Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=73552
bylaska@archive.emsl.pnl.gov:chemdb2/33/91/tifany-155562.out00-25944-2022-5-7-22:54:17
argument 1 = /people/bylaska/Work/SNWC/tifany-155562-perm/tifany-155562.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-155562-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-155562-perm
######################### START NWCHEM INPUT DECK - NWJOB 763375 ########################
#
# queue_nwchem_JobId: 62768d9fb3a2058bc0d57cc7
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-155562.nw
#nwchem_output tifany-155562.out00
#nwchem_done tifany-155562.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-155562-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 155562 ########################
#
# NWChemJobId: 6275f37bda4448474bdbfc38
#
# NWChem Input Generation (tnt_submit5) - The current time is Fri May 6 21:19:40 2022
# - adding tag osmiles:[Ce+][Cl]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 155562
# - mformula = Ce1Cl1
# - name = [Ce+][Cl]
# - smiles = [Ce+][Cl]
# - csmiles = Cl[Ce+]
# - InChI = InChI=1S/Ce.ClH/h;1H/q+2;/p-1
# - InChIKey = ZSLNNKBKEPKTEU-UHFFFAOYSA-M
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = m06-2x
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = m06-2x
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 3
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
# Cl ________________________ Ce
#
#
#
#
#
title "swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3"
#
#vtag= osmiles:[Ce+][Cl]:osmiles
echo
start dft-m06-2x-155562
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Ce 1.10873 -0.01770 0.04500
Cl 3.77621 -0.01770 0.04500
end
basis "ao basis" cartesian print
Ce library Def2-TZVP
Cl library "6-311++G(2d,2p)"
end
ecp
Ce library Def2-TZVP
end
dft
direct
noio
grid nodisk
mult 3
xc m06-2x
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 1.750000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-m06-2x-155562.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
38
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-m06-2x-155562.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
39
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-m06-2x-155562.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
36
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-m06-2x-155562.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
37
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 155562 ########################
# queue_name: nwchem :queue_name
# label:tifany-155562.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-155562 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/OneDrive - PNNL/Projects-OneDrive/Tratnyek/ForTifany/tifany-155562:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 763375 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = node133.local
program = /scratch/nwchem
date = Sat May 7 08:18:51 2022
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-155562-perm/tifany-155562.nw
prefix = dft-m06-2x-155562.
data base = /people/bylaska/Work/SNWC/tifany-155562-perm/dft-m06-2x-155562.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-155562-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-155562-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
--------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ce 58.0000 -0.60462880 0.00000000 0.00000000
2 Cl 17.0000 2.06285120 0.00000000 0.00000000
Atomic Mass
-----------
Ce 139.905300
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 195.6036287109
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 2.66748
XYZ format geometry
-------------------
2
geometry
Ce -0.60462880 0.00000000 0.00000000
Cl 2.06285120 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 Ce | 5.04081 | 2.66748
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
Ce (Cerium)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.69206810E+04 0.000005
1 S 7.14241900E+03 0.000062
1 S 1.14922790E+03 0.000408
1 S 6.26047400E+02 0.000080
1 S 1.37281300E+02 0.003559
2 S 3.66434000E+01 1.000000
3 S 2.59742000E+01 1.000000
4 S 1.18859000E+01 1.000000
5 S 3.02840000E+00 1.000000
6 S 1.56640000E+00 1.000000
7 S 5.93700000E-01 1.000000
8 S 2.63000000E-01 1.000000
9 S 4.90000000E-02 1.000000
10 S 2.07000000E-02 1.000000
11 P 1.54061420E+03 -0.000027
11 P 3.27036205E+02 -0.000285
11 P 1.09603502E+02 -0.000323
11 P 2.15388438E+01 -0.070680
11 P 1.31938727E+01 0.248040
11 P 3.02694433E+00 -0.258594
12 P 6.43694639E+00 -0.108095
12 P 3.87983982E+00 -0.238033
12 P 1.90482182E+00 -0.197360
13 P 1.34400272E+00 1.000000
14 P 7.51709891E-01 1.000000
15 P 3.35820286E-01 1.000000
16 P 1.36794556E-01 1.000000
17 P 3.48983929E-02 1.000000
18 D 3.67715700E+02 0.000120
18 D 1.09879800E+02 0.000991
18 D 3.60211000E+01 0.007778
18 D 1.47637000E+01 -0.062958
18 D 7.32810000E+00 0.180342
18 D 3.94410000E+00 0.432529
19 D 2.02020000E+00 1.000000
20 D 9.64900000E-01 1.000000
21 D 3.27300000E-01 1.000000
22 D 1.03200000E-01 1.000000
23 F 1.23482100E+02 0.001566
23 F 4.39881000E+01 0.018101
23 F 1.94518000E+01 0.076157
23 F 8.60130000E+00 0.192683
23 F 3.80490000E+00 0.324332
24 F 1.61760000E+00 1.000000
25 F 6.36400000E-01 1.000000
26 F 2.16400000E-01 1.000000
27 G 3.71100000E-01 1.000000
Cl (Chlorine)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.05819000E+05 0.000738
1 S 1.58720000E+04 0.005718
1 S 3.61965000E+03 0.029495
1 S 1.03080000E+03 0.117286
1 S 3.39908000E+02 0.362949
1 S 1.24538000E+02 0.584149
2 S 1.24538000E+02 0.134177
2 S 4.95135000E+01 0.624250
2 S 2.08056000E+01 0.291756
3 S 6.58346000E+00 1.000000
4 S 2.56468000E+00 1.000000
5 S 5.59763000E-01 1.000000
6 S 1.83273000E-01 1.000000
7 P 5.89776000E+02 0.002391
7 P 1.39849000E+02 0.018504
7 P 4.51413000E+01 0.081377
7 P 1.68733000E+01 0.221552
7 P 6.74110000E+00 0.772569
8 P 6.74110000E+00 -1.572244
8 P 2.77152000E+00 0.992389
9 S 4.83000000E-02 1.000000
10 P 4.83000000E-02 1.000000
11 P 1.02387000E+00 1.000000
12 P 3.81368000E-01 1.000000
13 P 1.09437000E-01 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
Cl 6-311++G(2d,2p) 15 37 7s6p2d
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
**** WARNING Zero Coefficient **** on atom " Ce"
angular momentum value:-1 standard basis set name: "Def2-TZVP"
input line that generated warning:
3321: 2 1.00000000 0.00000000
Local ECP potential is zero and ignored
ECP "ecp basis" -> "" (cartesian)
-----
Ce (Cerium) Replaces 28 electrons
------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U-s Both 2.00 20.137829 580.083457
2 U-p Both 2.00 15.998482 310.302833
3 U-d Both 2.00 14.974187 167.813944
4 U-f Both 2.00 23.402455 -49.390229
5 U-g Both 2.00 16.570553 -21.331879
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
no constraints, skipping 0.000000000000000E+000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ce 58.0000 -0.60462880 0.00000000 0.00000000
2 Cl 17.0000 2.06285120 0.00000000 0.00000000
Atomic Mass
-----------
Ce 139.905300
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 195.6036287109
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 46
Alpha electrons : 24
Beta electrons : 22
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
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.
