
MO Center= 1.9D-01, -6.0D-02, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.374640 2 C s 68 -8.195607 3 C s
31 -3.591418 2 C s 35 3.318598 2 C s
58 -2.996746 2 C dzz 53 -2.981738 2 C dxx
56 -2.951066 2 C dyy 60 2.880297 3 C s
64 -2.675097 3 C s 87 2.423788 3 C dzz
Vector 191 Occ=0.000000D+00 E= 6.635754D+01
MO Center= 6.2D-01, 5.9D-01, -1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.314954 5 O s 126 4.137962 5 O s
97 3.715923 4 O s 118 -3.423669 5 O s
93 3.249572 4 O s 72 2.686789 3 C s
89 -2.629606 4 O s 117 2.146465 5 O s
130 -2.017585 5 O s 145 -1.889647 5 O dzz
Vector 192 Occ=0.000000D+00 E= 6.676841D+01
MO Center= 9.4D-01, 8.8D-01, -7.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.593432 4 O s 93 4.132405 4 O s
126 -4.152345 5 O s 89 -3.448999 4 O s
122 -3.204352 5 O s 118 2.654530 5 O s
88 2.151557 4 O s 116 -2.013064 4 O dzz
111 -1.988590 4 O dxx 114 -1.987579 4 O dyy
Vector 193 Occ=0.000000D+00 E= 8.427075D+01
MO Center= -9.2D-01, -3.7D-01, 8.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.078170 6 F s 155 3.579405 6 F s
147 -3.281280 6 F s 6 -3.223481 1 F s
10 -2.813820 1 F s 2 2.593531 1 F s
146 2.159982 6 F s 1 -1.707224 1 F s
169 -1.645664 6 F dxx 172 -1.635775 6 F dyy
Vector 194 Occ=0.000000D+00 E= 8.495135D+01
MO Center= -8.2D-01, -8.1D-01, 6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.125925 1 F s 10 4.067369 1 F s
43 3.553339 2 C s 2 -3.320249 1 F s
151 3.269067 6 F s 155 3.198536 6 F s
147 -2.624411 6 F s 1 2.168261 1 F s
72 -2.101745 3 C s 24 -1.714442 1 F dxx
center of mass
--------------
x = -0.03784290 y = 0.00514066 z = 0.02552502
moments of inertia (a.u.)
------------------
602.638166027422 -158.805915921157 135.591838887514
-158.805915921157 559.112260788119 36.715414766321
135.591838887514 36.715414766321 519.043112627098
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 -0.326115 -0.153938 -0.153938 -0.018239
1 0 1 0 -0.929655 -0.558544 -0.558544 0.187433
1 0 0 1 0.065995 0.190207 0.190207 -0.314419
2 2 0 0 -26.433263 -71.871856 -71.871856 117.310449
2 1 1 0 -2.381819 -40.190248 -40.190248 77.998677
2 1 0 1 2.555692 32.326214 32.326214 -62.096735
2 0 2 0 -26.635908 -82.144446 -82.144446 137.652984
2 0 1 1 0.781137 9.768373 9.768373 -18.755609
2 0 0 2 -23.850079 -95.080762 -95.080762 166.311446
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
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: 194
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
F 0.50 49 12.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 384
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=pbe formula=C2F2H2O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000035 0.000027 0.000019
2 C -0.144984 -0.728760 1.325483 0.000018 -0.000119 -0.000068
3 C 1.089841 0.837419 -0.804104 -0.000054 0.000067 0.000022
4 O 2.650557 2.426301 -0.329501 0.000082 -0.000071 0.000012
5 O 0.279420 0.316154 -3.165796 -0.000037 0.000015 -0.000031
6 F -2.023965 0.670422 2.416426 -0.000020 -0.000025 -0.000023
7 H 1.231385 -1.278809 2.776859 -0.000015 0.000092 0.000051
8 H -0.913705 -1.094464 -3.086399 -0.000010 0.000015 0.000018
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.19 |
----------------------------------------
| WALL | 0.01 | 0.20 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -427.27532804 -8.5D-07 0.00005 0.00002 0.00048 0.00118 35.1
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38799 -0.00004
2 Stretch 2 3 1.54397 -0.00001
3 Stretch 2 6 1.36754 -0.00001
4 Stretch 2 7 1.09776 0.00000
5 Stretch 3 4 1.20504 0.00001
6 Stretch 3 5 1.34977 0.00002
7 Stretch 5 8 0.97858 -0.00000
8 Bend 1 2 3 110.35904 0.00001
9 Bend 1 2 6 107.45341 -0.00001
10 Bend 1 2 7 108.78833 0.00002
11 Bend 2 3 4 120.82907 -0.00001
12 Bend 2 3 5 115.57157 -0.00001
13 Bend 3 2 6 108.97828 0.00000
14 Bend 3 2 7 111.85071 -0.00001
15 Bend 3 5 8 108.73127 -0.00002
16 Bend 4 3 5 123.59503 0.00002
17 Bend 6 2 7 109.30608 -0.00001
18 Torsion 1 2 3 4 -161.73538 0.00003
19 Torsion 1 2 3 5 18.99518 0.00002
20 Torsion 2 3 5 8 -3.71120 0.00001
21 Torsion 4 3 2 6 80.49476 0.00003
22 Torsion 4 3 2 7 -40.47502 0.00005
23 Torsion 4 3 5 8 177.04193 0.00000
24 Torsion 5 3 2 6 -98.77468 0.00002
25 Torsion 5 3 2 7 140.25553 0.00004
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -427.27532804 -8.5D-07 0.00005 0.00002 0.00048 0.00118 35.1
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38799 -0.00004
2 Stretch 2 3 1.54397 -0.00001
3 Stretch 2 6 1.36754 -0.00001
4 Stretch 2 7 1.09776 0.00000
5 Stretch 3 4 1.20504 0.00001
6 Stretch 3 5 1.34977 0.00002
7 Stretch 5 8 0.97858 -0.00000
8 Bend 1 2 3 110.35904 0.00001
9 Bend 1 2 6 107.45341 -0.00001
10 Bend 1 2 7 108.78833 0.00002
11 Bend 2 3 4 120.82907 -0.00001
12 Bend 2 3 5 115.57157 -0.00001
13 Bend 3 2 6 108.97828 0.00000
14 Bend 3 2 7 111.85071 -0.00001
15 Bend 3 5 8 108.73127 -0.00002
16 Bend 4 3 5 123.59503 0.00002
17 Bend 6 2 7 109.30608 -0.00001
18 Torsion 1 2 3 4 -161.73538 0.00003
19 Torsion 1 2 3 5 18.99518 0.00002
20 Torsion 2 3 5 8 -3.71120 0.00001
21 Torsion 4 3 2 6 80.49476 0.00003
22 Torsion 4 3 2 7 -40.47502 0.00005
23 Torsion 4 3 5 8 177.04193 0.00000
24 Torsion 5 3 2 6 -98.77468 0.00002
25 Torsion 5 3 2 7 140.25553 0.00004
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 -0.66024794 -1.53253754 0.18117782
2 C 6.0000 -0.07672234 -0.38564331 0.70141567
3 C 6.0000 0.57671886 0.44314291 -0.42551369
4 O 8.0000 1.40261438 1.28394323 -0.17436462
5 O 8.0000 0.14786278 0.16730161 -1.67526709
6 F 9.0000 -1.07103620 0.35477205 1.27871771
7 H 1.0000 0.65162108 -0.67671652 1.46945071
8 H 1.0000 -0.48351178 -0.57916526 -1.63325203
Atomic Mass
-----------
F 18.998400
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 247.3778095116
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0182389039 0.1874327414 -0.3144187213
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 1.38799 0.01312
2 Stretch 2 3 1.54397 0.00417
3 Stretch 2 6 1.36754 0.00974
4 Stretch 2 7 1.09776 0.01062
5 Stretch 3 4 1.20504 0.01102
6 Stretch 3 5 1.34977 0.01010
7 Stretch 5 8 0.97858 0.01080
8 Bend 1 2 3 110.35904 0.04736
9 Bend 1 2 6 107.45341 0.03882
10 Bend 1 2 7 108.78833 -0.16086
11 Bend 2 3 4 120.82907 0.21779
12 Bend 2 3 5 115.57157 -0.25955
13 Bend 3 2 6 108.97828 -0.03170
14 Bend 3 2 7 111.85071 0.22311
15 Bend 3 5 8 108.73127 -1.53114
16 Bend 4 3 5 123.59503 0.04048
17 Bend 6 2 7 109.30608 -0.12500
18 Torsion 1 2 3 4 -161.73538 -0.14763
19 Torsion 1 2 3 5 18.99518 -0.03043
20 Torsion 2 3 5 8 -3.71120 -0.02972
21 Torsion 4 3 2 6 80.49476 -0.20347
22 Torsion 4 3 2 7 -40.47502 -0.16857
23 Torsion 4 3 5 8 177.04193 0.08997
24 Torsion 5 3 2 6 -98.77468 -0.08627
25 Torsion 5 3 2 7 140.25553 -0.05137
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 F | 2.62292 | 1.38799
3 C | 2 C | 2.91768 | 1.54397
4 O | 3 C | 2.27720 | 1.20504
5 O | 3 C | 2.55070 | 1.34977
6 F | 2 C | 2.58427 | 1.36754
7 H | 2 C | 2.07447 | 1.09776
8 H | 5 O | 1.84924 | 0.97858
------------------------------------------------------------------------------
number of included internuclear distances: 7
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 F | 2 C | 3 C | 110.36
1 F | 2 C | 6 F | 107.45
1 F | 2 C | 7 H | 108.79
3 C | 2 C | 6 F | 108.98
3 C | 2 C | 7 H | 111.85
6 F | 2 C | 7 H | 109.31
2 C | 3 C | 4 O | 120.83
2 C | 3 C | 5 O | 115.57
4 O | 3 C | 5 O | 123.60
3 C | 5 O | 8 H | 108.73
------------------------------------------------------------------------------
number of included internuclear angles: 10
==============================================================================
Task times cpu: 15.5s wall: 34.8s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
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
H 6-311++G(2d,2p) 6 10 4s2p
O 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 : 8
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: 194
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
F 0.50 49 12.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 384
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=pbe formula=C2F2H2O2 charge=0 mult=1
Time after variat. SCF: 36.2
Time prior to 1st pass: 36.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96846436
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753282527 -6.75D+02 1.87D-06 5.70D-08 36.4
d= 0,ls=0.0,diis 2 -427.2753282075 4.51D-08 1.46D-06 5.41D-07 36.8
Total DFT energy = -427.275328207541
One electron energy = -1080.215731807270
Coulomb energy = 454.763719297279
Exchange-Corr. energy = -49.201125209187
Nuclear repulsion energy = 247.377809511637
Numeric. integr. density = 47.999996862675
Total iterative time = 0.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.431340D+01
MO Center= -6.6D-01, -1.5D+00, 1.8D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.549267 1 F s 2 0.465787 1 F s
10 0.026745 1 F s
Vector 2 Occ=2.000000D+00 E=-2.430615D+01
MO Center= -1.1D+00, 3.5D-01, 1.3D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.549261 6 F s 147 0.465820 6 F s
155 0.025999 6 F s
Vector 3 Occ=2.000000D+00 E=-1.883546D+01
MO Center= 1.5D-01, 1.7D-01, -1.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553242 5 O s 118 0.462021 5 O s
126 0.036264 5 O s
Vector 4 Occ=2.000000D+00 E=-1.877651D+01
MO Center= 1.4D+00, 1.3D+00, -1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.553217 4 O s 89 0.462039 4 O s
97 0.041755 4 O s
Vector 5 Occ=2.000000D+00 E=-1.008402D+01
MO Center= -7.7D-02, -3.9D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565963 2 C s 31 0.451184 2 C s
39 0.094394 2 C s 56 -0.025879 2 C dyy
58 -0.025924 2 C dzz 35 0.025425 2 C s
Vector 6 Occ=2.000000D+00 E=-1.004667D+01
MO Center= 5.8D-01, 4.4D-01, -4.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565799 3 C s 60 0.451065 3 C s
68 0.089649 3 C s 64 0.029826 3 C s
Vector 7 Occ=2.000000D+00 E=-1.189702D+00
MO Center= -7.2D-01, -6.0D-01, 6.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.388295 1 F s 151 0.364153 6 F s
10 0.287163 1 F s 155 0.261510 6 F s
35 0.166402 2 C s 2 -0.129491 1 F s
147 -0.121129 6 F s 1 -0.085172 1 F s
146 -0.079664 6 F s 31 -0.066448 2 C s
Vector 8 Occ=2.000000D+00 E=-1.135418D+00
MO Center= -7.8D-01, -5.2D-01, 7.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.427854 6 F s 6 0.405294 1 F s
155 -0.283119 6 F s 10 0.275909 1 F s
147 0.140018 6 F s 2 -0.132985 1 F s
146 0.092016 6 F s 1 -0.087369 1 F s
37 -0.071497 2 C py 33 -0.052658 2 C py
Vector 9 Occ=2.000000D+00 E=-1.046806D+00
MO Center= 4.3D-01, 3.7D-01, -1.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.421924 5 O s 93 0.241110 4 O s
126 0.239552 5 O s 64 0.233705 3 C s
118 -0.140248 5 O s 97 0.122494 4 O s
60 -0.095531 3 C s 117 -0.092064 5 O s
68 0.085571 3 C s 89 -0.081402 4 O s
Vector 10 Occ=2.000000D+00 E=-9.737391D-01
MO Center= 8.2D-01, 7.3D-01, -6.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.419535 4 O s 122 -0.308990 5 O s
97 0.267886 4 O s 126 -0.176333 5 O s
89 -0.142173 4 O s 64 0.105817 3 C s
118 0.102024 5 O s 88 -0.093416 4 O s
65 0.088359 3 C px 66 0.083992 3 C py
Vector 11 Occ=2.000000D+00 E=-7.000996D-01
MO Center= -8.7D-02, -2.7D-01, 4.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.439228 2 C s 64 0.183073 3 C s
151 -0.172592 6 F s 6 -0.167852 1 F s
155 -0.154704 6 F s 10 -0.151051 1 F s
31 -0.138428 2 C s 93 -0.118033 4 O s
43 -0.101499 2 C s 8 0.097421 1 F py
Vector 12 Occ=2.000000D+00 E=-5.952445D-01
MO Center= 1.1D-01, 8.9D-02, -1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270246 3 C s 125 0.181376 5 O pz
123 0.167398 5 O px 124 0.165720 5 O py
186 -0.147945 8 H s 93 -0.146364 4 O s
97 -0.128288 4 O s 185 -0.128314 8 H s
121 0.123815 5 O pz 129 0.121959 5 O pz
Vector 13 Occ=2.000000D+00 E=-5.601845D-01
MO Center= -1.6D-01, -2.9D-01, 6.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.171698 1 F pz 67 -0.149869 3 C pz
38 0.144309 2 C pz 13 0.141567 1 F pz
153 -0.139570 6 F py 37 -0.137669 2 C py
64 -0.128309 3 C s 5 0.119501 1 F pz
157 -0.109805 6 F py 124 0.107716 5 O py
Vector 14 Occ=2.000000D+00 E=-5.310561D-01
MO Center= -6.2D-01, -2.0D-01, 8.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.197339 6 F px 154 -0.180720 6 F pz
36 -0.170215 2 C px 7 -0.169365 1 F px
37 0.167983 2 C py 155 -0.151786 6 F s
156 0.144388 6 F px 153 -0.138963 6 F py
148 0.136335 6 F px 158 -0.135699 6 F pz
Vector 15 Occ=2.000000D+00 E=-5.289448D-01
MO Center= -3.5D-01, -7.8D-01, 5.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.276535 1 F py 12 0.214884 1 F py
4 0.191800 1 F py 38 -0.177999 2 C pz
36 -0.145961 2 C px 152 -0.134068 6 F px
43 -0.123973 2 C s 34 -0.120432 2 C pz
176 -0.120280 7 H s 10 -0.115341 1 F s
Vector 16 Occ=2.000000D+00 E=-4.327511D-01
MO Center= 6.0D-01, 5.3D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.224541 4 O px 97 0.187334 4 O s
93 0.182411 4 O s 66 -0.178876 3 C py
98 0.162860 4 O px 9 -0.157470 1 F pz
90 0.157511 4 O px 13 -0.132341 1 F pz
125 0.129417 5 O pz 62 -0.121491 3 C py
Vector 17 Occ=2.000000D+00 E=-4.297174D-01
MO Center= 4.5D-01, 5.6D-01, -1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.231381 4 O py 97 0.188235 4 O s
65 -0.187238 3 C px 91 0.162326 4 O py
99 0.160969 4 O py 93 0.159605 4 O s
153 0.159583 6 F py 7 0.146754 1 F px
64 -0.141645 3 C s 124 0.133218 5 O py
Vector 18 Occ=2.000000D+00 E=-4.115672D-01
MO Center= -2.4D-01, -1.9D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.202851 1 F px 125 -0.177657 5 O pz
11 0.175460 1 F px 123 0.150617 5 O px
152 0.144782 6 F px 3 0.141274 1 F px
129 -0.139579 5 O pz 65 0.131962 3 C px
9 -0.125479 1 F pz 154 -0.125849 6 F pz
Vector 19 Occ=2.000000D+00 E=-4.009724D-01
MO Center= -3.3D-01, -1.9D-01, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.243956 6 F pz 9 0.226227 1 F pz
158 -0.208584 6 F pz 13 0.198235 1 F pz
150 -0.170157 6 F pz 5 0.158489 1 F pz
94 0.144457 4 O px 8 -0.136754 1 F py
66 -0.125212 3 C py 12 -0.122736 1 F py
Vector 20 Occ=2.000000D+00 E=-3.875345D-01
MO Center= -3.0D-01, -7.0D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.276835 1 F px 11 0.245228 1 F px
3 0.193416 1 F px 8 -0.193223 1 F py
12 -0.166322 1 F py 126 -0.156062 5 O s
4 -0.135057 1 F py 125 0.129609 5 O pz
153 -0.121990 6 F py 124 -0.120238 5 O py
Vector 21 Occ=2.000000D+00 E=-3.768168D-01
MO Center= -6.5D-01, -1.5D-01, 5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.239688 6 F py 152 0.228286 6 F px
9 0.215272 1 F pz 157 0.208476 6 F py
156 0.202312 6 F px 13 0.186984 1 F pz
149 0.167065 6 F py 148 0.159399 6 F px
5 0.149777 1 F pz 124 -0.132086 5 O py
Vector 22 Occ=2.000000D+00 E=-3.454363D-01
MO Center= -5.1D-02, 6.6D-02, 4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.221399 6 F pz 158 0.196045 6 F pz
96 0.167703 4 O pz 176 -0.162724 7 H s
150 0.154975 6 F pz 153 -0.144940 6 F py
100 0.139628 4 O pz 38 -0.129462 2 C pz
157 -0.128263 6 F py 67 0.123333 3 C pz
Vector 23 Occ=2.000000D+00 E=-3.141569D-01
MO Center= 7.0D-01, 6.5D-01, -9.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.248435 5 O px 127 0.218922 5 O px
94 -0.213934 4 O px 124 -0.212112 5 O py
95 0.210070 4 O py 128 -0.184185 5 O py
98 -0.174611 4 O px 99 0.169528 4 O py
119 0.168493 5 O px 90 -0.144871 4 O px
Vector 24 Occ=2.000000D+00 E=-2.656939D-01
MO Center= 9.6D-01, 8.5D-01, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.361916 4 O pz 100 0.311693 4 O pz
92 0.249400 4 O pz 125 0.138394 5 O pz
35 -0.111021 2 C s 38 0.110785 2 C pz
95 -0.108995 4 O py 84 0.103437 3 C dxz
129 0.098406 5 O pz 99 -0.097538 4 O py
Vector 25 Occ=0.000000D+00 E=-8.740542D-02
MO Center= 5.6D-01, 4.6D-01, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.340129 3 C px 70 -0.277425 3 C py
65 0.256320 3 C px 66 -0.235976 3 C py
99 0.198267 4 O py 98 -0.197184 4 O px
94 -0.189779 4 O px 95 0.172515 4 O py
178 -0.172095 7 H s 177 -0.165866 7 H s
Vector 26 Occ=0.000000D+00 E=-3.485510D-02
MO Center= -4.3D-01, -9.7D-01, -9.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.932924 2 C s 188 -0.883955 8 H s
178 -0.691716 7 H s 72 -0.586062 3 C s
187 -0.380908 8 H s 130 0.349621 5 O s
44 0.341465 2 C px 45 0.263637 2 C py
14 0.249471 1 F s 75 -0.235248 3 C pz
Vector 27 Occ=0.000000D+00 E=-4.129743D-03
MO Center= 8.4D-01, -1.1D+00, 1.2D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.922049 2 C s 178 -2.595285 7 H s
72 -1.400659 3 C s 188 0.977569 8 H s
44 0.575943 2 C px 177 -0.557442 7 H s
39 0.554426 2 C s 187 0.365761 8 H s
46 0.318339 2 C pz 74 0.281714 3 C py
Vector 28 Occ=0.000000D+00 E= 1.655563D-02
MO Center= 4.0D-01, 1.8D-02, 2.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.298410 2 C s 72 -1.253608 3 C s
45 1.203372 2 C py 101 -0.921176 4 O s
73 0.711450 3 C px 14 0.699309 1 F s
39 -0.672937 2 C s 74 0.597837 3 C py
68 0.549205 3 C s 75 -0.536966 3 C pz
Vector 29 Occ=0.000000D+00 E= 2.526815D-02
MO Center= -4.4D-01, -1.5D-01, 9.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.248056 3 C s 39 1.238527 2 C s
44 -1.227259 2 C px 159 -1.100591 6 F s
43 -0.922634 2 C s 46 0.694855 2 C pz
75 0.497179 3 C pz 178 0.341536 7 H s
73 -0.338593 3 C px 40 -0.311177 2 C px
Vector 30 Occ=0.000000D+00 E= 4.757573D-02
MO Center= 6.9D-02, 4.2D-01, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.821503 2 C s 72 2.648192 3 C s
188 -1.763171 8 H s 101 -1.621773 4 O s
68 1.597803 3 C s 178 -1.365093 7 H s
75 -1.054284 3 C pz 130 -0.886504 5 O s
74 0.617948 3 C py 187 -0.563627 8 H s
Vector 31 Occ=0.000000D+00 E= 6.426108D-02
MO Center= -5.4D-02, -4.0D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.173528 2 C pz 73 -2.023355 3 C px
44 1.972326 2 C px 178 -1.430074 7 H s
75 -1.394744 3 C pz 39 -1.202898 2 C s
68 1.082272 3 C s 130 -1.006334 5 O s
101 0.934822 4 O s 72 0.882971 3 C s
Vector 32 Occ=0.000000D+00 E= 7.031694D-02
MO Center= 4.3D-01, 1.3D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.079214 2 C pz 75 -1.693681 3 C pz
178 -1.445096 7 H s 73 1.184097 3 C px
43 0.741952 2 C s 187 -0.684758 8 H s
72 0.623961 3 C s 45 -0.465721 2 C py
188 0.428037 8 H s 101 0.393621 4 O s
Vector 33 Occ=0.000000D+00 E= 7.876661D-02
MO Center= 3.2D-01, 3.2D-02, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.594515 3 C s 74 -3.659490 3 C py
43 -3.633082 2 C s 130 -1.761179 5 O s
46 1.504125 2 C pz 188 -1.412834 8 H s
45 1.127382 2 C py 73 -1.112451 3 C px
178 -0.993885 7 H s 187 0.978695 8 H s
Vector 34 Occ=0.000000D+00 E= 8.550761D-02
MO Center= 4.3D-01, 4.0D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.724312 3 C s 43 -5.664570 2 C s
73 -2.797356 3 C px 130 -2.344399 5 O s
74 -2.202514 3 C py 188 -1.920238 8 H s
101 1.437341 4 O s 45 -1.160946 2 C py
68 -0.772691 3 C s 178 0.766069 7 H s
Vector 35 Occ=0.000000D+00 E= 9.957269D-02
MO Center= -5.0D-01, -4.7D-01, -1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.667209 2 C s 178 -2.740119 7 H s
72 -2.310545 3 C s 187 2.187721 8 H s
188 -1.673721 8 H s 44 1.424303 2 C px
74 1.201060 3 C py 75 -1.180348 3 C pz
45 -0.698984 2 C py 126 -0.685847 5 O s
Vector 36 Occ=0.000000D+00 E= 1.002234D-01
MO Center= 6.5D-01, -3.5D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.670896 3 C s 178 -6.633493 7 H s
46 4.635332 2 C pz 75 4.522912 3 C pz
43 -4.243177 2 C s 45 -3.180981 2 C py
188 2.144117 8 H s 101 -1.585448 4 O s
73 -1.544804 3 C px 130 1.319896 5 O s
Vector 37 Occ=0.000000D+00 E= 1.109920D-01
MO Center= 3.0D-02, -5.9D-01, 5.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.150556 2 C s 72 -17.753152 3 C s
75 -4.272637 3 C pz 46 -4.085119 2 C pz
44 3.518216 2 C px 74 2.889308 3 C py
45 2.433265 2 C py 39 2.100499 2 C s
68 -1.658123 3 C s 73 1.397215 3 C px
Vector 38 Occ=0.000000D+00 E= 1.158762D-01
MO Center= 4.2D-01, -5.5D-01, 1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.892796 2 C s 72 -12.951540 3 C s
178 -3.292158 7 H s 75 -2.974963 3 C pz
73 2.392885 3 C px 45 2.232274 2 C py
46 -1.903366 2 C pz 74 1.853423 3 C py
44 1.239362 2 C px 159 -1.084013 6 F s
Vector 39 Occ=0.000000D+00 E= 1.345836D-01
MO Center= 2.1D-01, 3.0D-02, 5.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.639841 2 C s 39 4.953792 2 C s
177 -2.549828 7 H s 72 -2.443565 3 C s
44 1.998090 2 C px 75 -1.918686 3 C pz
159 -1.359741 6 F s 68 -1.312664 3 C s
178 -1.247610 7 H s 130 -1.104863 5 O s
Vector 40 Occ=0.000000D+00 E= 1.651340D-01
MO Center= 1.6D-01, 6.8D-02, -5.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.293427 3 C s 43 -22.856780 2 C s
46 5.732077 2 C pz 75 4.822207 3 C pz
45 -4.036088 2 C py 74 -3.629817 3 C py
73 -2.941367 3 C px 44 -2.319889 2 C px
130 -2.088463 5 O s 101 -1.888049 4 O s
Vector 41 Occ=0.000000D+00 E= 1.843019D-01
MO Center= -4.9D-02, -1.1D-01, -1.4D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.422708 2 C s 72 -6.182607 3 C s
68 3.295404 3 C s 133 -2.562957 5 O pz
46 -2.358312 2 C pz 39 2.217173 2 C s
188 -1.780897 8 H s 130 -1.504358 5 O s
71 -1.492403 3 C pz 159 -1.260626 6 F s
Vector 42 Occ=0.000000D+00 E= 1.960883D-01
MO Center= 1.7D-01, 3.8D-01, 9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.955759 3 C s 68 4.543486 3 C s
43 -4.242521 2 C s 101 -3.175766 4 O s
103 1.395153 4 O py 177 1.318816 7 H s
75 1.184392 3 C pz 159 -1.118348 6 F s
102 1.026662 4 O px 64 -0.906225 3 C s
Vector 43 Occ=0.000000D+00 E= 2.022995D-01
MO Center= 3.5D-01, 1.2D-01, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.124909 2 C s 72 -7.657957 3 C s
178 -3.269395 7 H s 44 2.985290 2 C px
177 -2.712697 7 H s 75 -1.842356 3 C pz
68 1.621649 3 C s 45 1.183495 2 C py
102 1.074074 4 O px 131 -0.946418 5 O px
Vector 44 Occ=0.000000D+00 E= 2.175137D-01
MO Center= 2.4D-01, 6.8D-01, 1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.801096 2 C s 72 -5.166134 3 C s
130 3.344410 5 O s 39 -3.000673 2 C s
75 -2.653363 3 C pz 187 -2.259598 8 H s
159 1.579993 6 F s 45 1.518701 2 C py
103 1.508237 4 O py 101 -1.454700 4 O s
Vector 45 Occ=0.000000D+00 E= 2.410557D-01
MO Center= -5.9D-03, -3.2D-01, 1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.042411 2 C s 14 -2.310459 1 F s
16 -1.941613 1 F py 159 -1.824170 6 F s
72 1.655052 3 C s 102 1.655948 4 O px
73 -1.624322 3 C px 35 -1.544093 2 C s
130 1.314011 5 O s 40 -1.060334 2 C px
Vector 46 Occ=0.000000D+00 E= 2.563524D-01
MO Center= 9.4D-01, 4.2D-01, -8.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.417884 2 C s 72 -4.853456 3 C s
39 4.168552 2 C s 73 3.092513 3 C px
75 -2.639860 3 C pz 131 -2.448115 5 O px
187 -2.105750 8 H s 14 -2.045039 1 F s
46 -1.622535 2 C pz 132 -1.496323 5 O py
Vector 47 Occ=0.000000D+00 E= 2.570578D-01
MO Center= 1.2D-01, 3.4D-01, -4.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.101801 3 C s 43 -4.889920 2 C s
101 -4.010348 4 O s 130 -3.563988 5 O s
68 3.350949 3 C s 188 -1.666948 8 H s
133 -1.575276 5 O pz 75 1.285219 3 C pz
97 1.109504 4 O s 187 1.047315 8 H s
Vector 48 Occ=0.000000D+00 E= 2.666931D-01
MO Center= 3.1D-01, 3.8D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -17.204246 3 C s 43 16.114640 2 C s
74 4.871047 3 C py 75 -4.202445 3 C pz
68 -2.957221 3 C s 130 2.785643 5 O s
39 -2.515801 2 C s 44 2.515119 2 C px
132 -2.418446 5 O py 46 -2.313801 2 C pz
Vector 49 Occ=0.000000D+00 E= 2.754439D-01
MO Center= 1.6D-01, 1.2D+00, -4.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.865678 4 O s 74 2.751942 3 C py
43 2.442282 2 C s 130 -1.126708 5 O s
44 1.117283 2 C px 104 1.120550 4 O pz
14 0.986775 1 F s 103 -0.969499 4 O py
188 0.912376 8 H s 160 -0.888455 6 F px
Vector 50 Occ=0.000000D+00 E= 2.845704D-01
MO Center= -6.9D-02, -1.3D-01, -5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.344144 2 C s 44 2.758968 2 C px
101 2.708830 4 O s 72 -2.304777 3 C s
132 -2.065880 5 O py 73 -2.042935 3 C px
75 -1.780938 3 C pz 187 -1.788667 8 H s
15 -1.306600 1 F px 188 -1.196733 8 H s
Vector 51 Occ=0.000000D+00 E= 2.958827D-01
MO Center= 7.6D-01, 5.2D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.581775 5 O s 72 -7.473974 3 C s
68 -4.503122 3 C s 187 -4.145087 8 H s
75 3.456396 3 C pz 74 2.869393 3 C py
43 2.830746 2 C s 73 2.257999 3 C px
104 -2.143203 4 O pz 46 -1.999242 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.135977D-01
MO Center= -5.5D-01, 7.6D-02, 8.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.476953 5 O s 72 -4.816705 3 C s
73 2.684464 3 C px 68 -2.152030 3 C s
187 -2.064587 8 H s 101 1.797817 4 O s
133 1.701993 5 O pz 131 -1.648776 5 O px
14 1.607912 1 F s 102 -1.553928 4 O px
Vector 53 Occ=0.000000D+00 E= 3.222687D-01
MO Center= -1.5D-01, -7.4D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.604762 3 C s 130 -4.099105 5 O s
43 -3.609637 2 C s 187 3.553299 8 H s
39 3.054812 2 C s 74 -3.055148 3 C py
101 -2.451930 4 O s 159 -2.401993 6 F s
45 2.095486 2 C py 73 -1.725461 3 C px
Vector 54 Occ=0.000000D+00 E= 3.264641D-01
MO Center= -7.0D-01, -9.1D-02, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.878439 5 O s 39 3.561139 2 C s
101 -3.458597 4 O s 45 -2.270394 2 C py
43 -2.238151 2 C s 72 2.220486 3 C s
44 2.198259 2 C px 178 -2.200213 7 H s
15 -1.784357 1 F px 133 1.784478 5 O pz
Vector 55 Occ=0.000000D+00 E= 3.404240D-01
MO Center= -4.1D-01, 5.4D-03, 2.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.455683 3 C s 43 -12.390050 2 C s
46 6.102071 2 C pz 130 -5.671150 5 O s
68 5.442163 3 C s 75 4.109815 3 C pz
178 -3.541483 7 H s 74 -3.345759 3 C py
39 -3.212776 2 C s 73 -2.430065 3 C px
Vector 56 Occ=0.000000D+00 E= 3.472797D-01
MO Center= -5.3D-02, -3.1D-01, 1.6D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.952259 2 C s 72 -9.696755 3 C s
39 7.143494 2 C s 178 -6.294170 7 H s
159 -5.731063 6 F s 130 4.676445 5 O s
14 -3.423780 1 F s 44 2.877709 2 C px
177 -2.848260 7 H s 68 -2.520293 3 C s
Vector 57 Occ=0.000000D+00 E= 3.721892D-01
MO Center= -4.3D-01, -7.3D-01, -4.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.884738 2 C s 14 -6.380492 1 F s
72 -4.827273 3 C s 68 -4.403235 3 C s
187 3.737651 8 H s 39 2.965910 2 C s
178 -2.418703 7 H s 16 -2.124607 1 F py
10 2.010383 1 F s 44 1.841049 2 C px
Vector 58 Occ=0.000000D+00 E= 3.839091D-01
MO Center= 5.8D-01, 4.5D-01, 8.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.964345 3 C s 39 8.664846 2 C s
101 6.613613 4 O s 43 3.941999 2 C s
159 -3.318293 6 F s 72 -2.699744 3 C s
177 -2.450533 7 H s 75 -2.141049 3 C pz
35 -2.129919 2 C s 41 2.052844 2 C py
Vector 59 Occ=0.000000D+00 E= 4.350008D-01
MO Center= 1.6D-01, -3.6D-01, 5.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.123599 2 C s 14 -3.626526 1 F s
177 -3.565556 7 H s 35 -3.265197 2 C s
101 -2.868208 4 O s 130 -2.695705 5 O s
43 2.396486 2 C s 42 -2.235246 2 C pz
72 1.859512 3 C s 56 -1.764676 2 C dyy
Vector 60 Occ=0.000000D+00 E= 4.460130D-01
MO Center= -3.2D-01, -5.6D-01, -8.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 6.413926 8 H s 130 -2.500187 5 O s
39 1.942865 2 C s 132 1.946988 5 O py
131 1.923059 5 O px 177 -1.692966 7 H s
41 -1.602112 2 C py 186 -1.564574 8 H s
71 1.183460 3 C pz 101 -1.163143 4 O s
Vector 61 Occ=0.000000D+00 E= 4.925708D-01
MO Center= 8.2D-02, -5.3D-02, 5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.879123 2 C s 68 15.056376 3 C s
72 -13.593855 3 C s 14 -4.987887 1 F s
41 -3.940351 2 C py 64 -3.951259 3 C s
75 -3.892934 3 C pz 130 -3.811418 5 O s
46 -3.420250 2 C pz 45 2.836686 2 C py
Vector 62 Occ=0.000000D+00 E= 5.061507D-01
MO Center= 5.3D-01, -2.1D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.961175 2 C s 72 -11.037372 3 C s
68 -8.576762 3 C s 130 6.715031 5 O s
187 -5.651894 8 H s 101 4.058539 4 O s
64 3.238995 3 C s 74 2.833902 3 C py
132 -2.242746 5 O py 159 -2.237893 6 F s
Vector 63 Occ=0.000000D+00 E= 5.299639D-01
MO Center= 2.1D-01, -4.2D-01, 5.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.065587 2 C s 68 7.764163 3 C s
72 -7.144620 3 C s 42 5.618186 2 C pz
177 -4.625535 7 H s 159 -2.664358 6 F s
70 -2.455970 3 C py 44 2.196315 2 C px
126 -2.015195 5 O s 14 1.625994 1 F s
Vector 64 Occ=0.000000D+00 E= 5.411721D-01
MO Center= 4.3D-01, 1.6D-01, -3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.687627 2 C s 72 -8.637022 3 C s
39 -5.471980 2 C s 68 -5.049629 3 C s
130 3.169174 5 O s 40 2.898159 2 C px
177 -2.465837 7 H s 41 -2.111833 2 C py
101 2.104139 4 O s 159 2.006679 6 F s
Vector 65 Occ=0.000000D+00 E= 5.815794D-01
MO Center= -1.7D-01, -5.1D-02, -7.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.883291 3 C s 130 -7.261137 5 O s
39 -5.866927 2 C s 72 5.413134 3 C s
14 3.897041 1 F s 41 3.567895 2 C py
64 -3.513824 3 C s 159 -3.480335 6 F s
101 -3.222032 4 O s 187 2.939259 8 H s
Vector 66 Occ=0.000000D+00 E= 5.870600D-01
MO Center= -4.5D-02, -2.5D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.503859 2 C s 159 -5.569674 6 F s
35 -5.074033 2 C s 68 -4.953999 3 C s
130 3.989456 5 O s 14 -3.476296 1 F s
40 -3.390542 2 C px 71 3.119757 3 C pz
56 -2.803489 2 C dyy 58 -2.784187 2 C dzz
Vector 67 Occ=0.000000D+00 E= 6.238263D-01