--- ---------- --------- --------- ---------
Ce 1.85 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89885E-08
Largest S eigenvalue : 9.92774E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.90D-08 1.44D-06 9.93D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -1000.66746243
Renormalizing density from 47.29 to 46
Non-variational initial energy
------------------------------
Total energy = -920.709894
1-e energy = -1614.524758
2-e energy = 592.640573
HOMO = -0.345482
LUMO = -0.237658
Time after variat. SCF: 6.0
Time prior to 1st pass: 6.0
Grid integrated density: 45.821652049795
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62215260
Stack Space remaining (MW): 62.26 62257884
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -933.2827083794 -1.03D+03 3.63D+00 2.48D+00 8.9
3.66D+00 2.17D+00
d= 0,ls=0.5,diis 2 -918.7739568007 1.45D+01 4.95D-02 4.10D+01 11.5
4.94D-02 3.66D+01
d= 0,ls=0.5,diis 3 -920.4200049069 -1.65D+00 3.91D-02 3.17D+01 14.0
3.90D-02 2.84D+01
d= 0,ls=0.5,diis 4 -921.2336613682 -8.14D-01 4.50D-03 2.99D+01 16.1
2.54D-03 2.60D+01
d= 0,ls=0.5,diis 5 -921.9531374820 -7.19D-01 8.64D-03 3.08D+01 18.6
4.94D-03 2.49D+01
d= 0,ls=0.5,diis 6 -923.4155197096 -1.46D+00 1.99D-02 3.14D+01 21.1
1.97D-02 2.31D+01
d= 0,ls=0.5,diis 7 -925.3199699107 -1.90D+00 7.83D-03 2.78D+01 23.7
6.33D-03 2.16D+01
d= 0,ls=0.5,diis 8 -926.9296841985 -1.61D+00 4.86D-03 2.23D+01 26.2
6.44D-03 2.04D+01
d= 0,ls=0.5,diis 9 -928.1041082969 -1.17D+00 1.73D-02 1.84D+01 28.8
1.22D-02 1.86D+01
d= 0,ls=0.5,diis 10 -928.8473887886 -7.43D-01 7.59D-03 1.65D+01 31.1
7.51D-03 1.73D+01
d= 0,ls=0.5,diis 11 -929.3263059765 -4.79D-01 3.65D+00 1.58D+01 33.6
3.67D+00 1.65D+01
d= 0,ls=0.5,diis 12 -934.3625300898 -5.04D+00 6.60D-03 1.04D+00 36.4
5.65D-03 7.96D-01
d= 0,ls=0.5,diis 13 -934.7924985771 -4.30D-01 2.47D-03 1.68D-01 39.2
1.99D-03 1.25D-01
d= 0,ls=0.5,diis 14 -934.8513271676 -5.88D-02 1.83D-03 5.68D-02 42.0
1.07D-03 3.53D-02
Resetting Diis
d= 0,ls=0.5,diis 15 -934.8766068124 -2.53D-02 1.47D-03 1.78D-02 44.9
7.19D-04 1.08D-02
d= 0,ls=0.5,diis 16 -934.8876720817 -1.11D-02 8.89D-04 2.84D-03 47.7
3.75D-04 1.75D-03
d= 0,ls=0.5,diis 17 -934.8907045147 -3.03D-03 5.71D-04 1.10D-03 50.5
1.99D-04 9.01D-04
d= 0,ls=0.5,diis 18 -934.8918595572 -1.16D-03 5.58D-04 5.24D-04 52.9
1.43D-04 2.39D-04
d= 0,ls=0.5,diis 19 -934.8926264806 -7.67D-04 5.46D-04 3.95D-04 55.7
8.94D-05 6.08D-05
d= 0,ls=0.5,diis 20 -934.8932288671 -6.02D-04 5.91D-04 3.20D-04 58.4
6.42D-05 2.19D-05
d= 0,ls=0.5,diis 21 -934.8937880229 -5.59D-04 6.49D-04 2.67D-04 61.1
4.83D-05 9.19D-06
d= 0,ls=0.5,diis 22 -934.8943332632 -5.45D-04 8.27D-04 2.23D-04 63.8
5.50D-05 3.66D-06
d= 0,ls=0.5,diis 23 -934.8949408160 -6.08D-04 5.50D-04 1.93D-04 66.5
1.58D-05 1.66D-05
d= 0,ls=0.5,diis 24 -934.8953094828 -3.69D-04 1.30D-03 1.60D-04 69.3
1.11D-04 9.13D-06
d= 0,ls=0.5,diis 25 -934.8960233525 -7.14D-04 1.33D-03 2.07D-04 71.8
6.50D-05 1.14D-04
d= 0,ls=0.5,diis 26 -934.8966216296 -5.98D-04 8.85D-04 2.19D-04 74.6
1.96D-05 1.48D-04
d= 0,ls=0.5,diis 27 -934.8969801454 -3.59D-04 8.42D-04 1.27D-04 77.1
2.41D-05 6.84D-05
d= 0,ls=0.5,diis 28 -934.8972634970 -2.83D-04 9.28D-04 9.90D-05 79.9
3.53D-05 4.68D-05
d= 0,ls=0.5,diis 29 -934.8975249066 -2.61D-04 1.02D-03 1.11D-04 82.6
3.14D-05 6.57D-05
d= 0,ls=0.5,diis 30 -934.8977759962 -2.51D-04 5.26D-04 1.23D-04 85.3
8.41D-06 7.91D-05
d= 0,ls=0.5,diis 31 -934.8979061351 -1.30D-04 6.21D-04 7.17D-05 88.0
1.44D-05 3.74D-05
d= 0,ls=0.5,diis 32 -934.8980418802 -1.36D-04 8.98D-04 5.75D-05 90.8
2.06D-05 2.78D-05
d= 0,ls=0.5,diis 33 -934.8982235615 -1.82D-04 7.52D-04 6.24D-05 93.5
1.24D-05 3.21D-05
d= 0,ls=0.5,diis 34 -934.8983723757 -1.49D-04 6.90D-04 5.15D-05 96.2
1.04D-05 2.34D-05
d= 0,ls=0.5,diis 35 -934.8985057454 -1.33D-04 6.99D-04 4.14D-05 98.7
1.24D-05 1.55D-05
d= 0,ls=0.5,diis 36 -934.8986397025 -1.34D-04 4.00D-04 3.28D-05 101.6
4.48D-06 8.39D-06
d= 0,ls=0.5,diis 37 -934.8987180425 -7.83D-05 7.33D-04 2.22D-05 104.1
1.82D-05 1.47D-06
d= 0,ls=0.5,diis 38 -934.8988459026 -1.28D-04 7.34D-04 3.46D-05 106.9
1.24D-05 1.31D-05
d= 0,ls=0.5,diis 39 -934.8989725335 -1.27D-04 5.12D-04 3.79D-05 109.6
5.38D-06 1.62D-05
d= 0,ls=0.5,diis 40 -934.8990617234 -8.92D-05 2.20D-03 2.82D-05 112.3
4.67D-05 8.17D-06
d= 0,ls=0.5,diis 41 -934.8993679033 -3.06D-04 1.45D-03 1.70D-04 115.2
1.87D-05 1.17D-04
d= 0,ls=0.5,diis 42 -934.8995585079 -1.91D-04 6.97D-04 1.63D-04 117.9
1.76D-05 1.27D-04
d= 0,ls=0.5,diis 43 -934.8996710525 -1.13D-04 3.48D-04 5.37D-05 120.4
3.45D-05 3.59D-05
d= 0,ls=0.5,diis 44 -934.8996686646 2.39D-06 9.21D-04 3.39D-05 123.1
1.94D-05 2.92D-05
d= 0,ls=0.5,diis 45 -934.8997606360 -9.20D-05 7.65D-04 3.78D-05 126.0
1.98D-05 2.54D-05
d= 0,ls=0.5,diis 46 -934.8998219266 -6.13D-05 1.12D-03 2.28D-05 128.7
1.47D-05 1.10D-05
d= 0,ls=0.5,diis 47 -934.8998708628 -4.89D-05 3.13D-04 5.34D-05 131.2
2.89D-05 3.34D-05
d= 0,ls=0.5,diis 48 -934.8998780052 -7.14D-06 2.56D-04 2.42D-05 133.9
6.52D-06 2.43D-05
d= 0,ls=0.5,diis 49 -934.8998897605 -1.18D-05 2.97D-04 1.18D-05 136.6
5.29D-06 1.01D-05
d= 0,ls=0.5,diis 50 -934.8998997477 -9.99D-06 2.96D-04 5.48D-06 139.4
4.61D-06 3.66D-06
d= 0,ls=0.5,diis 51 -934.8999060391 -6.29D-06 1.33D-04 2.78D-06 142.1
2.01D-06 9.93D-07
d= 0,ls=0.5,diis 52 -934.8999084702 -2.43D-06 8.93D-05 9.87D-07 144.7
1.42D-06 3.16D-07
d= 0,ls=0.5,diis 53 -934.8999096385 -1.17D-06 7.32D-05 4.81D-07 147.4
1.27D-06 1.94D-07
d= 0,ls=0.5,diis 54 -934.8999103036 -6.65D-07 3.00D-05 2.90D-07 149.9
5.27D-07 1.01D-07
d= 0,ls=0.5,diis 55 -934.8999106104 -3.07D-07 2.84D-05 1.24D-07 152.7
4.09D-07 5.39D-08
d= 0,ls=0.5,diis 56 -934.8999107972 -1.87D-07 1.63D-05 8.57D-08 155.4
2.48D-07 3.71D-08
d= 0,ls=0.5,diis 57 -934.8999109206 -1.23D-07 1.63D-05 5.67D-08 158.2
4.00D-07 1.99D-08
d= 0,ls=0.5,diis 58 -934.8999110439 -1.23D-07 1.10D-05 4.76D-08 160.9
1.33D-07 1.63D-08
d= 0,ls=0.5,diis 59 -934.8999111202 -7.63D-08 2.69D-05 4.16D-08 163.6
9.47D-07 1.49D-08
d= 0,ls=0.5,diis 60 -934.8999112959 -1.76D-07 1.86D-05 5.18D-08 166.0
3.05D-07 2.77D-08
d= 0,ls=0.5,diis 61 -934.8999114108 -1.15D-07 2.65D-05 4.11D-08 168.8
6.53D-07 2.05D-08
d= 0,ls=0.5,diis 62 -934.8999115506 -1.40D-07 2.11D-05 4.76D-08 171.5
3.33D-07 2.86D-08
d= 0,ls=0.5,diis 63 -934.8999116560 -1.05D-07 1.89D-05 3.88D-08 174.0
2.79D-07 2.22D-08
d= 0,ls=0.5,diis 64 -934.8999117398 -8.38D-08 1.94D-05 3.41D-08 176.7
3.19D-07 1.96D-08
d= 0,ls=0.5,diis 65 -934.8999118173 -7.75D-08 1.89D-05 3.24D-08 179.3
2.26D-07 1.92D-08
d= 0,ls=0.5,diis 66 -934.8999118789 -6.16D-08 6.63D-06 3.03D-08 181.8
1.02D-07 1.75D-08
Total DFT energy = -934.899911906326
One electron energy = -1646.189546300197
Coulomb energy = 668.486810641208
Exchange-Corr. energy = -58.371466959862
Nuclear repulsion energy = 101.174290712525
Numeric. integr. density = 45.999999202576
Total iterative time = 178.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027589D+02
MO Center= 2.1D+00, -2.3D-11, -5.8D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653968 2 Cl s 117 0.411441 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.140168D+01
MO Center= -6.0D-01, -2.2D-07, -5.3D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.109646 1 Ce s 4 1.032774 1 Ce s
3 -0.592429 1 Ce s 2 0.212391 1 Ce s
6 -0.208836 1 Ce s 7 -0.119878 1 Ce s
8 0.057509 1 Ce s 43 -0.038854 1 Ce dzz
38 -0.038232 1 Ce dxx 41 -0.036942 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.900691D+00
MO Center= 2.1D+00, -1.4D-08, -4.3D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.616010 2 Cl s 119 0.498302 2 Cl s
118 -0.327500 2 Cl s 117 -0.121967 2 Cl s
121 0.025323 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.332108D+00
MO Center= -6.0D-01, -5.3D-08, -8.4D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.633333 1 Ce pz 13 0.315376 1 Ce pz
19 -0.155836 1 Ce pz
Vector 5 Occ=1.000000D+00 E=-8.329460D+00
MO Center= -6.0D-01, -1.1D-06, 8.0D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.635353 1 Ce px 11 0.315599 1 Ce px
17 -0.153368 1 Ce px
Vector 6 Occ=1.000000D+00 E=-8.317188D+00
MO Center= -6.0D-01, 1.1D-06, 3.8D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.637035 1 Ce py 12 0.315815 1 Ce py
18 -0.150767 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.621884D+00
MO Center= 2.1D+00, -1.2D-08, -3.9D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238728 2 Cl px 126 0.335709 2 Cl px
133 0.045240 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.621119D+00
MO Center= 2.1D+00, -1.1D-09, 7.2D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238757 2 Cl pz 128 0.335674 2 Cl pz
135 0.045293 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.621057D+00
MO Center= 2.1D+00, 2.3D-08, -2.5D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238757 2 Cl py 127 0.335673 2 Cl py
134 0.045291 2 Cl py
Vector 10 Occ=1.000000D+00 E=-4.461827D+00
MO Center= -6.0D-01, 3.1D-08, -2.2D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.556614 1 Ce dzz 43 0.390467 1 Ce dzz
35 -0.314049 1 Ce dyy 32 -0.234559 1 Ce dxx
41 -0.223188 1 Ce dyy 38 -0.167996 1 Ce dxx
49 0.156885 1 Ce dzz 47 -0.092604 1 Ce dyy
44 -0.068331 1 Ce dxx
Vector 11 Occ=1.000000D+00 E=-4.451315D+00
MO Center= -6.0D-01, -4.8D-06, -2.0D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.962038 1 Ce dxy 39 0.677203 1 Ce dxy
45 0.278611 1 Ce dxy
Vector 12 Occ=1.000000D+00 E=-4.449761D+00
MO Center= -6.0D-01, 4.4D-06, 2.3D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.503868 1 Ce dxx 35 -0.455825 1 Ce dyy
38 0.354457 1 Ce dxx 41 -0.321166 1 Ce dyy
44 0.143584 1 Ce dxx 47 -0.131813 1 Ce dyy
37 -0.045159 1 Ce dzz 43 -0.032820 1 Ce dzz
Vector 13 Occ=1.000000D+00 E=-4.440059D+00
MO Center= -6.0D-01, 1.3D-06, 5.2D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963529 1 Ce dyz 42 0.679409 1 Ce dyz
48 0.271651 1 Ce dyz 33 -0.025020 1 Ce dxy
Vector 14 Occ=1.000000D+00 E=-4.436219D+00
MO Center= -6.0D-01, -1.2D-06, -5.0D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.965050 1 Ce dxz 40 0.681030 1 Ce dxz
46 0.267427 1 Ce dxz
Vector 15 Occ=1.000000D+00 E=-1.825671D+00
MO Center= -6.1D-01, 7.0D-06, 1.6D-05, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.769241 1 Ce s 4 -0.567835 1 Ce s
8 -0.372409 1 Ce s 3 0.293855 1 Ce s
44 -0.190455 1 Ce dxx 49 -0.191142 1 Ce dzz
47 -0.189982 1 Ce dyy 55 -0.175923 1 Ce dzz
50 -0.163227 1 Ce dxx 53 -0.163684 1 Ce dyy
Vector 16 Occ=1.000000D+00 E=-1.107602D+00
MO Center= -3.4D-01, 6.2D-06, 4.1D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.588231 1 Ce px 20 0.436171 1 Ce px
14 0.357000 1 Ce px 121 0.194066 2 Cl s
11 0.139997 1 Ce px 120 -0.115880 2 Cl s
122 0.071313 2 Cl s 26 0.069484 1 Ce px
119 -0.060755 2 Cl s 92 0.049260 1 Ce fxxx
Vector 17 Occ=1.000000D+00 E=-1.099584D+00
MO Center= -6.1D-01, 4.5D-06, -3.6D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.644588 1 Ce pz 22 0.469966 1 Ce pz
16 0.382196 1 Ce pz 13 0.149768 1 Ce pz
28 0.074491 1 Ce pz 101 0.045799 1 Ce fzzz
99 0.042108 1 Ce fyyz 19 -0.038824 1 Ce pz
94 0.036360 1 Ce fxxz 74 -0.034816 1 Ce fxxz
Vector 18 Occ=1.000000D+00 E=-1.092469D+00
MO Center= -6.1D-01, -5.6D-06, 3.5D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.641330 1 Ce py 21 0.454560 1 Ce py
15 0.382763 1 Ce py 12 0.150303 1 Ce py
27 0.072471 1 Ce py 98 0.046644 1 Ce fyyy
100 0.045744 1 Ce fyzz 93 0.044722 1 Ce fxxy
18 -0.032890 1 Ce py 80 -0.032132 1 Ce fyzz
Vector 19 Occ=1.000000D+00 E=-9.757403D-01
MO Center= 1.7D+00, -2.3D-07, 2.0D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.634277 2 Cl s 120 -0.381822 2 Cl s