MO Center= 6.8D-01, 6.3D-01, -2.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.643433 3 C s 101 -6.414902 4 O s
130 3.808073 5 O s 70 3.384635 3 C py
71 3.299726 3 C pz 97 -3.296337 4 O s
69 3.206409 3 C px 43 2.930224 2 C s
64 -2.485849 3 C s 187 -2.389153 8 H s
Vector 68 Occ=0.000000D+00 E= 6.345551D-01
MO Center= 2.3D-01, -3.0D-01, 5.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.518210 2 C s 35 -4.926073 2 C s
68 -4.948814 3 C s 71 -4.516288 3 C pz
72 3.846107 3 C s 40 3.032262 2 C px
177 -2.924953 7 H s 159 -2.809113 6 F s
53 -2.719258 2 C dxx 58 -2.511647 2 C dzz
Vector 69 Occ=0.000000D+00 E= 6.499812D-01
MO Center= 4.1D-01, 6.1D-01, -5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.997521 2 C s 71 -4.963671 3 C pz
68 3.264174 3 C s 70 2.939537 3 C py
130 -2.526193 5 O s 69 2.287961 3 C px
126 -2.215041 5 O s 42 -2.128214 2 C pz
43 1.930583 2 C s 75 -1.866670 3 C pz
Vector 70 Occ=0.000000D+00 E= 7.288241D-01
MO Center= -3.4D-01, -3.3D-01, -8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.075929 2 C s 14 -4.702986 1 F s
35 -3.832920 2 C s 42 -3.123316 2 C pz
69 2.939161 3 C px 43 2.814034 2 C s
159 -2.734424 6 F s 40 -2.397485 2 C px
101 -2.237931 4 O s 53 -2.158536 2 C dxx
Vector 71 Occ=0.000000D+00 E= 7.578825D-01
MO Center= -8.1D-02, 3.9D-02, -7.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.585185 2 C s 72 -5.363963 3 C s
14 -3.682170 1 F s 70 3.055753 3 C py
101 -3.006082 4 O s 130 2.997870 5 O s
97 -2.728207 4 O s 69 2.687702 3 C px
41 -2.457947 2 C py 71 2.444205 3 C pz
Vector 72 Occ=0.000000D+00 E= 7.891187D-01
MO Center= -1.4D-01, -1.1D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.108274 2 C s 159 -4.018128 6 F s
35 -3.960000 2 C s 40 -3.617499 2 C px
14 -3.114195 1 F s 42 -2.662616 2 C pz
68 -2.557761 3 C s 58 -2.291912 2 C dzz
53 -2.026219 2 C dxx 56 -1.962323 2 C dyy
Vector 73 Occ=0.000000D+00 E= 8.509863D-01
MO Center= 4.1D-01, -2.0D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -6.272812 5 O s 68 5.770007 3 C s
69 -3.925967 3 C px 71 -3.741903 3 C pz
101 3.494160 4 O s 70 -3.267127 3 C py
97 2.727179 4 O s 42 2.269689 2 C pz
133 -2.212711 5 O pz 64 -2.142103 3 C s
Vector 74 Occ=0.000000D+00 E= 9.186038D-01
MO Center= 2.7D-01, 1.8D-01, -1.2D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.824302 5 O s 97 3.412414 4 O s
68 -3.157034 3 C s 101 3.067024 4 O s
126 -2.918791 5 O s 70 -2.830560 3 C py
71 2.662628 3 C pz 69 -2.347867 3 C px
186 1.978539 8 H s 128 1.962633 5 O py
Vector 75 Occ=0.000000D+00 E= 9.325635D-01
MO Center= 5.2D-01, 2.2D-01, -9.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.071624 3 C s 43 9.654020 2 C s
130 6.584863 5 O s 39 6.530208 2 C s
97 -6.317800 4 O s 68 -4.374897 3 C s
126 -3.715949 5 O s 70 3.619516 3 C py
64 3.336001 3 C s 69 2.831296 3 C px
Vector 76 Occ=0.000000D+00 E= 9.642132D-01
MO Center= 3.2D-01, 1.4D-01, -6.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.712890 3 C s 39 9.020232 2 C s
130 4.176708 5 O s 69 2.283814 3 C px
64 2.246324 3 C s 70 2.004605 3 C py
43 1.980331 2 C s 72 -1.982344 3 C s
41 1.862743 2 C py 97 -1.833431 4 O s
Vector 77 Occ=0.000000D+00 E= 9.761125D-01
MO Center= 5.9D-01, 6.1D-01, -1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.383296 5 O s 39 2.118458 2 C s
128 -1.897437 5 O py 72 1.653406 3 C s
98 -1.338956 4 O px 42 -1.314971 2 C pz
41 -1.293905 2 C py 132 1.258787 5 O py
186 -1.215665 8 H s 101 -1.175739 4 O s
Vector 78 Occ=0.000000D+00 E= 1.001073D+00
MO Center= 5.7D-01, 2.5D-01, -8.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.855078 5 O s 43 3.798643 2 C s
101 3.800153 4 O s 72 -3.486451 3 C s
42 2.316182 2 C pz 70 -2.230707 3 C py
129 -2.206233 5 O pz 71 -2.166823 3 C pz
41 2.087931 2 C py 186 1.853603 8 H s
Vector 79 Occ=0.000000D+00 E= 1.015244D+00
MO Center= 6.4D-01, 6.5D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.585704 5 O s 72 4.825294 3 C s
39 4.295159 2 C s 68 -4.312696 3 C s
43 -3.566760 2 C s 129 2.720515 5 O pz
71 2.647301 3 C pz 97 -2.448734 4 O s
69 2.202911 3 C px 70 2.005233 3 C py
Vector 80 Occ=0.000000D+00 E= 1.041041D+00
MO Center= 6.0D-01, 5.1D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.654474 4 O s 39 -3.304692 2 C s
97 -2.799440 4 O s 41 -2.459261 2 C py
55 2.202989 2 C dxz 176 -1.777423 7 H s
159 1.702467 6 F s 155 1.613219 6 F s
40 1.365108 2 C px 99 -1.272670 4 O py
Vector 81 Occ=0.000000D+00 E= 1.048644D+00
MO Center= 7.9D-01, 6.7D-01, -4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.544457 5 O s 68 5.326262 3 C s
126 -4.926168 5 O s 101 -3.631018 4 O s
72 -2.705497 3 C s 39 -2.668034 2 C s
73 2.097402 3 C px 98 2.091303 4 O px
187 -2.087853 8 H s 97 -1.813183 4 O s
Vector 82 Occ=0.000000D+00 E= 1.067332D+00
MO Center= 9.4D-01, 3.4D-01, -3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.357091 3 C s 126 5.692674 5 O s
43 -4.932310 2 C s 39 4.437022 2 C s
101 -2.415558 4 O s 68 -2.391373 3 C s
42 -1.874554 2 C pz 41 1.832761 2 C py
69 1.759980 3 C px 74 -1.716979 3 C py
Vector 83 Occ=0.000000D+00 E= 1.070195D+00
MO Center= 4.6D-01, 2.2D-01, 4.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.074940 4 O s 72 6.317609 3 C s
43 -5.264981 2 C s 68 -3.500611 3 C s
39 -2.876953 2 C s 126 1.976417 5 O s
42 1.936977 2 C pz 75 1.913520 3 C pz
54 -1.848058 2 C dxy 101 -1.786161 4 O s
Vector 84 Occ=0.000000D+00 E= 1.093704D+00
MO Center= 4.9D-01, 6.6D-01, -3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.138732 3 C s 126 -5.056477 5 O s
43 4.901058 2 C s 39 4.071763 2 C s
71 -2.976166 3 C pz 14 -2.794614 1 F s
97 -2.409497 4 O s 101 1.974798 4 O s
129 -1.608302 5 O pz 122 1.337762 5 O s
Vector 85 Occ=0.000000D+00 E= 1.120554D+00
MO Center= 5.0D-01, 2.8D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.677000 2 C s 72 4.386663 3 C s
43 -4.003424 2 C s 97 -3.203803 4 O s
69 2.826450 3 C px 42 -2.790612 2 C pz
101 -2.802746 4 O s 70 2.704546 3 C py
68 2.237532 3 C s 10 2.183482 1 F s
Vector 86 Occ=0.000000D+00 E= 1.151003D+00
MO Center= 9.4D-02, -3.9D-01, 8.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.013342 1 F s 41 4.874496 2 C py
159 -3.216908 6 F s 42 2.923415 2 C pz
43 -2.523942 2 C s 39 -2.178044 2 C s
72 2.115099 3 C s 68 1.818748 3 C s
126 -1.712667 5 O s 10 1.619349 1 F s
Vector 87 Occ=0.000000D+00 E= 1.186814D+00
MO Center= 1.7D-01, -2.5D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.683511 3 C s 42 4.442602 2 C pz
39 -4.356538 2 C s 40 -4.304582 2 C px
126 -3.804540 5 O s 159 -3.096703 6 F s
70 -2.302335 3 C py 155 -2.261883 6 F s
54 -2.174253 2 C dxy 86 -1.430765 3 C dyz
Vector 88 Occ=0.000000D+00 E= 1.215069D+00
MO Center= 2.5D-01, 4.9D-02, 3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.199274 4 O s 68 -8.676144 3 C s
39 4.152333 2 C s 69 -4.009328 3 C px
126 -4.007143 5 O s 71 -3.633716 3 C pz
70 -3.515548 3 C py 101 2.670709 4 O s
99 -2.206862 4 O py 83 -2.121003 3 C dxy
Vector 89 Occ=0.000000D+00 E= 1.249750D+00
MO Center= -5.0D-01, -6.3D-01, -6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.304906 3 C s 43 -6.443958 2 C s
14 4.424944 1 F s 71 -3.782988 3 C pz
126 -3.015748 5 O s 40 2.909191 2 C px
68 -2.582010 3 C s 41 2.455999 2 C py
10 -2.044342 1 F s 46 1.954466 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.271021D+00
MO Center= -3.4D-01, -1.2D+00, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.100000 2 C s 68 -6.034869 3 C s
14 -3.486275 1 F s 10 3.437603 1 F s
72 -2.799481 3 C s 178 -1.980409 7 H s
53 1.468953 2 C dxx 71 -1.301176 3 C pz
44 1.228741 2 C px 6 -1.175902 1 F s
Vector 91 Occ=0.000000D+00 E= 1.282907D+00
MO Center= -9.0D-01, 1.2D-01, 1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.942529 2 C s 155 5.830789 6 F s
72 -5.388526 3 C s 159 -4.661415 6 F s
10 -2.701998 1 F s 41 -2.116190 2 C py
151 -1.827468 6 F s 45 1.716043 2 C py
126 1.438749 5 O s 75 -1.420082 3 C pz
Vector 92 Occ=0.000000D+00 E= 1.294290D+00
MO Center= -1.6D-01, -6.0D-02, -3.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.557640 3 C s 39 -4.115711 2 C s
64 -3.238083 3 C s 41 2.264225 2 C py
10 2.244806 1 F s 82 -2.200231 3 C dxx
187 -2.189344 8 H s 87 -2.132340 3 C dzz
85 -2.024188 3 C dyy 43 1.632572 2 C s
Vector 93 Occ=0.000000D+00 E= 1.332931D+00
MO Center= -9.3D-01, -7.0D-02, 6.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.371351 3 C s 43 3.104299 2 C s
187 -1.999002 8 H s 46 -1.973172 2 C pz
68 1.848907 3 C s 42 1.603971 2 C pz
159 -1.543486 6 F s 158 -1.331590 6 F pz
69 -1.295131 3 C px 101 1.286954 4 O s
Vector 94 Occ=0.000000D+00 E= 1.336751D+00
MO Center= -7.5D-01, -1.0D+00, 3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.756100 3 C s 39 -2.475932 2 C s
40 2.433188 2 C px 155 2.130064 6 F s
130 -1.580174 5 O s 10 1.492845 1 F s
11 -1.422095 1 F px 35 1.378195 2 C s
187 1.384502 8 H s 43 1.347957 2 C s
Vector 95 Occ=0.000000D+00 E= 1.357989D+00
MO Center= -4.4D-01, -2.8D-01, 4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.255314 3 C s 64 -2.632172 3 C s
72 2.514770 3 C s 39 2.475972 2 C s
130 -2.393044 5 O s 176 2.239427 7 H s
82 -2.222874 3 C dxx 85 -2.197350 3 C dyy
40 -2.017893 2 C px 35 -1.856923 2 C s
Vector 96 Occ=0.000000D+00 E= 1.383832D+00
MO Center= -4.9D-01, -3.0D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.523911 3 C s 43 3.264066 2 C s
35 2.678583 2 C s 10 -2.385957 1 F s
176 -2.085458 7 H s 41 -1.912988 2 C py
56 1.902800 2 C dyy 159 1.851632 6 F s
58 1.795563 2 C dzz 53 1.748371 2 C dxx
Vector 97 Occ=0.000000D+00 E= 1.398312D+00
MO Center= 2.1D-01, -6.0D-02, -1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.639097 3 C s 39 9.291810 2 C s
64 -3.986773 3 C s 87 -3.829764 3 C dzz
101 -3.845915 4 O s 10 -3.667758 1 F s
130 -3.341584 5 O s 155 -3.186765 6 F s
82 -3.076565 3 C dxx 72 2.891557 3 C s
Vector 98 Occ=0.000000D+00 E= 1.405416D+00
MO Center= 2.4D-01, -7.0D-01, 1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.049803 2 C s 72 -5.587169 3 C s
68 5.105362 3 C s 177 -5.012865 7 H s
176 -4.141697 7 H s 42 3.860744 2 C pz
55 2.593064 2 C dxz 44 2.384258 2 C px
184 2.145598 7 H pz 40 2.098305 2 C px
Vector 99 Occ=0.000000D+00 E= 1.440401D+00
MO Center= 2.0D-01, 2.3D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.737359 2 C s 68 -7.502778 3 C s
97 -3.776210 4 O s 42 -3.284272 2 C pz
10 -3.153820 1 F s 69 3.043888 3 C px
70 2.889000 3 C py 87 2.800379 3 C dzz
64 2.547334 3 C s 40 -2.002821 2 C px
Vector 100 Occ=0.000000D+00 E= 1.459341D+00
MO Center= -1.3D-01, -7.2D-02, 3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.850597 2 C s 35 -5.415841 2 C s
68 -4.218421 3 C s 58 -4.119708 2 C dzz
53 -3.872249 2 C dxx 56 -3.534413 2 C dyy
14 -3.254685 1 F s 159 -2.218382 6 F s
10 1.772222 1 F s 97 1.474948 4 O s
Vector 101 Occ=0.000000D+00 E= 1.468289D+00
MO Center= 9.8D-02, -4.0D-02, -5.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.559429 2 C s 68 8.398125 3 C s
130 -5.061979 5 O s 187 3.079780 8 H s
85 -2.601868 3 C dyy 159 -2.581940 6 F s
35 -2.562136 2 C s 56 -2.498625 2 C dyy
10 2.439373 1 F s 64 -2.318633 3 C s
Vector 102 Occ=0.000000D+00 E= 1.532562D+00
MO Center= 8.9D-02, 8.2D-02, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.962157 2 C s 68 -9.099159 3 C s
35 -6.661299 2 C s 58 -4.972813 2 C dzz
53 -4.674377 2 C dxx 56 -4.338586 2 C dyy
14 -3.629840 1 F s 159 -3.559333 6 F s
64 2.966247 3 C s 40 -2.903679 2 C px
Vector 103 Occ=0.000000D+00 E= 1.593442D+00
MO Center= 1.1D-01, 3.5D-01, -8.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.959655 6 F s 10 2.642650 1 F s
42 2.131929 2 C pz 68 -1.981039 3 C s
72 -1.876013 3 C s 43 1.734601 2 C s
58 -1.618873 2 C dzz 130 1.534707 5 O s
126 -1.503602 5 O s 85 1.433791 3 C dyy
Vector 104 Occ=0.000000D+00 E= 1.664617D+00
MO Center= 2.9D-01, 3.2D-01, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.144483 3 C s 39 -1.403756 2 C s
87 -1.078858 3 C dzz 64 -1.045087 3 C s
97 1.018689 4 O s 69 -0.944828 3 C px
155 -0.889071 6 F s 142 0.738746 5 O dxz
53 0.673921 2 C dxx 143 0.673644 5 O dyy
Vector 105 Occ=0.000000D+00 E= 1.718926D+00
MO Center= 7.6D-01, 6.1D-01, -2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.204985 2 C s 68 -5.109799 3 C s
35 -4.123368 2 C s 97 -3.172738 4 O s
58 -2.997797 2 C dzz 87 3.006760 3 C dzz
56 -2.756434 2 C dyy 64 2.627237 3 C s
53 -2.491327 2 C dxx 159 -2.259309 6 F s
Vector 106 Occ=0.000000D+00 E= 1.857648D+00
MO Center= 3.9D-02, 1.4D-01, -2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.442583 2 C s 10 -1.269460 1 F s
70 1.211788 3 C py 126 1.074360 5 O s
40 -1.063850 2 C px 42 -0.925364 2 C pz
87 -0.899745 3 C dzz 142 0.865084 5 O dxz
159 -0.867717 6 F s 101 -0.813178 4 O s
Vector 107 Occ=0.000000D+00 E= 1.868871D+00
MO Center= -7.1D-02, -2.1D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.508627 2 C s 68 -1.616764 3 C s
40 1.417008 2 C px 176 -1.261210 7 H s
144 1.160346 5 O dyz 10 -1.054971 1 F s
70 1.003441 3 C py 71 -0.992376 3 C pz
72 0.929344 3 C s 84 -0.911814 3 C dxz
Vector 108 Occ=0.000000D+00 E= 1.933247D+00
MO Center= -6.5D-01, -4.9D-01, 5.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.373491 4 O s 72 1.069481 3 C s
71 -0.867345 3 C pz 26 0.860944 1 F dxz
43 -0.799858 2 C s 69 -0.750679 3 C px
41 0.675751 2 C py 70 -0.671291 3 C py
87 -0.669807 3 C dzz 28 -0.659409 1 F dyz
Vector 109 Occ=0.000000D+00 E= 1.976065D+00
MO Center= -2.8D-01, 1.8D-01, 1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.832922 2 C s 126 -2.393312 5 O s
68 -2.291043 3 C s 186 2.243399 8 H s
43 1.271516 2 C s 187 -1.257367 8 H s
71 -1.165201 3 C pz 128 1.051640 5 O py
130 0.921025 5 O s 70 0.780467 3 C py
Vector 110 Occ=0.000000D+00 E= 2.024317D+00
MO Center= -2.2D-02, 1.8D-01, 1.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.090560 3 C s 82 -0.978740 3 C dxx
142 -0.872123 5 O dxz 86 0.849486 3 C dyz
71 0.835184 3 C pz 84 -0.822527 3 C dxz
114 0.688728 4 O dyy 26 0.675710 1 F dxz
40 -0.640219 2 C px 159 -0.557229 6 F s
Vector 111 Occ=0.000000D+00 E= 2.049188D+00
MO Center= -1.3D-01, -3.1D-01, -7.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.867978 5 O s 186 -3.309852 8 H s
39 2.306937 2 C s 128 -1.555807 5 O py
127 -1.513461 5 O px 193 -1.250931 8 H py
141 1.140782 5 O dxy 84 -1.056328 3 C dxz
72 1.017910 3 C s 187 0.977869 8 H s
Vector 112 Occ=0.000000D+00 E= 2.079000D+00
MO Center= -2.9D-01, -4.5D-01, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.430937 8 H s 130 2.567320 5 O s
187 -2.085523 8 H s 39 -1.943226 2 C s
68 -1.622489 3 C s 128 1.622838 5 O py
127 1.557358 5 O px 72 -1.529250 3 C s
71 1.429015 3 C pz 193 1.186615 8 H py
Vector 113 Occ=0.000000D+00 E= 2.131817D+00
MO Center= -4.1D-01, -5.0D-02, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.764573 3 C s 57 -1.541534 2 C dyz
82 -1.303760 3 C dxx 58 1.216940 2 C dzz
83 -1.197183 3 C dxy 176 -1.112716 7 H s
126 -1.074675 5 O s 39 -1.048204 2 C s
54 -0.958119 2 C dxy 43 0.870536 2 C s
Vector 114 Occ=0.000000D+00 E= 2.203733D+00
MO Center= 1.0D-01, 1.0D-01, -9.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.104001 5 O s 39 -4.864628 2 C s
129 3.939131 5 O pz 43 -3.822232 2 C s
71 3.740602 3 C pz 72 3.748226 3 C s
64 -2.559745 3 C s 87 -2.359183 3 C dzz
101 -1.786344 4 O s 84 -1.658554 3 C dxz
Vector 115 Occ=0.000000D+00 E= 2.283615D+00
MO Center= -7.3D-02, -1.7D-01, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.121558 5 O s 186 -5.649547 8 H s
128 -3.367657 5 O py 72 3.293365 3 C s
43 -3.111296 2 C s 127 -2.649852 5 O px
39 1.899663 2 C s 141 1.787502 5 O dxy
70 1.744198 3 C py 42 -1.637601 2 C pz
Vector 116 Occ=0.000000D+00 E= 2.380738D+00
MO Center= -2.2D-01, -2.1D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.929895 4 O s 41 -2.518144 2 C py
55 2.280621 2 C dxz 39 -1.889177 2 C s
68 -1.835766 3 C s 101 1.809011 4 O s
10 -1.791523 1 F s 14 -1.766583 1 F s
70 -1.769993 3 C py 159 1.735929 6 F s
Vector 117 Occ=0.000000D+00 E= 2.392799D+00
MO Center= -3.7D-01, -1.5D-01, 5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.367627 2 C dxy 68 -1.750993 3 C s
155 1.281912 6 F s 72 -1.191800 3 C s
43 1.141242 2 C s 41 -1.027024 2 C py
10 -1.019478 1 F s 159 0.957052 6 F s
171 -0.953056 6 F dxz 176 0.919245 7 H s
Vector 118 Occ=0.000000D+00 E= 2.465442D+00
MO Center= 7.5D-01, 6.7D-01, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.514238 4 O s 39 -4.784071 2 C s
43 -3.763230 2 C s 72 3.536125 3 C s
69 -3.453401 3 C px 70 -3.437674 3 C py
98 -3.089437 4 O px 99 -2.912038 4 O py
64 -2.862845 3 C s 130 -2.468586 5 O s
Vector 119 Occ=0.000000D+00 E= 2.479793D+00
MO Center= 6.2D-01, 5.3D-01, -5.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.737369 4 O s 68 -2.574183 3 C s
86 2.309477 3 C dyz 186 -2.187814 8 H s
84 1.954620 3 C dxz 100 -1.662435 4 O pz
98 -1.527708 4 O px 69 -1.480154 3 C px
64 -1.446007 3 C s 130 -1.440505 5 O s
Vector 120 Occ=0.000000D+00 E= 2.504080D+00
MO Center= -2.8D-01, -3.8D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -2.363824 7 H s 97 2.193270 4 O s
83 -1.824674 3 C dxy 155 -1.655997 6 F s
58 1.640093 2 C dzz 42 1.468556 2 C pz
82 -1.394784 3 C dxx 84 -1.351926 3 C dxz
54 -1.283855 2 C dxy 64 -1.205588 3 C s
Vector 121 Occ=0.000000D+00 E= 2.548325D+00
MO Center= -3.5D-01, -3.4D-01, 1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.861737 5 O s 155 -2.086675 6 F s
10 -2.046533 1 F s 40 -2.011911 2 C px
43 1.876420 2 C s 129 1.664721 5 O pz
56 1.631883 2 C dyy 57 1.578032 2 C dyz
71 1.389411 3 C pz 35 1.312269 2 C s
Vector 122 Occ=0.000000D+00 E= 2.636588D+00
MO Center= -1.0D-01, -1.2D-01, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.022788 5 O s 86 1.833114 3 C dyz
10 -1.671991 1 F s 70 1.435210 3 C py
87 -1.430453 3 C dzz 43 1.401028 2 C s
35 1.393235 2 C s 42 -1.338184 2 C pz
53 1.233083 2 C dxx 130 -1.225833 5 O s
Vector 123 Occ=0.000000D+00 E= 2.678259D+00
MO Center= 3.3D-02, -4.5D-01, 5.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.098364 2 C s 176 -3.687521 7 H s
68 -2.886003 3 C s 43 -2.573584 2 C s
72 2.524351 3 C s 126 2.349261 5 O s
40 1.962648 2 C px 84 -1.690488 3 C dxz
186 -1.589794 8 H s 129 1.553502 5 O pz
Vector 124 Occ=0.000000D+00 E= 2.765197D+00
MO Center= 3.1D-01, -2.3D-01, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.178496 7 H s 35 -1.992331 2 C s
42 -1.635399 2 C pz 58 -1.642866 2 C dzz
84 -1.598900 3 C dxz 155 1.429021 6 F s
39 -1.343765 2 C s 182 -1.323888 7 H px
175 -1.217119 7 H s 86 -1.129007 3 C dyz
Vector 125 Occ=0.000000D+00 E= 2.809361D+00
MO Center= 3.1D-01, 1.7D-01, -8.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.349978 2 C s 68 -1.289593 3 C s
65 -1.250565 3 C px 66 1.164802 3 C py
126 0.958487 5 O s 69 0.844511 3 C px
61 0.800259 3 C px 71 -0.794800 3 C pz
53 0.775471 2 C dxx 97 0.773416 4 O s
Vector 126 Occ=0.000000D+00 E= 2.920663D+00
MO Center= 2.5D-01, -3.5D-03, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.293861 5 O s 97 3.299504 4 O s
72 2.027650 3 C s 68 -2.010975 3 C s
83 -1.836467 3 C dxy 130 -1.536295 5 O s
43 -1.452135 2 C s 10 1.319772 1 F s
64 -1.118388 3 C s 98 -1.109228 4 O px
Vector 127 Occ=0.000000D+00 E= 3.032303D+00
MO Center= 4.2D-01, 3.9D-01, -1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.263416 5 O s 97 -5.419270 4 O s
130 -3.955347 5 O s 143 -2.313055 5 O dyy
140 -2.278948 5 O dxx 145 -1.931999 5 O dzz
68 1.625791 3 C s 187 1.511218 8 H s
72 1.493570 3 C s 111 1.482654 4 O dxx
Vector 128 Occ=0.000000D+00 E= 3.076595D+00
MO Center= 1.1D+00, 1.0D+00, -3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.532849 4 O s 72 3.806561 3 C s
101 -2.847716 4 O s 43 -2.804052 2 C s
116 -2.447940 4 O dzz 111 -2.409257 4 O dxx
114 -2.415688 4 O dyy 39 -2.229707 2 C s
126 1.705252 5 O s 93 -1.493203 4 O s
Vector 129 Occ=0.000000D+00 E= 3.178920D+00
MO Center= 2.6D-01, -1.4D-02, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.511817 3 C s 155 -1.548068 6 F s
54 -1.328392 2 C dxy 41 1.298870 2 C py
72 1.175988 3 C s 14 1.169663 1 F s
39 -1.169034 2 C s 43 -1.155692 2 C s
80 1.119597 3 C dyz 86 -1.093618 3 C dyz
Vector 130 Occ=0.000000D+00 E= 3.206008D+00
MO Center= 2.1D-01, -6.8D-02, 3.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.705146 2 C s 176 2.495114 7 H s
35 -2.334786 2 C s 55 -1.690744 2 C dxz
10 1.592833 1 F s 126 1.437038 5 O s
58 -1.355340 2 C dzz 159 -1.343436 6 F s
56 -1.336374 2 C dyy 53 -1.072448 2 C dxx
Vector 131 Occ=0.000000D+00 E= 3.255632D+00
MO Center= 5.2D-01, 3.9D-01, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.116008 2 C s 126 -1.047278 5 O s
76 0.950946 3 C dxx 82 -0.908942 3 C dxx
79 -0.902861 3 C dyy 155 -0.604623 6 F s
83 -0.522721 3 C dxy 40 -0.512155 2 C px
177 0.511362 7 H s 42 -0.464811 2 C pz
Vector 132 Occ=0.000000D+00 E= 3.286328D+00
MO Center= 1.5D-01, -1.4D-01, 3.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.614172 2 C s 68 -2.729220 3 C s
42 -1.885118 2 C pz 176 1.795515 7 H s
54 1.785259 2 C dxy 55 -1.681646 2 C dxz
71 -1.482089 3 C pz 87 -1.250419 3 C dzz
35 -1.183513 2 C s 38 -1.122259 2 C pz
Vector 133 Occ=0.000000D+00 E= 3.340969D+00
MO Center= 2.3D-01, 3.0D-02, 1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.749836 3 C s 86 -2.019164 3 C dyz
126 2.003643 5 O s 72 1.585908 3 C s
58 -1.459436 2 C dzz 35 -1.385725 2 C s
130 -1.277894 5 O s 57 -1.266236 2 C dyz
84 -1.205391 3 C dxz 43 -1.192742 2 C s
Vector 134 Occ=0.000000D+00 E= 3.359730D+00
MO Center= 1.7D-01, -7.5D-02, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.396078 2 C px 126 -2.368454 5 O s
64 -1.684764 3 C s 176 -1.585428 7 H s
57 -1.380155 2 C dyz 85 -1.351281 3 C dyy
159 1.334904 6 F s 68 1.321936 3 C s
71 -1.280795 3 C pz 155 1.261354 6 F s
Vector 135 Occ=0.000000D+00 E= 3.418418D+00
MO Center= 1.8D-01, -5.2D-02, 2.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.538019 5 O s 97 -2.428242 4 O s
43 1.961324 2 C s 67 1.950203 3 C pz
84 -1.897900 3 C dxz 57 1.869044 2 C dyz
71 1.876248 3 C pz 83 1.719482 3 C dxy
72 -1.637971 3 C s 58 -1.473408 2 C dzz
Vector 136 Occ=0.000000D+00 E= 3.458334D+00
MO Center= 2.9D-01, 1.4D-01, 5.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.026721 3 C s 126 -2.602736 5 O s
72 -2.194460 3 C s 57 2.093758 2 C dyz
41 -1.979962 2 C py 43 1.962932 2 C s
176 1.902345 7 H s 40 -1.824452 2 C px
53 -1.692032 2 C dxx 87 1.545528 3 C dzz
Vector 137 Occ=0.000000D+00 E= 3.485629D+00
MO Center= 6.2D-02, -1.9D-01, 2.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.446028 5 O s 97 -3.353005 4 O s
69 2.026223 3 C px 186 -1.953628 8 H s
70 1.934901 3 C py 71 1.827162 3 C pz
129 1.741338 5 O pz 43 -1.502043 2 C s
58 1.346793 2 C dzz 53 -1.328152 2 C dxx
Vector 138 Occ=0.000000D+00 E= 3.553633D+00
MO Center= 8.9D-02, -1.5D-01, 3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.237706 7 H s 55 -2.964938 2 C dxz
155 -2.866240 6 F s 97 -2.834838 4 O s
68 2.816285 3 C s 40 -2.202246 2 C px
36 -2.167943 2 C px 39 2.155386 2 C s
42 -2.076932 2 C pz 41 1.680788 2 C py
Vector 139 Occ=0.000000D+00 E= 3.597941D+00
MO Center= 2.6D-01, 5.4D-02, -4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.295751 2 C s 72 -3.074774 3 C s
68 2.979839 3 C s 97 -2.255658 4 O s
10 1.882965 1 F s 54 -1.805212 2 C dxy
176 -1.743002 7 H s 39 -1.712153 2 C s
42 1.642730 2 C pz 84 1.303315 3 C dxz
Vector 140 Occ=0.000000D+00 E= 3.676542D+00
MO Center= -3.7D-01, -4.6D-01, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.752336 2 C s 43 1.181024 2 C s
189 -0.902851 8 H px 72 -0.845262 3 C s
42 -0.777005 2 C pz 190 0.741121 8 H py
155 0.731146 6 F s 10 -0.611060 1 F s
159 -0.592112 6 F s 193 -0.522295 8 H py
Vector 141 Occ=0.000000D+00 E= 3.732274D+00
MO Center= 3.9D-01, 1.7D-01, -4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.275395 1 F s 68 2.482265 3 C s
83 1.704551 3 C dxy 39 -1.378445 2 C s
77 -1.286071 3 C dxy 42 1.275274 2 C pz
155 -1.277962 6 F s 38 1.133610 2 C pz
12 1.094048 1 F py 112 1.067198 4 O dxy
Vector 142 Occ=0.000000D+00 E= 3.873363D+00
MO Center= -2.0D-01, -3.8D-01, 6.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.173859 6 F s 10 -3.057545 1 F s
72 -1.869524 3 C s 39 -1.725027 2 C s
43 1.568682 2 C s 174 -1.235326 6 F dzz
172 -1.169908 6 F dyy 41 -1.106665 2 C py
156 1.099724 6 F px 37 -1.043824 2 C py
Vector 143 Occ=0.000000D+00 E= 3.897401D+00
MO Center= 2.5D-01, -7.5D-01, 8.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.603345 1 F s 14 -2.264779 1 F s
41 -1.343171 2 C py 43 1.204652 2 C s
24 -1.127498 1 F dxx 29 -1.075872 1 F dzz
126 1.050111 5 O s 159 1.021116 6 F s
27 -0.994089 1 F dyy 180 -0.988207 7 H py
Vector 144 Occ=0.000000D+00 E= 3.933551D+00
MO Center= 2.9D-01, -5.0D-01, 6.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.667463 1 F s 72 1.333760 3 C s
41 1.308313 2 C py 43 -1.166734 2 C s
155 -1.024421 6 F s 24 -0.898107 1 F dxx
12 0.831100 1 F py 29 -0.831699 1 F dzz
40 0.793481 2 C px 37 0.736864 2 C py
Vector 145 Occ=0.000000D+00 E= 3.968958D+00
MO Center= -3.4D-01, -3.4D-01, 5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.001651 6 F s 10 4.836428 1 F s
39 -3.483342 2 C s 43 3.361365 2 C s
68 3.227632 3 C s 159 -1.988685 6 F s
72 -1.935122 3 C s 126 -1.856626 5 O s
97 1.717448 4 O s 42 1.658469 2 C pz
Vector 146 Occ=0.000000D+00 E= 4.057704D+00
MO Center= -4.2D-01, -3.1D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.931969 6 F s 187 2.123527 8 H s
10 1.847170 1 F s 130 -1.644684 5 O s
126 -1.037553 5 O s 43 0.961662 2 C s
71 -0.931333 3 C pz 40 0.913863 2 C px
68 0.907781 3 C s 141 0.908654 5 O dxy
Vector 147 Occ=0.000000D+00 E= 4.072331D+00
MO Center= -1.3D-01, -4.7D-01, -7.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.418394 2 C s 42 -2.017824 2 C pz
68 -1.992387 3 C s 97 -1.916022 4 O s
14 -1.632619 1 F s 70 1.442731 3 C py
87 1.166610 3 C dzz 69 1.139183 3 C px
126 1.131129 5 O s 191 -0.988810 8 H pz
Vector 148 Occ=0.000000D+00 E= 4.182240D+00
MO Center= -5.5D-01, -7.6D-01, 5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.492165 1 F s 68 -1.832914 3 C s
14 -1.687357 1 F s 37 -1.538690 2 C py
72 -1.421292 3 C s 43 1.390763 2 C s
27 -1.372446 1 F dyy 155 -1.340308 6 F s
24 -0.996458 1 F dxx 159 0.960952 6 F s
Vector 149 Occ=0.000000D+00 E= 4.205237D+00
MO Center= -2.0D-01, -3.1D-02, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.197158 2 C s 72 -2.075141 3 C s
68 -1.852695 3 C s 155 1.685523 6 F s
97 1.496477 4 O s 159 -1.447929 6 F s
38 1.350373 2 C pz 10 1.256765 1 F s
14 -1.222793 1 F s 36 -1.174731 2 C px
Vector 150 Occ=0.000000D+00 E= 4.748927D+00
MO Center= 3.3D-01, -5.1D-01, 1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.516328 2 C s 72 -2.428185 3 C s
177 -1.262797 7 H s 49 -1.080752 2 C dxz
39 -1.019129 2 C s 38 -0.923457 2 C pz
36 -0.899923 2 C px 68 0.897077 3 C s
181 -0.874149 7 H pz 58 0.832974 2 C dzz
Vector 151 Occ=0.000000D+00 E= 4.841549D+00
MO Center= 2.9D-01, 2.9D-01, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.100413 5 O px 124 -0.941775 5 O py
119 -0.891522 5 O px 127 -0.780638 5 O px
120 0.762054 5 O py 128 0.599846 5 O py
43 -0.576346 2 C s 176 0.432532 7 H s
42 -0.425480 2 C pz 177 0.412339 7 H s
Vector 152 Occ=0.000000D+00 E= 4.906258D+00
MO Center= 1.2D+00, 1.1D+00, -3.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.081873 4 O px 95 -1.014731 4 O py
90 -0.865994 4 O px 91 0.814692 4 O py
98 -0.767723 4 O px 99 0.663402 4 O py
123 0.417927 5 O px 102 0.408060 4 O px
73 -0.397535 3 C px 74 0.378105 3 C py
Vector 153 Occ=0.000000D+00 E= 5.043466D+00
MO Center= 1.3D+00, 1.2D+00, -2.1D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.828767 3 C pz 96 1.604443 4 O pz
126 1.518013 5 O s 39 -1.233884 2 C s
92 -1.217662 4 O pz 130 1.017427 5 O s
100 -0.960366 4 O pz 72 -0.831591 3 C s
84 -0.798479 3 C dxz 86 -0.650277 3 C dyz
Vector 154 Occ=0.000000D+00 E= 5.438984D+00
MO Center= 1.7D-01, 1.3D-01, -1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.610319 5 O pz 68 1.550840 3 C s
64 -1.209107 3 C s 121 -1.075535 5 O pz
186 -0.977508 8 H s 72 -0.972573 3 C s
84 -0.972160 3 C dxz 87 -0.908379 3 C dzz
97 0.864170 4 O s 67 0.841421 3 C pz
Vector 155 Occ=0.000000D+00 E= 5.794372D+00
MO Center= 3.7D-01, 3.1D-01, -1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.801060 3 C s 64 -1.386017 3 C s
124 1.154193 5 O py 123 1.060322 5 O px
186 1.060692 8 H s 141 -0.947507 5 O dxy
84 -0.847001 3 C dxz 86 -0.818467 3 C dyz
95 -0.808692 4 O py 94 -0.760552 4 O px
Vector 156 Occ=0.000000D+00 E= 6.155176D+00
MO Center= -6.9D-02, -1.8D-01, 9.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.337655 2 C s 43 1.213703 2 C s
65 1.157375 3 C px 66 1.104463 3 C py
83 1.038027 3 C dxy 94 0.940340 4 O px
95 0.928693 4 O py 64 0.916202 3 C s
7 -0.891640 1 F px 159 -0.894276 6 F s
Vector 157 Occ=0.000000D+00 E= 6.170923D+00
MO Center= -1.7D-01, -1.4D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.299298 2 C s 39 1.156306 2 C s
65 -1.151796 3 C px 66 -1.096499 3 C py
83 -1.020538 3 C dxy 95 -0.885892 4 O py
94 -0.858341 4 O px 67 -0.823955 3 C pz
112 0.816549 4 O dxy 14 -0.715603 1 F s