122 0.301686 2 Cl s 23 -0.241818 1 Ce px
119 -0.199276 2 Cl s 20 -0.164481 1 Ce px
14 -0.137159 1 Ce px 118 0.101349 2 Cl s
148 0.073734 2 Cl dxx 151 0.068828 2 Cl dyy
Vector 20 Occ=1.000000D+00 E=-5.114644D-01
MO Center= 1.8D+00, -2.5D-05, -6.5D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.524371 2 Cl px 123 -0.324246 2 Cl px
139 0.294142 2 Cl px 133 0.241809 2 Cl px
23 0.163908 1 Ce px 26 -0.150707 1 Ce px
56 -0.136445 1 Ce dxx 95 0.118684 1 Ce fxyy
97 0.115372 1 Ce fxzz 9 -0.103291 1 Ce s
Vector 21 Occ=1.000000D+00 E=-4.941345D-01
MO Center= 1.9D+00, 3.1D-06, 2.9D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.538156 2 Cl pz 141 0.367842 2 Cl pz
125 -0.327606 2 Cl pz 135 0.243409 2 Cl pz
58 0.141211 1 Ce dxz 52 0.104909 1 Ce dxz
128 -0.082020 2 Cl pz 25 -0.081474 1 Ce pz
28 0.080876 1 Ce pz 94 0.073783 1 Ce fxxz
Vector 22 Occ=1.000000D+00 E=-4.940527D-01
MO Center= 1.9D+00, 1.5D-05, 7.9D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.537350 2 Cl py 140 0.368071 2 Cl py
124 -0.327220 2 Cl py 134 0.243160 2 Cl py
57 0.132540 1 Ce dxy 63 0.121531 1 Ce fxxy
51 0.091097 1 Ce dxy 73 0.089474 1 Ce fxxy
93 0.088562 1 Ce fxxy 127 -0.081927 2 Cl py
Vector 23 Occ=1.000000D+00 E=-4.244296D-01
MO Center= -6.2D-01, -1.2D-04, 1.3D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.950957 1 Ce fyyz 79 0.663010 1 Ce fyyz
64 0.589941 1 Ce fxxz 89 0.568270 1 Ce fyyz
71 -0.514324 1 Ce fzzz 74 0.408092 1 Ce fxxz
81 -0.361357 1 Ce fzzz 84 0.347976 1 Ce fxxz
91 -0.307304 1 Ce fzzz 99 0.303865 1 Ce fyyz
Vector 24 Occ=1.000000D+00 E=-4.118311D-01
MO Center= -7.2D-01, 6.1D-05, -2.8D-04, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.207179 1 Ce fxxy 73 0.849525 1 Ce fxxy
83 0.722834 1 Ce fxxy 93 0.391769 1 Ce fxxy
68 -0.384413 1 Ce fyyy 78 -0.271642 1 Ce fyyy
51 -0.233757 1 Ce dxy 88 -0.232725 1 Ce fyyy
57 -0.201019 1 Ce dxy 98 -0.130161 1 Ce fyyy
Vector 25 Occ=0.000000D+00 E=-2.308993D-01
MO Center= -1.0D+00, 6.6D-05, 1.9D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.351002 1 Ce s 26 -0.418116 1 Ce px
56 -0.335995 1 Ce dxx 50 -0.300669 1 Ce dxx
8 -0.271654 1 Ce s 10 0.251120 1 Ce s
5 0.217227 1 Ce s 95 0.213591 1 Ce fxyy
97 0.203049 1 Ce fxzz 129 -0.194867 2 Cl s
Vector 26 Occ=0.000000D+00 E=-1.944621D-01
MO Center= -6.3D-01, 3.2D-04, 9.0D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.098281 1 Ce dyz 54 0.961407 1 Ce dyz
36 -0.258451 1 Ce dyz 42 -0.161559 1 Ce dyz
48 0.127601 1 Ce dyz 106 -0.117589 1 Ce gxxyz
115 -0.117606 1 Ce gyzzz 113 -0.112518 1 Ce gyyyz
96 -0.073301 1 Ce fxyz 66 -0.037844 1 Ce fxyz
Vector 27 Occ=0.000000D+00 E=-1.939367D-01
MO Center= -6.3D-01, 1.8D-04, 2.5D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.562580 1 Ce dzz 59 0.523251 1 Ce dyy
55 -0.486801 1 Ce dzz 53 0.460034 1 Ce dyy
37 0.130933 1 Ce dzz 35 -0.128377 1 Ce dyy
43 0.081574 1 Ce dzz 41 -0.078040 1 Ce dyy
107 0.069188 1 Ce gxxzz 49 -0.067686 1 Ce dzz
Vector 28 Occ=0.000000D+00 E=-1.846830D-01
MO Center= -1.0D+00, -2.2D-04, -1.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.982857 1 Ce dxz 52 0.817659 1 Ce dxz
31 -0.439784 1 Ce pz 28 -0.416945 1 Ce pz
99 0.253465 1 Ce fyyz 34 -0.225497 1 Ce dxz
101 0.196348 1 Ce fzzz 141 -0.194399 2 Cl pz
94 0.156516 1 Ce fxxz 40 -0.147143 1 Ce dxz
Vector 29 Occ=0.000000D+00 E=-1.791664D-01
MO Center= -9.6D-01, -5.4D-04, -3.2D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.924873 1 Ce dxy 51 0.744634 1 Ce dxy
30 -0.497668 1 Ce py 27 -0.299546 1 Ce py
63 0.264058 1 Ce fxxy 83 0.216508 1 Ce fxxy
33 -0.214098 1 Ce dxy 93 0.196352 1 Ce fxxy
73 0.194537 1 Ce fxxy 140 -0.188337 2 Cl py
Vector 30 Occ=0.000000D+00 E=-1.742856D-01
MO Center= -1.7D+00, 1.1D-04, 3.3D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.998455 1 Ce px 129 -0.783739 2 Cl s
9 0.752720 1 Ce s 122 0.588429 2 Cl s
56 -0.529816 1 Ce dxx 50 -0.380308 1 Ce dxx
130 0.235713 2 Cl px 26 0.222485 1 Ce px
139 -0.182852 2 Cl px 53 0.176132 1 Ce dyy
Vector 31 Occ=0.000000D+00 E=-1.412762D-01
MO Center= -3.7D-01, 8.3D-05, -1.1D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.970868 1 Ce pz 58 0.464052 1 Ce dxz
52 0.406176 1 Ce dxz 28 0.386799 1 Ce pz
94 -0.254393 1 Ce fxxz 25 -0.236671 1 Ce pz
101 -0.179713 1 Ce fzzz 141 -0.177979 2 Cl pz
99 -0.137822 1 Ce fyyz 138 -0.133517 2 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.381463D-01
MO Center= -3.0D-01, 2.3D-04, -1.8D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.981069 1 Ce py 57 0.518994 1 Ce dxy
51 0.424820 1 Ce dxy 140 -0.186111 2 Cl py
27 0.172269 1 Ce py 24 -0.167696 1 Ce py
63 0.145779 1 Ce fxxy 137 -0.143759 2 Cl py
33 -0.129942 1 Ce dxy 98 -0.104330 1 Ce fyyy
Vector 33 Occ=0.000000D+00 E=-8.456027D-02
MO Center= 5.6D-01, -1.6D-04, 6.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.491856 1 Ce s 29 1.396261 1 Ce px
129 -0.917805 2 Cl s 9 -0.775223 1 Ce s
56 0.631157 1 Ce dxx 122 -0.497933 2 Cl s
26 -0.456297 1 Ce px 50 0.381419 1 Ce dxx
97 0.360786 1 Ce fxzz 130 0.340571 2 Cl px
Vector 34 Occ=0.000000D+00 E=-7.185911D-02
MO Center= -1.8D+00, 6.4D-05, -1.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.616998 1 Ce s 10 -2.600366 1 Ce s
26 -1.100124 1 Ce px 59 -0.927455 1 Ce dyy
61 -0.916549 1 Ce dzz 29 0.660796 1 Ce px
97 0.589572 1 Ce fxzz 8 -0.564112 1 Ce s
122 -0.558571 2 Cl s 95 0.553207 1 Ce fxyy
Vector 35 Occ=0.000000D+00 E=-3.589702D-02
MO Center= -5.9D-01, -9.4D-05, -1.7D-04, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.784367 1 Ce fxyz 76 1.292690 1 Ce fxyz
86 1.231811 1 Ce fxyz 96 1.213546 1 Ce fxyz
60 0.048283 1 Ce dyz 106 -0.042445 1 Ce gxxyz
152 0.038411 2 Cl dyz
Vector 36 Occ=0.000000D+00 E=-3.125788D-02
MO Center= -4.8D-01, 4.3D-05, 4.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.998348 1 Ce fxxz 69 -0.740335 1 Ce fyyz
74 0.712512 1 Ce fxxz 84 0.686694 1 Ce fxxz
94 0.626537 1 Ce fxxz 79 -0.538608 1 Ce fyyz
89 -0.517379 1 Ce fyyz 99 -0.519037 1 Ce fyyz
132 -0.199017 2 Cl pz 9 -0.155447 1 Ce s
Vector 37 Occ=0.000000D+00 E=-2.943950D-02
MO Center= -2.0D-01, -2.7D-05, -4.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.709383 1 Ce s 26 -1.578354 1 Ce px
129 -1.482381 2 Cl s 130 1.112559 2 Cl px
29 1.056111 1 Ce px 67 -0.986831 1 Ce fxzz
92 0.820446 1 Ce fxxx 95 0.786352 1 Ce fxyy
122 0.734228 2 Cl s 77 -0.672041 1 Ce fxzz
Vector 38 Occ=0.000000D+00 E=-2.273432D-02
MO Center= -6.0D-01, -3.4D-04, 3.4D-05, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.127250 1 Ce fyzz 80 0.785904 1 Ce fyzz
90 0.784150 1 Ce fyzz 100 0.746775 1 Ce fyzz
68 -0.296153 1 Ce fyyy 98 -0.242749 1 Ce fyyy
63 -0.239938 1 Ce fxxy 78 -0.217272 1 Ce fyyy
88 -0.214516 1 Ce fyyy 93 -0.194964 1 Ce fxxy
Vector 39 Occ=0.000000D+00 E=-2.074130D-02
MO Center= -2.6D-01, 1.4D-04, -7.0D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.140215 1 Ce s 129 -1.286658 2 Cl s
26 -1.162092 1 Ce px 65 -1.029450 1 Ce fxyy
130 0.998488 2 Cl px 29 0.817605 1 Ce px
97 0.774774 1 Ce fxzz 122 0.733758 2 Cl s
75 -0.715368 1 Ce fxyy 85 -0.671785 1 Ce fxyy
Vector 40 Occ=0.000000D+00 E=-5.859443D-03
MO Center= 2.3D+00, -1.1D-05, 2.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.806763 2 Cl pz 141 -0.818706 2 Cl pz
28 -0.714565 1 Ce pz 31 -0.553904 1 Ce pz
94 0.409817 1 Ce fxxz 101 0.312184 1 Ce fzzz
99 0.251417 1 Ce fyyz 52 -0.170574 1 Ce dxz
84 0.157352 1 Ce fxxz 25 0.134885 1 Ce pz
Vector 41 Occ=0.000000D+00 E=-5.832383D-03
MO Center= 2.3D+00, -9.5D-05, 1.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.827016 2 Cl py 140 -0.819333 2 Cl py
30 -0.593032 1 Ce py 27 -0.517523 1 Ce py
93 0.246026 1 Ce fxxy 98 0.246886 1 Ce fyyy
100 0.195534 1 Ce fyzz 51 -0.174227 1 Ce dxy
57 -0.155387 1 Ce dxy 134 -0.095930 2 Cl py
Vector 42 Occ=0.000000D+00 E= 1.279459D-03
MO Center= 1.8D+00, 1.5D-04, 1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.704592 2 Cl s 9 3.617329 1 Ce s
122 2.065199 2 Cl s 29 1.870186 1 Ce px
26 -0.973395 1 Ce px 59 -0.927390 1 Ce dyy
61 -0.922291 1 Ce dzz 139 0.680694 2 Cl px
10 0.627271 1 Ce s 92 0.501189 1 Ce fxxx
Vector 43 Occ=0.000000D+00 E= 3.588670D-02
MO Center= 1.6D+00, 8.9D-05, 4.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.850917 2 Cl s 9 -3.255257 1 Ce s
122 -2.722210 2 Cl s 130 -2.670247 2 Cl px
29 -1.444399 1 Ce px 139 0.728914 2 Cl px
10 -0.622086 1 Ce s 121 0.570043 2 Cl s
26 -0.554792 1 Ce px 153 0.464014 2 Cl dzz
Vector 44 Occ=0.000000D+00 E= 5.202504D-02
MO Center= -8.2D-01, 1.3D-05, 9.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.630756 1 Ce pz 94 -4.417045 1 Ce fxxz
99 -4.419106 1 Ce fyyz 101 -4.421298 1 Ce fzzz
25 -2.758683 1 Ce pz 31 -1.548885 1 Ce pz
84 -0.646843 1 Ce fxxz 91 -0.629725 1 Ce fzzz
89 -0.623753 1 Ce fyyz 132 0.398499 2 Cl pz
Vector 45 Occ=0.000000D+00 E= 5.283837D-02
MO Center= -7.9D-01, 7.7D-05, 9.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.633841 1 Ce py 98 -4.431255 1 Ce fyyy
100 -4.425695 1 Ce fyzz 93 -4.398907 1 Ce fxxy
24 -2.742715 1 Ce py 30 -1.512685 1 Ce py
83 -0.655559 1 Ce fxxy 90 -0.657738 1 Ce fyzz
88 -0.638398 1 Ce fyyy 131 0.358123 2 Cl py
Vector 46 Occ=0.000000D+00 E= 8.082994D-02
MO Center= -1.2D+00, 4.5D-05, 1.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.114302 1 Ce s 56 -5.129267 1 Ce dxx
59 -4.943798 1 Ce dyy 61 -4.948288 1 Ce dzz
10 -3.880547 1 Ce s 8 -1.736194 1 Ce s
26 1.520420 1 Ce px 53 -1.106682 1 Ce dyy
50 -1.099623 1 Ce dxx 55 -1.103052 1 Ce dzz
Vector 47 Occ=0.000000D+00 E= 1.237253D-01
MO Center= 3.1D-01, -7.2D-08, -1.1D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.117941 1 Ce px 92 -4.962970 1 Ce fxxx
95 -4.904230 1 Ce fxyy 97 -4.891521 1 Ce fxzz
23 -3.241183 1 Ce px 129 -1.162510 2 Cl s
139 0.781554 2 Cl px 87 -0.704442 1 Ce fxzz
85 -0.694869 1 Ce fxyy 29 -0.660018 1 Ce px
Vector 48 Occ=0.000000D+00 E= 1.779229D-01
MO Center= -5.6D-01, -4.4D-05, -3.8D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.073634 1 Ce dyz 113 -1.258073 1 Ce gyyyz
115 -1.255205 1 Ce gyzzz 106 -1.209016 1 Ce gxxyz
48 -0.651183 1 Ce dyz 42 0.332108 1 Ce dyz
36 0.249736 1 Ce dyz 54 -0.148404 1 Ce dyz
152 0.121390 2 Cl dyz 66 -0.041933 1 Ce fxyz
Vector 49 Occ=0.000000D+00 E= 1.828552D-01
MO Center= -5.7D-01, -3.2D-05, 2.5D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.086313 1 Ce dzz 59 0.992337 1 Ce dyy
116 0.644891 1 Ce gzzzz 112 -0.625509 1 Ce gyyyy
107 0.614559 1 Ce gxxzz 105 -0.591314 1 Ce gxxyy
49 0.326982 1 Ce dzz 47 -0.323804 1 Ce dyy
43 -0.167280 1 Ce dzz 41 0.162459 1 Ce dyy
Vector 50 Occ=0.000000D+00 E= 2.260537D-01
MO Center= -4.0D-01, 3.7D-05, 5.7D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.419038 1 Ce dxz 111 -1.225789 1 Ce gxzzz
109 -1.219619 1 Ce gxyyz 104 -1.162955 1 Ce gxxxz
28 -0.835814 1 Ce pz 46 -0.629007 1 Ce dxz
101 0.417011 1 Ce fzzz 99 0.406633 1 Ce fyyz
31 0.400092 1 Ce pz 132 -0.393505 2 Cl pz
Vector 51 Occ=0.000000D+00 E= 2.367180D-01
MO Center= -4.4D-01, 2.0D-04, 1.8D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.411431 1 Ce dxy 110 -1.214456 1 Ce gxyzz
108 -1.198992 1 Ce gxyyy 103 -1.137352 1 Ce gxxxy
27 -0.824718 1 Ce py 45 -0.615254 1 Ce dxy
98 0.417498 1 Ce fyyy 100 0.400199 1 Ce fyzz
30 0.391520 1 Ce py 131 -0.372410 2 Cl py
Vector 52 Occ=0.000000D+00 E= 2.842355D-01
MO Center= -6.9D-01, 1.0D-04, -2.6D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.431093 1 Ce px 9 5.769758 1 Ce s
129 -3.521163 2 Cl s 23 -2.922619 1 Ce px
122 -2.880555 2 Cl s 92 -2.076178 1 Ce fxxx
95 -2.048882 1 Ce fxyy 97 -2.026743 1 Ce fxzz
59 -1.902881 1 Ce dyy 61 -1.888904 1 Ce dzz