Vector 158 Occ=0.000000D+00 E= 6.202017D+00
MO Center= -9.7D-01, 3.6D-01, 1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.134496 2 C s 154 -1.271582 6 F pz
43 1.013775 2 C s 150 1.010826 6 F pz
158 0.955620 6 F pz 152 -0.838626 6 F px
178 -0.809835 7 H s 14 -0.774492 1 F s
46 0.676009 2 C pz 148 0.679078 6 F px
Vector 159 Occ=0.000000D+00 E= 6.208876D+00
MO Center= -8.3D-01, -4.5D-01, 7.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.975568 6 F py 7 0.922260 1 F px
149 0.777621 6 F py 3 -0.734767 1 F px
68 -0.669630 3 C s 157 0.661761 6 F py
11 -0.647224 1 F px 39 -0.616551 2 C s
152 -0.573782 6 F px 72 -0.555071 3 C s
Vector 160 Occ=0.000000D+00 E= 6.252518D+00
MO Center= -5.5D-01, -1.2D+00, 8.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.429805 1 F pz 72 -1.228678 3 C s
5 -1.127116 1 F pz 13 -0.986641 1 F pz
97 0.745555 4 O s 43 0.706613 2 C s
83 -0.645850 3 C dxy 187 0.641344 8 H s
46 -0.636375 2 C pz 17 0.543550 1 F pz
Vector 161 Occ=0.000000D+00 E= 6.369391D+00
MO Center= -7.2D-01, -4.8D-01, 6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.784905 2 C s 43 1.439970 2 C s
97 -1.033985 4 O s 68 -0.991409 3 C s
8 0.966831 1 F py 159 -0.900727 6 F s
14 -0.894389 1 F s 35 -0.892378 2 C s
70 0.856224 3 C py 69 0.844654 3 C px
Vector 162 Occ=0.000000D+00 E= 6.536688D+00
MO Center= -5.0D-01, -3.5D-01, 4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.005628 3 C s 8 0.976249 1 F py
43 0.875032 2 C s 83 0.801447 3 C dxy
4 -0.733612 1 F py 97 -0.703072 4 O s
152 -0.692974 6 F px 64 0.666603 3 C s
153 0.604386 6 F py 37 0.566454 2 C py
Vector 163 Occ=0.000000D+00 E= 6.626493D+00
MO Center= 9.2D-01, 9.1D-01, -4.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.127448 4 O dyz 107 1.115243 4 O dxz
39 -0.688055 2 C s 115 0.572593 4 O dyz
113 -0.563440 4 O dxz 134 0.469031 5 O dxx
155 0.454793 6 F s 137 -0.378498 5 O dyy
138 -0.364797 5 O dyz 136 0.338863 5 O dxz
Vector 164 Occ=0.000000D+00 E= 6.694397D+00
MO Center= 4.4D-01, 4.5D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.846505 5 O dxz 137 0.694341 5 O dyy
138 -0.628280 5 O dyz 134 -0.582140 5 O dxx
39 -0.546319 2 C s 105 -0.545605 4 O dxx
142 -0.540203 5 O dxz 143 -0.424298 5 O dyy
126 -0.401020 5 O s 70 -0.394986 3 C py
Vector 165 Occ=0.000000D+00 E= 6.710155D+00
MO Center= 1.2D+00, 1.1D+00, -3.2D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.339067 2 C s 110 0.935673 4 O dzz
106 0.723108 4 O dxy 69 -0.558012 3 C px
130 -0.547464 5 O s 108 -0.541141 4 O dyy
97 0.533611 4 O s 136 -0.527471 5 O dxz
35 -0.507197 2 C s 126 -0.490888 5 O s
Vector 166 Occ=0.000000D+00 E= 6.817744D+00
MO Center= 4.5D-01, 4.4D-01, -1.3D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.985104 5 O dyz 136 -0.885577 5 O dxz
39 0.725045 2 C s 107 0.721122 4 O dxz
144 -0.688387 5 O dyz 84 0.625445 3 C dxz
109 -0.626148 4 O dyz 134 -0.623900 5 O dxx
142 0.618283 5 O dxz 137 0.475588 5 O dyy
Vector 167 Occ=0.000000D+00 E= 6.934306D+00
MO Center= 1.1D+00, 1.1D+00, -4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -0.887242 4 O dyy 105 0.880846 4 O dxx
114 0.713728 4 O dyy 136 0.671300 5 O dxz
82 -0.653218 3 C dxx 111 -0.650590 4 O dxx
176 -0.598496 7 H s 142 -0.537026 5 O dxz
39 0.468076 2 C s 57 -0.418397 2 C dyz
Vector 168 Occ=0.000000D+00 E= 6.996666D+00
MO Center= 8.5D-01, 7.6D-01, -7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.174520 3 C dxy 97 -1.054534 4 O s
107 1.059567 4 O dxz 109 1.056771 4 O dyz
85 0.994276 3 C dyy 138 -0.939537 5 O dyz
113 -0.880570 4 O dxz 115 -0.882827 4 O dyz
144 0.827629 5 O dyz 39 0.738777 2 C s
Vector 169 Occ=0.000000D+00 E= 7.041479D+00
MO Center= 5.4D-01, 5.1D-01, -1.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.069365 5 O s 97 -2.381647 4 O s
129 1.479597 5 O pz 69 1.431924 3 C px
70 1.351977 3 C py 71 1.266386 3 C pz
186 -1.130035 8 H s 135 -1.108618 5 O dxy
101 -1.083734 4 O s 106 1.015756 4 O dxy
Vector 170 Occ=0.000000D+00 E= 7.135268D+00
MO Center= 9.0D-01, 8.4D-01, -7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.666434 4 O s 126 3.570634 5 O s
72 2.499226 3 C s 43 -2.393190 2 C s
87 -1.641035 3 C dzz 130 -1.636902 5 O s
186 -1.609701 8 H s 82 -1.597335 3 C dxx
68 1.574765 3 C s 85 -1.564354 3 C dyy
Vector 171 Occ=0.000000D+00 E= 7.217570D+00
MO Center= 4.9D-01, 4.7D-01, -1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.499400 2 C s 97 -2.431972 4 O s
87 1.701672 3 C dzz 126 -1.374466 5 O s
142 -1.229133 5 O dxz 35 -1.210105 2 C s
68 -1.204143 3 C s 127 -1.187711 5 O px
128 -1.183391 5 O py 64 1.152402 3 C s
Vector 172 Occ=0.000000D+00 E= 7.303010D+00
MO Center= 4.1D-01, 4.0D-01, -1.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.544715 3 C dyz 186 -1.495147 8 H s
84 1.439807 3 C dxz 135 -1.334092 5 O dxy
141 1.328600 5 O dxy 126 1.164939 5 O s
145 -0.937801 5 O dzz 113 0.750135 4 O dxz
139 0.706091 5 O dzz 128 -0.701197 5 O py
Vector 173 Occ=0.000000D+00 E= 8.572752D+00
MO Center= -1.0D-01, -4.0D-01, 7.1D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.390701 2 C s 35 5.483773 2 C s
47 -3.118092 2 C dxx 52 -3.125194 2 C dzz
50 -3.099977 2 C dyy 58 -3.049088 2 C dzz
53 -3.029447 2 C dxx 56 -2.952509 2 C dyy
31 -1.763490 2 C s 68 -1.656344 3 C s
Vector 174 Occ=0.000000D+00 E= 8.680224D+00
MO Center= 5.5D-01, 4.2D-01, -3.7D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.716576 3 C s 64 5.686242 3 C s
76 -3.069842 3 C dxx 79 -3.076184 3 C dyy
81 -3.050895 3 C dzz 82 -2.872417 3 C dxx
85 -2.837226 3 C dyy 87 -2.760421 3 C dzz
60 -1.727692 3 C s 130 -1.441245 5 O s
Vector 175 Occ=0.000000D+00 E= 8.859408D+00
MO Center= -8.6D-01, -5.9D-01, 7.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.872721 1 F dxz 167 -0.710966 6 F dyz
97 -0.657944 4 O s 165 -0.560865 6 F dxz
126 0.548500 5 O s 166 0.549267 6 F dyy
19 -0.542903 1 F dxy 22 -0.495960 1 F dyz
168 -0.467925 6 F dzz 26 -0.418037 1 F dxz
Vector 176 Occ=0.000000D+00 E= 8.910938D+00
MO Center= -9.0D-01, -3.8D-01, 8.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.909210 6 F dyz 164 0.734668 6 F dxy
20 0.583367 1 F dxz 22 -0.523544 1 F dyz
18 -0.505162 1 F dxx 163 0.481610 6 F dxx
64 0.452736 3 C s 168 -0.453267 6 F dzz
173 -0.441153 6 F dyz 23 0.422407 1 F dzz
Vector 177 Occ=0.000000D+00 E= 8.965883D+00
MO Center= -8.6D-01, -5.3D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.089811 1 F dxz 176 -0.866694 7 H s
164 -0.835346 6 F dxy 55 0.621016 2 C dxz
68 0.620323 3 C s 165 0.569221 6 F dxz
26 -0.563493 1 F dxz 97 0.565719 4 O s
168 0.511595 6 F dzz 64 0.505973 3 C s
Vector 178 Occ=0.000000D+00 E= 8.978700D+00
MO Center= -7.8D-01, -8.6D-01, 5.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.996122 3 C s 167 0.887892 6 F dyz
18 0.778228 1 F dxx 165 0.697179 6 F dxz
23 -0.654564 1 F dzz 126 0.590150 5 O s
39 0.564041 2 C s 20 0.537252 1 F dxz
173 -0.465501 6 F dyz 24 -0.420755 1 F dxx
Vector 179 Occ=0.000000D+00 E= 8.993160D+00
MO Center= -8.5D-01, -6.0D-01, 7.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.900478 1 F dxy 22 -0.767206 1 F dyz
163 -0.706775 6 F dxx 126 -0.522588 5 O s
72 -0.514048 3 C s 68 -0.509555 3 C s
166 0.506145 6 F dyy 25 -0.488296 1 F dxy
167 0.483532 6 F dyz 20 0.423113 1 F dxz
Vector 180 Occ=0.000000D+00 E= 9.150157D+00
MO Center= -8.8D-01, -3.8D-01, 8.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.794599 2 C s 22 0.764138 1 F dyz
68 0.696441 3 C s 165 0.679146 6 F dxz
64 0.653314 3 C s 168 -0.653718 6 F dzz
164 -0.549961 6 F dxy 42 0.526243 2 C pz
21 -0.514543 1 F dyy 166 0.488599 6 F dyy
Vector 181 Occ=0.000000D+00 E= 9.205539D+00
MO Center= -8.2D-01, -7.0D-01, 6.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.049892 6 F dxz 20 -0.829519 1 F dxz
22 -0.751869 1 F dyz 171 -0.675622 6 F dxz
164 -0.665352 6 F dxy 21 0.573836 1 F dyy
26 0.533517 1 F dxz 58 0.529564 2 C dzz
56 -0.523103 2 C dyy 57 0.487634 2 C dyz
Vector 182 Occ=0.000000D+00 E= 9.355077D+00
MO Center= -8.3D-01, -5.8D-01, 7.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351132 2 C s 19 -1.106399 1 F dxy
58 -1.025888 2 C dzz 64 0.784874 3 C s
25 0.774191 1 F dxy 167 0.714130 6 F dyz
56 -0.689883 2 C dyy 163 -0.640244 6 F dxx
22 0.594716 1 F dyz 126 0.596309 5 O s
Vector 183 Occ=0.000000D+00 E= 9.589160D+00
MO Center= -8.9D-01, -4.7D-01, 8.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.706591 6 F s 10 -1.524323 1 F s
68 -1.151756 3 C s 164 1.059703 6 F dxy
41 -1.041037 2 C py 170 -0.926905 6 F dxy
37 -0.916308 2 C py 19 0.860582 1 F dxy
165 0.822917 6 F dxz 54 0.792648 2 C dxy
Vector 184 Occ=0.000000D+00 E= 9.597240D+00
MO Center= -8.0D-01, -6.8D-01, 6.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.873367 2 C s 10 1.834609 1 F s
155 1.577687 6 F s 53 -1.541810 2 C dxx
56 -1.511450 2 C dyy 58 -1.195321 2 C dzz
12 0.911823 1 F py 22 -0.901765 1 F dyz
43 -0.905052 2 C s 164 0.873201 6 F dxy
Vector 185 Occ=0.000000D+00 E= 1.742504D+01
MO Center= 4.8D-01, 4.7D-01, -1.3D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.755772 5 O s 126 4.682245 5 O s
93 3.996646 4 O s 97 3.084576 4 O s
134 -2.837451 5 O dxx 137 -2.836890 5 O dyy
139 -2.845611 5 O dzz 72 2.382786 3 C s
145 -2.270779 5 O dzz 140 -2.253736 5 O dxx
Vector 186 Occ=0.000000D+00 E= 1.760350D+01
MO Center= 1.1D+00, 1.0D+00, -5.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.556707 4 O s 97 5.968987 4 O s
122 -3.894852 5 O s 126 -3.574887 5 O s
105 -2.849444 4 O dxx 108 -2.848901 4 O dyy
110 -2.845800 4 O dzz 116 -2.386812 4 O dzz
111 -2.341167 4 O dxx 114 -2.340941 4 O dyy
Vector 187 Occ=0.000000D+00 E= 2.270388D+01
MO Center= -9.1D-01, -4.0D-01, 8.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 6.566559 6 F s 6 -5.352661 1 F s
155 4.159798 6 F s 10 -3.387865 1 F s
163 -2.599274 6 F dxx 166 -2.605787 6 F dyy
168 -2.601606 6 F dzz 18 2.118967 1 F dxx
21 2.122417 1 F dyy 23 2.122630 1 F dzz
Vector 188 Occ=0.000000D+00 E= 2.291462D+01
MO Center= -8.3D-01, -7.8D-01, 6.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.536936 1 F s 151 5.336415 6 F s
10 4.608612 1 F s 43 3.785532 2 C s
155 3.728086 6 F s 18 -2.616407 1 F dxx
21 -2.609910 1 F dyy 23 -2.615411 1 F dzz
72 -2.226478 3 C s 27 -2.179976 1 F dyy
Vector 189 Occ=0.000000D+00 E= 3.502258D+01
MO Center= 3.3D-01, 1.2D-01, 2.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.730550 3 C s 39 7.498692 2 C s
64 4.514801 3 C s 60 -3.552532 3 C s
35 3.236023 2 C s 31 -2.869254 2 C s
82 -2.298229 3 C dxx 85 -2.289399 3 C dyy
87 -2.272837 3 C dzz 58 -2.179399 2 C dzz
Vector 190 Occ=0.000000D+00 E= 3.542481D+01
MO Center= 1.9D-01, -6.0D-02, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.374545 2 C s 68 -8.195703 3 C s
31 -3.591382 2 C s 35 3.318558 2 C s
58 -2.996719 2 C dzz 53 -2.981713 2 C dxx
56 -2.951039 2 C dyy 60 2.880341 3 C s
64 -2.675153 3 C s 87 2.423816 3 C dzz
Vector 191 Occ=0.000000D+00 E= 6.635753D+01
MO Center= 6.2D-01, 5.9D-01, -1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.314892 5 O s 126 4.137881 5 O s
97 3.716033 4 O s 118 -3.423618 5 O s
93 3.249653 4 O s 72 2.686790 3 C s
89 -2.629673 4 O s 117 2.146432 5 O s
130 -2.017552 5 O s 145 -1.889618 5 O dzz
Vector 192 Occ=0.000000D+00 E= 6.676839D+01
MO Center= 9.4D-01, 8.8D-01, -7.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.593361 4 O s 93 4.132342 4 O s
126 -4.152426 5 O s 89 -3.448948 4 O s
122 -3.204436 5 O s 118 2.654597 5 O s
88 2.151525 4 O s 116 -2.013036 4 O dzz
111 -1.988562 4 O dxx 114 -1.987552 4 O dyy
Vector 193 Occ=0.000000D+00 E= 8.427074D+01
MO Center= -9.2D-01, -3.7D-01, 8.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.078160 6 F s 155 3.579395 6 F s
147 -3.281272 6 F s 6 -3.223494 1 F s
10 -2.813833 1 F s 2 2.593542 1 F s
146 2.159977 6 F s 1 -1.707230 1 F s
169 -1.645660 6 F dxx 172 -1.635771 6 F dyy
Vector 194 Occ=0.000000D+00 E= 8.495133D+01
MO Center= -8.2D-01, -8.1D-01, 6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.125915 1 F s 10 4.067361 1 F s
43 3.553340 2 C s 2 -3.320241 1 F s
151 3.269080 6 F s 155 3.198547 6 F s
147 -2.624421 6 F s 1 2.168256 1 F s
72 -2.101745 3 C s 24 -1.714438 1 F dxx
center of mass
--------------
x = -0.03784290 y = 0.00514066 z = 0.02552502
moments of inertia (a.u.)
------------------
602.638166027422 -158.805915921157 135.591838887514
-158.805915921157 559.112260788119 36.715414766321
135.591838887514 36.715414766321 519.043112627098
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 -0.326195 -0.153978 -0.153978 -0.018239
1 0 1 0 -0.929785 -0.558609 -0.558609 0.187433
1 0 0 1 0.065954 0.190186 0.190186 -0.314419
2 2 0 0 -26.433730 -71.872090 -71.872090 117.310449
2 1 1 0 -2.382330 -40.190503 -40.190503 77.998677
2 1 0 1 2.555740 32.326238 32.326238 -62.096735
2 0 2 0 -26.636260 -82.144622 -82.144622 137.652984
2 0 1 1 0.781108 9.768359 9.768359 -18.755609
2 0 0 2 -23.850000 -95.080723 -95.080723 166.311446
Saving state for dft with suffix hess
/anfhome/eric.bylaska/Work/SNWC/arrows-183691/dft-pbe-183691.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 37.0 date: Thu Apr 11 19:55:05 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 38.2
Time prior to 1st pass: 38.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753158086 -6.75D+02 3.96D-05 4.21D-05 38.4
d= 0,ls=0.0,diis 2 -427.2753225487 -6.74D-06 6.26D-06 3.04D-06 38.7
d= 0,ls=0.0,diis 3 -427.2753223379 2.11D-07 4.69D-06 5.71D-06 39.0
Total DFT energy = -427.275322337943
One electron energy = -1080.328970453556
Coulomb energy = 454.816574238286
Exchange-Corr. energy = -49.201388366722
Nuclear repulsion energy = 247.438462244049
Numeric. integr. density = 47.999996519778
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.237688 -2.896076 0.342376 0.001069 0.000922 0.000353
2 C -0.144984 -0.728760 1.325483 0.000000 0.000000 0.000000
3 C 1.089841 0.837419 -0.804104 0.000000 0.000000 0.000000
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 39.5 date: Thu Apr 11 19:55:08 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 39.7
Time prior to 1st pass: 39.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753165942 -6.75D+02 3.96D-05 4.20D-05 40.0
d= 0,ls=0.0,diis 2 -427.2753232622 -6.67D-06 7.21D-06 3.80D-06 40.2
d= 0,ls=0.0,diis 3 -427.2753229494 3.13D-07 5.52D-06 7.71D-06 40.6
Total DFT energy = -427.275322949394
One electron energy = -1080.102087476011
Coulomb energy = 454.710633204446
Exchange-Corr. energy = -49.200723125028
Nuclear repulsion energy = 247.316854447199
Numeric. integr. density = 47.999997191593
Total iterative time = 0.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.257688 -2.896076 0.342376 -0.000998 -0.000860 -0.000308
2 C -0.144984 -0.728760 1.325483 0.000000 0.000000 0.000000
3 C 1.089841 0.837419 -0.804104 0.000000 0.000000 0.000000
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 41.0 date: Thu Apr 11 19:55:09 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 41.2
Time prior to 1st pass: 41.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753062961 -6.75D+02 4.48D-05 8.31D-05 41.5
d= 0,ls=0.0,diis 2 -427.2753157630 -9.47D-06 1.21D-05 1.14D-05 41.7
d= 0,ls=0.0,diis 3 -427.2753149825 7.81D-07 9.48D-06 2.03D-05 42.3
Total DFT energy = -427.275314982510
One electron energy = -1080.531570967721
Coulomb energy = 454.918675874450
Exchange-Corr. energy = -49.202809171367
Nuclear repulsion energy = 247.540389282129
Numeric. integr. density = 47.999996567557
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.886076 0.342376 0.000934 0.002336 0.000773
2 C -0.144984 -0.728760 1.325483 0.000000 0.000000 0.000000
3 C 1.089841 0.837419 -0.804104 0.000000 0.000000 0.000000
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 42.7 date: Thu Apr 11 19:55:11 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 43.1
Time prior to 1st pass: 43.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753070203 -6.74D+02 4.45D-05 8.20D-05 43.4
d= 0,ls=0.0,diis 2 -427.2753163567 -9.34D-06 1.21D-05 1.19D-05 43.7
d= 0,ls=0.0,diis 3 -427.2753156105 7.46D-07 9.33D-06 2.05D-05 44.0
Total DFT energy = -427.275315610453
One electron energy = -1079.901002111838
Coulomb energy = 454.609266170684
Exchange-Corr. energy = -49.199333004815
Nuclear repulsion energy = 247.215753335516
Numeric. integr. density = 47.999997043822
Total iterative time = 0.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.906076 0.342376 -0.000838 -0.002237 -0.000709
2 C -0.144984 -0.728760 1.325483 0.000000 0.000000 0.000000
3 C 1.089841 0.837419 -0.804104 0.000000 0.000000 0.000000
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 44.3 date: Thu Apr 11 19:55:13 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 44.5
Time prior to 1st pass: 44.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753170297 -6.75D+02 4.69D-05 3.91D-05 44.8
d= 0,ls=0.0,diis 2 -427.2753233538 -6.32D-06 5.22D-06 1.59D-06 45.1
d= 0,ls=0.0,diis 3 -427.2753232307 1.23D-07 4.27D-06 2.81D-06 45.4
Total DFT energy = -427.275323230743
One electron energy = -1080.256646825524
Coulomb energy = 454.783359356234
Exchange-Corr. energy = -49.202017568755
Nuclear repulsion energy = 247.399981807302
Numeric. integr. density = 47.999996564873
Total iterative time = 0.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.352376 0.000372 0.000783 0.000942
2 C -0.144984 -0.728760 1.325483 0.000000 0.000000 0.000000
3 C 1.089841 0.837419 -0.804104 0.000000 0.000000 0.000000
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 45.9 date: Thu Apr 11 19:55:14 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 46.1
Time prior to 1st pass: 46.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753174811 -6.75D+02 4.67D-05 3.89D-05 46.3
d= 0,ls=0.0,diis 2 -427.2753237603 -6.28D-06 6.04D-06 1.82D-06 46.7
d= 0,ls=0.0,diis 3 -427.2753235036 2.57D-07 5.46D-06 4.49D-06 46.9
Total DFT energy = -427.275323503626
One electron energy = -1080.174802214301
Coulomb energy = 454.744192675460
Exchange-Corr. energy = -49.200129914417
Nuclear repulsion energy = 247.355415949632
Numeric. integr. density = 47.999997161557
Total iterative time = 0.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.332376 -0.000295 -0.000715 -0.000901
2 C -0.144984 -0.728760 1.325483 0.000000 0.000000 0.000000
3 C 1.089841 0.837419 -0.804104 0.000000 0.000000 0.000000
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 47.3 date: Thu Apr 11 19:55:15 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 47.6
Time prior to 1st pass: 47.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752793962 -6.75D+02 9.27D-05 1.63D-04 47.9
d= 0,ls=0.0,diis 2 -427.2752997553 -2.04D-05 2.19D-05 3.35D-05 48.2
d= 0,ls=0.0,diis 3 -427.2752969894 2.77D-06 1.51D-05 6.76D-05 48.4
d= 0,ls=0.0,diis 4 -427.2753020802 -5.09D-06 4.57D-06 1.92D-06 48.6
d= 0,ls=0.0,diis 5 -427.2753021758 -9.57D-08 1.96D-06 8.66D-07 48.8
Total DFT energy = -427.275302175807
One electron energy = -1080.124742959256
Coulomb energy = 454.720425235089
Exchange-Corr. energy = -49.200120395497
Nuclear repulsion energy = 247.329135943857
Numeric. integr. density = 47.999997340888
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 -0.001047 -0.000668 -0.000354
2 C -0.134984 -0.728760 1.325483 0.005171 -0.000265 0.000814
3 C 1.089841 0.837419 -0.804104 0.000000 0.000000 0.000000
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 49.3 date: Thu Apr 11 19:55:17 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 49.5
Time prior to 1st pass: 49.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752796123 -6.75D+02 9.24D-05 1.63D-04 49.7
d= 0,ls=0.0,diis 2 -427.2753002783 -2.07D-05 2.18D-05 3.06D-05 50.0
d= 0,ls=0.0,diis 3 -427.2752974059 2.87D-06 1.52D-05 6.57D-05 50.3
d= 0,ls=0.0,diis 4 -427.2753023162 -4.91D-06 4.79D-06 2.56D-06 50.5
d= 0,ls=0.0,diis 5 -427.2753024761 -1.60D-07 2.02D-06 8.16D-07 50.7
Total DFT energy = -427.275302476066
One electron energy = -1080.305991382368
Coulomb energy = 454.806158827457
Exchange-Corr. energy = -49.201904488869
Nuclear repulsion energy = 247.426434567713
Numeric. integr. density = 47.999996393011
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.001122 0.000730 0.000396
2 C -0.154984 -0.728760 1.325483 -0.005173 0.000029 -0.000898
3 C 1.089841 0.837419 -0.804104 0.000000 0.000000 0.000000
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 51.2 date: Thu Apr 11 19:55:19 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 51.9
Time prior to 1st pass: 51.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752856846 -6.75D+02 1.09D-04 1.80D-04 52.1
d= 0,ls=0.0,diis 2 -427.2753072628 -2.16D-05 2.40D-05 4.41D-05 52.4
d= 0,ls=0.0,diis 3 -427.2753043340 2.93D-06 1.87D-05 7.59D-05 52.6
d= 0,ls=0.0,diis 4 -427.2753098642 -5.53D-06 5.23D-06 3.73D-06 52.9
d= 0,ls=0.0,diis 5 -427.2753101211 -2.57D-07 2.26D-06 9.39D-07 53.0
Total DFT energy = -427.275310121128
One electron energy = -1080.253280136803
Coulomb energy = 454.781990355711
Exchange-Corr. energy = -49.200957845817
Nuclear repulsion energy = 247.396937505782
Numeric. integr. density = 47.999996591606
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 -0.000541 -0.001364 -0.000251
2 C -0.144984 -0.718760 1.325483 -0.000155 0.003721 -0.000614
3 C 1.089841 0.837419 -0.804104 0.000000 0.000000 0.000000
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 53.4 date: Thu Apr 11 19:55:22 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 53.6
Time prior to 1st pass: 53.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752832394 -6.75D+02 1.08D-04 1.81D-04 53.9
d= 0,ls=0.0,diis 2 -427.2753048513 -2.16D-05 2.43D-05 4.40D-05 54.1
d= 0,ls=0.0,diis 3 -427.2753017484 3.10D-06 1.90D-05 7.76D-05 54.4
d= 0,ls=0.0,diis 4 -427.2753073989 -5.65D-06 5.52D-06 4.32D-06 54.6
d= 0,ls=0.0,diis 5 -427.2753077136 -3.15D-07 2.35D-06 9.06D-07 54.7
Total DFT energy = -427.275307713635
One electron energy = -1080.177820642347
Coulomb energy = 454.744693406629
Exchange-Corr. energy = -49.201041424662
Nuclear repulsion energy = 247.358860946745
Numeric. integr. density = 47.999997096357
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000637 0.001463 0.000310
2 C -0.144984 -0.738760 1.325483 0.000135 -0.003991 0.000454
3 C 1.089841 0.837419 -0.804104 0.000000 0.000000 0.000000
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 55.1 date: Thu Apr 11 19:55:23 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 55.3
Time prior to 1st pass: 55.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752816499 -6.75D+02 9.25D-05 1.45D-04 55.5
d= 0,ls=0.0,diis 2 -427.2753013960 -1.97D-05 1.88D-05 1.97D-05 55.8
d= 0,ls=0.0,diis 3 -427.2752990810 2.31D-06 1.43D-05 4.74D-05 56.0
d= 0,ls=0.0,diis 4 -427.2753026291 -3.55D-06 4.77D-06 2.69D-06 56.2
d= 0,ls=0.0,diis 5 -427.2753028204 -1.91D-07 1.89D-06 7.18D-07 56.4
Total DFT energy = -427.275302820407
One electron energy = -1080.120913399102
Coulomb energy = 454.718524933248
Exchange-Corr. energy = -49.201078754714
Nuclear repulsion energy = 247.328164400161
Numeric. integr. density = 47.999996880241
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 -0.000246 -0.000266 -0.000824
2 C -0.144984 -0.728760 1.335483 0.000883 -0.000655 0.005154
3 C 1.089841 0.837419 -0.804104 0.000000 0.000000 0.000000
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 56.8 date: Thu Apr 11 19:55:25 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 57.0
Time prior to 1st pass: 57.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752801692 -6.75D+02 9.26D-05 1.45D-04 57.2
d= 0,ls=0.0,diis 2 -427.2752999134 -1.97D-05 1.89D-05 2.03D-05 57.4
d= 0,ls=0.0,diis 3 -427.2752977394 2.17D-06 1.38D-05 4.66D-05 57.7
d= 0,ls=0.0,diis 4 -427.2753012382 -3.50D-06 4.61D-06 2.17D-06 57.9
d= 0,ls=0.0,diis 5 -427.2753013797 -1.41D-07 1.95D-06 7.31D-07 58.1
Total DFT energy = -427.275301379658
One electron energy = -1080.309605976704
Coulomb energy = 454.807897253935
Exchange-Corr. energy = -49.200916345998
Nuclear repulsion energy = 247.427323689109
Numeric. integr. density = 47.999996842995
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000319 0.000322 0.000863
2 C -0.144984 -0.728760 1.315483 -0.000821 0.000416 -0.005288
3 C 1.089841 0.837419 -0.804104 0.000000 0.000000 0.000000
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 58.5 date: Thu Apr 11 19:55:27 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 58.6
Time prior to 1st pass: 58.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752721271 -6.75D+02 1.01D-04 2.14D-04 58.9
d= 0,ls=0.0,diis 2 -427.2752944566 -2.23D-05 4.03D-05 7.25D-05 59.1
d= 0,ls=0.0,diis 3 -427.2752813438 1.31D-05 3.27D-05 2.01D-04 59.3
d= 0,ls=0.0,diis 4 -427.2752997694 -1.84D-05 5.53D-06 4.83D-06 59.5
d= 0,ls=0.0,diis 5 -427.2753002356 -4.66D-07 1.48D-06 3.99D-07 59.6
Total DFT energy = -427.275300235563
One electron energy = -1080.192872770627
Coulomb energy = 454.754707972046
Exchange-Corr. energy = -49.202487055057
Nuclear repulsion energy = 247.365351618075
Numeric. integr. density = 47.999996794897
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 -0.000035 -0.000171 0.000045
2 C -0.144984 -0.728760 1.325483 -0.000735 -0.000048 0.000004
3 C 1.099841 0.837419 -0.804104 0.005666 0.003867 0.001003
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 60.0 date: Thu Apr 11 19:55:28 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 60.2
Time prior to 1st pass: 60.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752716070 -6.75D+02 1.02D-04 2.12D-04 60.4
d= 0,ls=0.0,diis 2 -427.2752938567 -2.22D-05 4.05D-05 7.16D-05 60.7
d= 0,ls=0.0,diis 3 -427.2752804570 1.34D-05 3.29D-05 2.03D-04 60.9
d= 0,ls=0.0,diis 4 -427.2752990911 -1.86D-05 5.74D-06 5.00D-06 61.1
d= 0,ls=0.0,diis 5 -427.2752995672 -4.76D-07 1.66D-06 5.14D-07 61.3
Total DFT energy = -427.275299567157
One electron energy = -1080.237650611739
Coulomb energy = 454.771657727075
Exchange-Corr. energy = -49.199477368841
Nuclear repulsion energy = 247.390170686347
Numeric. integr. density = 47.999996974382
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000105 0.000222 -0.000009
2 C -0.144984 -0.728760 1.325483 0.000756 -0.000187 -0.000142
3 C 1.079841 0.837419 -0.804104 -0.005687 -0.003616 -0.000909
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 61.7 date: Thu Apr 11 19:55:30 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 61.9
Time prior to 1st pass: 61.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752694678 -6.75D+02 9.93D-05 2.15D-04 62.1
d= 0,ls=0.0,diis 2 -427.2752909686 -2.15D-05 4.34D-05 8.28D-05 62.3
d= 0,ls=0.0,diis 3 -427.2752768019 1.42D-05 3.38D-05 2.22D-04 62.6
d= 0,ls=0.0,diis 4 -427.2752973039 -2.05D-05 5.14D-06 4.18D-06 62.8
d= 0,ls=0.0,diis 5 -427.2752977038 -4.00D-07 1.43D-06 3.36D-07 63.1
Total DFT energy = -427.275297703848
One electron energy = -1080.219370555803
Coulomb energy = 454.768947704995
Exchange-Corr. energy = -49.202818752148
Nuclear repulsion energy = 247.377943899107
Numeric. integr. density = 47.999997156850
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 -0.000166 -0.000247 0.000078
2 C -0.144984 -0.728760 1.325483 -0.000026 -0.000907 0.000358
3 C 1.089841 0.847419 -0.804104 0.003747 0.006048 0.000621
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 63.5 date: Thu Apr 11 19:55:32 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 64.4
Time prior to 1st pass: 64.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752713852 -6.75D+02 1.00D-04 2.13D-04 64.7
d= 0,ls=0.0,diis 2 -427.2752927709 -2.14D-05 4.36D-05 8.22D-05 64.9
d= 0,ls=0.0,diis 3 -427.2752781990 1.46D-05 3.40D-05 2.26D-04 65.2
d= 0,ls=0.0,diis 4 -427.2752990663 -2.09D-05 5.27D-06 4.37D-06 65.4
d= 0,ls=0.0,diis 5 -427.2752994760 -4.10D-07 1.54D-06 4.53D-07 65.8
Total DFT energy = -427.275299475979
One electron energy = -1080.211217452563
Coulomb energy = 454.757483001133
Exchange-Corr. energy = -49.199149688966
Nuclear repulsion energy = 247.377584664417
Numeric. integr. density = 47.999996618797
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000239 0.000301 -0.000043
2 C -0.144984 -0.728760 1.325483 0.000053 0.000666 -0.000501
3 C 1.089841 0.827419 -0.804104 -0.003735 -0.005824 -0.000515
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 66.3 date: Thu Apr 11 19:55:34 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 66.8
Time prior to 1st pass: 66.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752714478 -6.75D+02 8.70D-05 2.19D-04 67.1
d= 0,ls=0.0,diis 2 -427.2752978905 -2.64D-05 3.07D-05 4.75D-05 67.3
d= 0,ls=0.0,diis 3 -427.2752916654 6.23D-06 2.49D-05 1.11D-04 67.7
d= 0,ls=0.0,diis 4 -427.2753008117 -9.15D-06 7.04D-06 7.70D-06 67.9
d= 0,ls=0.0,diis 5 -427.2753015338 -7.22D-07 2.42D-06 8.49D-07 68.1
Total DFT energy = -427.275301533825
One electron energy = -1080.228634545432
Coulomb energy = 454.768060423163
Exchange-Corr. energy = -49.200391266783
Nuclear repulsion energy = 247.385663855227
Numeric. integr. density = 47.999996549385
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 -0.000155 -0.000227 0.000017
2 C -0.144984 -0.728760 1.325483 0.000342 0.000477 -0.001360
3 C 1.089841 0.837419 -0.794104 0.000875 0.000610 0.005279
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 68.6 date: Thu Apr 11 19:55:37 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 68.7
Time prior to 1st pass: 68.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752718451 -6.75D+02 8.68D-05 2.20D-04 69.0
d= 0,ls=0.0,diis 2 -427.2752986540 -2.68D-05 2.97D-05 4.39D-05 69.2
d= 0,ls=0.0,diis 3 -427.2752926980 5.96D-06 2.43D-05 1.05D-04 69.4
d= 0,ls=0.0,diis 4 -427.2753012804 -8.58D-06 7.10D-06 7.64D-06 69.6
d= 0,ls=0.0,diis 5 -427.2753019945 -7.14D-07 2.31D-06 8.81D-07 69.8
Total DFT energy = -427.275301994493
One electron energy = -1080.202552867922
Coulomb energy = 454.758734173341
Exchange-Corr. energy = -49.201625638985
Nuclear repulsion energy = 247.370142339073
Numeric. integr. density = 47.999997234548
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000224 0.000276 0.000020
2 C -0.144984 -0.728760 1.325483 -0.000308 -0.000702 0.001208
3 C 1.089841 0.837419 -0.814104 -0.001016 -0.000501 -0.005299
4 O 2.650557 2.426301 -0.329501 0.000000 0.000000 0.000000
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 70.3 date: Thu Apr 11 19:55:39 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 71.0
Time prior to 1st pass: 71.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752907353 -6.75D+02 5.37D-05 1.39D-04 71.2
d= 0,ls=0.0,diis 2 -427.2753045914 -1.39D-05 2.77D-05 3.39D-05 71.5
d= 0,ls=0.0,diis 3 -427.2752992856 5.31D-06 2.29D-05 8.53D-05 71.8
d= 0,ls=0.0,diis 4 -427.2753067384 -7.45D-06 5.62D-06 6.07D-06 72.1
d= 0,ls=0.0,diis 5 -427.2753073350 -5.97D-07 1.44D-06 1.90D-07 72.4
Total DFT energy = -427.275307335047
One electron energy = -1079.960735721208
Coulomb energy = 454.632909695621
Exchange-Corr. energy = -49.197606807964
Nuclear repulsion energy = 247.250125498503
Numeric. integr. density = 47.999997221848
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 -0.000003 -0.000045 0.000067
2 C -0.144984 -0.728760 1.325483 -0.000082 -0.000418 -0.000116
3 C 1.089841 0.837419 -0.804104 -0.003800 -0.003080 -0.000661
4 O 2.660557 2.426301 -0.329501 0.004116 0.003742 0.001116
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 72.8 date: Thu Apr 11 19:55:41 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 73.0
Time prior to 1st pass: 73.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752917335 -6.75D+02 5.38D-05 1.41D-04 73.2
d= 0,ls=0.0,diis 2 -427.2753056007 -1.39D-05 2.81D-05 3.56D-05 73.5
d= 0,ls=0.0,diis 3 -427.2753002970 5.30D-06 2.30D-05 8.68D-05 73.8
d= 0,ls=0.0,diis 4 -427.2753079035 -7.61D-06 5.60D-06 5.99D-06 74.0
d= 0,ls=0.0,diis 5 -427.2753084895 -5.86D-07 1.38D-06 2.05D-07 74.2
Total DFT energy = -427.275308489479
One electron energy = -1080.470383709904
Coulomb energy = 454.893749802697
Exchange-Corr. energy = -49.204372568821
Nuclear repulsion energy = 247.505697986550
Numeric. integr. density = 47.999996526367
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000071 0.000094 -0.000030
2 C -0.144984 -0.728760 1.325483 0.000102 0.000178 -0.000017
3 C 1.089841 0.837419 -0.804104 0.003786 0.003346 0.000753
4 O 2.640557 2.426301 -0.329501 -0.004021 -0.004001 -0.001124
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 74.6 date: Thu Apr 11 19:55:43 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 74.8
Time prior to 1st pass: 74.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752911714 -6.75D+02 5.46D-05 1.42D-04 75.1
d= 0,ls=0.0,diis 2 -427.2753049722 -1.38D-05 2.87D-05 3.61D-05 75.3
d= 0,ls=0.0,diis 3 -427.2752995212 5.45D-06 2.33D-05 8.87D-05 75.5
d= 0,ls=0.0,diis 4 -427.2753072732 -7.75D-06 5.80D-06 6.33D-06 75.7
d= 0,ls=0.0,diis 5 -427.2753078968 -6.24D-07 1.45D-06 1.86D-07 75.9
Total DFT energy = -427.275307896793
One electron energy = -1079.971974231219
Coulomb energy = 454.638433386036
Exchange-Corr. energy = -49.197475775239
Nuclear repulsion energy = 247.255708723629
Numeric. integr. density = 47.999997099379
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 -0.000005 -0.000049 0.000061
2 C -0.144984 -0.728760 1.325483 -0.000274 -0.000273 -0.000141
3 C 1.089841 0.837419 -0.804104 -0.003212 -0.003883 -0.000627
4 O 2.650557 2.436301 -0.329501 0.003895 0.004146 0.001049
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 76.4 date: Thu Apr 11 19:55:45 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 76.5
Time prior to 1st pass: 76.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752891974 -6.75D+02 5.47D-05 1.44D-04 76.7
d= 0,ls=0.0,diis 2 -427.2753030144 -1.38D-05 2.90D-05 3.77D-05 77.0
d= 0,ls=0.0,diis 3 -427.2752975811 5.43D-06 2.35D-05 8.99D-05 77.2
d= 0,ls=0.0,diis 4 -427.2753054634 -7.88D-06 5.77D-06 6.21D-06 77.4
d= 0,ls=0.0,diis 5 -427.2753060735 -6.10D-07 1.46D-06 1.86D-07 77.6
Total DFT energy = -427.275306073453
One electron energy = -1080.459126237083
Coulomb energy = 454.888228170472
Exchange-Corr. energy = -49.204506930028
Nuclear repulsion energy = 247.500098923187
Numeric. integr. density = 47.999996660091
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000074 0.000098 -0.000025
2 C -0.144984 -0.728760 1.325483 0.000298 0.000029 0.000010
3 C 1.089841 0.837419 -0.804104 0.003239 0.004115 0.000719
4 O 2.650557 2.416301 -0.329501 -0.003848 -0.004364 -0.001055
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 78.1 date: Thu Apr 11 19:55:46 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 78.2
Time prior to 1st pass: 78.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753111575 -6.75D+02 4.98D-05 7.82D-05 78.5
d= 0,ls=0.0,diis 2 -427.2753218616 -1.07D-05 1.12D-05 3.78D-06 78.7
d= 0,ls=0.0,diis 3 -427.2753214129 4.49D-07 7.94D-06 8.18D-06 78.9
Total DFT energy = -427.275321412897
One electron energy = -1080.174857963988
Coulomb energy = 454.742979198192
Exchange-Corr. energy = -49.199888153823
Nuclear repulsion energy = 247.356445506721
Numeric. integr. density = 47.999996959143
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000117 0.000126 0.000039
2 C -0.144984 -0.728760 1.325483 0.000053 -0.000065 0.000067
3 C 1.089841 0.837419 -0.804104 -0.000877 -0.000703 -0.001256
4 O 2.650557 2.426301 -0.319501 0.001246 0.001021 0.001243
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 79.3 date: Thu Apr 11 19:55:47 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 79.5
Time prior to 1st pass: 79.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753112238 -6.75D+02 5.00D-05 7.85D-05 79.7
d= 0,ls=0.0,diis 2 -427.2753219006 -1.07D-05 1.19D-05 4.48D-06 79.9
d= 0,ls=0.0,diis 3 -427.2753212224 6.78D-07 8.78D-06 1.14D-05 80.1
Total DFT energy = -427.275321222428
One electron energy = -1080.256196543300
Coulomb energy = 454.784348822952
Exchange-Corr. energy = -49.202253922065
Nuclear repulsion energy = 247.398780419985
Numeric. integr. density = 47.999996768237
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 -0.000047 -0.000075 -0.000001
2 C -0.144984 -0.728760 1.325483 -0.000035 -0.000183 -0.000197
3 C 1.089841 0.837419 -0.804104 0.000785 0.000852 0.001310
4 O 2.650557 2.426301 -0.339501 -0.001076 -0.001158 -0.001207
5 O 0.279420 0.316154 -3.165796 0.000000 0.000000 0.000000
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 80.5 date: Thu Apr 11 19:55:49 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 80.7
Time prior to 1st pass: 80.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753020197 -6.75D+02 6.94D-05 9.24D-05 80.9
d= 0,ls=0.0,diis 2 -427.2753137429 -1.17D-05 1.74D-05 1.07D-05 81.1
d= 0,ls=0.0,diis 3 -427.2753124230 1.32D-06 1.10D-05 2.56D-05 81.3
d= 0,ls=0.0,diis 4 -427.2753146542 -2.23D-06 2.50D-06 7.53D-07 81.5
d= 0,ls=0.0,diis 5 -427.2753146960 -4.18D-08 1.08D-06 2.32D-07 81.7
Total DFT energy = -427.275314695999
One electron energy = -1080.238189336569
Coulomb energy = 454.775772672573
Exchange-Corr. energy = -49.200539608580
Nuclear repulsion energy = 247.387641576578
Numeric. integr. density = 47.999996208629
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000060 0.000043 0.000066
2 C -0.144984 -0.728760 1.325483 0.000116 -0.000231 -0.000002
3 C 1.089841 0.837419 -0.804104 -0.000800 -0.000186 -0.000512
4 O 2.650557 2.426301 -0.329501 -0.000149 -0.000366 -0.000485
5 O 0.289420 0.316154 -3.165796 0.002735 0.002815 0.000573
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 82.1 date: Thu Apr 11 19:55:50 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 82.3
Time prior to 1st pass: 82.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753012533 -6.75D+02 6.93D-05 9.26D-05 82.5
d= 0,ls=0.0,diis 2 -427.2753130668 -1.18D-05 1.68D-05 9.62D-06 83.0
d= 0,ls=0.0,diis 3 -427.2753119519 1.11D-06 1.04D-05 2.23D-05 83.2
d= 0,ls=0.0,diis 4 -427.2753138815 -1.93D-06 2.41D-06 6.47D-07 83.4
d= 0,ls=0.0,diis 5 -427.2753139345 -5.30D-08 9.48D-07 4.86D-08 83.6
Total DFT energy = -427.275313934526
One electron energy = -1080.192056524210
Coulomb energy = 454.750459866429
Exchange-Corr. energy = -49.201408676450
Nuclear repulsion energy = 247.367691399705
Numeric. integr. density = 47.999997566961
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000007 0.000003 -0.000029
2 C -0.144984 -0.728760 1.325483 -0.000093 -0.000009 -0.000132
3 C 1.089841 0.837419 -0.804104 0.000724 0.000349 0.000569
4 O 2.650557 2.426301 -0.329501 0.000304 0.000211 0.000505
5 O 0.269420 0.316154 -3.165796 -0.002837 -0.002849 -0.000649
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 84.0 date: Thu Apr 11 19:55:52 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 84.2
Time prior to 1st pass: 84.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752981162 -6.75D+02 6.16D-05 9.64D-05 84.4
d= 0,ls=0.0,diis 2 -427.2753092892 -1.12D-05 1.85D-05 1.49D-05 84.6
d= 0,ls=0.0,diis 3 -427.2753074199 1.87D-06 1.27D-05 3.61D-05 84.9
d= 0,ls=0.0,diis 4 -427.2753105162 -3.10D-06 3.42D-06 1.14D-06 85.1
d= 0,ls=0.0,diis 5 -427.2753105551 -3.89D-08 1.71D-06 6.35D-07 85.3
Total DFT energy = -427.275310555122
One electron energy = -1080.202101932541
Coulomb energy = 454.757150791434
Exchange-Corr. energy = -49.199812097803
Nuclear repulsion energy = 247.369452683788
Numeric. integr. density = 47.999996245160
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000056 0.000055 0.000102
2 C -0.144984 -0.728760 1.325483 -0.000038 -0.000092 0.000017
3 C 1.089841 0.837419 -0.804104 -0.000361 -0.000685 -0.000230
4 O 2.650557 2.426301 -0.329501 -0.000237 -0.000211 -0.000495
5 O 0.279420 0.326154 -3.165796 0.002751 0.003503 0.000093
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 85.7 date: Thu Apr 11 19:55:54 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 86.0
Time prior to 1st pass: 86.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752982455 -6.75D+02 6.17D-05 9.68D-05 86.2
d= 0,ls=0.0,diis 2 -427.2753095491 -1.13D-05 1.74D-05 1.35D-05 86.4
d= 0,ls=0.0,diis 3 -427.2753079177 1.63D-06 1.19D-05 3.20D-05 86.7
d= 0,ls=0.0,diis 4 -427.2753106653 -2.75D-06 3.01D-06 8.68D-07 86.9
d= 0,ls=0.0,diis 5 -427.2753106969 -3.16D-08 1.45D-06 4.58D-07 87.0
Total DFT energy = -427.275310696934
One electron energy = -1080.228178107027
Coulomb energy = 454.769092496671
Exchange-Corr. energy = -49.202149011668
Nuclear repulsion energy = 247.385923925090
Numeric. integr. density = 47.999997564643
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000012 -0.000008 -0.000065
2 C -0.144984 -0.728760 1.325483 0.000061 -0.000150 -0.000150
3 C 1.089841 0.837419 -0.804104 0.000285 0.000850 0.000297
4 O 2.650557 2.426301 -0.329501 0.000391 0.000062 0.000517
5 O 0.279420 0.306154 -3.165796 -0.002913 -0.003535 -0.000174
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 87.5 date: Thu Apr 11 19:55:56 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 87.7
Time prior to 1st pass: 87.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752939792 -6.75D+02 5.75D-05 1.23D-04 87.9
d= 0,ls=0.0,diis 2 -427.2753088937 -1.49D-05 1.97D-05 1.71D-05 88.1
d= 0,ls=0.0,diis 3 -427.2753066932 2.20D-06 1.61D-05 3.93D-05 88.4
d= 0,ls=0.0,diis 4 -427.2753096924 -3.00D-06 5.84D-06 5.42D-06 88.6
d= 0,ls=0.0,diis 5 -427.2753102244 -5.32D-07 1.85D-06 3.12D-07 88.8
Total DFT energy = -427.275310224369
One electron energy = -1080.524438587676
Coulomb energy = 454.920162655707
Exchange-Corr. energy = -49.204053860558
Nuclear repulsion energy = 247.533019568158
Numeric. integr. density = 47.999996635435
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000080 0.000086 0.000051
2 C -0.144984 -0.728760 1.325483 -0.000216 -0.000190 -0.000443
3 C 1.089841 0.837419 -0.804104 -0.000218 0.000246 -0.002696
4 O 2.650557 2.426301 -0.329501 -0.000329 -0.000482 -0.000113
5 O 0.279420 0.316154 -3.155796 0.000604 0.000171 0.003663
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 89.2 date: Thu Apr 11 19:55:57 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 89.4
Time prior to 1st pass: 89.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2752936671 -6.74D+02 5.74D-05 1.22D-04 89.7
d= 0,ls=0.0,diis 2 -427.2753083406 -1.47D-05 1.98D-05 1.88D-05 89.9
d= 0,ls=0.0,diis 3 -427.2753056531 2.69D-06 1.69D-05 4.59D-05 90.2
d= 0,ls=0.0,diis 4 -427.2753092663 -3.61D-06 5.70D-06 5.37D-06 90.4
d= 0,ls=0.0,diis 5 -427.2753097889 -5.23D-07 1.51D-06 3.42D-07 90.6
Total DFT energy = -427.275309788913
One electron energy = -1079.907454494954
Coulomb energy = 454.606958001420
Exchange-Corr. energy = -49.197941214097
Nuclear repulsion energy = 247.223127918718
Numeric. integr. density = 47.999997104864
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 -0.000012 -0.000038 -0.000013
2 C -0.144984 -0.728760 1.325483 0.000236 -0.000052 0.000302
3 C 1.089841 0.837419 -0.804104 0.000105 -0.000105 0.002665
4 O 2.650557 2.426301 -0.329501 0.000485 0.000331 0.000136
5 O 0.279420 0.316154 -3.175796 -0.000635 -0.000109 -0.003651
6 F -2.023965 0.670422 2.416426 0.000000 0.000000 0.000000
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 91.0 date: Thu Apr 11 19:55:59 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 91.1
Time prior to 1st pass: 91.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753080444 -6.75D+02 4.75D-05 7.61D-05 91.4
d= 0,ls=0.0,diis 2 -427.2753173806 -9.34D-06 9.29D-06 7.93D-06 91.6
d= 0,ls=0.0,diis 3 -427.2753169777 4.03D-07 7.07D-06 1.24D-05 91.8
Total DFT energy = -427.275316977717
One electron energy = -1080.439628887647
Coulomb energy = 454.871308651297
Exchange-Corr. energy = -49.202295318364
Nuclear repulsion energy = 247.495298576997
Numeric. integr. density = 47.999996528003
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000256 0.000119 0.000071
2 C -0.144984 -0.728760 1.325483 -0.001918 0.000586 0.000431
3 C 1.089841 0.837419 -0.804104 -0.000225 0.000279 0.000162
4 O 2.650557 2.426301 -0.329501 0.000090 -0.000125 0.000029
5 O 0.279420 0.316154 -3.165796 -0.000026 -0.000021 0.000017
6 F -2.013965 0.670422 2.416426 0.002109 -0.001155 -0.000950
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 92.2 date: Thu Apr 11 19:56:00 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 92.4
Time prior to 1st pass: 92.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753078772 -6.75D+02 4.75D-05 7.52D-05 92.6
d= 0,ls=0.0,diis 2 -427.2753170782 -9.20D-06 9.73D-06 8.58D-06 92.8
d= 0,ls=0.0,diis 3 -427.2753166157 4.62D-07 7.30D-06 1.38D-05 93.0
Total DFT energy = -427.275316615687
One electron energy = -1079.992210594662
Coulomb energy = 454.656259766568
Exchange-Corr. energy = -49.199834768048
Nuclear repulsion energy = 247.260468980455
Numeric. integr. density = 47.999997211172
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 -0.000188 -0.000074 -0.000036
2 C -0.144984 -0.728760 1.325483 0.001903 -0.000796 -0.000538
3 C 1.089841 0.837419 -0.804104 0.000182 -0.000081 -0.000058
4 O 2.650557 2.426301 -0.329501 0.000048 -0.000044 -0.000010
5 O 0.279420 0.316154 -3.165796 -0.000064 0.000039 -0.000128
6 F -2.033965 0.670422 2.416426 -0.002108 0.001069 0.000878
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 93.4 date: Thu Apr 11 19:56:02 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 93.6
Time prior to 1st pass: 93.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753134073 -6.75D+02 5.34D-05 5.68D-05 93.8
d= 0,ls=0.0,diis 2 -427.2753209776 -7.57D-06 9.82D-06 7.41D-06 94.1
d= 0,ls=0.0,diis 3 -427.2753204131 5.64D-07 7.58D-06 1.42D-05 94.3
Total DFT energy = -427.275320413117
One electron energy = -1080.062637368404
Coulomb energy = 454.689448060239
Exchange-Corr. energy = -49.199832166922
Nuclear repulsion energy = 247.297701061970
Numeric. integr. density = 47.999996983882
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000242 -0.000410 -0.000321
2 C -0.144984 -0.728760 1.325483 0.000732 -0.001101 -0.000310
3 C 1.089841 0.837419 -0.804104 -0.000107 0.000116 0.000010
4 O 2.650557 2.426301 -0.329501 0.000103 -0.000047 0.000014
5 O 0.279420 0.316154 -3.165796 -0.000026 0.000027 -0.000050
6 F -2.023965 0.680422 2.416426 -0.001114 0.001382 0.000673
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 94.7 date: Thu Apr 11 19:56:03 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 94.8
Time prior to 1st pass: 94.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753128240 -6.75D+02 5.35D-05 5.73D-05 95.1
d= 0,ls=0.0,diis 2 -427.2753204498 -7.63D-06 1.00D-05 7.26D-06 95.4
d= 0,ls=0.0,diis 3 -427.2753198494 6.00D-07 7.90D-06 1.44D-05 95.6
Total DFT energy = -427.275319849407
One electron energy = -1080.369002224156
Coulomb energy = 454.838101415024
Exchange-Corr. energy = -49.202300393743
Nuclear repulsion energy = 247.457881353468
Numeric. integr. density = 47.999996742159
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 -0.000178 0.000464 0.000363
2 C -0.144984 -0.728760 1.325483 -0.000728 0.000864 0.000187
3 C 1.089841 0.837419 -0.804104 0.000060 0.000074 0.000083
4 O 2.650557 2.426301 -0.329501 0.000039 -0.000119 0.000006
5 O 0.279420 0.316154 -3.165796 -0.000063 -0.000007 -0.000057
6 F -2.023965 0.660422 2.416426 0.001096 -0.001445 -0.000731
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 96.2 date: Thu Apr 11 19:56:04 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 96.5
Time prior to 1st pass: 96.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753162366 -6.75D+02 4.76D-05 4.75D-05 96.7
d= 0,ls=0.0,diis 2 -427.2753231260 -6.89D-06 7.69D-06 4.40D-06 97.0
d= 0,ls=0.0,diis 3 -427.2753227625 3.63D-07 5.92D-06 8.83D-06 97.2
Total DFT energy = -427.275322762502
One electron energy = -1080.007001520391
Coulomb energy = 454.660955668554
Exchange-Corr. energy = -49.200200881293
Nuclear repulsion energy = 247.270923970628
Numeric. integr. density = 47.999996837966
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000129 -0.000261 -0.000074
2 C -0.144984 -0.728760 1.325483 0.000650 -0.000458 -0.001001
3 C 1.089841 0.837419 -0.804104 0.000221 -0.000179 -0.000074
4 O 2.650557 2.426301 -0.329501 0.000091 0.000008 0.000009
5 O 0.279420 0.316154 -3.165796 -0.000062 0.000055 -0.000058
6 F -2.023965 0.670422 2.426426 -0.000926 0.000676 0.000987
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 97.6 date: Thu Apr 11 19:56:06 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 97.8
Time prior to 1st pass: 97.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753158260 -6.75D+02 4.79D-05 4.77D-05 98.0
d= 0,ls=0.0,diis 2 -427.2753227530 -6.93D-06 7.99D-06 4.21D-06 98.3
d= 0,ls=0.0,diis 3 -427.2753223305 4.22D-07 6.49D-06 9.20D-06 98.5
Total DFT energy = -427.275322330535
One electron energy = -1080.424548430866
Coulomb energy = 454.866574381034
Exchange-Corr. energy = -49.201931398375
Nuclear repulsion energy = 247.484583117673
Numeric. integr. density = 47.999996909629
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 -0.000062 0.000312 0.000111
2 C -0.144984 -0.728760 1.325483 -0.000636 0.000217 0.000868
3 C 1.089841 0.837419 -0.804104 -0.000273 0.000373 0.000168
4 O 2.650557 2.426301 -0.329501 0.000050 -0.000175 0.000011
5 O 0.279420 0.316154 -3.165796 -0.000026 -0.000035 -0.000049
6 F -2.023965 0.670422 2.406426 0.000896 -0.000733 -0.001030
7 H 1.231385 -1.278809 2.776859 0.000000 0.000000 0.000000
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 99.1 date: Thu Apr 11 19:56:07 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 99.2
Time prior to 1st pass: 99.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753170361 -6.75D+02 3.47D-05 2.32D-05 99.5
d= 0,ls=0.0,diis 2 -427.2753193733 -2.34D-06 9.40D-06 4.23D-06 99.8
d= 0,ls=0.0,diis 3 -427.2753192032 1.70D-07 5.86D-06 6.80D-06 100.0
Total DFT energy = -427.275319203175
One electron energy = -1080.180089175276
Coulomb energy = 454.744252309149
Exchange-Corr. energy = -49.199166556459
Nuclear repulsion energy = 247.359684219411
Numeric. integr. density = 47.999996828136
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 -0.000042 -0.000047 -0.000135
2 C -0.144984 -0.728760 1.325483 -0.001475 0.000275 -0.001143
3 C 1.089841 0.837419 -0.804104 0.000119 0.000084 0.000152
4 O 2.650557 2.426301 -0.329501 0.000055 -0.000079 0.000008
5 O 0.279420 0.316154 -3.165796 -0.000067 0.000007 -0.000061
6 F -2.023965 0.670422 2.416426 -0.000259 0.000165 -0.000110
7 H 1.241385 -1.278809 2.776859 0.001694 -0.000398 0.001275
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 100.5 date: Thu Apr 11 19:56:09 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 100.8
Time prior to 1st pass: 100.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753166421 -6.75D+02 3.53D-05 2.34D-05 101.1
d= 0,ls=0.0,diis 2 -427.2753189698 -2.33D-06 9.40D-06 4.57D-06 101.3
d= 0,ls=0.0,diis 3 -427.2753188453 1.25D-07 5.47D-06 6.76D-06 101.5
Total DFT energy = -427.275318845311
One electron energy = -1080.251532052990
Coulomb energy = 454.783167721426
Exchange-Corr. energy = -49.202917859220
Nuclear repulsion energy = 247.395963345473
Numeric. integr. density = 47.999996899753
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000110 0.000095 0.000172
2 C -0.144984 -0.728760 1.325483 0.001515 -0.000529 0.001043
3 C 1.089841 0.837419 -0.804104 -0.000171 0.000105 -0.000060
4 O 2.650557 2.426301 -0.329501 0.000087 -0.000086 0.000012
5 O 0.279420 0.316154 -3.165796 -0.000022 0.000013 -0.000046
6 F -2.023965 0.670422 2.416426 0.000224 -0.000219 0.000066
7 H 1.221385 -1.278809 2.776859 -0.001740 0.000593 -0.001207
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 102.1 date: Thu Apr 11 19:56:10 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 102.4
Time prior to 1st pass: 102.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753219400 -6.75D+02 4.12D-05 1.11D-05 102.6
d= 0,ls=0.0,diis 2 -427.2753234487 -1.51D-06 5.00D-06 1.14D-06 102.9
d= 0,ls=0.0,diis 3 -427.2753233602 8.85D-08 3.23D-06 2.32D-06 103.1
Total DFT energy = -427.275323360188
One electron energy = -1080.232294392007
Coulomb energy = 454.771919305968
Exchange-Corr. energy = -49.201618933077
Nuclear repulsion energy = 247.386670658929
Numeric. integr. density = 47.999996839382
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 -0.000223 -0.000018 -0.000258
2 C -0.144984 -0.728760 1.325483 0.000475 -0.000789 0.000513
3 C 1.089841 0.837419 -0.804104 0.000078 0.000128 0.000166
4 O 2.650557 2.426301 -0.329501 0.000063 -0.000081 -0.000006
5 O 0.279420 0.316154 -3.165796 -0.000056 -0.000003 -0.000020
6 F -2.023965 0.670422 2.416426 0.000195 -0.000086 0.000032
7 H 1.231385 -1.268809 2.776859 -0.000510 0.000851 -0.000441
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 103.6 date: Thu Apr 11 19:56:12 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 104.1
Time prior to 1st pass: 104.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753237370 -6.75D+02 4.11D-05 1.11D-05 104.3
d= 0,ls=0.0,diis 2 -427.2753252510 -1.51D-06 4.64D-06 1.08D-06 104.5
d= 0,ls=0.0,diis 3 -427.2753251892 6.18D-08 2.94D-06 1.95D-06 104.7
Total DFT energy = -427.275325189237
One electron energy = -1080.199285490015
Coulomb energy = 454.755556507783
Exchange-Corr. energy = -49.200479540737
Nuclear repulsion energy = 247.368883333732
Numeric. integr. density = 47.999996875252
Total iterative time = 0.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000290 0.000062 0.000293
2 C -0.144984 -0.728760 1.325483 -0.000458 0.000554 -0.000645
3 C 1.089841 0.837419 -0.804104 -0.000119 0.000069 -0.000071
4 O 2.650557 2.426301 -0.329501 0.000075 -0.000088 0.000025
5 O 0.279420 0.316154 -3.165796 -0.000034 0.000022 -0.000089
6 F -2.023965 0.670422 2.416426 -0.000231 0.000035 -0.000076
7 H 1.231385 -1.288809 2.776859 0.000486 -0.000676 0.000546
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 105.4 date: Thu Apr 11 19:56:14 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 105.6
Time prior to 1st pass: 105.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753152639 -6.75D+02 3.62D-05 2.48D-05 105.8
d= 0,ls=0.0,diis 2 -427.2753179075 -2.64D-06 8.66D-06 3.22D-06 106.1
d= 0,ls=0.0,diis 3 -427.2753178108 9.67D-08 5.01D-06 4.78D-06 106.3
Total DFT energy = -427.275317810822
One electron energy = -1080.175546446404
Coulomb energy = 454.743199192575
Exchange-Corr. energy = -49.199432721265
Nuclear repulsion energy = 247.356462164272
Numeric. integr. density = 47.999996919963
Total iterative time = 0.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 -0.000050 -0.000027 -0.000032
2 C -0.144984 -0.728760 1.325483 -0.001195 0.000455 -0.001909
3 C 1.089841 0.837419 -0.804104 -0.000217 0.000103 -0.000099
4 O 2.650557 2.426301 -0.329501 0.000118 -0.000065 0.000032
5 O 0.279420 0.316154 -3.165796 -0.000018 0.000026 -0.000078
6 F -2.023965 0.670422 2.416426 0.000150 -0.000116 0.000116
7 H 1.231385 -1.278809 2.786859 0.001221 -0.000396 0.001940
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 107.0 date: Thu Apr 11 19:56:15 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 108.0
Time prior to 1st pass: 108.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753161516 -6.75D+02 3.62D-05 2.50D-05 108.2
d= 0,ls=0.0,diis 2 -427.2753187740 -2.62D-06 9.32D-06 3.72D-06 108.6
d= 0,ls=0.0,diis 3 -427.2753186012 1.73D-07 5.69D-06 6.19D-06 108.9
Total DFT energy = -427.275318601228
One electron energy = -1080.256208899654
Coulomb energy = 454.784365146459
Exchange-Corr. energy = -49.202668193603
Nuclear repulsion energy = 247.399193345570
Numeric. integr. density = 47.999996806114
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000117 0.000070 0.000067
2 C -0.144984 -0.728760 1.325483 0.001248 -0.000717 0.001799
3 C 1.089841 0.837419 -0.804104 0.000174 0.000092 0.000185
4 O 2.650557 2.426301 -0.329501 0.000024 -0.000100 -0.000011
5 O 0.279420 0.316154 -3.165796 -0.000071 -0.000007 -0.000026
6 F -2.023965 0.670422 2.416426 -0.000194 0.000070 -0.000157
7 H 1.231385 -1.278809 2.766859 -0.001277 0.000591 -0.001858
8 H -0.913705 -1.094464 -3.086399 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 109.6 date: Thu Apr 11 19:56:18 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 109.7
Time prior to 1st pass: 109.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753128052 -6.75D+02 4.54D-05 5.01D-05 110.0
d= 0,ls=0.0,diis 2 -427.2753167898 -3.98D-06 1.88D-05 1.39D-05 110.3
d= 0,ls=0.0,diis 3 -427.2753146984 2.09D-06 1.33D-05 3.63D-05 110.5
d= 0,ls=0.0,diis 4 -427.2753178488 -3.15D-06 3.48D-06 2.08D-06 110.8
d= 0,ls=0.0,diis 5 -427.2753180170 -1.68D-07 1.10D-06 1.95D-07 111.0
Total DFT energy = -427.275318017045
One electron energy = -1080.247895333011
Coulomb energy = 454.778541590714
Exchange-Corr. energy = -49.202567682471
Nuclear repulsion energy = 247.396603407723
Numeric. integr. density = 47.999997538858
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000009 0.000019 0.000027
2 C -0.144984 -0.728760 1.325483 0.000047 -0.000100 -0.000071
3 C 1.089841 0.837419 -0.804104 -0.000222 -0.000052 0.000004
4 O 2.650557 2.426301 -0.329501 0.000140 -0.000084 -0.000015
5 O 0.279420 0.316154 -3.165796 -0.001984 -0.002150 -0.000016
6 F -2.023965 0.670422 2.416426 -0.000036 -0.000025 -0.000014
7 H 1.231385 -1.278809 2.776859 -0.000016 0.000086 0.000050
8 H -0.903705 -1.094464 -3.086399 0.002062 0.002306 0.000034
atom: 8 xyz: 1(-) wall time: 111.5 date: Thu Apr 11 19:56:20 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 111.7
Time prior to 1st pass: 111.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753126533 -6.75D+02 4.55D-05 5.00D-05 111.9
d= 0,ls=0.0,diis 2 -427.2753164492 -3.80D-06 1.97D-05 1.59D-05 112.1
d= 0,ls=0.0,diis 3 -427.2753142610 2.19D-06 1.38D-05 3.92D-05 112.3
d= 0,ls=0.0,diis 4 -427.2753176749 -3.41D-06 3.57D-06 2.28D-06 112.6
d= 0,ls=0.0,diis 5 -427.2753178610 -1.86D-07 1.09D-06 1.84D-07 112.8
Total DFT energy = -427.275317860968
One electron energy = -1080.183011672708
Coulomb energy = 454.748101010716
Exchange-Corr. energy = -49.199428870728
Nuclear repulsion energy = 247.359021671752
Numeric. integr. density = 47.999996213152
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000059 0.000030 0.000010