Vector 53 Occ=0.000000D+00 E= 3.319385D-01
MO Center= 5.4D-01, 2.4D-04, -7.7D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.771007 1 Ce fxxy 27 -2.165072 1 Ce py
149 -0.880234 2 Cl dxy 100 0.734448 1 Ce fyzz
98 0.552283 1 Ce fyyy 63 -0.463402 1 Ce fxxy
24 0.363859 1 Ce py 57 -0.292387 1 Ce dxy
90 0.277269 1 Ce fyzz 88 0.272178 1 Ce fyyy
Vector 54 Occ=0.000000D+00 E= 3.426371D-01
MO Center= 2.5D+00, -6.2D-04, 5.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.867472 1 Ce s 139 -2.512067 2 Cl px
122 2.339474 2 Cl s 26 2.235639 1 Ce px
130 2.139976 2 Cl px 92 -1.820510 1 Ce fxxx
129 -1.572014 2 Cl s 95 -0.858876 1 Ce fxyy
56 -0.825577 1 Ce dxx 136 0.784895 2 Cl px
Vector 55 Occ=0.000000D+00 E= 3.458240D-01
MO Center= 5.6D-01, -2.3D-05, -6.0D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.493346 1 Ce fxxz 28 -1.921431 1 Ce pz
99 1.055933 1 Ce fyyz 150 -0.908409 2 Cl dxz
64 -0.539888 1 Ce fxxz 58 -0.370772 1 Ce dxz
25 0.345235 1 Ce pz 101 0.332629 1 Ce fzzz
104 0.323071 1 Ce gxxxz 84 -0.274222 1 Ce fxxz
Vector 56 Occ=0.000000D+00 E= 3.738667D-01
MO Center= 7.5D-01, -1.2D-05, 1.4D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.590728 1 Ce fxyz 152 1.081270 2 Cl dyz
66 -0.848479 1 Ce fxyz 86 -0.766672 1 Ce fxyz
76 -0.450208 1 Ce fxyz 106 0.304606 1 Ce gxxyz
60 -0.255995 1 Ce dyz 146 0.227365 2 Cl dyz
113 0.095106 1 Ce gyyyz 115 0.091543 1 Ce gyzzz
Vector 57 Occ=0.000000D+00 E= 3.751550D-01
MO Center= 7.9D-01, 3.2D-05, -3.3D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.330704 1 Ce fxyy 97 -1.209967 1 Ce fxzz
153 -0.555000 2 Cl dzz 151 0.541251 2 Cl dyy
65 -0.435726 1 Ce fxyy 67 0.420100 1 Ce fxzz
87 0.392828 1 Ce fxzz 85 -0.379994 1 Ce fxyy
75 -0.226180 1 Ce fxyy 77 0.216240 1 Ce fxzz
Vector 58 Occ=0.000000D+00 E= 3.901436D-01
MO Center= 2.1D+00, -7.1D-05, 3.4D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.248062 2 Cl pz 132 -1.432827 2 Cl pz
138 -1.091306 2 Cl pz 28 -0.381086 1 Ce pz
31 0.356610 1 Ce pz 25 0.325114 1 Ce pz
99 0.318056 1 Ce fyyz 104 -0.318740 1 Ce gxxxz
150 0.308820 2 Cl dxz 125 0.207328 2 Cl pz
Vector 59 Occ=0.000000D+00 E= 3.904228D-01
MO Center= 2.1D+00, 5.8D-06, -1.2D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.261834 2 Cl py 131 -1.444724 2 Cl py
137 -1.098327 2 Cl py 27 -0.434091 1 Ce py
30 0.363032 1 Ce py 103 -0.331061 1 Ce gxxxy
24 0.328999 1 Ce py 149 0.311044 2 Cl dxy
124 0.208569 2 Cl py 57 0.161422 1 Ce dxy
Vector 60 Occ=0.000000D+00 E= 4.040382D-01
MO Center= -5.1D-01, 1.3D-04, 2.5D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.117497 1 Ce fyyz 101 -1.033566 1 Ce fzzz
28 0.673611 1 Ce pz 69 -0.642842 1 Ce fyyz
89 -0.546182 1 Ce fyyz 94 -0.522028 1 Ce fxxz
79 -0.336940 1 Ce fyyz 141 -0.310011 2 Cl pz
150 0.210659 2 Cl dxz 64 0.178725 1 Ce fxxz
Vector 61 Occ=0.000000D+00 E= 4.318327D-01
MO Center= -6.0D-01, -3.0D-05, -3.1D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.251706 1 Ce fyzz 98 -0.932635 1 Ce fyyy
70 -0.755842 1 Ce fyzz 90 -0.643900 1 Ce fyzz
80 -0.390998 1 Ce fyzz 27 0.295276 1 Ce py
68 0.233816 1 Ce fyyy 88 0.188215 1 Ce fyyy
93 -0.180283 1 Ce fxxy 78 0.123878 1 Ce fyyy
Vector 62 Occ=0.000000D+00 E= 4.372055D-01
MO Center= 2.1D+00, -1.6D-05, -4.8D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.766481 2 Cl s 129 -4.224073 2 Cl s
121 -3.614499 2 Cl s 26 3.312076 1 Ce px
148 -2.626246 2 Cl dxx 151 -2.098377 2 Cl dyy
153 -2.108449 2 Cl dzz 92 -1.592450 1 Ce fxxx
95 -1.571833 1 Ce fxyy 97 -1.570791 1 Ce fxzz
Vector 63 Occ=0.000000D+00 E= 4.783378D-01
MO Center= 6.3D-01, -4.3D-05, 7.2D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.942681 1 Ce fxyz 152 -1.100450 2 Cl dyz
66 -0.848208 1 Ce fxyz 86 -0.671549 1 Ce fxyz
76 -0.454165 1 Ce fxyz 106 -0.426100 1 Ce gxxyz
146 -0.256151 2 Cl dyz 60 0.220818 1 Ce dyz
48 -0.033522 1 Ce dyz 115 -0.025435 1 Ce gyzzz
Vector 64 Occ=0.000000D+00 E= 4.802545D-01
MO Center= 5.9D-01, 2.8D-05, -6.0D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.736201 1 Ce fxyy 97 -1.233179 1 Ce fxzz
151 -0.600397 2 Cl dyy 26 -0.542338 1 Ce px
153 0.483739 2 Cl dzz 67 0.442170 1 Ce fxzz
65 -0.432950 1 Ce fxyy 87 0.401549 1 Ce fxzz
85 -0.290059 1 Ce fxyy 92 0.282518 1 Ce fxxx
Vector 65 Occ=0.000000D+00 E= 5.305602D-01
MO Center= 5.7D-01, 9.0D-05, -2.4D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.347432 1 Ce px 9 -6.349143 1 Ce s
122 -5.468466 2 Cl s 92 -4.671367 1 Ce fxxx
97 -3.985087 1 Ce fxzz 95 -3.853099 1 Ce fxyy
56 2.281498 1 Ce dxx 59 2.155896 1 Ce dyy
61 2.144714 1 Ce dzz 121 2.122019 2 Cl s
Vector 66 Occ=0.000000D+00 E= 5.616607D-01
MO Center= -6.2D-01, -2.5D-07, 1.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.825770 1 Ce pz 94 -9.491243 1 Ce fxxz
99 -9.521809 1 Ce fyyz 101 -9.502373 1 Ce fzzz
89 -1.959419 1 Ce fyyz 91 -1.963503 1 Ce fzzz
84 -1.947916 1 Ce fxxz 25 -1.831773 1 Ce pz
22 1.218126 1 Ce pz 31 -0.937402 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 5.643277D-01
MO Center= -6.1D-01, -1.0D-05, 1.6D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.749975 1 Ce py 93 -9.511661 1 Ce fxxy
98 -9.453316 1 Ce fyyy 100 -9.493495 1 Ce fyzz
88 -1.978326 1 Ce fyyy 83 -1.954932 1 Ce fxxy
90 -1.958662 1 Ce fyzz 24 -1.785813 1 Ce py
21 1.214137 1 Ce py 30 -0.934396 1 Ce py
Vector 68 Occ=0.000000D+00 E= 5.787762D-01
MO Center= -1.4D+00, 1.7D-04, -8.0D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.035928 1 Ce px 9 9.724830 1 Ce s
92 -6.418274 1 Ce fxxx 97 -6.196522 1 Ce fxzz
95 -6.109632 1 Ce fxyy 59 -3.238391 1 Ce dyy
61 -3.222702 1 Ce dzz 56 -3.059798 1 Ce dxx
8 -1.667867 1 Ce s 10 -1.444195 1 Ce s
Vector 69 Occ=0.000000D+00 E= 6.223791D-01
MO Center= 6.0D-01, -3.1D-04, -3.3D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.105332 1 Ce py 100 -1.993638 1 Ce fyzz