2 C -0.144984 -0.728760 1.325483 -0.000024 -0.000142 -0.000062
3 C 1.089841 0.837419 -0.804104 0.000145 0.000215 0.000061
4 O 2.650557 2.426301 -0.329501 0.000016 -0.000068 0.000038
5 O 0.279420 0.316154 -3.165796 0.001880 0.002114 -0.000069
6 F -2.023965 0.670422 2.416426 -0.000002 -0.000026 -0.000030
7 H 1.231385 -1.278809 2.776859 -0.000009 0.000097 0.000053
8 H -0.923705 -1.094464 -3.086399 -0.002064 -0.002219 0.000000
atom: 8 xyz: 2(+) wall time: 113.5 date: Thu Apr 11 19:56:22 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 113.7
Time prior to 1st pass: 113.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753083201 -6.75D+02 4.45D-05 6.12D-05 113.9
d= 0,ls=0.0,diis 2 -427.2753124514 -4.13D-06 2.10D-05 1.98D-05 114.2
d= 0,ls=0.0,diis 3 -427.2753100787 2.37D-06 1.50D-05 4.51D-05 114.4
d= 0,ls=0.0,diis 4 -427.2753139639 -3.89D-06 4.04D-06 2.83D-06 114.7
d= 0,ls=0.0,diis 5 -427.2753141921 -2.28D-07 1.31D-06 2.63D-07 114.9
Total DFT energy = -427.275314192128
One electron energy = -1080.250452167743
Coulomb energy = 454.780017850615
Exchange-Corr. energy = -49.202819519470
Nuclear repulsion energy = 247.397939644471
Numeric. integr. density = 47.999997483174
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000017 -0.000023 0.000003
2 C -0.144984 -0.728760 1.325483 0.000046 -0.000048 -0.000040
3 C 1.089841 0.837419 -0.804104 -0.000132 -0.000079 -0.000026
4 O 2.650557 2.426301 -0.329501 0.000079 -0.000005 0.000018
5 O 0.279420 0.316154 -3.165796 -0.002266 -0.002694 0.000039
6 F -2.023965 0.670422 2.416426 -0.000013 -0.000040 -0.000028
7 H 1.231385 -1.278809 2.776859 -0.000021 0.000080 0.000056
8 H -0.913705 -1.084464 -3.086399 0.002290 0.002810 -0.000021
atom: 8 xyz: 2(-) wall time: 115.5 date: Thu Apr 11 19:56:24 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 115.8
Time prior to 1st pass: 115.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753087400 -6.75D+02 4.44D-05 6.08D-05 116.0
d= 0,ls=0.0,diis 2 -427.2753126636 -3.92D-06 2.19D-05 2.19D-05 116.3
d= 0,ls=0.0,diis 3 -427.2753102297 2.43D-06 1.54D-05 4.78D-05 116.5
d= 0,ls=0.0,diis 4 -427.2753143598 -4.13D-06 4.11D-06 3.02D-06 116.7
d= 0,ls=0.0,diis 5 -427.2753146067 -2.47D-07 1.30D-06 2.48D-07 116.9
Total DFT energy = -427.275314606686
One electron energy = -1080.180562487826
Coulomb energy = 454.746674885773
Exchange-Corr. energy = -49.199183982282
Nuclear repulsion energy = 247.357756977649
Numeric. integr. density = 47.999996310210
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000051 0.000073 0.000034
2 C -0.144984 -0.728760 1.325483 -0.000025 -0.000195 -0.000092
3 C 1.089841 0.837419 -0.804104 0.000056 0.000244 0.000092
4 O 2.650557 2.426301 -0.329501 0.000077 -0.000146 0.000005
5 O 0.279420 0.316154 -3.165796 0.002105 0.002662 -0.000122
6 F -2.023965 0.670422 2.416426 -0.000025 -0.000010 -0.000017
7 H 1.231385 -1.278809 2.776859 -0.000003 0.000102 0.000049
8 H -0.913705 -1.104464 -3.086399 -0.002236 -0.002730 0.000050
atom: 8 xyz: 3(+) wall time: 117.7 date: Thu Apr 11 19:56:26 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 117.9
Time prior to 1st pass: 117.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753224277 -6.75D+02 3.37D-05 2.27D-05 118.2
d= 0,ls=0.0,diis 2 -427.2753253972 -2.97D-06 4.20D-06 5.96D-07 118.4
d= 0,ls=0.0,diis 3 -427.2753252602 1.37D-07 3.06D-06 2.33D-06 118.9
Total DFT energy = -427.275325260162
One electron energy = -1080.237357620634
Coulomb energy = 454.771240843918
Exchange-Corr. energy = -49.200928919733
Nuclear repulsion energy = 247.391720436286
Numeric. integr. density = 47.999997607064
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000068 0.000062 0.000050
2 C -0.144984 -0.728760 1.325483 -0.000017 -0.000197 -0.000137
3 C 1.089841 0.837419 -0.804104 -0.000357 -0.000287 0.000064
4 O 2.650557 2.426301 -0.329501 0.000057 -0.000073 -0.000087
5 O 0.279420 0.316154 -3.165796 0.000288 0.000436 -0.000483
6 F -2.023965 0.670422 2.416426 -0.000028 -0.000008 -0.000013
7 H 1.231385 -1.278809 2.776859 -0.000013 0.000093 0.000057
8 H -0.913705 -1.094464 -3.076399 0.000002 -0.000026 0.000548
atom: 8 xyz: 3(-) wall time: 119.4 date: Thu Apr 11 19:56:28 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 119.5
Time prior to 1st pass: 119.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842778
Stack Space remaining (MW): 96.85 96845676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -427.2753227954 -6.75D+02 3.34D-05 2.27D-05 119.8
d= 0,ls=0.0,diis 2 -427.2753257511 -2.96D-06 5.45D-06 8.92D-07 120.0
d= 0,ls=0.0,diis 3 -427.2753254679 2.83D-07 4.37D-06 4.21D-06 120.2
Total DFT energy = -427.275325467877
One electron energy = -1080.194349731188
Coulomb energy = 454.756405944808
Exchange-Corr. energy = -49.201196610493
Nuclear repulsion energy = 247.363814928996
Numeric. integr. density = 47.999996138709
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -1.247688 -2.896076 0.342376 0.000003 -0.000009 -0.000013
2 C -0.144984 -0.728760 1.325483 0.000038 -0.000055 -0.000002
3 C 1.089841 0.837419 -0.804104 0.000291 0.000462 0.000014
4 O 2.650557 2.426301 -0.329501 0.000093 -0.000085 0.000108
5 O 0.279420 0.316154 -3.165796 -0.000360 -0.000398 0.000384
6 F -2.023965 0.670422 2.416426 -0.000012 -0.000040 -0.000029
7 H 1.231385 -1.278809 2.776859 -0.000012 0.000090 0.000047
8 H -0.913705 -1.094464 -3.096399 -0.000040 0.000034 -0.000509
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.1034 0.0889 0.0332 -0.1085 -0.0589 -0.0283 -0.0070 -0.0202
2 0.0889 0.2286 0.0745 -0.0699 -0.1414 -0.0294 -0.0196 -0.0274
3 0.0332 0.0745 0.0921 -0.0375 -0.0281 -0.0843 0.0027 0.0061
4 -0.1085 -0.0699 -0.0375 0.5172 -0.0146 0.0854 -0.0746 -0.0039
5 -0.0589 -0.1414 -0.0281 -0.0146 0.3856 -0.0535 0.0070 -0.0786
6 -0.0283 -0.0294 -0.0843 0.0854 -0.0535 0.5221 0.0073 0.0430
7 -0.0070 -0.0196 0.0027 -0.0746 0.0070 0.0073 0.5676 0.3741
8 -0.0202 -0.0274 0.0061 -0.0039 -0.0786 0.0430 0.3741 0.5936
9 -0.0189 -0.0251 -0.0002 0.0325 0.0590 -0.1284 0.0951 0.0562
10 -0.0037 -0.0070 0.0049 -0.0092 -0.0298 -0.0049 -0.3793 -0.3213
11 -0.0040 -0.0074 0.0043 -0.0286 -0.0151 -0.0076 -0.3225 -0.3999
12 0.0082 0.0101 0.0020 0.0044 0.0059 0.0132 -0.0831 -0.0777
13 0.0027 0.0020 0.0048 0.0104 -0.0111 0.0065 -0.0762 -0.0267
14 0.0022 0.0031 0.0084 -0.0049 0.0029 0.0083 -0.0323 -0.0767
15 0.0046 0.0062 0.0032 -0.0226 -0.0069 -0.0372 -0.0161 0.0175
16 0.0222 0.0096 0.0053 -0.1911 0.0691 0.0484 -0.0203 0.0180
17 0.0210 -0.0437 -0.0342 0.0730 -0.0982 -0.0249 -0.0083 0.0021
18 0.0095 -0.0286 -0.0092 0.0643 -0.0337 -0.0934 0.0247 -0.0276
19 -0.0076 -0.0071 -0.0154 -0.1495 0.0402 -0.1093 0.0145 -0.0010
20 -0.0257 -0.0040 -0.0275 0.0467 -0.0671 0.0579 0.0098 0.0029
21 -0.0083 -0.0049 -0.0049 -0.1221 0.0586 -0.1854 -0.0196 0.0005
22 -0.0025 -0.0006 0.0008 0.0035 0.0021 -0.0004 -0.0183 -0.0134
23 -0.0017 -0.0048 -0.0015 0.0035 0.0073 0.0026 -0.0094 -0.0162
24 0.0032 0.0036 0.0032 -0.0027 -0.0071 -0.0068 -0.0324 -0.0375
9 10 11 12 13 14 15 16
1 -0.0189 -0.0037 -0.0040 0.0082 0.0027 0.0022 0.0046 0.0222
2 -0.0251 -0.0070 -0.0074 0.0101 0.0020 0.0031 0.0062 0.0096
3 -0.0002 0.0049 0.0043 0.0020 0.0048 0.0084 0.0032 0.0053
4 0.0325 -0.0092 -0.0286 0.0044 0.0104 -0.0049 -0.0226 -0.1911
5 0.0590 -0.0298 -0.0151 0.0059 -0.0111 0.0029 -0.0069 0.0691
6 -0.1284 -0.0049 -0.0076 0.0132 0.0065 0.0083 -0.0372 0.0484
7 0.0951 -0.3793 -0.3225 -0.0831 -0.0762 -0.0323 -0.0161 -0.0203
8 0.0562 -0.3213 -0.3999 -0.0777 -0.0267 -0.0767 0.0175 0.0180
9 0.5289 -0.0707 -0.0673 -0.1283 -0.0540 -0.0264 -0.2680 0.0110
10 -0.0707 0.4069 0.3872 0.1141 -0.0226 -0.0314 -0.0407 0.0021
11 -0.0673 0.3872 0.4255 0.1071 -0.0289 -0.0137 -0.0406 -0.0041
12 -0.1283 0.1141 0.1071 0.1225 -0.0495 -0.0506 -0.0125 0.0019
13 -0.0540 -0.0226 -0.0289 -0.0495 0.2786 0.2832 0.0615 0.0019
14 -0.0264 -0.0314 -0.0137 -0.0506 0.2832 0.3519 0.0137 -0.0030
15 -0.2680 -0.0407 -0.0406 -0.0125 0.0615 0.0137 0.3657 0.0073
16 0.0110 0.0021 -0.0041 0.0019 0.0019 -0.0030 0.0073 0.2109
17 -0.0036 0.0032 0.0036 0.0004 0.0018 0.0017 0.0003 -0.1108
18 -0.0121 0.0020 0.0092 -0.0001 -0.0018 0.0045 -0.0005 -0.0913
19 0.0106 -0.0016 0.0004 -0.0002 -0.0022 -0.0003 -0.0008 -0.0242
20 0.0118 -0.0006 0.0004 -0.0016 -0.0011 -0.0012 0.0035 0.0213
21 -0.0142 0.0047 0.0017 0.0022 0.0026 0.0017 -0.0026 0.0172
22 -0.0028 0.0062 -0.0008 -0.0027 -0.1932 -0.2132 0.0027 -0.0017
23 -0.0059 0.0001 0.0070 0.0006 -0.2185 -0.2678 0.0081 0.0006
24 0.0025 -0.0018 0.0006 -0.0097 0.0324 0.0417 -0.0433 -0.0008
17 18 19 20 21 22 23 24
1 0.0210 0.0095 -0.0076 -0.0257 -0.0083 -0.0025 -0.0017 0.0032
2 -0.0437 -0.0286 -0.0071 -0.0040 -0.0049 -0.0006 -0.0048 0.0036
3 -0.0342 -0.0092 -0.0154 -0.0275 -0.0049 0.0008 -0.0015 0.0032
4 0.0730 0.0643 -0.1495 0.0467 -0.1221 0.0035 0.0035 -0.0027
5 -0.0982 -0.0337 0.0402 -0.0671 0.0586 0.0021 0.0073 -0.0071
6 -0.0249 -0.0934 -0.1093 0.0579 -0.1854 -0.0004 0.0026 -0.0068
7 -0.0083 0.0247 0.0145 0.0098 -0.0196 -0.0183 -0.0094 -0.0324
8 0.0021 -0.0276 -0.0010 0.0029 0.0005 -0.0134 -0.0162 -0.0375
9 -0.0036 -0.0121 0.0106 0.0118 -0.0142 -0.0028 -0.0059 0.0025
10 0.0032 0.0020 -0.0016 -0.0006 0.0047 0.0062 0.0001 -0.0018
11 0.0036 0.0092 0.0004 0.0004 0.0017 -0.0008 0.0070 0.0006
12 0.0004 -0.0001 -0.0002 -0.0016 0.0022 -0.0027 0.0006 -0.0097
13 0.0018 -0.0018 -0.0022 -0.0011 0.0026 -0.1932 -0.2185 0.0324
14 0.0017 0.0045 -0.0003 -0.0012 0.0017 -0.2132 -0.2678 0.0417
15 0.0003 -0.0005 -0.0008 0.0035 -0.0026 0.0027 0.0081 -0.0433
16 -0.1108 -0.0913 -0.0242 0.0213 0.0172 -0.0017 0.0006 -0.0008
17 0.1413 0.0703 0.0192 -0.0060 -0.0093 0.0001 -0.0015 0.0016
18 0.0703 0.1009 -0.0088 0.0054 0.0137 0.0008 -0.0006 0.0008
19 0.0192 -0.0088 0.1717 -0.0497 0.1245 -0.0004 -0.0009 -0.0000
20 -0.0060 0.0054 -0.0497 0.0763 -0.0494 -0.0006 -0.0011 0.0001
21 -0.0093 0.0137 0.1245 -0.0494 0.1899 -0.0001 0.0003 0.0005
22 0.0001 0.0008 -0.0004 -0.0006 -0.0001 0.2063 0.2263 0.0019
23 -0.0015 -0.0006 -0.0009 -0.0011 0.0003 0.2263 0.2770 -0.0033
24 0.0016 0.0008 -0.0000 0.0001 0.0005 0.0019 -0.0033 0.0528
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.3629 [ -1.7432]
d_dipole_x/ = -0.2451 [ -1.1773]
d_dipole_x/ = 0.0324 [ 0.1558]
d_dipole_x/ = 0.9912 [ 4.7611]
d_dipole_x/ = -0.0333 [ -0.1597]
d_dipole_x/ = -0.1568 [ -0.7533]
d_dipole_x/ = 0.8064 [ 3.8733]
d_dipole_x/ = 0.5300 [ 2.5457]
d_dipole_x/ = 0.3997 [ 1.9198]
d_dipole_x/ = -0.6757 [ -3.2454]
d_dipole_x/ = -0.3684 [ -1.7696]
d_dipole_x/ = 0.0586 [ 0.2817]
d_dipole_x/ = -0.4632 [ -2.2247]
d_dipole_x/ = -0.1156 [ -0.5551]
d_dipole_x/ = -0.3693 [ -1.7741]
d_dipole_x/ = -0.5453 [ -2.6193]
d_dipole_x/ = 0.1960 [ 0.9414]
d_dipole_x/ = 0.2261 [ 1.0859]
d_dipole_x/ = -0.0432 [ -0.2076]
d_dipole_x/ = 0.0112 [ 0.0537]
d_dipole_x/ = -0.0284 [ -0.1362]
d_dipole_x/ = 0.2952 [ 1.4181]
d_dipole_x/ = -0.0154 [ -0.0742]
d_dipole_x/ = 0.0351 [ 0.1686]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.2850 [ -1.3688]
d_dipole_y/ = -0.7970 [ -3.8283]
d_dipole_y/ = -0.0912 [ -0.4383]
d_dipole_y/ = -0.0057 [ -0.0272]
d_dipole_y/ = 1.2565 [ 6.0353]
d_dipole_y/ = 0.2880 [ 1.3835]
d_dipole_y/ = 0.5756 [ 2.7645]
d_dipole_y/ = 0.7274 [ 3.4938]
d_dipole_y/ = 0.2793 [ 1.3415]
d_dipole_y/ = -0.3369 [ -1.6182]
d_dipole_y/ = -0.6689 [ -3.2129]
d_dipole_y/ = 0.0835 [ 0.4011]
d_dipole_y/ = -0.1551 [ -0.7449]
d_dipole_y/ = -0.3927 [ -1.8863]
d_dipole_y/ = -0.3073 [ -1.4762]
d_dipole_y/ = 0.1987 [ 0.9545]
d_dipole_y/ = -0.3776 [ -1.8137]
d_dipole_y/ = -0.0496 [ -0.2383]
d_dipole_y/ = -0.0330 [ -0.1586]
d_dipole_y/ = 0.0402 [ 0.1933]
d_dipole_y/ = 0.0504 [ 0.2419]
d_dipole_y/ = -0.0111 [ -0.0535]
d_dipole_y/ = 0.2998 [ 1.4400]
d_dipole_y/ = 0.0340 [ 0.1631]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0253 [ -0.1215]
d_dipole_z/ = -0.1227 [ -0.5896]
d_dipole_z/ = -0.3441 [ -1.6528]
d_dipole_z/ = -0.1771 [ -0.8507]
d_dipole_z/ = 0.3159 [ 1.5171]
d_dipole_z/ = 0.7495 [ 3.5999]
d_dipole_z/ = 0.3080 [ 1.4794]
d_dipole_z/ = 0.2260 [ 1.0856]
d_dipole_z/ = 1.3120 [ 6.3016]
d_dipole_z/ = -0.1782 [ -0.8559]
d_dipole_z/ = -0.1638 [ -0.7870]
d_dipole_z/ = -0.4413 [ -2.1196]
d_dipole_z/ = -0.2284 [ -1.0969]
d_dipole_z/ = -0.1274 [ -0.6122]
d_dipole_z/ = -1.0649 [ -5.1149]
d_dipole_z/ = 0.2834 [ 1.3610]
d_dipole_z/ = -0.1197 [ -0.5748]
d_dipole_z/ = -0.3705 [ -1.7798]
d_dipole_z/ = -0.0513 [ -0.2464]
d_dipole_z/ = 0.0290 [ 0.1394]
d_dipole_z/ = 0.0107 [ 0.0513]
d_dipole_z/ = 0.0313 [ 0.1504]
d_dipole_z/ = 0.0101 [ 0.0487]
d_dipole_z/ = 0.3742 [ 1.7974]
triangle hessian written to /anfhome/eric.bylaska/Work/SNWC/arrows-183691/dft-pbe-183691.hess
derivative dipole written to /anfhome/eric.bylaska/Work/SNWC/arrows-183691/dft-pbe-183691.fd_ddipole
Deleting state for dft with suffix hess
/anfhome/eric.bylaska/Work/SNWC/arrows-183691/dft-pbe-183691.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 -1.2476877D+00 -2.8960760D+00 3.4237643D-01 1.8998400D+01
C 2 -1.4498420D-01 -7.2876019D-01 1.3254834D+00 1.2000000D+01
C 3 1.0898406D+00 8.3741867D-01 -8.0410427D-01 1.2000000D+01
O 4 2.6505568D+00 2.4263009D+00 -3.2950135D-01 1.5994910D+01
O 5 2.7942014D-01 3.1615421D-01 -3.1657957D+00 1.5994910D+01
F 6 -2.0239649D+00 6.7042196D-01 2.4164261D+00 1.8998400D+01
H 7 1.2313853D+00 -1.2788088D+00 2.7768592D+00 1.0078250D+00
H 8 -9.1370478D-01 -1.0944636D+00 -3.0863988D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 5.44073D+00
2 4.67679D+00 1.20334D+01
3 1.74671D+00 3.92216D+00 4.84912D+00
4 -7.18297D+00 -4.62947D+00 -2.48510D+00 4.31007D+01
5 -3.90049D+00 -9.36319D+00 -1.85824D+00 -1.21801D+00 3.21338D+01
6 -1.87150D+00 -1.94751D+00 -5.58592D+00 7.11634D+00 -4.45624D+00 4.35099D+01
7 -4.63154D-01 -1.30030D+00 1.79868D-01 -6.21355D+00 5.79920D-01 6.10989D-01 4.73038D+01
8 -1.34027D+00 -1.81545D+00 4.02756D-01 -3.28831D-01 -6.55328D+00 3.57929D+00 3.11770D+01 4.94654D+01
9 -1.25276D+00 -1.66438D+00 -1.14708D-02 2.71008D+00 4.91403D+00 -1.06992D+01 7.92201D+00 4.68103D+00 4.40740D+01
10 -2.11964D-01 -3.99585D-01 2.78376D-01 -6.62055D-01 -2.15270D+00 -3.54659D-01 -2.73780D+01 -2.31916D+01 -5.10545D+00 2.54383D+01
11 -2.26675D-01 -4.22312D-01 2.46737D-01 -2.06273D+00 -1.09150D+00 -5.46124D-01 -2.32808D+01 -2.88650D+01 -4.85896D+00 2.42055D+01
12 4.69284D-01 5.76635D-01 1.15367D-01 3.15690D-01 4.26712D-01 9.51240D-01 -5.99531D+00 -5.61105D+00 -9.26180D+00 7.13112D+00
13 1.53175D-01 1.13320D-01 2.74114D-01 7.53060D-01 -8.00845D-01 4.66943D-01 -5.49898D+00 -1.93035D+00 -3.90032D+00 -1.41537D+00
14 1.25006D-01 1.80667D-01 4.79994D-01 -3.54609D-01 2.09341D-01 6.01825D-01 -2.33228D+00 -5.53917D+00 -1.90403D+00 -1.96368D+00
15 2.64882D-01 3.57028D-01 1.81834D-01 -1.63174D+00 -4.98939D-01 -2.68735D+00 -1.16442D+00 1.26402D+00 -1.93470D+01 -2.54570D+00
16 1.16823D+00 5.07730D-01 2.81018D-01 -1.26537D+01 4.57461D+00 3.20704D+00 -1.34709D+00 1.19140D+00 7.28019D-01 1.22507D-01
17 1.10562D+00 -2.29962D+00 -1.80254D+00 4.83566D+00 -6.50554D+00 -1.64638D+00 -5.51152D-01 1.39888D-01 -2.41555D-01 1.83000D-01
18 5.02330D-01 -1.50670D+00 -4.86044D-01 4.25868D+00 -2.23504D+00 -6.18794D+00 1.63588D+00 -1.82954D+00 -8.03164D-01 1.16297D-01
19 -1.73859D+00 -1.62373D+00 -3.51083D+00 -4.29870D+01 1.15658D+01 -3.14260D+01 4.17752D+00 -2.98069D-01 3.04012D+00 -3.94197D-01
20 -5.87076D+00 -9.20388D-01 -6.29555D+00 1.34157D+01 -1.93090D+01 1.66433D+01 2.83203D+00 8.44306D-01 3.40407D+00 -1.49872D-01
21 -1.90151D+00 -1.11141D+00 -1.12079D+00 -3.51181D+01 1.68536D+01 -5.33121D+01 -5.63409D+00 1.56044D-01 -4.08118D+00 1.17407D+00
22 -5.65721D-01 -1.26741D-01 1.91409D-01 1.01638D+00 6.16935D-01 -1.24736D-01 -5.27361D+00 -3.84077D+00 -8.11879D-01 1.54499D+00
23 -3.88368D-01 -1.09150D+00 -3.51044D-01 1.01972D+00 2.11241D+00 7.43602D-01 -2.70747D+00 -4.64487D+00 -1.69913D+00 3.28973D-02
24 7.42575D-01 8.15138D-01 7.22113D-01 -7.88955D-01 -2.03873D+00 -1.94864D+00 -9.30938D+00 -1.07742D+01 7.15453D-01 -4.48154D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 2.66025D+01
12 6.69445D+00 7.66064D+00
13 -1.80625D+00 -3.09619D+00 1.74186D+01
14 -8.55315D-01 -3.16368D+00 1.77046D+01 2.20009D+01
15 -2.54115D+00 -7.79548D-01 3.84690D+00 8.54749D-01 2.28628D+01
16 -2.32930D-01 1.11488D-01 1.08729D-01 -1.72454D-01 4.16786D-01 1.10988D+01
17 2.07178D-01 2.13937D-02 1.05482D-01 9.74348D-02 1.83854D-02 -5.83372D+00 7.43996D+00
18 5.26388D-01 -3.79604D-03 -1.03114D-01 2.58898D-01 -2.76673D-02 -4.80317D+00 3.70103D+00 5.30952D+00
19 8.89683D-02 -4.42042D-02 -5.52932D-01 -6.60119D-02 -1.90683D-01 -5.52168D+00 4.38709D+00 -2.01156D+00 1.70350D+02
20 8.74395D-02 -3.88174D-01 -2.73606D-01 -3.09836D-01 8.68423D-01 4.87098D+00 -1.37634D+00 1.22636D+00 -4.92851D+01 7.57478D+01
21 4.34142D-01 5.44720D-01 6.56224D-01 4.11151D-01 -6.45316D-01 3.93331D+00 -2.12897D+00 3.12185D+00 1.23524D+02 -4.89964D+01
22 -1.89481D-01 -6.63899D-01 -4.81091D+01 -5.31053D+01 6.62897D-01 -3.85315D-01 1.17616D-02 1.90845D-01 -3.61039D-01 -5.50491D-01
23 1.75072D+00 1.52901D-01 -5.44258D+01 -6.66986D+01 2.00662D+00 1.33834D-01 -3.46547D-01 -1.29402D-01 -9.26006D-01 -1.11874D+00
24 1.43333D-01 -2.42170D+00 8.06708D+00 1.03976D+01 -1.07970D+01 -1.86138D-01 3.62856D-01 1.89671D-01 -2.47666D-02 1.16066D-01
21 22 23 24
----- ----- ----- ----- -----
21 1.88424D+02
22 -1.19694D-01 2.04683D+02
23 3.38274D-01 2.24518D+02 2.74841D+02
24 5.20271D-01 1.89903D+00 -3.28471D+00 5.24370D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -129.30 -40.95 5.51 12.09 32.75 43.93
1 0.00213 0.05064 -0.01333 0.10033 0.02130 0.02015
2 -0.01795 -0.06892 -0.00181 -0.06787 0.00461 0.06645
3 -0.00473 -0.03877 0.02848 0.01850 0.14216 -0.05519
4 0.01652 0.07633 0.00291 -0.00486 0.03850 0.05744
5 -0.00337 -0.09908 0.00167 -0.00732 0.02654 0.03940
6 -0.05913 -0.00991 0.00359 0.00495 0.07963 -0.03842
7 -0.03783 0.03952 0.07644 -0.01984 -0.00985 0.03851
8 -0.03000 -0.04854 -0.06803 0.00348 -0.00638 0.06239
9 -0.11019 0.00867 -0.00530 0.00412 0.02819 -0.03156
10 -0.02882 0.03121 0.09080 -0.09782 -0.03139 -0.02570
11 -0.01984 -0.04425 -0.08195 0.07861 0.02887 0.12066
12 -0.16318 0.02304 -0.00588 0.01016 -0.02336 -0.01207
13 -0.07566 0.01787 0.12306 0.05920 -0.02500 0.10818
14 -0.06048 -0.00934 -0.11053 -0.07618 -0.07805 0.01021
15 -0.08490 0.00875 -0.01209 -0.00482 0.04858 -0.04213
16 0.03542 0.10019 0.00393 -0.08214 0.06069 0.09275
17 0.00033 -0.11513 0.05844 -0.06211 0.04047 0.04210
18 -0.02946 0.05538 -0.06828 -0.05980 0.09732 0.01719
19 0.05723 0.09884 -0.03740 -0.01427 0.07142 0.07391
20 0.02250 -0.13674 0.01035 0.07037 0.05310 0.00013
21 -0.08766 -0.04537 0.04518 0.04339 0.05899 -0.06840
22 -0.07322 0.02595 0.09810 0.11591 -0.00588 0.13922
23 -0.06047 -0.01693 -0.08911 -0.12428 -0.09169 -0.01668
24 -0.05005 -0.00503 -0.00646 -0.00659 0.09698 -0.04865
7 8 9 10 11 12
Frequency 55.60 243.31 287.81 417.12 542.18 582.21
1 -0.14605 0.03667 -0.01109 -0.10171 0.01686 -0.00111
2 0.00403 0.06707 -0.03472 -0.00868 -0.12833 0.03091
3 -0.04120 -0.06479 0.10072 0.06602 -0.04913 0.00437
4 -0.06285 -0.03245 -0.03460 0.02516 -0.08448 0.00503
5 -0.05117 0.06692 0.02050 -0.04594 -0.04548 0.01147
6 -0.00933 0.02740 -0.02474 0.01351 0.03425 0.02252
7 -0.04546 -0.00283 -0.03582 0.08244 0.01029 0.03172
8 -0.03735 0.04019 0.01875 0.03187 0.00318 -0.04523
9 0.00686 0.00073 -0.05560 0.00960 0.03198 -0.01401
10 -0.09868 0.07760 0.00627 0.05483 0.01762 -0.00291
11 0.00589 -0.01585 -0.04135 0.09759 0.03060 -0.01833
12 0.03257 -0.07441 0.01305 -0.09357 -0.08707 0.00120
13 0.04021 0.02632 0.09296 0.01891 0.03169 -0.04838
14 -0.09001 -0.06338 0.07886 0.03530 0.04475 0.05409
15 -0.01156 0.01332 -0.11675 0.04106 0.02454 -0.01817
16 0.00151 -0.08158 -0.02591 -0.02210 -0.00466 -0.01421
17 -0.02114 -0.06914 -0.03415 -0.08533 0.09708 -0.01019
18 0.05824 0.10795 0.06728 -0.04310 0.05847 0.01022
19 -0.05564 -0.01301 0.05500 -0.00955 -0.15185 -0.01680
20 -0.13084 0.05190 0.10186 -0.08017 -0.10454 0.01267
21 -0.04574 0.00412 -0.07753 0.03591 0.07033 0.04429
22 0.05339 -0.01347 0.02110 0.03261 0.10403 0.68758
23 -0.10212 -0.02691 0.13497 0.02454 -0.01910 -0.57701
24 -0.02318 0.06935 -0.22908 0.06093 -0.06128 -0.13082
13 14 15 16 17 18
Frequency 618.30 731.75 869.12 996.26 1062.84 1190.30
1 -0.02645 0.00210 -0.00083 -0.05753 -0.03061 -0.01817
2 -0.08322 -0.01946 0.01060 -0.08131 -0.02450 -0.02247
3 0.01135 -0.00669 -0.01002 -0.05136 -0.01895 -0.01025
4 -0.03054 -0.00890 0.02930 0.05698 0.20083 0.04273
5 0.04977 0.00706 -0.09078 0.17489 -0.05626 0.04105
6 -0.10613 0.00265 0.14707 0.12963 -0.01830 -0.03640
7 -0.02518 0.17808 -0.05699 -0.00516 -0.02382 0.00025
8 0.13681 -0.07418 0.11189 -0.01612 0.01668 -0.02790
9 -0.03868 -0.07873 0.00824 -0.02613 -0.04528 0.14933
10 0.08104 0.00414 0.04956 -0.02111 -0.01060 0.04705
11 0.02064 0.06616 0.01223 -0.01776 -0.02020 0.05020
12 0.06690 0.06564 0.02693 0.00073 0.00105 0.00612
13 -0.04165 -0.06502 -0.02599 0.01271 0.01641 -0.04587
14 -0.05695 -0.02250 -0.03566 0.01559 0.00658 -0.04448
15 0.01167 -0.07960 -0.12163 -0.00478 0.02775 -0.03993
16 0.01863 -0.04350 0.00468 0.03111 -0.10242 -0.01108
17 0.00275 0.01879 0.00736 -0.03225 0.06236 0.00387
18 0.00415 0.05158 -0.02319 -0.02324 0.03799 0.00421
19 0.05314 -0.08969 -0.09950 0.06482 0.26544 0.12192
20 0.05440 0.00109 -0.18847 0.21184 -0.00517 0.11812
21 -0.18622 0.07286 0.23592 0.13834 -0.05818 -0.08226
22 0.14243 -0.16426 -0.00326 -0.01187 0.02967 -0.08913
23 -0.20820 0.06755 -0.05032 0.03077 -0.00662 -0.01690
24 0.22104 0.12031 -0.00393 0.06949 0.03950 -0.65544
19 20 21 22 23 24
Frequency 1291.84 1303.25 1323.46 1813.01 3035.94 3615.26
1 0.01027 -0.00468 0.01106 0.00235 0.00036 0.00033
2 -0.00999 0.00438 0.00582 0.00355 -0.00069 0.00046
3 0.02173 -0.00209 -0.00418 0.00101 0.00008 0.00013
4 0.05412 0.01444 -0.07167 0.01029 -0.05260 -0.00099
5 0.10740 -0.03099 -0.01148 0.00397 0.02267 -0.00132
6 -0.03029 -0.02118 0.11127 -0.00610 -0.05849 -0.00025
7 -0.00432 -0.01091 0.00821 -0.15765 -0.00121 0.00299
8 0.00623 0.03686 -0.00089 -0.16001 -0.00176 0.00329
9 -0.01429 -0.13020 -0.11402 -0.04333 0.00020 0.00068
10 -0.01217 0.01039 0.01940 0.09841 0.00074 -0.00120
11 -0.01416 0.00292 0.02173 0.10104 0.00084 -0.00123
12 0.00229 0.02359 0.02419 0.02702 0.00023 -0.00050
13 0.00020 -0.00255 -0.00539 0.01213 -0.00018 0.03863
14 -0.00271 -0.01951 -0.01187 0.01363 0.00010 0.04523
15 0.01245 0.08473 0.05813 -0.00208 -0.00003 -0.00067
16 -0.01215 0.01596 -0.00310 -0.00038 -0.00005 0.00007
17 -0.00615 -0.00843 0.00509 0.00051 0.00042 0.00014
18 0.00162 0.01066 -0.02017 0.00198 0.00057 -0.00000
19 -0.34872 -0.35441 0.43140 -0.07028 0.62350 0.00301
20 -0.79855 0.25670 -0.21856 -0.02986 -0.26052 0.00224
21 -0.00915 0.43347 -0.42857 0.04239 0.67506 0.00092
22 -0.02294 -0.04950 -0.03738 0.01250 0.00138 -0.62835
23 0.00879 0.01351 0.01005 -0.00777 0.00180 -0.73540
24 -0.14655 -0.48123 -0.34165 0.16193 0.00263 0.00944
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -129.302 || 0.090 0.128 0.075
2 -40.954 || 0.058 -0.147 -0.139
3 5.511 || -0.072 0.041 0.073
4 12.089 || -0.188 0.055 -0.061
5 32.751 || 0.135 0.050 0.138
6 43.930 || 0.116 -0.241 -0.126
7 55.602 || -0.131 0.209 0.093
8 243.309 || -0.272 0.282 0.249
9 287.811 || 0.163 -0.338 0.650
10 417.120 || 0.200 -0.163 0.110
11 542.180 || -0.150 -0.175 0.224
12 582.212 || 1.137 -0.953 -0.078
13 618.300 || 0.302 0.509 -0.176
14 731.750 || 0.488 0.334 0.093
15 869.122 || 0.175 -0.018 1.073
16 996.260 || 0.129 1.814 0.913
17 1062.840 || 1.272 -0.560 -0.953
18 1190.302 || -0.249 -0.196 0.207
19 1291.842 || -0.277 -0.551 0.467
20 1303.253 || 0.434 0.223 2.129
21 1323.460 || -0.982 -0.494 -1.379
22 1813.009 || -1.521 -1.531 -0.637
23 3035.941 || -0.454 0.062 -0.287
24 3615.261 || -0.924 -1.121 -0.168
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -129.302 || 0.001308 0.030 1.275 0.254
2 -40.954 || 0.001922 0.044 1.873 0.373
3 5.511 || 0.000528 0.012 0.515 0.102
4 12.089 || 0.001814 0.042 1.769 0.352
5 32.751 || 0.001728 0.040 1.684 0.335
6 43.930 || 0.003791 0.087 3.696 0.736
7 55.602 || 0.003013 0.070 2.937 0.585
8 243.309 || 0.009344 0.216 9.109 1.814
9 287.811 || 0.024444 0.564 23.829 4.746
10 417.120 || 0.003405 0.079 3.319 0.661
11 542.180 || 0.004476 0.103 4.363 0.869
12 582.212 || 0.095694 2.208 93.287 18.579
13 618.300 || 0.016517 0.381 16.102 3.207
14 731.750 || 0.015515 0.358 15.125 3.012
15 869.122 || 0.051287 1.183 49.997 9.958
16 996.260 || 0.179450 4.140 174.937 34.841
17 1062.840 || 0.123136 2.841 120.039 23.907
18 1190.302 || 0.006215 0.143 6.059 1.207
19 1291.842 || 0.025919 0.598 25.267 5.032
20 1303.253 || 0.206856 4.772 201.654 40.162
21 1323.460 || 0.134852 3.111 131.461 26.182
22 1813.009 || 0.219567 5.066 214.045 42.630
23 3035.941 || 0.012667 0.292 12.348 2.459
24 3615.261 || 0.092684 2.138 90.353 17.995
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:5.8307D-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 5.45794D+00
2 4.70389D+00 1.19772D+01
3 1.73014D+00 3.84963D+00 4.81873D+00
4 -7.14822D+00 -4.58788D+00 -2.47275D+00 4.31677D+01
5 -3.94719D+00 -9.36014D+00 -1.78998D+00 -1.27945D+00 3.23017D+01
6 -1.96060D+00 -1.97038D+00 -5.59508D+00 7.02337D+00 -4.33090D+00 4.34963D+01
7 -5.64646D-01 -1.24817D+00 2.88237D-01 -6.32464D+00 5.48688D-01 7.75496D-01 4.72653D+01
8 -1.44126D+00 -1.81454D+00 4.82802D-01 -4.35904D-01 -6.53964D+00 3.77415D+00 3.11659D+01 4.94524D+01
9 -1.34498D+00 -1.71104D+00 1.48677D-02 2.59721D+00 4.92384D+00 -1.05517D+01 8.18992D+00 4.93442D+00 4.45721D+01
10 -1.78276D-01 -3.89714D-01 2.27898D-01 -6.30969D-01 -2.18812D+00 -4.56095D-01 -2.73754D+01 -2.31840D+01 -5.17343D+00 2.54250D+01
11 -2.05853D-01 -4.49339D-01 1.77548D-01 -2.04903D+00 -1.06126D+00 -6.06289D-01 -2.33084D+01 -2.88997D+01 -4.94569D+00 2.42116D+01
12 4.83430D-01 5.60992D-01 1.16513D-01 3.25204D-01 4.68038D-01 9.99632D-01 -5.64154D+00 -5.29934D+00 -8.87091D+00 7.11506D+00
13 1.69330D-01 1.00404D-01 2.49747D-01 7.57773D-01 -8.12730D-01 4.36011D-01 -5.46411D+00 -1.90513D+00 -3.87231D+00 -1.42310D+00
14 1.36142D-01 1.80325D-01 4.67679D-01 -3.51555D-01 1.82165D-01 5.61449D-01 -2.29295D+00 -5.50153D+00 -1.85584D+00 -1.97840D+00
15 3.05517D-01 2.77261D-01 1.33294D-01 -1.58587D+00 -4.85829D-01 -2.75771D+00 -9.60101D-01 1.43951D+00 -1.92398D+01 -2.61956D+00
16 1.19511D+00 5.48613D-01 3.11284D-01 -1.26144D+01 4.52625D+00 3.14761D+00 -1.44738D+00 1.11240D+00 6.49567D-01 1.25354D-01
17 1.09537D+00 -2.34305D+00 -1.83905D+00 4.83451D+00 -6.41880D+00 -1.58529D+00 -5.18947D-01 1.50291D-01 -2.70970D-01 1.83120D-01
18 4.84808D-01 -1.51742D+00 -4.93061D-01 4.26599D+00 -2.21532D+00 -6.24571D+00 1.76457D+00 -1.70128D+00 -7.07637D-01 6.71841D-02
19 -1.67786D+00 -1.39223D+00 -3.38759D+00 -4.28318D+01 1.13615D+01 -3.17866D+01 3.53596D+00 -8.22937D-01 2.51297D+00 -3.23499D-01
20 -5.94281D+00 -1.10784D+00 -6.40499D+00 1.33776D+01 -1.88955D+01 1.68930D+01 2.67063D+00 6.19700D-01 3.10875D+00 -1.10380D-01
21 -1.99761D+00 -1.38728D+00 -1.19251D+00 -3.51597D+01 1.72016D+01 -5.32424D+01 -4.81400D+00 8.64829D-01 -3.47946D+00 9.28922D-01
22 -5.58234D-01 -1.22303D-01 1.59327D-01 9.99260D-01 6.00756D-01 -1.98102D-01 -5.24512D+00 -3.83674D+00 -6.79500D-01 1.57365D+00
23 -3.64933D-01 -1.09010D+00 -3.84350D-01 1.03412D+00 2.01069D+00 6.44598D-01 -2.44271D+00 -4.42209D+00 -1.42456D+00 -1.57246D-02
24 6.44147D-01 6.25184D-01 6.71571D-01 -8.00935D-01 -1.78666D+00 -2.02322D+00 -8.73543D+00 -1.02477D+01 1.08349D+00 -6.93881D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 2.66320D+01
12 6.66830D+00 7.86532D+00
13 -1.79652D+00 -3.07365D+00 1.73917D+01
14 -8.51876D-01 -3.13843D+00 1.76765D+01 2.19721D+01
15 -2.58675D+00 -7.93093D-01 3.79894D+00 8.17236D-01 2.27587D+01
16 -2.18758D-01 1.44571D-01 1.24831D-01 -1.75901D-01 4.67413D-01 1.10952D+01
17 1.90834D-01 4.57976D-02 1.06320D-01 1.13363D-01 -2.81804D-02 -5.82732D+00 7.43386D+00
18 4.72571D-01 3.03952D-02 -1.25188D-01 2.47780D-01 -5.84803D-02 -4.79340D+00 3.71159D+00 5.29863D+00
19 1.72515D-01 1.24755D-02 -4.77679D-01 -6.07302D-02 1.06320D-01 -5.51348D+00 4.44241D+00 -2.01421D+00 1.70285D+02
20 9.75809D-02 -3.20801D-01 -2.32683D-01 -2.45206D-01 8.51148D-01 4.90923D+00 -1.42511D+00 1.24709D+00 -4.91485D+01 7.55835D+01
21 1.83426D-01 6.72466D-01 4.83022D-01 2.94263D-01 -9.37506D-01 4.04668D+00 -2.14225D+00 3.09312D+00 1.23883D+02 -4.88873D+01
22 -1.27403D-01 -4.94586D-01 -4.81756D+01 -5.31796D+01 6.24591D-01 -3.22783D-01 5.81332D-02 1.42959D-01 -2.74736D-01 -3.73649D-01
23 1.70590D+00 2.94965D-01 -5.45493D+01 -6.68135D+01 1.82600D+00 1.25054D-01 -2.59555D-01 -1.28621D-01 -9.04687D-01 -9.34965D-01
24 -1.08406D-01 -2.32384D+00 7.94417D+00 1.03130D+01 -1.09886D+01 -1.27036D-01 3.47202D-01 1.47507D-01 1.09233D-01 1.50203D-01
21 22 23 24
----- ----- ----- ----- -----
21 1.88128D+02
22 -4.70400D-01 2.04404D+02
23 -3.17408D-02 2.24183D+02 2.74492D+02
24 4.01809D-01 1.66831D+00 -3.49922D+00 5.23188D+01
center of mass
--------------
x = -0.03784290 y = 0.00514066 z = 0.02552502
moments of inertia (a.u.)
------------------
602.638166027422 -158.805915921157 135.591838887514
-158.805915921157 559.112260788119 36.715414766321
135.591838887514 36.715414766321 519.043112627098
Rotational Constants
--------------------
A= 0.177978 cm-1 ( 0.256065 K)
B= 0.105130 cm-1 ( 0.151255 K)
C= 0.078190 cm-1 ( 0.112496 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 28.536 kcal/mol ( 0.045476 au)
Thermal correction to Energy = 32.098 kcal/mol ( 0.051152 au)
Thermal correction to Enthalpy = 32.691 kcal/mol ( 0.052096 au)
Total Entropy = 77.149 cal/mol-K
- Translational = 39.579 cal/mol-K (mol. weight = 96.0023)
- Rotational = 26.491 cal/mol-K (symmetry # = 1)
- Vibrational = 11.079 cal/mol-K
Cv (constant volume heat capacity) = 18.725 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 12.766 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 -0.13068 0.06780 0.01475 0.07007 0.02900 -0.00521
2 -0.01572 -0.09979 -0.02186 -0.03869 0.03244 -0.00438
3 -0.04736 -0.04280 0.03788 0.03360 -0.09981 -0.09431
4 -0.05665 0.00981 -0.04629 0.08869 0.02902 -0.01281
5 -0.06939 -0.08595 0.01631 -0.03300 0.00075 0.00157
6 -0.01208 -0.00826 0.02221 0.00018 -0.02998 -0.09891
7 0.00246 -0.02835 0.02398 0.07551 0.07446 -0.01370
8 -0.08015 -0.02114 -0.03051 -0.06103 0.04307 -0.00129
9 0.01428 0.01728 0.02853 -0.02808 0.02749 -0.10153
10 0.05722 -0.07054 -0.01086 0.08685 0.07842 -0.01886
11 -0.14212 0.01244 -0.00191 -0.06274 0.02030 0.00443
12 0.04163 0.04359 0.04735 -0.05963 0.09071 -0.10369
13 -0.01115 -0.01161 0.12427 0.05110 0.10844 -0.00843
14 -0.01567 -0.00628 -0.10400 -0.08266 0.10583 -0.01050
15 0.00472 0.00825 0.01034 -0.01493 0.00197 -0.10131
16 -0.00975 -0.02822 -0.10408 0.10498 0.02174 -0.01845
17 -0.02019 -0.15176 0.02795 -0.01324 -0.01187 -0.00042
18 0.00558 0.01063 -0.09226 0.00290 -0.02633 -0.10608
19 -0.07880 0.02229 -0.09931 0.09991 0.00181 -0.01363
20 -0.13981 -0.07211 0.07016 -0.02351 -0.04420 0.00966
21 -0.01776 -0.01485 0.09290 -0.00687 -0.02121 -0.09506
22 -0.06076 0.02519 0.13503 0.04573 0.09692 -0.00465
23 0.02494 -0.03870 -0.11361 -0.07665 0.11259 -0.01356
24 -0.01918 -0.01486 0.00139 0.01128 -0.05108 -0.09908
7 8 9 10 11 12
P.Frequency 51.83 243.53 289.13 416.78 543.41 582.55
1 -0.08495 0.03201 -0.01266 -0.10387 0.01578 -0.00119
2 0.03143 0.06861 -0.03415 -0.00911 -0.12687 0.03238
3 -0.04228 -0.06767 0.10169 0.06443 -0.04941 0.00514
4 0.00310 -0.03570 -0.03571 0.02453 -0.08481 0.00633
5 -0.02266 0.06666 0.02326 -0.04775 -0.04545 0.01190
6 -0.01748 0.02584 -0.02589 0.01425 0.03541 0.02157
7 -0.00794 -0.00521 -0.03616 0.08143 0.00959 0.03279
8 0.00023 0.03902 0.02021 0.02957 0.00161 -0.04451
9 -0.00955 -0.00081 -0.05970 0.01087 0.03241 -0.01529
10 -0.09529 0.07507 0.00749 0.05269 0.01647 -0.00323
11 0.07803 -0.01593 -0.04076 0.09660 0.03016 -0.01834
12 0.01360 -0.07859 0.00268 -0.09204 -0.08748 0.00325
13 0.09729 0.02158 0.08958 0.01717 0.03175 -0.04985
14 -0.08557 -0.06632 0.07421 0.03416 0.04626 0.05259
15 -0.02679 0.01336 -0.11984 0.04340 0.02621 -0.02042
16 0.07792 -0.08574 -0.02751 -0.02313 -0.00688 -0.01431
17 0.00070 -0.06714 -0.03390 -0.08630 0.09715 -0.01067
18 0.07579 0.10270 0.06722 -0.04467 0.05766 0.00977
19 0.02684 -0.01801 0.05448 -0.00989 -0.15173 -0.01624
20 -0.10355 0.05068 0.10362 -0.08151 -0.10465 0.01297
21 -0.06982 0.00426 -0.07928 0.03693 0.07186 0.04408
22 0.13171 -0.01598 0.01785 0.03377 0.11422 0.68523
23 -0.11546 -0.03138 0.13066 0.02136 -0.02600 -0.57749
24 -0.03070 0.07265 -0.22639 0.06363 -0.06253 -0.12741
13 14 15 16 17 18
P.Frequency 616.84 733.51 870.89 1000.35 1065.08 1184.42
1 -0.02645 0.00196 -0.00172 -0.05803 -0.02894 -0.01772
2 -0.08370 -0.01948 0.00975 -0.08186 -0.02211 -0.02152
3 0.01213 -0.00616 -0.01058 -0.05088 -0.01735 -0.01033
4 -0.03168 -0.01001 0.02992 0.06135 0.20037 0.03971
5 0.04928 0.00696 -0.09202 0.17615 -0.05978 0.03866
6 -0.10476 0.00166 0.14791 0.13039 -0.02518 -0.03176
7 -0.02405 0.17871 -0.05546 -0.00520 -0.02371 0.00235
8 0.13708 -0.07484 0.11143 -0.01589 0.01641 -0.02761
9 -0.03511 -0.07741 0.00650 -0.02779 -0.04369 0.15309
10 0.08179 0.00485 0.05061 -0.02107 -0.01147 0.04587
11 0.02167 0.06711 0.01365 -0.01732 -0.02117 0.04932
12 0.06800 0.06614 0.02889 0.00178 -0.00025 0.00529
13 -0.04155 -0.06393 -0.02590 0.01199 0.01641 -0.04543
14 -0.05722 -0.02200 -0.03553 0.01460 0.00658 -0.04365
15 0.01454 -0.07599 -0.12051 -0.00411 0.02810 -0.04102
16 0.01747 -0.04516 0.00252 0.02675 -0.10229 -0.01220
17 0.00407 0.02045 0.00891 -0.02920 0.06254 0.00462
18 0.00515 0.05239 -0.02231 -0.02233 0.03858 0.00362
19 0.05473 -0.08656 -0.09609 0.07616 0.26186 0.14497
20 0.05273 0.00046 -0.18876 0.19996 -0.00768 0.11408
21 -0.18871 0.06753 0.23494 0.12783 -0.06228 -0.10279
22 0.13945 -0.17013 -0.00714 -0.01093 0.02994 -0.08870
23 -0.20643 0.07356 -0.04677 0.02875 -0.00659 -0.01717
24 0.21831 0.11928 0.00058 0.06766 0.04008 -0.64842
19 20 21 22 23 24
P.Frequency 1289.30 1298.27 1325.48 1809.91 3036.40 3613.32
1 0.01081 -0.00837 0.01017 0.00259 0.00035 0.00032
2 -0.00868 0.00181 0.00857 0.00338 -0.00069 0.00046
3 0.02191 -0.00367 -0.00505 0.00058 0.00011 0.00015
4 0.05194 0.02668 -0.06972 0.01001 -0.05252 -0.00107
5 0.10272 -0.03163 -0.02568 0.00407 0.02266 -0.00123
6 -0.02858 -0.04055 0.10459 -0.00627 -0.05866 -0.00028
7 -0.00539 -0.01283 0.00767 -0.15771 -0.00099 0.00284
8 0.00841 0.03394 0.00806 -0.16053 -0.00153 0.00317
9 -0.02620 -0.10060 -0.13773 -0.04409 0.00036 0.00050
10 -0.00879 0.00979 0.01851 0.09902 0.00061 -0.00118
11 -0.01109 0.00214 0.01949 0.10181 0.00072 -0.00122
12 0.00503 0.01854 0.02592 0.02648 0.00029 -0.00060
13 -0.00111 -0.00289 -0.00487 0.01168 -0.00037 0.03875
14 -0.00565 -0.01785 -0.01456 0.01316 -0.00012 0.04535
15 0.02065 0.06887 0.07358 -0.00250 -0.00004 -0.00059
16 -0.01147 0.01738 -0.00027 -0.00034 -0.00000 0.00006
17 -0.00619 -0.00924 0.00438 0.00062 0.00044 0.00010
18 0.00171 0.01444 -0.01775 0.00148 0.00056 0.00001
19 -0.35534 -0.40243 0.37749 -0.05436 0.62394 0.00377
20 -0.78700 0.35192 -0.12331 -0.02843 -0.25976 0.00132
21 0.00422 0.50569 -0.34010 0.02991 0.67485 0.00296
22 -0.02932 -0.04182 -0.04178 0.01384 0.00272 -0.62821
23 0.00995 0.00994 0.01081 -0.00883 0.00330 -0.73531
24 -0.20488 -0.41516 -0.41446 0.15059 0.00261 0.01012
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.142 0.027 -0.073
2 -0.000 || -0.135 0.086 0.082
3 -0.000 || 0.062 0.059 0.122
4 0.000 || -0.023 -0.038 0.015
5 0.000 || -0.037 -0.021 -0.124
6 0.000 || 0.083 0.136 0.095
7 51.830 || 0.209 -0.308 -0.131
8 243.530 || -0.271 0.267 0.262
9 289.127 || 0.163 -0.351 0.631
10 416.783 || 0.206 -0.172 0.114
11 543.414 || -0.138 -0.199 0.218
12 582.547 || 1.152 -0.945 -0.073
13 616.835 || 0.300 0.507 -0.176
14 733.507 || 0.472 0.324 0.068
15 870.886 || 0.177 -0.027 1.056
16 1000.347 || 0.163 1.804 0.881
17 1065.079 || 1.279 -0.599 -0.974
18 1184.424 || -0.254 -0.189 0.153
19 1289.297 || -0.196 -0.488 0.692
20 1298.268 || -0.253 -0.142 -1.789
21 1325.477 || 1.031 0.568 1.747
22 1809.907 || -1.529 -1.544 -0.663
23 3036.405 || -0.449 0.067 -0.285
24 3613.321 || -0.926 -1.122 -0.168
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.001142 0.026 1.114 0.222
2 -0.000 || 0.001402 0.032 1.367 0.272
3 -0.000 || 0.000968 0.022 0.943 0.188
4 0.000 || 0.000097 0.002 0.094 0.019
5 0.000 || 0.000749 0.017 0.730 0.145
6 0.000 || 0.001490 0.034 1.452 0.289
7 51.830 || 0.006726 0.155 6.557 1.306
8 243.530 || 0.009275 0.214 9.042 1.801
9 289.127 || 0.023757 0.548 23.160 4.613
10 416.783 || 0.003675 0.085 3.583 0.714
11 543.414 || 0.004604 0.106 4.488 0.894
12 582.547 || 0.096452 2.225 94.027 18.727
13 616.835 || 0.016399 0.378 15.986 3.184
14 733.507 || 0.014395 0.332 14.033 2.795
15 870.886 || 0.049687 1.146 48.437 9.647
16 1000.347 || 0.175848 4.057 171.426 34.142
17 1065.079 || 0.127583 2.943 124.374 24.771
18 1184.424 || 0.005350 0.123 5.216 1.039
19 1289.297 || 0.032741 0.755 31.918 6.357
20 1298.268 || 0.142332 3.284 138.752 27.634
21 1325.477 || 0.192326 4.437 187.489 37.341
22 1809.907 || 0.223748 5.162 218.121 43.442
23 3036.405 || 0.012450 0.287 12.137 2.417
24 3613.321 || 0.092935 2.144 90.597 18.044
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 60.9s wall: 85.9s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2F2H2O2 charge=0 mult=1
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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
in cosmo_initialize ...
solvent parameters
solvname_short: unkn
solvname_long: unknown
dielec: 78.4000
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.24768769 -2.89607602 0.34237643 1.280
2 -0.14498420 -0.72876019 1.32548342 2.096
3 1.08984062 0.83741867 -0.80410427 2.096
4 2.65055684 2.42630089 -0.32950135 1.576
5 0.27942014 0.31615421 -3.16579575 1.576
6 -2.02396494 0.67042196 2.41642610 1.280
7 1.23138530 -1.27880880 2.77685920 1.172
8 -0.91370478 -1.09446365 -3.08639880 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 54, 0 ) 0
2 ( 70, 0 ) 0
3 ( 54, 0 ) 0
4 ( 64, 0 ) 0
5 ( 55, 0 ) 0
6 ( 57, 0 ) 0
7 ( 32, 0 ) 0
8 ( 53, 0 ) 0
number of -cosmo- surface points = 439
molecular surface = 93.098 angstrom**2
molecular volume = 53.810 angstrom**3
G(cav/disp) = 1.325 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 9.000 1.280
2 6.000 2.096
3 6.000 2.096
4 8.000 1.576
5 8.000 1.576
6 9.000 1.280
7 1.000 1.172
8 1.000 1.172
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
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: 194
number of shells: 78
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
F 0.50 49 12.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 384
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=pbe formula=C2F2H2O2 charge=0 mult=1
Time after variat. SCF: 121.4
Time prior to 1st pass: 121.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840986
Stack Space remaining (MW): 96.85 96846436
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -427.2753282575 -6.75D+02 4.24D-07 4.20D-09 121.6
d= 0,ls=0.0,diis 2 -427.2753282555 2.01D-09 3.36D-07 2.68D-08 121.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96839194
Stack Space remaining (MW): 96.85 96846436
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -427.2877289589 -1.24D-02 1.67D-03 9.56D-03 122.3
d= 0,ls=0.0,diis 2 -427.2884286314 -7.00D-04 3.81D-04 2.14D-02 122.7
d= 0,ls=0.0,diis 3 -427.2902371011 -1.81D-03 1.44D-04 3.93D-03 123.0
d= 0,ls=0.0,diis 4 -427.2905172415 -2.80D-04 6.19D-05 4.72D-04 123.4
d= 0,ls=0.0,diis 5 -427.2905453011 -2.81D-05 2.39D-05 1.44D-04 123.7
d= 0,ls=0.0,diis 6 -427.2905573484 -1.20D-05 6.26D-06 5.60D-06 124.1
d= 0,ls=0.0,diis 7 -427.2905578629 -5.14D-07 2.00D-06 5.12D-07 124.4
Total DFT energy = -427.290557862863
One electron energy = -1080.082792608874
Coulomb energy = 454.736279119782
Exchange-Corr. energy = -49.205918687612
Nuclear repulsion energy = 247.377809511637
COSMO energy = -0.115935197797
Numeric. integr. density = 47.999996816053
Total iterative time = 3.0s
COSMO solvation results
-----------------------
gas phase energy = -427.275328255485
sol phase energy = -427.290557862863
(electrostatic) solvation energy = 0.015229607378 ( 9.56 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.430449D+01
MO Center= -1.1D+00, 3.5D-01, 1.3D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.549259 6 F s 147 0.465815 6 F s
155 0.026010 6 F s
Vector 2 Occ=2.000000D+00 E=-2.430342D+01
MO Center= -6.6D-01, -1.5D+00, 1.8D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.549265 1 F s 2 0.465786 1 F s
10 0.026735 1 F s
Vector 3 Occ=2.000000D+00 E=-1.883158D+01
MO Center= 1.5D-01, 1.7D-01, -1.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553246 5 O s 118 0.462016 5 O s
126 0.036285 5 O s
Vector 4 Occ=2.000000D+00 E=-1.878478D+01
MO Center= 1.4D+00, 1.3D+00, -1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.553221 4 O s 89 0.462021 4 O s
97 0.041811 4 O s
Vector 5 Occ=2.000000D+00 E=-1.007612D+01
MO Center= -7.7D-02, -3.9D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565961 2 C s 31 0.451180 2 C s
39 0.094295 2 C s 56 -0.025879 2 C dyy
58 -0.025898 2 C dzz 35 0.025487 2 C s
Vector 6 Occ=2.000000D+00 E=-1.005185D+01
MO Center= 5.8D-01, 4.4D-01, -4.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565800 3 C s 60 0.451077 3 C s
68 0.089547 3 C s 64 0.029801 3 C s
Vector 7 Occ=2.000000D+00 E=-1.183985D+00
MO Center= -7.5D-01, -4.7D-01, 7.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.397549 6 F s 6 0.354471 1 F s
155 0.284806 6 F s 10 0.264122 1 F s
35 0.166686 2 C s 147 -0.132150 6 F s
2 -0.118379 1 F s 146 -0.086904 6 F s
1 -0.077871 1 F s 31 -0.066313 2 C s
Vector 8 Occ=2.000000D+00 E=-1.129675D+00
MO Center= -7.5D-01, -6.5D-01, 6.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.434811 1 F s 151 -0.397667 6 F s
10 0.297694 1 F s 155 -0.262869 6 F s
2 -0.142816 1 F s 147 0.130054 6 F s
1 -0.093840 1 F s 146 0.085462 6 F s
37 -0.072047 2 C py 33 -0.053082 2 C py
Vector 9 Occ=2.000000D+00 E=-1.047407D+00
MO Center= 5.3D-01, 4.6D-01, -9.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.388969 5 O s 93 0.282077 4 O s
64 0.243688 3 C s 126 0.222269 5 O s
97 0.151242 4 O s 118 -0.129331 5 O s
60 -0.099800 3 C s 89 -0.095568 4 O s
68 0.088382 3 C s 117 -0.084909 5 O s
Vector 10 Occ=2.000000D+00 E=-9.780548D-01
MO Center= 7.3D-01, 6.5D-01, -7.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.394451 4 O s 122 -0.350873 5 O s
97 0.261492 4 O s 126 -0.200809 5 O s
89 -0.134109 4 O s 118 0.115890 5 O s
88 -0.088100 4 O s 65 0.086922 3 C px
66 0.081824 3 C py 64 0.075818 3 C s
Vector 11 Occ=2.000000D+00 E=-6.951790D-01
MO Center= -8.4D-02, -2.4D-01, 4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.435562 2 C s 64 0.194316 3 C s
151 -0.171355 6 F s 6 -0.165365 1 F s
155 -0.154491 6 F s 10 -0.146779 1 F s
31 -0.137169 2 C s 93 -0.118304 4 O s
43 -0.101437 2 C s 122 -0.097438 5 O s
Vector 12 Occ=2.000000D+00 E=-5.895700D-01
MO Center= 1.2D-01, 1.2D-01, -1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.277098 3 C s 125 0.179347 5 O pz
123 0.164235 5 O px 124 0.161974 5 O py
93 -0.151227 4 O s 97 -0.140999 4 O s
186 -0.132098 8 H s 129 0.123680 5 O pz
185 -0.124171 8 H s 121 0.122693 5 O pz
Vector 13 Occ=2.000000D+00 E=-5.549501D-01
MO Center= -1.7D-01, -2.2D-01, 7.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.158184 1 F pz 67 -0.154544 3 C pz
153 -0.154530 6 F py 38 0.139712 2 C pz
13 0.130188 1 F pz 37 -0.122494 2 C py
64 -0.122764 3 C s 157 -0.122034 6 F py
124 0.113517 5 O py 36 -0.111465 2 C px
Vector 14 Occ=2.000000D+00 E=-5.266327D-01
MO Center= -6.7D-01, -3.2D-01, 7.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.217985 6 F px 37 0.192864 2 C py
7 -0.174460 1 F px 156 0.162609 6 F px
154 -0.158282 6 F pz 148 0.150766 6 F px
155 -0.143266 6 F s 11 -0.136104 1 F px
33 0.127422 2 C py 36 -0.121626 2 C px
Vector 15 Occ=2.000000D+00 E=-5.204796D-01
MO Center= -2.6D-01, -6.4D-01, 6.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.249706 1 F py 12 0.198013 1 F py
36 -0.176209 2 C px 4 0.173387 1 F py
38 -0.172008 2 C pz 43 -0.139102 2 C s
154 -0.135512 6 F pz 176 -0.133786 7 H s
39 -0.127764 2 C s 32 -0.118440 2 C px
Vector 16 Occ=2.000000D+00 E=-4.435260D-01
MO Center= 1.1D+00, 9.9D-01, -2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.258783 4 O s 93 0.237950 4 O s
94 0.220353 4 O px 95 0.213420 4 O py
90 0.157557 4 O px 98 0.155143 4 O px
91 0.153097 4 O py 99 0.149256 4 O py
66 -0.135522 3 C py 125 0.129012 5 O pz
Vector 17 Occ=2.000000D+00 E=-4.322773D-01
MO Center= 3.0D-01, 4.1D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.171751 5 O py 153 -0.167462 6 F py
65 0.162433 3 C px 95 -0.154056 4 O py
66 -0.153184 3 C py 128 -0.137543 5 O py
157 -0.137392 6 F py 94 0.122428 4 O px
99 -0.118071 4 O py 120 -0.117406 5 O py
Vector 18 Occ=2.000000D+00 E=-4.095999D-01
MO Center= -3.2D-01, -5.6D-02, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.176192 1 F px 125 -0.175380 5 O pz
153 0.164253 6 F py 154 -0.157922 6 F pz
123 0.152551 5 O px 11 0.150712 1 F px
157 0.141864 6 F py 129 -0.137969 5 O pz
152 0.137342 6 F px 158 -0.137307 6 F pz
Vector 19 Occ=2.000000D+00 E=-3.983363D-01
MO Center= -4.6D-01, -3.4D-01, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.230783 1 F pz 154 -0.219435 6 F pz
13 0.201849 1 F pz 158 -0.188894 6 F pz
152 -0.173918 6 F px 5 0.161750 1 F pz
150 -0.153403 6 F pz 156 -0.147316 6 F px
7 -0.126186 1 F px 8 -0.123608 1 F py
Vector 20 Occ=2.000000D+00 E=-3.815418D-01
MO Center= -3.8D-01, -7.5D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.274660 1 F px 11 0.242936 1 F px
8 -0.200387 1 F py 3 0.191872 1 F px
12 -0.172025 1 F py 154 -0.145341 6 F pz
126 -0.143328 5 O s 4 -0.140105 1 F py
125 0.127383 5 O pz 124 -0.126635 5 O py
Vector 21 Occ=2.000000D+00 E=-3.735352D-01
MO Center= -6.5D-01, -2.7D-01, 4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.252147 6 F py 9 0.235897 1 F pz
157 0.220833 6 F py 13 0.203039 1 F pz
152 0.199124 6 F px 156 0.179161 6 F px
149 0.175686 6 F py 5 0.164101 1 F pz
148 0.139419 6 F px 124 -0.128214 5 O py
Vector 22 Occ=2.000000D+00 E=-3.417535D-01
MO Center= 1.7D-03, -1.8D-02, 4.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.200925 6 F pz 96 0.186110 4 O pz
158 0.179049 6 F pz 176 -0.163819 7 H s
100 0.161328 4 O pz 150 0.140795 6 F pz
9 0.130305 1 F pz 72 0.128894 3 C s
92 0.127477 4 O pz 153 -0.127689 6 F py
Vector 23 Occ=2.000000D+00 E=-3.179022D-01
MO Center= 6.6D-01, 6.2D-01, -9.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.256498 5 O px 127 0.228310 5 O px
124 -0.220448 5 O py 94 -0.207678 4 O px
95 0.203488 4 O py 128 -0.192698 5 O py
98 -0.175825 4 O px 119 0.173891 5 O px
99 0.170377 4 O py 120 -0.149688 5 O py
Vector 24 Occ=2.000000D+00 E=-2.746305D-01
MO Center= 8.7D-01, 7.7D-01, -1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.345024 4 O pz 100 0.309267 4 O pz
92 0.238553 4 O pz 125 0.145687 5 O pz
38 0.121037 2 C pz 95 -0.104652 4 O py
129 0.102939 5 O pz 154 -0.101754 6 F pz
35 -0.099909 2 C s 121 0.099718 5 O pz
Vector 25 Occ=0.000000D+00 E=-8.979228D-02
MO Center= 5.7D-01, 4.7D-01, -2.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.352643 3 C px 70 -0.299184 3 C py
65 0.264283 3 C px 66 -0.248080 3 C py
98 -0.199630 4 O px 99 0.198236 4 O py
94 -0.184055 4 O px 95 0.167868 4 O py
61 0.165794 3 C px 62 -0.157288 3 C py
Vector 26 Occ=0.000000D+00 E=-1.950594D-02
MO Center= -1.1D-01, -6.2D-01, -6.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.974728 7 H s 188 0.753416 8 H s
43 -0.725897 2 C s 72 0.573552 3 C s
44 -0.448721 2 C px 101 -0.424620 4 O s
68 0.352099 3 C s 73 0.292285 3 C px
74 0.271669 3 C py 46 -0.206500 2 C pz
Vector 27 Occ=0.000000D+00 E= 1.068115D-02
MO Center= 9.9D-01, -6.6D-02, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.149682 7 H s 43 -1.229189 2 C s
101 -0.827539 4 O s 188 -0.684939 8 H s
45 0.631274 2 C py 73 0.583489 3 C px
68 0.559149 3 C s 46 -0.545246 2 C pz
14 0.506936 1 F s 39 -0.502958 2 C s
Vector 28 Occ=0.000000D+00 E= 1.526852D-02
MO Center= 4.4D-01, -2.5D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.969825 2 C s 72 -2.871018 3 C s
178 -1.856513 7 H s 74 1.254711 3 C py
75 -1.012728 3 C pz 44 1.004204 2 C px
101 -0.935531 4 O s 73 0.848787 3 C px
45 0.842594 2 C py 188 0.765672 8 H s
Vector 29 Occ=0.000000D+00 E= 2.850392D-02
MO Center= -3.1D-01, 9.0D-02, 8.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.714147 3 C s 39 1.531504 2 C s
159 -1.269085 6 F s 44 -0.975753 2 C px
75 0.818396 3 C pz 46 0.776486 2 C pz
43 -0.766078 2 C s 73 -0.571153 3 C px
40 -0.311495 2 C px 74 -0.301268 3 C py
Vector 30 Occ=0.000000D+00 E= 5.121043D-02
MO Center= -4.9D-02, 1.5D-01, -8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.278866 2 C s 188 -1.887420 8 H s
72 1.466195 3 C s 68 1.422104 3 C s
101 -1.291153 4 O s 178 -1.254280 7 H s
75 -1.118124 3 C pz 74 1.107837 3 C py
130 -0.686809 5 O s 14 -0.655682 1 F s
Vector 31 Occ=0.000000D+00 E= 6.592045D-02
MO Center= 8.6D-02, 4.0D-02, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.735791 3 C px 72 -2.014819 3 C s
44 -1.942533 2 C px 130 1.743814 5 O s
46 -1.637484 2 C pz 75 1.408185 3 C pz
43 1.331746 2 C s 101 -1.171326 4 O s
74 0.906710 3 C py 39 0.842068 2 C s
Vector 32 Occ=0.000000D+00 E= 6.875653D-02
MO Center= 6.4D-01, 6.0D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.758993 2 C s 72 -4.016442 3 C s
75 -3.393277 3 C pz 73 1.316231 3 C px
101 1.163828 4 O s 46 0.796891 2 C pz
45 0.677740 2 C py 130 -0.461976 5 O s
178 -0.446437 7 H s 102 -0.433245 4 O px
Vector 33 Occ=0.000000D+00 E= 7.957872D-02
MO Center= 5.7D-01, -2.3D-01, -4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.022214 3 C s 43 -5.584933 2 C s
74 -3.815337 3 C py 130 -2.160294 5 O s
188 -1.707694 8 H s 46 1.337253 2 C pz
73 -1.307315 3 C px 44 -1.062736 2 C px
75 0.948002 3 C pz 159 -0.806556 6 F s
Vector 34 Occ=0.000000D+00 E= 8.657791D-02
MO Center= -4.7D-02, 1.9D-02, 4.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.949073 3 C s 43 5.468802 2 C s
178 -2.027679 7 H s 73 1.841473 3 C px
130 1.820767 5 O s 188 1.672904 8 H s
44 1.276852 2 C px 45 1.254156 2 C py
68 1.201699 3 C s 101 -1.168660 4 O s
Vector 35 Occ=0.000000D+00 E= 1.033837D-01
MO Center= 2.0D-01, -3.6D-01, 7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.948926 3 C s 43 -9.870038 2 C s
178 -6.136072 7 H s 46 6.054546 2 C pz
75 4.630409 3 C pz 45 -4.116827 2 C py
73 -2.101536 3 C px 74 -1.898981 3 C py
188 1.326717 8 H s 101 -1.283440 4 O s
Vector 36 Occ=0.000000D+00 E= 1.122320D-01
MO Center= 2.5D-02, -5.6D-01, -7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.268653 2 C s 72 -14.352751 3 C s
75 -3.723951 3 C pz 44 3.516733 2 C px
178 -2.802932 7 H s 46 -2.745274 2 C pz
74 2.395772 3 C py 39 1.943971 2 C s
68 -1.871145 3 C s 45 1.576240 2 C py
Vector 37 Occ=0.000000D+00 E= 1.209610D-01
MO Center= -3.0D-01, -8.2D-01, -5.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.232614 3 C s 39 -1.953374 2 C s
187 1.956028 8 H s 43 -1.639721 2 C s
188 -1.414094 8 H s 44 -1.037337 2 C px
46 1.005922 2 C pz 130 -0.782560 5 O s
126 -0.739933 5 O s 177 0.694987 7 H s
Vector 38 Occ=0.000000D+00 E= 1.242828D-01
MO Center= 3.7D-01, -5.1D-01, 9.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.184288 2 C s 72 -13.564464 3 C s
178 -4.373536 7 H s 75 -2.665101 3 C pz
44 2.443771 2 C px 74 2.173631 3 C py
45 2.090788 2 C py 73 1.920068 3 C px
159 -1.677425 6 F s 68 -1.649757 3 C s
Vector 39 Occ=0.000000D+00 E= 1.413024D-01
MO Center= 1.5D-01, -1.5D-01, 5.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.829631 2 C s 72 4.043494 3 C s
177 -2.263432 7 H s 46 1.749999 2 C pz
43 -1.687952 2 C s 130 -1.503018 5 O s
73 -1.392976 3 C px 68 -1.220058 3 C s
187 0.938382 8 H s 74 -0.855936 3 C py
Vector 40 Occ=0.000000D+00 E= 1.661220D-01
MO Center= 2.2D-01, 1.3D-01, 5.8D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.927137 3 C s 43 -21.215394 2 C s
46 5.469096 2 C pz 75 4.388002 3 C pz
45 -3.848417 2 C py 74 -3.314380 3 C py
73 -2.786403 3 C px 44 -2.149674 2 C px
130 -2.048221 5 O s 101 -1.828361 4 O s
Vector 41 Occ=0.000000D+00 E= 1.836321D-01
MO Center= 2.1D-01, 7.7D-02, -1.4D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.253599 2 C s 72 -6.024543 3 C s
68 2.781343 3 C s 46 -2.493275 2 C pz
133 -2.286598 5 O pz 188 -1.925690 8 H s
71 -1.493347 3 C pz 39 1.477373 2 C s
75 -1.445662 3 C pz 130 -1.217976 5 O s
Vector 42 Occ=0.000000D+00 E= 1.905647D-01
MO Center= 4.4D-01, 4.1D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.726706 3 C s 101 -3.493771 4 O s
72 2.399485 3 C s 103 1.878956 4 O py
102 1.743387 4 O px 43 1.518974 2 C s
159 -1.384803 6 F s 64 -1.191802 3 C s
70 0.999456 3 C py 130 -0.997875 5 O s
Vector 43 Occ=0.000000D+00 E= 2.029082D-01
MO Center= 4.9D-01, 2.5D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.828611 2 C s 72 -7.740135 3 C s
177 -3.110680 7 H s 44 3.080271 2 C px
178 -3.081490 7 H s 39 2.092714 2 C s
75 -1.712208 3 C pz 132 0.967574 5 O py
45 0.952316 2 C py 102 0.892170 4 O px
Vector 44 Occ=0.000000D+00 E= 2.147781D-01
MO Center= -1.5D-02, 6.3D-01, 1.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.999247 2 C s 72 -5.263057 3 C s
75 -3.380290 3 C pz 130 2.379849 5 O s
39 -2.363482 2 C s 45 1.856774 2 C py
159 1.688373 6 F s 133 1.511494 5 O pz
104 1.454915 4 O pz 103 1.427640 4 O py
Vector 45 Occ=0.000000D+00 E= 2.378228D-01
MO Center= 5.6D-01, 4.4D-02, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.102239 2 C s 43 -3.353328 2 C s
72 3.070217 3 C s 73 -2.797834 3 C px
102 1.811458 4 O px 14 -1.657453 1 F s
159 -1.516720 6 F s 16 -1.422406 1 F py
131 1.362022 5 O px 35 -1.155958 2 C s
Vector 46 Occ=0.000000D+00 E= 2.456876D-01
MO Center= 9.7D-01, 1.3D+00, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.516386 2 C s 72 -5.338154 3 C s