98 -1.937094 1 Ce fyyy 149 1.257910 2 Cl dxy
57 0.990901 1 Ce dxy 103 -0.988101 1 Ce gxxxy
140 -0.886920 2 Cl py 24 -0.757224 1 Ce py
93 0.650236 1 Ce fxxy 83 -0.416976 1 Ce fxxy
Vector 70 Occ=0.000000D+00 E= 6.314644D-01
MO Center= 5.1D-01, 5.8D-06, -4.8D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.480592 1 Ce pz 99 -1.734320 1 Ce fyyz
101 -1.604265 1 Ce fzzz 150 1.226800 2 Cl dxz
94 1.041367 1 Ce fxxz 104 -0.959717 1 Ce gxxxz
58 0.951229 1 Ce dxz 141 -0.863863 2 Cl pz
25 -0.664814 1 Ce pz 64 -0.470648 1 Ce fxxz
Vector 71 Occ=0.000000D+00 E= 6.719771D-01
MO Center= 1.6D-01, 1.0D-04, 2.4D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.577150 1 Ce px 95 -10.117622 1 Ce fxyy
97 -10.126265 1 Ce fxzz 92 -8.048776 1 Ce fxxx
23 -3.984729 1 Ce px 122 -2.704500 2 Cl s
56 2.457101 1 Ce dxx 82 -1.243457 1 Ce fxxx
129 -1.058664 2 Cl s 85 -0.954844 1 Ce fxyy
Vector 72 Occ=0.000000D+00 E= 8.308649D-01
MO Center= 6.1D-01, 2.4D-05, 6.6D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.575370 2 Cl s 23 3.031867 1 Ce px
26 -2.979990 1 Ce px 121 -2.770500 2 Cl s
139 -2.596839 2 Cl px 56 -2.345068 1 Ce dxx
151 -1.935571 2 Cl dyy 153 -1.934562 2 Cl dzz
95 1.410235 1 Ce fxyy 97 1.396480 1 Ce fxzz
Vector 73 Occ=0.000000D+00 E= 1.142272D+00
MO Center= -6.0D-01, -4.1D-06, -2.8D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.248691 1 Ce gyyzz 116 -0.920431 1 Ce gzzzz
112 -0.648524 1 Ce gyyyy 105 -0.572582 1 Ce gxxyy
107 0.559113 1 Ce gxxzz 8 -0.331917 1 Ce s
55 0.208959 1 Ce dzz 7 -0.172872 1 Ce s
26 -0.150574 1 Ce px 53 0.118622 1 Ce dyy
Vector 74 Occ=0.000000D+00 E= 1.142470D+00
MO Center= -6.0D-01, -9.8D-07, -1.4D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 3.117286 1 Ce gyyyz 115 -2.795417 1 Ce gyzzz
106 0.240795 1 Ce gxxyz 54 -0.210322 1 Ce dyz
60 -0.041383 1 Ce dyz 48 0.026462 1 Ce dyz
Vector 75 Occ=0.000000D+00 E= 1.144493D+00
MO Center= -6.0D-01, 1.3D-05, 3.7D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.262028 1 Ce gxyyz 111 -2.102127 1 Ce gxzzz
104 0.100508 1 Ce gxxxz 52 -0.043433 1 Ce dxz
110 0.027285 1 Ce gxyzz
Vector 76 Occ=0.000000D+00 E= 1.148206D+00
MO Center= -6.0D-01, 3.2D-05, 3.8D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.299397 1 Ce gxyzz 108 -2.066137 1 Ce gxyyy
103 -0.046084 1 Ce gxxxy 100 0.041065 1 Ce fyzz
27 -0.039912 1 Ce py 109 -0.027299 1 Ce gxyyz
Vector 77 Occ=0.000000D+00 E= 1.153205D+00
MO Center= -5.6D-01, -4.4D-05, -6.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.414569 1 Ce gxxyy 107 -3.426175 1 Ce gxxzz
114 0.775787 1 Ce gyyzz 112 -0.559262 1 Ce gyyyy
116 0.276334 1 Ce gzzzz 55 0.193367 1 Ce dzz
53 -0.139312 1 Ce dyy 95 0.066697 1 Ce fxyy
23 0.062819 1 Ce px 153 0.062485 2 Cl dzz
Vector 78 Occ=0.000000D+00 E= 1.153942D+00
MO Center= -5.6D-01, -2.8D-05, -4.2D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.064840 1 Ce gxxyz 113 -0.763625 1 Ce gyyyz
115 -0.691107 1 Ce gyzzz 54 -0.486710 1 Ce dyz
152 -0.122194 2 Cl dyz 96 0.101448 1 Ce fxyz
146 -0.099664 2 Cl dyz 48 0.093099 1 Ce dyz
60 -0.076871 1 Ce dyz 36 0.035515 1 Ce dyz
Vector 79 Occ=0.000000D+00 E= 1.217274D+00
MO Center= -3.0D-01, -2.9D-05, 2.7D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.175962 1 Ce gxyyy 110 3.067465 1 Ce gxyzz
103 -2.295350 1 Ce gxxxy 51 -0.930096 1 Ce dxy
27 -0.808362 1 Ce py 57 -0.503905 1 Ce dxy
100 0.469416 1 Ce fyzz 98 0.459056 1 Ce fyyy
149 -0.432513 2 Cl dxy 140 0.322751 2 Cl py
Vector 80 Occ=0.000000D+00 E= 1.218453D+00
MO Center= -3.1D-01, -2.5D-06, -7.6D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.458380 1 Ce gxyyz 111 3.295204 1 Ce gxzzz
104 -2.083408 1 Ce gxxxz 52 -1.171893 1 Ce dxz
28 -0.826940 1 Ce pz 58 -0.558056 1 Ce dxz
99 0.483400 1 Ce fyyz 101 0.471241 1 Ce fzzz
150 -0.427963 2 Cl dxz 141 0.319102 2 Cl pz
Vector 81 Occ=0.000000D+00 E= 1.222186D+00
MO Center= -6.1D-01, 1.3D-05, -3.8D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.092330 1 Ce dyz 115 -5.888387 1 Ce gyzzz
113 -5.704330 1 Ce gyyyz 106 -5.285179 1 Ce gxxyz
60 1.332675 1 Ce dyz 48 -1.202767 1 Ce dyz
36 -0.571234 1 Ce dyz 42 0.205886 1 Ce dyz
152 -0.036086 2 Cl dyz
Vector 82 Occ=0.000000D+00 E= 1.226145D+00
MO Center= -6.1D-01, -1.3D-05, 1.5D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.556900 1 Ce dyy 55 -3.555966 1 Ce dzz
112 -2.902129 1 Ce gyyyy 116 2.873859 1 Ce gzzzz
105 -2.736583 1 Ce gxxyy 107 2.742295 1 Ce gxxzz
59 0.670608 1 Ce dyy 61 -0.662758 1 Ce dzz
49 0.609584 1 Ce dzz 47 -0.598614 1 Ce dyy
Vector 83 Occ=0.000000D+00 E= 1.249784D+00
MO Center= -5.3D-01, 1.2D-05, -1.2D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.057893 1 Ce dxz 104 -6.233713 1 Ce gxxxz
111 -5.457349 1 Ce gxzzz 109 -5.369118 1 Ce gxyyz
58 1.499054 1 Ce dxz 46 -1.210690 1 Ce dxz
34 -0.561581 1 Ce dxz 28 -0.311189 1 Ce pz
132 -0.294526 2 Cl pz 40 0.211798 1 Ce dxz
Vector 84 Occ=0.000000D+00 E= 1.251313D+00
MO Center= -2.6D-01, 1.6D-04, 2.1D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.269655 1 Ce px 105 -3.412170 1 Ce gxxyy
107 -3.406242 1 Ce gxxzz 122 -3.166350 2 Cl s
95 -2.715997 1 Ce fxyy 97 -2.702888 1 Ce fxzz
114 2.118171 1 Ce gyyzz 92 -1.881618 1 Ce fxxx
50 1.434803 1 Ce dxx 56 1.307883 1 Ce dxx
Vector 85 Occ=0.000000D+00 E= 1.260530D+00
MO Center= -5.3D-01, -8.5D-05, 4.4D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.084444 1 Ce dxy 103 -6.149272 1 Ce gxxxy
108 -5.539404 1 Ce gxyyy 110 -5.553845 1 Ce gxyzz
57 1.525005 1 Ce dxy 45 -1.212909 1 Ce dxy
33 -0.569990 1 Ce dxy 27 -0.503466 1 Ce py
131 -0.293841 2 Cl py 98 0.256283 1 Ce fyyy
Vector 86 Occ=0.000000D+00 E= 1.384224D+00
MO Center= 6.7D-02, -1.6D-05, -1.4D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.681340 2 Cl s 26 -3.961212 1 Ce px
50 3.207552 1 Ce dxx 9 3.158327 1 Ce s