74 3.502440 3 C py 101 -3.382845 4 O s
75 -3.320446 3 C pz 73 2.442400 3 C px
132 -2.242038 5 O py 39 1.925835 2 C s
131 -1.874807 5 O px 187 -1.644690 8 H s
Vector 47 Occ=0.000000D+00 E= 2.533781D-01
MO Center= 1.7D-01, 3.8D-01, -2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.571506 3 C s 43 -7.124902 2 C s
39 -5.191098 2 C s 75 3.270527 3 C pz
68 2.951207 3 C s 101 -2.765655 4 O s
130 -2.616840 5 O s 187 2.220320 8 H s
14 2.081190 1 F s 73 -1.892557 3 C px
Vector 48 Occ=0.000000D+00 E= 2.654473D-01
MO Center= -3.2D-02, -3.8D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.836974 3 C s 43 -13.680325 2 C s
39 4.806130 2 C s 74 -4.330508 3 C py
75 3.594339 3 C pz 44 -3.037632 2 C px
101 -2.965050 4 O s 68 2.210408 3 C s
14 -1.860893 1 F s 103 1.777692 4 O py
Vector 49 Occ=0.000000D+00 E= 2.693569D-01
MO Center= -1.2D-02, 6.6D-01, -4.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.711167 3 C s 101 -3.451251 4 O s
43 -3.043746 2 C s 187 2.123178 8 H s
132 1.669042 5 O py 39 1.616406 2 C s
131 1.612522 5 O px 104 1.419948 4 O pz
130 -1.142461 5 O s 160 -1.135809 6 F px
Vector 50 Occ=0.000000D+00 E= 2.845519D-01
MO Center= -4.0D-01, -1.1D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.578539 2 C s 44 2.342336 2 C px
187 -2.220544 8 H s 132 -2.053869 5 O py
73 -1.880122 3 C px 101 1.798990 4 O s
161 -1.363217 6 F py 104 -1.165047 4 O pz
15 -1.097474 1 F px 39 1.058353 2 C s
Vector 51 Occ=0.000000D+00 E= 2.930398D-01
MO Center= 6.1D-01, 4.1D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.841648 5 O s 72 -7.053552 3 C s
43 3.932748 2 C s 68 -3.801491 3 C s
75 3.465794 3 C pz 187 -3.138652 8 H s
74 2.657465 3 C py 73 2.262311 3 C px
188 1.999937 8 H s 101 -1.866772 4 O s
Vector 52 Occ=0.000000D+00 E= 3.161206D-01
MO Center= -5.7D-01, -7.5D-02, 1.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.316526 3 C s 130 -7.321420 5 O s
68 3.173485 3 C s 73 -2.980346 3 C px
187 2.712632 8 H s 133 -1.959151 5 O pz
101 -1.855762 4 O s 131 1.760189 5 O px
74 -1.536558 3 C py 102 1.473263 4 O px
Vector 53 Occ=0.000000D+00 E= 3.251774D-01
MO Center= -1.2D-01, -8.2D-01, 4.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.000230 3 C s 130 -4.908120 5 O s
43 -4.523721 2 C s 187 3.810285 8 H s
74 -3.333544 3 C py 39 3.247848 2 C s
101 -3.119379 4 O s 159 -2.430182 6 F s
46 2.316283 2 C pz 73 -1.997598 3 C px
Vector 54 Occ=0.000000D+00 E= 3.271211D-01
MO Center= -7.5D-01, -1.8D-02, 5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.135500 5 O s 43 -4.123470 2 C s
101 -3.057878 4 O s 45 -2.395031 2 C py
159 2.377658 6 F s 72 2.009008 3 C s
133 1.787048 5 O pz 44 1.714190 2 C px
15 -1.646140 1 F px 39 1.560197 2 C s
Vector 55 Occ=0.000000D+00 E= 3.445714D-01
MO Center= -6.3D-01, -1.3D-01, 1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.491203 3 C s 43 -10.846270 2 C s
46 6.224575 2 C pz 130 -5.065200 5 O s
68 4.992292 3 C s 178 -4.060049 7 H s
75 3.759901 3 C pz 74 -2.907186 3 C py
45 -2.659893 2 C py 39 -2.616531 2 C s
Vector 56 Occ=0.000000D+00 E= 3.513415D-01
MO Center= -3.0D-02, -5.7D-01, 1.4D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.442163 2 C s 72 -10.356887 3 C s
39 7.281706 2 C s 178 -6.262412 7 H s
159 -5.459022 6 F s 130 5.240962 5 O s
14 -3.582075 1 F s 44 3.120708 2 C px
177 -2.949628 7 H s 74 2.511847 3 C py
Vector 57 Occ=0.000000D+00 E= 3.819500D-01
MO Center= 5.9D-01, 2.8D-01, 5.3D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.325195 3 C s 39 -8.554920 2 C s
43 -7.022491 2 C s 101 -5.934642 4 O s
72 4.792865 3 C s 159 2.733347 6 F s
177 2.522267 7 H s 44 -2.217701 2 C px
75 2.134722 3 C pz 64 -1.995161 3 C s
Vector 58 Occ=0.000000D+00 E= 3.836765D-01
MO Center= -4.9D-01, -7.4D-01, -8.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.383077 2 C s 14 -6.533175 1 F s
72 -4.671386 3 C s 187 3.617684 8 H s
101 -2.284150 4 O s 159 2.253251 6 F s
16 -2.221119 1 F py 68 -2.096739 3 C s
178 -1.895772 7 H s 10 1.871282 1 F s
Vector 59 Occ=0.000000D+00 E= 4.469184D-01
MO Center= 1.5D-01, -4.3D-01, 6.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.096145 2 C s 177 -3.601188 7 H s
35 -3.501673 2 C s 14 -3.333144 1 F s
130 -3.068910 5 O s 72 2.642060 3 C s
101 -2.491099 4 O s 42 -2.375846 2 C pz
56 -1.888556 2 C dyy 53 -1.730226 2 C dxx
Vector 60 Occ=0.000000D+00 E= 4.661310D-01
MO Center= -3.1D-01, -5.2D-01, -7.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 6.054529 8 H s 130 -2.388729 5 O s
43 2.140884 2 C s 41 -2.103185 2 C py
72 -1.863393 3 C s 131 1.769476 5 O px
132 1.769453 5 O py 177 -1.516764 7 H s
186 -1.517402 8 H s 71 1.470862 3 C pz
Vector 61 Occ=0.000000D+00 E= 4.968527D-01
MO Center= 1.5D-02, -6.0D-02, -2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.132085 2 C s 68 15.240768 3 C s
72 -13.593693 3 C s 14 -4.813220 1 F s
64 -3.974057 3 C s 41 -3.754304 2 C py
75 -3.727973 3 C pz 46 -3.438080 2 C pz
130 -3.450017 5 O s 45 2.797871 2 C py
Vector 62 Occ=0.000000D+00 E= 5.131469D-01
MO Center= 5.4D-01, -1.8D-01, 8.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.135538 2 C s 72 -10.349788 3 C s
68 -9.422521 3 C s 130 6.742979 5 O s
187 -5.819800 8 H s 101 4.152763 4 O s
64 3.471521 3 C s 74 2.736757 3 C py
132 -2.265954 5 O py 87 2.056967 3 C dzz
Vector 63 Occ=0.000000D+00 E= 5.407126D-01
MO Center= 4.6D-01, -2.4D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.868308 3 C s 42 4.749303 2 C pz
43 3.618769 2 C s 159 -2.965893 6 F s
130 -2.889650 5 O s 70 -2.746310 3 C py
177 -2.735544 7 H s 72 -1.933559 3 C s
187 1.886666 8 H s 39 1.866185 2 C s
Vector 64 Occ=0.000000D+00 E= 5.470621D-01
MO Center= 3.1D-01, -2.4D-02, -6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.462741 2 C s 72 -9.824693 3 C s
177 -4.552031 7 H s 39 -4.258377 2 C s
42 3.019998 2 C pz 40 2.832872 2 C px
69 -2.560149 3 C px 44 2.477791 2 C px
75 -1.940237 3 C pz 101 1.607759 4 O s
Vector 65 Occ=0.000000D+00 E= 5.871269D-01
MO Center= 6.9D-02, -2.2D-02, -1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.562696 3 C s 130 -8.095874 5 O s
39 -7.970978 2 C s 72 6.781525 3 C s
14 4.768492 1 F s 101 -4.316628 4 O s
41 4.163039 2 C py 64 -4.139422 3 C s
71 -3.127830 3 C pz 43 -2.857668 2 C s
Vector 66 Occ=0.000000D+00 E= 5.912958D-01
MO Center= -2.3D-01, -7.0D-02, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.892766 2 C s 159 -6.684099 6 F s
35 -4.089131 2 C s 40 -3.929819 2 C px
71 2.487430 3 C pz 56 -2.276593 2 C dyy
58 -2.281168 2 C dzz 42 2.082298 2 C pz
53 -1.941113 2 C dxx 160 -1.894673 6 F px
Vector 67 Occ=0.000000D+00 E= 6.212778D-01
MO Center= 6.0D-01, 4.5D-01, -7.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.341682 3 C s 101 -5.602930 4 O s
130 5.144362 5 O s 39 5.056168 2 C s
43 4.533524 2 C s 70 3.632376 3 C py
69 3.445633 3 C px 187 -3.318337 8 H s
97 -3.296295 4 O s 71 3.010885 3 C pz
Vector 68 Occ=0.000000D+00 E= 6.418736D-01
MO Center= 2.3D-01, -8.4D-02, 5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.940828 2 C s 68 -6.223481 3 C s
35 -3.917950 2 C s 72 3.413149 3 C s
159 -2.787999 6 F s 177 -2.583837 7 H s
97 2.422690 4 O s 40 2.334991 2 C px
69 -2.339299 3 C px 53 -2.283533 2 C dxx
Vector 69 Occ=0.000000D+00 E= 6.456301D-01
MO Center= 3.3D-01, 1.7D-01, -3.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.775949 2 C s 71 -6.486722 3 C pz
35 -4.052651 2 C s 14 -3.375212 1 F s
130 -3.228852 5 O s 126 -2.790697 5 O s
70 2.455421 3 C py 56 -2.111387 2 C dyy
42 -2.019366 2 C pz 53 -2.007157 2 C dxx
Vector 70 Occ=0.000000D+00 E= 7.473556D-01
MO Center= -3.3D-01, -3.2D-01, -8.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.717397 2 C s 14 -5.501343 1 F s
43 4.366916 2 C s 35 -3.755193 2 C s
42 -3.469755 2 C pz 69 3.200368 3 C px
40 -2.638269 2 C px 101 -2.515912 4 O s
159 -2.391823 6 F s 68 -2.354674 3 C s
Vector 71 Occ=0.000000D+00 E= 7.689657D-01
MO Center= -8.3D-02, 3.0D-02, -7.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.479629 2 C s 72 -4.881281 3 C s
130 3.015784 5 O s 14 -2.958477 1 F s
70 2.723818 3 C py 71 2.653185 3 C pz
41 -2.563747 2 C py 97 -2.565137 4 O s
101 -2.574972 4 O s 69 2.170252 3 C px
Vector 72 Occ=0.000000D+00 E= 7.974197D-01
MO Center= -1.4D-01, -1.2D-01, -3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.450530 2 C s 159 -4.010048 6 F s
35 -3.776718 2 C s 40 -3.364980 2 C px
68 -2.612301 3 C s 14 -2.446080 1 F s
42 -2.281689 2 C pz 58 -2.226934 2 C dzz
56 -1.906438 2 C dyy 53 -1.890269 2 C dxx
Vector 73 Occ=0.000000D+00 E= 8.587275D-01
MO Center= 4.0D-01, -1.8D-01, 2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -6.155834 5 O s 68 6.024001 3 C s
69 -4.049459 3 C px 101 3.566978 4 O s
71 -3.421665 3 C pz 70 -3.394045 3 C py
97 2.734749 4 O s 39 -2.391958 2 C s
42 2.296202 2 C pz 64 -2.246824 3 C s
Vector 74 Occ=0.000000D+00 E= 9.175912D-01
MO Center= 5.6D-01, 4.6D-01, -1.2D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.625197 4 O s 43 -3.607619 2 C s
101 3.430218 4 O s 70 -3.363779 3 C py
68 -2.980657 3 C s 130 2.912987 5 O s
69 -2.680501 3 C px 39 -2.471181 2 C s
71 2.389298 3 C pz 99 -2.264371 4 O py
Vector 75 Occ=0.000000D+00 E= 9.367714D-01
MO Center= 3.6D-01, 1.4D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.931493 3 C s 43 -8.907338 2 C s
130 -7.442609 5 O s 39 -5.452312 2 C s
97 5.067032 4 O s 68 4.527875 3 C s
126 4.540195 5 O s 187 3.181713 8 H s
64 -2.681195 3 C s 74 -2.627644 3 C py
Vector 76 Occ=0.000000D+00 E= 9.675687D-01
MO Center= 4.3D-01, 4.4D-01, -7.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.471721 2 C s 68 -7.974293 3 C s
130 3.960973 5 O s 70 2.596062 3 C py
43 2.572057 2 C s 69 2.494496 3 C px
14 -2.021804 1 F s 72 -1.981295 3 C s
128 -1.817099 5 O py 64 1.714058 3 C s
Vector 77 Occ=0.000000D+00 E= 9.698972D-01
MO Center= 6.7D-01, 4.7D-01, -7.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.725564 3 C s 39 -3.115081 2 C s
72 2.553652 3 C s 97 2.215580 4 O s
130 -1.959900 5 O s 64 -1.766887 3 C s
41 -1.749954 2 C py 126 1.674111 5 O s
85 -1.634762 3 C dyy 43 -1.563163 2 C s
Vector 78 Occ=0.000000D+00 E= 9.963595D-01
MO Center= 8.8D-01, 5.0D-01, -8.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.980014 4 O s 97 -3.221744 4 O s
68 -2.551814 3 C s 130 -2.105423 5 O s
43 1.816895 2 C s 41 1.802249 2 C py
159 -1.767755 6 F s 39 1.687236 2 C s
42 1.612503 2 C pz 85 1.449893 3 C dyy
Vector 79 Occ=0.000000D+00 E= 1.009785D+00
MO Center= 5.2D-01, 5.6D-01, -3.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.922773 5 O s 72 6.225448 3 C s
39 5.398580 2 C s 43 -5.009567 2 C s
68 -3.699653 3 C s 129 3.282190 5 O pz
70 3.145460 3 C py 69 2.971138 3 C px
101 -2.945531 4 O s 71 2.765638 3 C pz
Vector 80 Occ=0.000000D+00 E= 1.029146D+00
MO Center= 1.1D+00, 1.1D+00, -1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.645209 4 O s 130 -3.203559 5 O s
126 2.974020 5 O s 97 -2.481357 4 O s
68 -2.227400 3 C s 41 -2.117296 2 C py
75 -2.079047 3 C pz 99 -1.681119 4 O py
74 -1.539805 3 C py 14 -1.475444 1 F s
Vector 81 Occ=0.000000D+00 E= 1.047733D+00
MO Center= 3.2D-01, 4.3D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.011673 3 C s 97 -3.601263 4 O s
130 3.376848 5 O s 126 -2.922454 5 O s
155 2.052000 6 F s 55 2.041316 2 C dxz
39 -1.963181 2 C s 72 -1.931633 3 C s
98 1.775030 4 O px 41 -1.731126 2 C py
Vector 82 Occ=0.000000D+00 E= 1.064262D+00
MO Center= 9.4D-01, 9.7D-02, -5.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.295278 3 C s 126 6.727908 5 O s
43 -5.106218 2 C s 39 4.846329 2 C s
68 -4.771936 3 C s 97 2.920565 4 O s
130 -2.724342 5 O s 41 2.213556 2 C py
74 -1.991067 3 C py 55 -1.706394 2 C dxz
Vector 83 Occ=0.000000D+00 E= 1.073015D+00
MO Center= 2.5D-01, 1.8D-01, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.883739 4 O s 72 4.923913 3 C s
43 -4.532378 2 C s 39 -4.063905 2 C s
68 -3.747648 3 C s 42 2.571001 2 C pz
69 -2.322542 3 C px 70 -2.069389 3 C py
176 -2.008240 7 H s 54 -1.889210 2 C dxy
Vector 84 Occ=0.000000D+00 E= 1.092194D+00
MO Center= 4.3D-01, 3.8D-01, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.981735 5 O s 43 -4.484120 2 C s
72 4.257340 3 C s 39 -3.884225 2 C s
71 3.595237 3 C pz 14 2.375580 1 F s
129 1.966469 5 O pz 122 -1.545000 5 O s
100 -1.338477 4 O pz 57 -1.235645 2 C dyz
Vector 85 Occ=0.000000D+00 E= 1.120195D+00
MO Center= 3.6D-01, 2.1D-01, -3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.430488 3 C s 43 -4.786286 2 C s
39 4.276813 2 C s 101 -3.098297 4 O s
69 2.817998 3 C px 97 -2.664815 4 O s
70 2.535453 3 C py 42 -2.403926 2 C pz
41 2.365368 2 C py 10 2.307731 1 F s
Vector 86 Occ=0.000000D+00 E= 1.160985D+00
MO Center= 1.1D-01, -3.9D-01, 8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.960213 1 F s 41 4.744817 2 C py
159 -3.200562 6 F s 42 2.911717 2 C pz
39 -2.327076 2 C s 43 -2.202065 2 C s
68 2.017462 3 C s 72 1.866865 3 C s
10 1.506369 1 F s 126 -1.453796 5 O s
Vector 87 Occ=0.000000D+00 E= 1.196142D+00
MO Center= 6.6D-02, -3.6D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.764487 3 C s 39 -4.968052 2 C s
42 4.753406 2 C pz 40 -4.688650 2 C px
159 -3.496716 6 F s 126 -3.339170 5 O s
70 -2.547739 3 C py 54 -2.226629 2 C dxy
155 -2.089465 6 F s 57 1.574128 2 C dyz
Vector 88 Occ=0.000000D+00 E= 1.217091D+00
MO Center= 2.5D-01, 2.6D-02, 8.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.927923 4 O s 68 -8.544265 3 C s
126 -4.547117 5 O s 69 -4.018293 3 C px
71 -3.851595 3 C pz 39 3.735114 2 C s
70 -3.497755 3 C py 101 2.702460 4 O s
99 -2.147885 4 O py 83 -2.051191 3 C dxy
Vector 89 Occ=0.000000D+00 E= 1.256234D+00
MO Center= -5.9D-01, -5.4D-01, 4.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.364514 3 C s 43 -4.856337 2 C s
14 4.143101 1 F s 71 -3.497551 3 C pz
126 -2.694050 5 O s 40 2.417221 2 C px
41 2.351117 2 C py 10 -2.077626 1 F s
68 -1.899436 3 C s 130 -1.758232 5 O s
Vector 90 Occ=0.000000D+00 E= 1.279414D+00
MO Center= -4.3D-01, -9.7D-01, 4.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.686645 2 C s 68 -5.520487 3 C s
72 -5.023764 3 C s 14 -4.235325 1 F s
10 2.717738 1 F s 178 -1.980191 7 H s
159 -1.543755 6 F s 53 1.402614 2 C dxx
12 -1.356194 1 F py 44 1.362312 2 C px
Vector 91 Occ=0.000000D+00 E= 1.284154D+00
MO Center= -8.1D-01, -6.6D-02, 1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.641153 2 C s 155 5.880957 6 F s
72 -5.230587 3 C s 159 -4.181245 6 F s
10 -3.065337 1 F s 41 -2.477702 2 C py
68 2.062854 3 C s 45 1.784304 2 C py
151 -1.780299 6 F s 71 1.733166 3 C pz
Vector 92 Occ=0.000000D+00 E= 1.300166D+00
MO Center= -2.4D-01, -1.1D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.672417 3 C s 39 -3.566103 2 C s
64 -3.313122 3 C s 10 2.755099 1 F s
41 2.392550 2 C py 43 2.326160 2 C s
82 -2.306132 3 C dxx 87 -2.242605 3 C dzz
85 -2.130131 3 C dyy 58 1.586178 2 C dzz
Vector 93 Occ=0.000000D+00 E= 1.338114D+00
MO Center= -1.0D+00, -7.4D-02, 7.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.076491 3 C s 68 3.057276 3 C s
43 2.488235 2 C s 46 -2.121977 2 C pz
178 1.560607 7 H s 187 -1.330903 8 H s
158 -1.324112 6 F pz 42 1.228777 2 C pz
69 -1.149527 3 C px 159 -1.094526 6 F s
Vector 94 Occ=0.000000D+00 E= 1.345602D+00
MO Center= -5.5D-01, -9.3D-01, 1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.964089 3 C s 40 2.572636 2 C px
187 2.171696 8 H s 155 1.825796 6 F s
130 -1.801197 5 O s 39 -1.662898 2 C s
101 -1.646209 4 O s 11 -1.379236 1 F px
70 1.217126 3 C py 71 -1.189512 3 C pz
Vector 95 Occ=0.000000D+00 E= 1.364494D+00
MO Center= -3.8D-01, -1.9D-01, 2.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.019507 3 C s 64 -3.308890 3 C s
82 -2.724746 3 C dxx 85 -2.668127 3 C dyy
39 2.607739 2 C s 87 -2.402444 3 C dzz
130 -2.413556 5 O s 40 -2.236305 2 C px
97 2.142721 4 O s 176 1.696859 7 H s
Vector 96 Occ=0.000000D+00 E= 1.390556D+00
MO Center= -4.5D-01, -5.4D-01, 3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.863949 3 C s 10 2.801062 1 F s
35 -2.493276 2 C s 155 2.060737 6 F s
159 -1.977009 6 F s 56 -1.958032 2 C dyy
58 -1.781457 2 C dzz 43 -1.726669 2 C s
176 1.731791 7 H s 68 1.587436 3 C s
Vector 97 Occ=0.000000D+00 E= 1.398957D+00
MO Center= 2.4D-01, -9.3D-02, -3.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.731943 3 C s 39 8.412601 2 C s
64 -3.875343 3 C s 87 -3.817027 3 C dzz
101 -3.744674 4 O s 10 -3.158474 1 F s
130 -3.019520 5 O s 82 -2.964685 3 C dxx
126 2.687318 5 O s 155 -2.671903 6 F s
Vector 98 Occ=0.000000D+00 E= 1.423674D+00
MO Center= 3.4D-01, -6.5D-01, 1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.297718 2 C s 72 -6.287999 3 C s
177 -5.226006 7 H s 176 -4.495283 7 H s
42 4.238965 2 C pz 68 3.263622 3 C s
55 2.791169 2 C dxz 40 2.625510 2 C px
44 2.366171 2 C px 184 2.287977 7 H pz
Vector 99 Occ=0.000000D+00 E= 1.441804D+00
MO Center= 1.7D-01, 1.9D-01, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.599496 2 C s 68 -7.369753 3 C s
97 -3.357465 4 O s 42 -2.946573 2 C pz
10 -2.926464 1 F s 69 2.782063 3 C px
70 2.563555 3 C py 87 2.537429 3 C dzz
64 2.412116 3 C s 14 -2.234612 1 F s
Vector 100 Occ=0.000000D+00 E= 1.463479D+00
MO Center= -1.9D-02, -3.1D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.938361 2 C s 68 -5.038189 3 C s
35 -3.967634 2 C s 58 -3.148258 2 C dzz
53 -2.689045 2 C dxx 56 -2.317017 2 C dyy
14 -2.156791 1 F s 97 1.932223 4 O s
70 -1.913682 3 C py 130 1.691152 5 O s
Vector 101 Occ=0.000000D+00 E= 1.479138D+00
MO Center= -6.0D-02, -2.1D-01, -4.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.372334 2 C s 68 6.012653 3 C s
130 -4.667343 5 O s 35 -4.343558 2 C s
56 -3.598021 2 C dyy 53 -3.475386 2 C dxx
58 -3.260665 2 C dzz 159 -3.199901 6 F s
187 3.165822 8 H s 14 -2.835961 1 F s
Vector 102 Occ=0.000000D+00 E= 1.535230D+00
MO Center= 5.0D-02, 8.0D-02, -1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.032095 2 C s 68 -9.092855 3 C s
35 -6.601764 2 C s 58 -4.896783 2 C dzz
53 -4.605826 2 C dxx 56 -4.208111 2 C dyy
14 -3.675035 1 F s 159 -3.433862 6 F s
40 -3.024208 2 C px 130 2.919451 5 O s
Vector 103 Occ=0.000000D+00 E= 1.594714D+00
MO Center= 7.6D-02, 3.2D-01, -3.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.037926 6 F s 10 2.727388 1 F s
42 2.165958 2 C pz 72 -1.950581 3 C s
68 -1.899861 3 C s 43 1.832492 2 C s
58 -1.697686 2 C dzz 126 -1.511476 5 O s
130 1.516518 5 O s 85 1.448515 3 C dyy
Vector 104 Occ=0.000000D+00 E= 1.667262D+00
MO Center= 3.1D-01, 3.3D-01, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.435892 3 C s 39 -2.016722 2 C s
87 -1.229573 3 C dzz 97 1.206653 4 O s
64 -1.177264 3 C s 69 -0.995083 3 C px
155 -0.829444 6 F s 53 0.806678 2 C dxx
35 0.760911 2 C s 82 -0.746501 3 C dxx
Vector 105 Occ=0.000000D+00 E= 1.712642D+00
MO Center= 7.1D-01, 5.5D-01, -2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.712740 2 C s 68 -5.339699 3 C s
35 -4.303249 2 C s 97 -3.161878 4 O s
58 -3.135851 2 C dzz 87 3.061585 3 C dzz
56 -2.880740 2 C dyy 64 2.689785 3 C s
53 -2.604145 2 C dxx 159 -2.370434 6 F s
Vector 106 Occ=0.000000D+00 E= 1.857348D+00
MO Center= 6.2D-02, 1.7D-01, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.465275 2 C s 10 -1.265703 1 F s
40 -1.170764 2 C px 70 1.166054 3 C py
126 1.090380 5 O s 42 -0.979966 2 C pz
159 -0.921807 6 F s 87 -0.867224 3 C dzz
142 0.852277 5 O dxz 84 0.793947 3 C dxz
Vector 107 Occ=0.000000D+00 E= 1.872942D+00
MO Center= -8.7D-02, -2.1D-01, -1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.561147 2 C s 68 -1.507975 3 C s
40 1.361710 2 C px 176 -1.219402 7 H s
10 -1.152792 1 F s 144 1.145446 5 O dyz
72 1.054211 3 C s 70 1.023715 3 C py
71 -0.979679 3 C pz 84 -0.928007 3 C dxz
Vector 108 Occ=0.000000D+00 E= 1.937865D+00
MO Center= -6.6D-01, -4.6D-01, 5.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.349262 4 O s 72 1.033584 3 C s
71 -0.886974 3 C pz 26 0.846831 1 F dxz
43 -0.780568 2 C s 69 -0.734684 3 C px
41 0.684597 2 C py 70 -0.684394 3 C py
28 -0.638220 1 F dyz 87 -0.637832 3 C dzz
Vector 109 Occ=0.000000D+00 E= 1.976219D+00
MO Center= -2.5D-01, 2.1D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.982669 2 C s 68 -2.303147 3 C s
126 -2.271283 5 O s 186 2.103959 8 H s
43 1.243469 2 C s 187 -1.196165 8 H s
71 -1.145140 3 C pz 128 1.029578 5 O py
130 0.882011 5 O s 70 0.796775 3 C py
Vector 110 Occ=0.000000D+00 E= 2.023198D+00
MO Center= -3.6D-02, 1.3D-01, 9.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.304238 3 C s 82 -1.056982 3 C dxx
142 -0.864398 5 O dxz 84 -0.849295 3 C dxz
71 0.803425 3 C pz 86 0.770817 3 C dyz
26 0.722997 1 F dxz 114 0.683240 4 O dyy
127 -0.672181 5 O px 126 0.667252 5 O s
Vector 111 Occ=0.000000D+00 E= 2.052489D+00
MO Center= -1.6D-01, -3.2D-01, -3.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.921960 5 O s 186 -3.243781 8 H s
39 2.147131 2 C s 128 -1.550708 5 O py
127 -1.483112 5 O px 193 -1.232165 8 H py
84 -1.133432 3 C dxz 141 1.115488 5 O dxy
72 1.045734 3 C s 14 -0.926700 1 F s
Vector 112 Occ=0.000000D+00 E= 2.086717D+00
MO Center= -3.0D-01, -4.5D-01, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.569529 8 H s 130 2.618420 5 O s
187 -2.127553 8 H s 39 -1.848334 2 C s
128 1.720315 5 O py 72 -1.634136 3 C s
127 1.613034 5 O px 68 -1.602735 3 C s
71 1.452213 3 C pz 193 1.240007 8 H py
Vector 113 Occ=0.000000D+00 E= 2.134523D+00
MO Center= -4.0D-01, -7.2D-02, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.764977 3 C s 57 -1.563753 2 C dyz
82 -1.285382 3 C dxx 58 1.216232 2 C dzz
83 -1.177730 3 C dxy 176 -1.156870 7 H s
126 -1.088701 5 O s 54 -0.964699 2 C dxy
43 0.916953 2 C s 39 -0.835744 2 C s
Vector 114 Occ=0.000000D+00 E= 2.206547D+00
MO Center= 1.1D-01, 1.0D-01, -9.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.224826 5 O s 39 -4.841779 2 C s
129 3.970787 5 O pz 43 -3.867709 2 C s
72 3.787289 3 C s 71 3.734259 3 C pz
64 -2.577071 3 C s 87 -2.343907 3 C dzz
101 -1.813014 4 O s 122 -1.650292 5 O s
Vector 115 Occ=0.000000D+00 E= 2.289389D+00
MO Center= -7.8D-02, -1.7D-01, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.894321 5 O s 186 -5.590739 8 H s
128 -3.348443 5 O py 72 3.219793 3 C s
43 -3.037751 2 C s 127 -2.644643 5 O px
39 1.982457 2 C s 141 1.768358 5 O dxy
70 1.740535 3 C py 42 -1.628059 2 C pz
Vector 116 Occ=0.000000D+00 E= 2.382453D+00
MO Center= -9.7D-02, -4.3D-04, 4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.680036 4 O s 41 -2.251005 2 C py
55 2.245559 2 C dxz 39 -2.089086 2 C s
70 -2.072766 3 C py 99 -1.952966 4 O py
101 1.897601 4 O s 69 -1.812856 3 C px
68 -1.663555 3 C s 159 1.583890 6 F s
Vector 117 Occ=0.000000D+00 E= 2.396974D+00
MO Center= -3.7D-01, -2.6D-01, 5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.430394 2 C dxy 68 -2.013363 3 C s
155 1.487503 6 F s 41 -1.472448 2 C py
72 -1.351715 3 C s 10 -1.320908 1 F s
159 1.253963 6 F s 43 1.165563 2 C s
186 1.156107 8 H s 97 1.110215 4 O s
Vector 118 Occ=0.000000D+00 E= 2.456729D+00
MO Center= 7.8D-01, 7.3D-01, -8.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.240335 4 O s 39 -4.638111 2 C s
43 -3.732017 2 C s 69 -3.640748 3 C px
72 3.610298 3 C s 70 -3.540521 3 C py
98 -3.323942 4 O px 64 -3.193754 3 C s
99 -3.118570 4 O py 130 -2.673650 5 O s
Vector 119 Occ=0.000000D+00 E= 2.479078D+00
MO Center= 5.1D-01, 4.5D-01, -7.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.933174 3 C dyz 84 2.442470 3 C dxz
97 2.392899 4 O s 186 -2.352896 8 H s
68 -2.270890 3 C s 100 -1.669626 4 O pz
113 1.429758 4 O dxz 115 1.340863 4 O dyz
187 1.284533 8 H s 130 -0.902260 5 O s
Vector 120 Occ=0.000000D+00 E= 2.509369D+00
MO Center= -3.2D-01, -4.3D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.406328 7 H s 155 1.700683 6 F s
83 1.668521 3 C dxy 58 -1.582098 2 C dzz
42 -1.414335 2 C pz 84 1.347057 3 C dxz
97 -1.343198 4 O s 82 1.289605 3 C dxx
54 1.270705 2 C dxy 159 1.253728 6 F s
Vector 121 Occ=0.000000D+00 E= 2.554973D+00
MO Center= -3.5D-01, -3.5D-01, 1.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.848909 5 O s 155 -2.061021 6 F s
10 -2.049594 1 F s 43 2.007530 2 C s
40 -1.987477 2 C px 56 1.619261 2 C dyy
129 1.601442 5 O pz 57 1.561260 2 C dyz
71 1.337964 3 C pz 35 1.322550 2 C s
Vector 122 Occ=0.000000D+00 E= 2.642124D+00
MO Center= -1.1D-01, -1.4D-01, -2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.120346 5 O s 10 -1.692774 1 F s
86 1.699430 3 C dyz 87 -1.481608 3 C dzz
70 1.415459 3 C py 35 1.359627 2 C s
42 -1.297991 2 C pz 53 1.233968 2 C dxx
130 -1.227668 5 O s 43 1.208319 2 C s
Vector 123 Occ=0.000000D+00 E= 2.688467D+00
MO Center= -1.9D-03, -4.4D-01, 4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.098032 2 C s 176 -3.441479 7 H s
68 -2.972389 3 C s 43 -2.532848 2 C s
72 2.449078 3 C s 126 2.171090 5 O s
40 1.884678 2 C px 186 -1.707073 8 H s
84 -1.691615 3 C dxz 129 1.546892 5 O pz
Vector 124 Occ=0.000000D+00 E= 2.774304D+00
MO Center= 3.3D-01, -2.5D-01, 5.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.298912 7 H s 35 -1.897257 2 C s