102 -3.141192 1 Ce gxxxx 114 2.757625 1 Ce gyyzz
23 -2.450424 1 Ce px 95 2.386706 1 Ce fxyy
97 2.384062 1 Ce fxzz 92 1.916481 1 Ce fxxx
Vector 87 Occ=0.000000D+00 E= 1.646531D+00
MO Center= 1.9D+00, -3.4D-06, -9.1D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.503985 2 Cl s 148 -4.142659 2 Cl dxx
151 -4.026078 2 Cl dyy 153 -4.026298 2 Cl dzz
26 3.671200 1 Ce px 23 3.064628 1 Ce px
95 -2.672296 1 Ce fxyy 97 -2.662457 1 Ce fxzz
92 -2.206652 1 Ce fxxx 129 -2.100943 2 Cl s
Vector 88 Occ=0.000000D+00 E= 1.678274D+00
MO Center= -6.1D-01, -9.6D-07, 6.3D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.144850 1 Ce pz 25 11.192280 1 Ce pz
94 -10.278582 1 Ce fxxz 99 -10.296711 1 Ce fyyz
101 -10.299843 1 Ce fzzz 84 -7.374772 1 Ce fxxz
89 -7.370804 1 Ce fyyz 91 -7.367314 1 Ce fzzz
19 -2.077166 1 Ce pz 74 -1.161851 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.681926D+00
MO Center= -6.1D-01, -4.7D-06, -5.2D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.077540 1 Ce py 24 11.132208 1 Ce py
93 -10.254524 1 Ce fxxy 98 -10.257911 1 Ce fyyy
100 -10.244027 1 Ce fyzz 90 -7.339907 1 Ce fyzz
83 -7.289844 1 Ce fxxy 88 -7.322382 1 Ce fyyy
18 -2.056274 1 Ce py 73 -1.167844 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.743427D+00
MO Center= -6.9D-01, -3.4D-06, -3.5D-06, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.101276 1 Ce px 92 -11.451145 1 Ce fxxx
95 -11.016511 1 Ce fxyy 97 -10.986510 1 Ce fxzz
23 10.004495 1 Ce px 82 -7.013885 1 Ce fxxx
87 -7.013804 1 Ce fxzz 85 -6.947730 1 Ce fxyy
9 2.641617 1 Ce s 122 -2.358153 2 Cl s
Vector 91 Occ=0.000000D+00 E= 1.947253D+00
MO Center= -6.0D-01, -5.1D-06, -9.9D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.906530 1 Ce fyyz 99 -1.313793 1 Ce fyyz
91 -1.138539 1 Ce fzzz 69 -0.972791 1 Ce fyyz
79 -0.925960 1 Ce fyyz 101 0.588603 1 Ce fzzz
84 0.528420 1 Ce fxxz 71 0.375624 1 Ce fzzz
81 0.356338 1 Ce fzzz 94 -0.239325 1 Ce fxxz
Vector 92 Occ=0.000000D+00 E= 1.950370D+00
MO Center= -6.0D-01, 4.0D-07, -1.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.021572 1 Ce fyzz 100 -1.469114 1 Ce fyzz
70 -1.079977 1 Ce fyzz 88 -1.036226 1 Ce fyyy
80 -1.022921 1 Ce fyzz 98 0.423999 1 Ce fyyy
68 0.347279 1 Ce fyyy 78 0.321588 1 Ce fyyy
83 -0.121668 1 Ce fxxy 27 0.065138 1 Ce py
Vector 93 Occ=0.000000D+00 E= 1.953010D+00
MO Center= -5.7D-01, -1.3D-05, -3.9D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.540617 1 Ce fxyy 87 -2.397718 1 Ce fxzz
97 1.301899 1 Ce fxzz 95 -0.987419 1 Ce fxyy
67 0.872478 1 Ce fxzz 65 -0.868085 1 Ce fxyy
77 0.830906 1 Ce fxzz 75 -0.803424 1 Ce fxyy
26 -0.257901 1 Ce px 92 0.142731 1 Ce fxxx
Vector 94 Occ=0.000000D+00 E= 1.963084D+00
MO Center= -5.7D-01, -1.3D-05, -3.6D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.945516 1 Ce fxyz 96 -2.290045 1 Ce fxyz
66 -1.730986 1 Ce fxyz 76 -1.648109 1 Ce fxyz
146 0.204883 2 Cl dyz 106 0.074289 1 Ce gxxyz
152 -0.043467 2 Cl dyz
Vector 95 Occ=0.000000D+00 E= 1.995928D+00
MO Center= -4.7D-01, 1.7D-05, -1.9D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.256944 1 Ce fxxy 93 -1.260989 1 Ce fxxy
63 -1.025839 1 Ce fxxy 73 -0.935724 1 Ce fxxy
98 0.794574 1 Ce fyyy 100 0.735602 1 Ce fyzz
27 -0.724060 1 Ce py 88 -0.691719 1 Ce fyyy
90 -0.571859 1 Ce fyzz 143 -0.382654 2 Cl dxy
Vector 96 Occ=0.000000D+00 E= 2.000414D+00
MO Center= -4.7D-01, 6.6D-06, 3.8D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.145175 1 Ce fxxz 94 -1.308402 1 Ce fxxz
89 -1.187976 1 Ce fyyz 64 -1.045692 1 Ce fxxz
74 -0.962605 1 Ce fxxz 99 0.905206 1 Ce fyyz
101 0.604220 1 Ce fzzz 28 -0.578283 1 Ce pz
91 -0.532099 1 Ce fzzz 69 0.447815 1 Ce fyyz
Vector 97 Occ=0.000000D+00 E= 2.119103D+00
MO Center= -3.0D-01, -1.5D-05, 9.0D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.688664 1 Ce px 122 -3.279135 2 Cl s
95 -3.145532 1 Ce fxyy 97 -3.132539 1 Ce fxzz
85 2.082058 1 Ce fxyy 87 2.054868 1 Ce fxzz
23 -1.927754 1 Ce px 56 1.365907 1 Ce dxx
139 1.245686 2 Cl px 82 -1.179681 1 Ce fxxx
Vector 98 Occ=0.000000D+00 E= 2.202216D+00
MO Center= 2.0D+00, -1.3D-06, -1.1D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.102411 2 Cl pz 135 1.975011 2 Cl pz
28 -1.351937 1 Ce pz 141 1.227436 2 Cl pz
94 0.899207 1 Ce fxxz 125 -0.783415 2 Cl pz
99 0.684686 1 Ce fyyz 101 0.687296 1 Ce fzzz
132 -0.585564 2 Cl pz 89 0.372913 1 Ce fyyz
Vector 99 Occ=0.000000D+00 E= 2.202363D+00
MO Center= 2.0D+00, -2.9D-06, 9.4D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.102573 2 Cl py 134 1.975189 2 Cl py
27 -1.344869 1 Ce py 140 1.227587 2 Cl py
93 0.894211 1 Ce fxxy 124 -0.783491 2 Cl py
98 0.681584 1 Ce fyyy 100 0.684224 1 Ce fyzz
131 -0.585550 2 Cl py 88 0.362401 1 Ce fyyy
Vector 100 Occ=0.000000D+00 E= 2.256537D+00
MO Center= -2.3D-01, 6.2D-06, 2.8D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.888803 1 Ce gxxyy 107 -3.858229 1 Ce gxxzz
8 3.780420 1 Ce s 114 -3.644951 1 Ce gyyzz
9 -3.337775 1 Ce s 53 2.214412 1 Ce dyy
55 2.169911 1 Ce dzz 26 2.111120 1 Ce px
50 1.970824 1 Ce dxx 47 -1.887303 1 Ce dyy
Vector 101 Occ=0.000000D+00 E= 2.313505D+00
MO Center= 2.0D+00, 1.1D-06, 4.0D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.953853 2 Cl dyy 147 -0.953680 2 Cl dzz
151 -0.604489 2 Cl dyy 153 0.603024 2 Cl dzz
85 -0.303697 1 Ce fxyy 87 0.296614 1 Ce fxzz
97 -0.258051 1 Ce fxzz 95 0.241666 1 Ce fxyy
107 -0.197186 1 Ce gxxzz 105 0.175403 1 Ce gxxyy
Vector 102 Occ=0.000000D+00 E= 2.313653D+00
MO Center= 2.0D+00, 9.3D-07, 2.5D-07, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.906799 2 Cl dyz 152 -1.207339 2 Cl dyz
86 -0.618996 1 Ce fxyz 96 0.507990 1 Ce fxyz
106 0.372449 1 Ce gxxyz 66 0.190236 1 Ce fxyz
76 0.163093 1 Ce fxyz 113 -0.147151 1 Ce gyyyz
115 -0.146753 1 Ce gyzzz 60 0.104898 1 Ce dyz
Vector 103 Occ=0.000000D+00 E= 2.437143D+00