42 -1.674576 2 C pz 58 -1.569307 2 C dzz
39 -1.501310 2 C s 84 -1.437586 3 C dxz
155 1.359983 6 F s 182 -1.336082 7 H px
175 -1.262031 7 H s 40 -1.119498 2 C px
Vector 125 Occ=0.000000D+00 E= 2.809446D+00
MO Center= 2.9D-01, 1.5D-01, -8.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.413797 2 C s 65 -1.237016 3 C px
68 -1.233848 3 C s 66 1.147929 3 C py
126 1.049404 5 O s 97 0.837158 4 O s
53 0.826151 2 C dxx 71 -0.823512 3 C pz
69 0.818743 3 C px 176 -0.821773 7 H s
Vector 126 Occ=0.000000D+00 E= 2.923889D+00
MO Center= 2.4D-01, -5.9D-03, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.314264 5 O s 97 3.182697 4 O s
68 -2.068378 3 C s 72 2.014537 3 C s
83 -1.825794 3 C dxy 130 -1.513819 5 O s
43 -1.439771 2 C s 10 1.350224 1 F s
155 1.159643 6 F s 98 -1.096443 4 O px
Vector 127 Occ=0.000000D+00 E= 3.029164D+00
MO Center= 7.1D-01, 6.6D-01, -8.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.403046 4 O s 126 -6.615194 5 O s
130 3.449662 5 O s 111 -2.035936 4 O dxx
114 -2.037618 4 O dyy 143 2.033873 5 O dyy
140 2.005805 5 O dxx 116 -1.869695 4 O dzz
101 -1.739446 4 O s 145 1.741332 5 O dzz
Vector 128 Occ=0.000000D+00 E= 3.066988D+00
MO Center= 8.4D-01, 7.3D-01, -6.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.989870 4 O s 72 4.078006 3 C s
126 3.421923 5 O s 43 -2.954492 2 C s
101 -2.477482 4 O s 130 -2.430830 5 O s
39 -2.130490 2 C s 116 -2.056517 4 O dzz
111 -1.968110 4 O dxx 114 -1.972700 4 O dyy
Vector 129 Occ=0.000000D+00 E= 3.181491D+00
MO Center= 2.9D-01, 2.7D-02, 1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.507911 3 C s 155 -1.526549 6 F s
39 -1.392054 2 C s 54 -1.260010 2 C dxy
41 1.228089 2 C py 14 1.200845 1 F s
43 -1.199759 2 C s 80 1.187084 3 C dyz
86 -1.136556 3 C dyz 42 1.123447 2 C pz
Vector 130 Occ=0.000000D+00 E= 3.210274D+00
MO Center= 2.1D-01, -6.1D-02, 2.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.437814 2 C s 176 2.349481 7 H s
35 -2.232332 2 C s 55 -1.641439 2 C dxz
10 1.591976 1 F s 56 -1.374366 2 C dyy
159 -1.380674 6 F s 126 1.292074 5 O s
58 -1.283705 2 C dzz 41 1.111933 2 C py
Vector 131 Occ=0.000000D+00 E= 3.252943D+00
MO Center= 5.2D-01, 3.9D-01, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.072087 2 C s 126 -1.051913 5 O s
76 0.934380 3 C dxx 79 -0.902842 3 C dyy
82 -0.906655 3 C dxx 155 -0.609356 6 F s
83 -0.538487 3 C dxy 84 0.520510 3 C dxz
177 0.522959 7 H s 40 -0.508012 2 C px
Vector 132 Occ=0.000000D+00 E= 3.291558D+00
MO Center= 1.4D-01, -1.6D-01, 3.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.795763 2 C s 68 -2.890878 3 C s
176 1.968391 7 H s 42 -1.931577 2 C pz
55 -1.826098 2 C dxz 54 1.710180 2 C dxy
71 -1.458997 3 C pz 35 -1.260269 2 C s
87 -1.214809 3 C dzz 41 1.158134 2 C py
Vector 133 Occ=0.000000D+00 E= 3.343254D+00
MO Center= 2.5D-01, 5.5D-02, 1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.707194 3 C s 126 2.275550 5 O s
86 -2.089841 3 C dyz 58 -1.546648 2 C dzz
35 -1.535227 2 C s 72 1.519279 3 C s
84 -1.284547 3 C dxz 130 -1.267884 5 O s
67 1.232209 3 C pz 57 -1.122942 2 C dyz
Vector 134 Occ=0.000000D+00 E= 3.362761D+00
MO Center= 1.7D-01, -7.6D-02, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.565278 5 O s 40 2.365506 2 C px
64 -1.744878 3 C s 176 -1.495587 7 H s
85 -1.411400 3 C dyy 68 1.389697 3 C s
57 -1.377519 2 C dyz 97 1.375493 4 O s
71 -1.353811 3 C pz 159 1.345435 6 F s
Vector 135 Occ=0.000000D+00 E= 3.421548D+00
MO Center= 1.8D-01, -5.4D-02, 2.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.724234 5 O s 97 -2.559037 4 O s
67 1.922634 3 C pz 84 -1.877100 3 C dxz
71 1.860243 3 C pz 43 1.825622 2 C s
57 1.802748 2 C dyz 83 1.703414 3 C dxy
72 -1.528521 3 C s 129 1.365902 5 O pz
Vector 136 Occ=0.000000D+00 E= 3.459530D+00
MO Center= 2.8D-01, 1.2D-01, 8.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.904121 3 C s 126 -2.792041 5 O s
72 -2.376492 3 C s 57 2.247767 2 C dyz
43 2.192721 2 C s 176 2.041002 7 H s
41 -2.001042 2 C py 40 -1.941786 2 C px
53 -1.594421 2 C dxx 87 1.596862 3 C dzz
Vector 137 Occ=0.000000D+00 E= 3.492012D+00
MO Center= 3.2D-02, -2.3D-01, 3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.126819 5 O s 97 -3.180143 4 O s
69 2.001434 3 C px 186 -1.926328 8 H s
70 1.899773 3 C py 71 1.792685 3 C pz
129 1.648688 5 O pz 43 -1.461905 2 C s
53 -1.452853 2 C dxx 58 1.395172 2 C dzz
Vector 138 Occ=0.000000D+00 E= 3.560068D+00
MO Center= 1.2D-01, -1.1D-01, 3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.082951 7 H s 68 3.101228 3 C s
155 -2.933549 6 F s 55 -2.904508 2 C dxz
97 -2.917737 4 O s 40 -2.211520 2 C px
36 -2.100610 2 C px 39 1.958935 2 C s
42 -1.858331 2 C pz 41 1.654080 2 C py
Vector 139 Occ=0.000000D+00 E= 3.601476D+00
MO Center= 2.4D-01, 2.0D-02, -3.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.288502 2 C s 72 -3.108393 3 C s
68 2.653724 3 C s 176 -2.118775 7 H s
97 -2.015999 4 O s 39 -1.931736 2 C s
10 1.879013 1 F s 42 1.821610 2 C pz
54 -1.790859 2 C dxy 38 1.273915 2 C pz
Vector 140 Occ=0.000000D+00 E= 3.700434D+00
MO Center= -3.4D-01, -4.2D-01, -1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.431778 2 C s 43 1.382377 2 C s
72 -0.981692 3 C s 189 -0.887651 8 H px
190 0.734080 8 H py 155 0.728886 6 F s
83 0.603316 3 C dxy 159 -0.560816 6 F s
193 -0.528168 8 H py 42 -0.506388 2 C pz
Vector 141 Occ=0.000000D+00 E= 3.733452D+00
MO Center= 3.3D-01, 1.3D-01, -8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.280433 1 F s 68 2.491219 3 C s
83 1.713283 3 C dxy 39 -1.622635 2 C s
42 1.461587 2 C pz 155 -1.335168 6 F s
77 -1.234174 3 C dxy 38 1.214333 2 C pz
12 1.131117 1 F py 40 1.062777 2 C px
Vector 142 Occ=0.000000D+00 E= 3.883421D+00
MO Center= -3.1D-01, -3.4D-01, 6.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.524683 6 F s 10 -3.464249 1 F s
72 -1.892668 3 C s 39 -1.870279 2 C s
43 1.627200 2 C s 174 -1.353081 6 F dzz
172 -1.282728 6 F dyy 14 1.160670 1 F s
37 -1.155280 2 C py 156 1.140017 6 F px
Vector 143 Occ=0.000000D+00 E= 3.913101D+00
MO Center= 2.5D-01, -7.5D-01, 7.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.635535 1 F s 14 -2.161421 1 F s
43 1.398838 2 C s 41 -1.334396 2 C py
24 -1.137296 1 F dxx 126 1.085606 5 O s
29 -1.065764 1 F dzz 72 -1.007849 3 C s
27 -0.997686 1 F dyy 180 -0.956972 7 H py
Vector 144 Occ=0.000000D+00 E= 3.947885D+00
MO Center= 3.5D-01, -5.2D-01, 7.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.304890 1 F s 41 1.377014 2 C py
72 1.276529 3 C s 43 -1.112213 2 C s
40 0.878691 2 C px 12 0.792325 1 F py
24 -0.785277 1 F dxx 183 -0.732352 7 H py
29 -0.718269 1 F dzz 179 0.721703 7 H px
Vector 145 Occ=0.000000D+00 E= 3.977879D+00
MO Center= -3.2D-01, -3.6D-01, 6.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.871786 1 F s 155 4.890654 6 F s
39 -3.392730 2 C s 43 3.300986 2 C s
68 3.284602 3 C s 159 -2.020047 6 F s
126 -1.971640 5 O s 72 -1.809124 3 C s
42 1.710913 2 C pz 97 1.646307 4 O s
Vector 146 Occ=0.000000D+00 E= 4.076551D+00
MO Center= -4.0D-01, -3.1D-01, -1.2D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.640767 6 F s 187 2.113795 8 H s
10 1.692127 1 F s 130 -1.612892 5 O s
126 -0.939971 5 O s 141 0.921962 5 O dxy
186 -0.879195 8 H s 71 -0.860471 3 C pz
40 0.853358 2 C px 172 -0.836930 6 F dyy
Vector 147 Occ=0.000000D+00 E= 4.092816D+00
MO Center= -1.4D-01, -4.7D-01, -7.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.452959 2 C s 42 -1.990339 2 C pz
68 -1.973284 3 C s 97 -1.913824 4 O s
14 -1.626831 1 F s 70 1.468678 3 C py
69 1.147215 3 C px 87 1.140083 3 C dzz
126 1.107610 5 O s 191 -1.006426 8 H pz
Vector 148 Occ=0.000000D+00 E= 4.189143D+00
MO Center= -5.6D-01, -7.6D-01, 5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.526617 1 F s 68 -1.746997 3 C s
14 -1.674654 1 F s 37 -1.513300 2 C py
27 -1.367736 1 F dyy 72 -1.352248 3 C s
43 1.332730 2 C s 155 -1.283567 6 F s
24 -1.000113 1 F dxx 159 0.977473 6 F s
Vector 149 Occ=0.000000D+00 E= 4.209558D+00
MO Center= -1.8D-01, -7.1D-02, 2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.202471 2 C s 72 -2.137273 3 C s
68 -1.911125 3 C s 97 1.567601 4 O s
155 1.544133 6 F s 159 -1.389157 6 F s
10 1.368570 1 F s 38 1.336779 2 C pz
14 -1.249717 1 F s 36 -1.160377 2 C px
Vector 150 Occ=0.000000D+00 E= 4.763598D+00
MO Center= 3.4D-01, -5.0D-01, 1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.514694 2 C s 72 -2.441331 3 C s
177 -1.264973 7 H s 49 -1.073289 2 C dxz
39 -1.017585 2 C s 38 -0.908999 2 C pz
36 -0.892815 2 C px 68 0.874397 3 C s
181 -0.874193 7 H pz 58 0.825494 2 C dzz
Vector 151 Occ=0.000000D+00 E= 4.842718D+00
MO Center= 3.7D-01, 3.6D-01, -1.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.057000 5 O px 124 -0.903753 5 O py
119 -0.857629 5 O px 127 -0.743065 5 O px
120 0.732436 5 O py 43 -0.602431 2 C s
128 0.567667 5 O py 94 -0.477464 4 O px
95 0.443059 4 O py 176 0.436144 7 H s
Vector 152 Occ=0.000000D+00 E= 4.896762D+00
MO Center= 1.2D+00, 1.1D+00, -4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.043353 4 O px 95 -0.976779 4 O py
90 -0.834571 4 O px 91 0.783719 4 O py
98 -0.747069 4 O px 99 0.644662 4 O py
123 0.514244 5 O px 124 -0.459323 5 O py
127 -0.433936 5 O px 73 -0.412896 3 C px
Vector 153 Occ=0.000000D+00 E= 5.032353D+00
MO Center= 1.3D+00, 1.2D+00, -2.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.832466 3 C pz 96 1.601836 4 O pz
126 1.529293 5 O s 39 -1.222837 2 C s
92 -1.215650 4 O pz 130 1.019496 5 O s
100 -0.950804 4 O pz 84 -0.817851 3 C dxz
72 -0.803517 3 C s 86 -0.662950 3 C dyz
Vector 154 Occ=0.000000D+00 E= 5.442608D+00
MO Center= 1.7D-01, 1.4D-01, -1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.616433 5 O pz 68 1.573025 3 C s
64 -1.222643 3 C s 121 -1.079768 5 O pz
84 -0.978862 3 C dxz 186 -0.977750 8 H s
72 -0.956236 3 C s 87 -0.910187 3 C dzz
97 0.853262 4 O s 67 0.847243 3 C pz
Vector 155 Occ=0.000000D+00 E= 5.797330D+00
MO Center= 3.9D-01, 3.2D-01, -1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.790940 3 C s 64 -1.401922 3 C s
124 1.148602 5 O py 186 1.080870 8 H s
123 1.051111 5 O px 141 -0.951312 5 O dxy
84 -0.839075 3 C dxz 95 -0.835364 4 O py
86 -0.815506 3 C dyz 94 -0.787471 4 O px
Vector 156 Occ=0.000000D+00 E= 6.155047D+00
MO Center= 2.8D-01, 2.0D-01, -1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.941506 2 C s 65 1.429490 3 C px
66 1.364971 3 C py 83 1.307309 3 C dxy
94 1.139146 4 O px 95 1.133284 4 O py
64 1.078505 3 C s 67 1.050649 3 C pz
112 -1.051319 4 O dxy 97 -0.997685 4 O s
Vector 157 Occ=0.000000D+00 E= 6.173170D+00
MO Center= -5.1D-01, -2.5D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.640436 2 C s 43 1.585956 2 C s
153 -0.885202 6 F py 65 -0.856889 3 C px
66 -0.812376 3 C py 14 -0.801812 1 F s
83 -0.762485 3 C dxy 149 0.715520 6 F py
7 -0.709044 1 F px 157 0.657679 6 F py
Vector 158 Occ=0.000000D+00 E= 6.202792D+00
MO Center= -1.0D+00, 3.5D-01, 1.2D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.121934 2 C s 154 -1.286051 6 F pz
150 1.022544 6 F pz 43 0.971982 2 C s
158 0.965091 6 F pz 152 -0.836548 6 F px
178 -0.813826 7 H s 14 -0.746898 1 F s
46 0.691931 2 C pz 148 0.677291 6 F px
Vector 159 Occ=0.000000D+00 E= 6.213375D+00
MO Center= -8.0D-01, -6.5D-01, 6.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.032696 1 F px 39 -0.893147 2 C s
153 -0.875570 6 F py 3 -0.824218 1 F px
11 -0.722806 1 F px 149 0.696497 6 F py
68 -0.633451 3 C s 159 0.625731 6 F s
157 0.589897 6 F py 152 -0.527056 6 F px
Vector 160 Occ=0.000000D+00 E= 6.262424D+00
MO Center= -5.7D-01, -1.3D+00, 9.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.453848 1 F pz 72 -1.203074 3 C s
5 -1.146379 1 F pz 13 -1.003027 1 F pz
97 0.710840 4 O s 43 0.673127 2 C s
187 0.644130 8 H s 46 -0.615375 2 C pz
83 -0.589699 3 C dxy 17 0.553968 1 F pz
Vector 161 Occ=0.000000D+00 E= 6.374049D+00
MO Center= -7.3D-01, -4.5D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.777292 2 C s 43 1.424085 2 C s
97 -1.001367 4 O s 68 -0.976278 3 C s
8 0.944773 1 F py 14 -0.902024 1 F s
159 -0.897123 6 F s 35 -0.891130 2 C s
152 0.848803 6 F px 70 0.841224 3 C py
Vector 162 Occ=0.000000D+00 E= 6.540487D+00
MO Center= -4.5D-01, -3.5D-01, 4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.021076 3 C s 8 0.989881 1 F py
43 0.913927 2 C s 83 0.785491 3 C dxy
4 -0.744276 1 F py 97 -0.710068 4 O s
152 -0.658830 6 F px 64 0.651062 3 C s
39 0.595985 2 C s 153 0.587695 6 F py
Vector 163 Occ=0.000000D+00 E= 6.619742D+00
MO Center= 9.1D-01, 9.2D-01, -4.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.144423 4 O dyz 107 1.119015 4 O dxz
39 -0.665607 2 C s 115 0.585622 4 O dyz
113 -0.567826 4 O dxz 155 0.460838 6 F s
134 0.437191 5 O dxx 152 -0.348823 6 F px
137 -0.344886 5 O dyy 138 -0.336011 5 O dyz
Vector 164 Occ=0.000000D+00 E= 6.692365D+00
MO Center= 7.9D-01, 7.4D-01, -8.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.673527 4 O dxx 110 -0.633034 4 O dzz
126 0.565976 5 O s 138 0.566340 5 O dyz
136 -0.556409 5 O dxz 137 -0.557793 5 O dyy
70 0.532984 3 C py 97 -0.532621 4 O s
134 0.507241 5 O dxx 111 -0.465738 4 O dxx
Vector 165 Occ=0.000000D+00 E= 6.701523D+00
MO Center= 8.9D-01, 8.5D-01, -6.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.441679 2 C s 136 -0.801762 5 O dxz
110 0.745670 4 O dzz 108 -0.616040 4 O dyy
106 0.596291 4 O dxy 35 -0.498242 2 C s
69 -0.489045 3 C px 114 0.459015 4 O dyy
137 -0.460883 5 O dyy 130 -0.412716 5 O s
Vector 166 Occ=0.000000D+00 E= 6.817565D+00
MO Center= 4.3D-01, 4.2D-01, -1.3D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.989516 5 O dyz 136 -0.886685 5 O dxz
39 0.756697 2 C s 107 0.686749 4 O dxz
144 -0.689273 5 O dyz 134 -0.642428 5 O dxx
84 0.616628 3 C dxz 142 0.616214 5 O dxz
109 -0.594526 4 O dyz 137 0.492998 5 O dyy
Vector 167 Occ=0.000000D+00 E= 6.925289D+00
MO Center= 1.1D+00, 1.0D+00, -4.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -0.876398 4 O dyy 105 0.871338 4 O dxx
114 0.704456 4 O dyy 136 0.699581 5 O dxz
82 -0.649890 3 C dxx 111 -0.647887 4 O dxx
176 -0.600725 7 H s 142 -0.552279 5 O dxz
39 0.446566 2 C s 57 -0.424807 2 C dyz
Vector 168 Occ=0.000000D+00 E= 6.990711D+00
MO Center= 8.8D-01, 7.9D-01, -6.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.154726 3 C dxy 97 -1.088406 4 O s
107 1.091199 4 O dxz 109 1.087710 4 O dyz
85 0.988465 3 C dyy 113 -0.912490 4 O dxz
115 -0.913993 4 O dyz 138 -0.900117 5 O dyz
39 0.790064 2 C s 144 0.786506 5 O dyz
Vector 169 Occ=0.000000D+00 E= 7.038913D+00
MO Center= 6.2D-01, 5.8D-01, -1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.789123 5 O s 97 -2.656578 4 O s
69 1.473356 3 C px 70 1.395665 3 C py
129 1.379071 5 O pz 71 1.263278 3 C pz
106 1.120156 4 O dxy 101 -1.069911 4 O s
135 -1.036425 5 O dxy 186 -1.038600 8 H s
Vector 170 Occ=0.000000D+00 E= 7.128847D+00
MO Center= 8.4D-01, 7.9D-01, -8.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.849813 5 O s 97 3.570883 4 O s
72 2.524679 3 C s 43 -2.416595 2 C s
87 -1.672839 3 C dzz 82 -1.624819 3 C dxx
186 -1.631798 8 H s 64 -1.613502 3 C s
85 -1.594604 3 C dyy 68 1.561569 3 C s
Vector 171 Occ=0.000000D+00 E= 7.216800D+00
MO Center= 4.6D-01, 4.5D-01, -1.3D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.441912 2 C s 97 -2.268463 4 O s
87 1.662842 3 C dzz 126 -1.396909 5 O s
142 -1.257003 5 O dxz 35 -1.208846 2 C s
127 -1.178141 5 O px 128 -1.176365 5 O py
144 -1.163582 5 O dyz 136 1.150064 5 O dxz
Vector 172 Occ=0.000000D+00 E= 7.303542D+00
MO Center= 3.8D-01, 3.7D-01, -1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.552957 8 H s 86 -1.495621 3 C dyz
84 -1.395450 3 C dxz 135 1.360608 5 O dxy
141 -1.347278 5 O dxy 126 -1.196484 5 O s
145 0.948968 5 O dzz 128 0.750424 5 O py
127 0.736662 5 O px 139 -0.719954 5 O dzz
Vector 173 Occ=0.000000D+00 E= 8.580651D+00
MO Center= -1.0D-01, -4.0D-01, 7.1D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.389016 2 C s 35 5.481138 2 C s
47 -3.116704 2 C dxx 52 -3.123694 2 C dzz
50 -3.098597 2 C dyy 58 -3.047982 2 C dzz
53 -3.028395 2 C dxx 56 -2.951615 2 C dyy
31 -1.762755 2 C s 68 -1.709059 3 C s
Vector 174 Occ=0.000000D+00 E= 8.676637D+00
MO Center= 5.5D-01, 4.3D-01, -3.7D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.711203 3 C s 64 5.695699 3 C s
76 -3.073860 3 C dxx 79 -3.080208 3 C dyy
81 -3.055000 3 C dzz 82 -2.874559 3 C dxx
85 -2.838716 3 C dyy 87 -2.763593 3 C dzz
60 -1.729737 3 C s 130 -1.441548 5 O s
Vector 175 Occ=0.000000D+00 E= 8.864758D+00
MO Center= -8.8D-01, -5.2D-01, 7.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.823927 1 F dxz 167 -0.743217 6 F dyz
97 -0.659152 4 O s 165 -0.592649 6 F dxz
166 0.567037 6 F dyy 126 0.535507 5 O s
19 -0.522690 1 F dxy 22 -0.480035 1 F dyz
168 -0.476607 6 F dzz 23 -0.402716 1 F dzz
Vector 176 Occ=0.000000D+00 E= 8.915130D+00
MO Center= -9.3D-01, -2.6D-01, 9.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.937414 6 F dyz 164 0.788023 6 F dxy
20 0.547060 1 F dxz 163 0.504271 6 F dxx
22 -0.498544 1 F dyz 168 -0.495930 6 F dzz
64 0.468139 3 C s 173 -0.457143 6 F dyz
18 -0.453995 1 F dxx 97 -0.411659 4 O s
Vector 177 Occ=0.000000D+00 E= 8.971269D+00
MO Center= -8.4D-01, -6.2D-01, 6.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.152585 1 F dxz 176 -0.881552 7 H s
164 -0.790044 6 F dxy 55 0.646364 2 C dxz
165 0.604113 6 F dxz 26 -0.593828 1 F dxz
68 0.576073 3 C s 64 0.555495 3 C s
97 0.521726 4 O s 19 -0.514093 1 F dxy
Vector 178 Occ=0.000000D+00 E= 8.985837D+00
MO Center= -7.7D-01, -9.3D-01, 5.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.933008 3 C s 167 0.862980 6 F dyz
18 0.815740 1 F dxx 23 -0.680558 1 F dzz
165 0.658244 6 F dxz 126 0.576894 5 O s
39 0.573010 2 C s 20 0.499064 1 F dxz
173 -0.454931 6 F dyz 24 -0.440129 1 F dxx
Vector 179 Occ=0.000000D+00 E= 8.998509D+00
MO Center= -8.5D-01, -6.0D-01, 7.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.896902 1 F dxy 22 -0.783236 1 F dyz
163 -0.706970 6 F dxx 126 -0.535033 5 O s
72 -0.510971 3 C s 166 0.504758 6 F dyy
25 -0.484205 1 F dxy 167 0.476011 6 F dyz
68 -0.471740 3 C s 20 0.425662 1 F dxz
Vector 180 Occ=0.000000D+00 E= 9.154466D+00
MO Center= -9.0D-01, -2.9D-01, 8.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.785492 2 C s 165 0.747749 6 F dxz
22 0.714983 1 F dyz 168 -0.662596 6 F dzz
68 0.650011 3 C s 64 0.636700 3 C s
164 -0.595400 6 F dxy 42 0.521495 2 C pz
166 0.496326 6 F dyy 21 -0.479900 1 F dyy
Vector 181 Occ=0.000000D+00 E= 9.211981D+00
MO Center= -8.0D-01, -8.1D-01, 6.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.993647 6 F dxz 20 -0.851770 1 F dxz
22 -0.796190 1 F dyz 171 -0.642113 6 F dxz
164 -0.619067 6 F dxy 21 0.608513 1 F dyy
26 0.546221 1 F dxz 56 -0.536352 2 C dyy
58 0.514332 2 C dzz 28 0.509590 1 F dyz
Vector 182 Occ=0.000000D+00 E= 9.360254D+00
MO Center= -8.2D-01, -6.0D-01, 7.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.349386 2 C s 19 -1.111770 1 F dxy
58 -1.026872 2 C dzz 25 0.775725 1 F dxy
64 0.777823 3 C s 167 0.702197 6 F dyz
56 -0.688140 2 C dyy 163 -0.634503 6 F dxx
22 0.608644 1 F dyz 126 0.600079 5 O s
Vector 183 Occ=0.000000D+00 E= 9.592260D+00
MO Center= -1.0D+00, 9.6D-02, 1.1D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.164405 6 F s 164 1.303786 6 F dxy
68 -1.186903 3 C s 39 1.135835 2 C s
170 -1.121636 6 F dxy 165 1.023813 6 F dxz
156 0.944514 6 F px 171 -0.874512 6 F dxz
41 -0.863539 2 C py 37 -0.765256 2 C py
Vector 184 Occ=0.000000D+00 E= 9.604855D+00
MO Center= -6.8D-01, -1.2D+00, 3.4D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.644753 2 C s 10 2.263392 1 F s
56 -1.491347 2 C dyy 53 -1.377097 2 C dxx
12 1.114385 1 F py 22 -1.100172 1 F dyz
58 -1.090994 2 C dzz 43 -0.989997 2 C s
19 -0.981716 1 F dxy 28 0.917873 1 F dyz
Vector 185 Occ=0.000000D+00 E= 1.742382D+01
MO Center= 5.3D-01, 5.1D-01, -1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.590423 5 O s 126 4.532200 5 O s
93 4.262061 4 O s 97 3.328682 4 O s
134 -2.765526 5 O dxx 137 -2.765026 5 O dyy
139 -2.773360 5 O dzz 72 2.393889 3 C s
145 -2.211976 5 O dzz 140 -2.193686 5 O dxx
Vector 186 Occ=0.000000D+00 E= 1.759522D+01
MO Center= 1.0D+00, 9.6D-01, -6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.387412 4 O s 97 5.839056 4 O s
122 -4.168443 5 O s 126 -3.764481 5 O s
105 -2.777804 4 O dxx 108 -2.777377 4 O dyy
110 -2.774334 4 O dzz 116 -2.328786 4 O dzz
111 -2.284396 4 O dxx 114 -2.283895 4 O dyy
Vector 187 Occ=0.000000D+00 E= 2.270813D+01
MO Center= -9.2D-01, -3.6D-01, 8.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 6.686640 6 F s 6 -5.202019 1 F s
155 4.244266 6 F s 10 -3.281734 1 F s
163 -2.647382 6 F dxx 166 -2.653545 6 F dyy
168 -2.649641 6 F dzz 169 -2.161709 6 F dxx
172 -2.149697 6 F dyy 174 -2.159749 6 F dzz
Vector 188 Occ=0.000000D+00 E= 2.292113D+01
MO Center= -8.2D-01, -8.3D-01, 5.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.657377 1 F s 151 5.185094 6 F s
10 4.684979 1 F s 43 3.775863 2 C s
155 3.632393 6 F s 18 -2.664096 1 F dxx
21 -2.657680 1 F dyy 23 -2.663187 1 F dzz
27 -2.218908 1 F dyy 72 -2.222522 3 C s
Vector 189 Occ=0.000000D+00 E= 3.502307D+01
MO Center= 3.4D-01, 1.3D-01, 3.4D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.853973 3 C s 39 7.341406 2 C s
64 4.554830 3 C s 60 -3.595778 3 C s
35 3.185313 2 C s 31 -2.814582 2 C s
82 -2.334375 3 C dxx 85 -2.325269 3 C dyy
87 -2.309260 3 C dzz 79 -2.204088 3 C dyy
Vector 190 Occ=0.000000D+00 E= 3.542800D+01
MO Center= 1.8D-01, -7.2D-02, 2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.486410 2 C s 68 -8.077859 3 C s
31 -3.634405 2 C s 35 3.367411 2 C s
58 -3.029241 2 C dzz 53 -3.011238 2 C dxx
56 -2.982289 2 C dyy 60 2.826272 3 C s
64 -2.606564 3 C s 87 2.389181 3 C dzz
Vector 191 Occ=0.000000D+00 E= 6.635565D+01
MO Center= 6.4D-01, 6.1D-01, -1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.259909 5 O s 126 4.066977 5 O s
97 3.810440 4 O s 118 -3.378128 5 O s
93 3.318949 4 O s 72 2.686522 3 C s
89 -2.687674 4 O s 117 2.118079 5 O s
130 -1.988898 5 O s 145 -1.863587 5 O dzz
Vector 192 Occ=0.000000D+00 E= 6.676299D+01
MO Center= 9.2D-01, 8.6D-01, -7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.529375 4 O s 126 -4.222002 5 O s
93 4.076317 4 O s 89 -3.403791 4 O s
122 -3.277069 5 O s 118 2.712230 5 O s
88 2.123261 4 O s 116 -1.987686 4 O dzz
111 -1.963658 4 O dxx 114 -1.962543 4 O dyy
Vector 193 Occ=0.000000D+00 E= 8.427531D+01
MO Center= -9.2D-01, -3.6D-01, 8.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.099068 6 F s 155 3.599959 6 F s
147 -3.298108 6 F s 6 -3.196836 1 F s
10 -2.787571 1 F s 2 2.572083 1 F s
146 2.170984 6 F s 1 -1.693213 1 F s
169 -1.654248 6 F dxx 172 -1.644529 6 F dyy
Vector 194 Occ=0.000000D+00 E= 8.495807D+01
MO Center= -8.2D-01, -8.2D-01, 6.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.146635 1 F s 10 4.085507 1 F s
43 3.550370 2 C s 2 -3.336905 1 F s
151 3.242646 6 F s 155 3.175393 6 F s
147 -2.603192 6 F s 1 2.179220 1 F s
72 -2.100353 3 C s 24 -1.722817 1 F dxx
center of mass
--------------
x = -0.03784290 y = 0.00514066 z = 0.02552502
moments of inertia (a.u.)
------------------
602.638166027422 -158.805915921157 135.591838887514
-158.805915921157 559.112260788119 36.715414766321
135.591838887514 36.715414766321 519.043112627098
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 -0.501530 -0.241646 -0.241646 -0.018239
1 0 1 0 -1.285057 -0.736245 -0.736245 0.187433
1 0 0 1 0.028875 0.171647 0.171647 -0.314419
2 2 0 0 -27.015773 -72.163111 -72.163111 117.310449
2 1 1 0 -2.981316 -40.489996 -40.489996 77.998677
2 1 0 1 3.132112 32.614424 32.614424 -62.096735
2 0 2 0 -27.156793 -82.404889 -82.404889 137.652984
2 0 1 1 1.066892 9.911251 9.911251 -18.755609
2 0 0 2 -23.607622 -94.959534 -94.959534 166.311446
Task times cpu: 2.4s wall: 3.5s
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-pbe-183691.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 24 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.49184187116692879
Task times cpu: 0.9s wall: 1.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-183691.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 25 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.32139506710923615
Task times cpu: 0.9s wall: 1.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
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 62
current total bytes 0 0
maximum total bytes 80120 33189176
maximum total K-bytes 81 33190
maximum total M-bytes 1 34
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
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. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 80.6s wall: 134.2s
SLURM_JOB_ID: 80286
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
----- ------------ --------- ------- -------- ------------------------------
80286 eric.bylaska bsc120c 1 140 4.667
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME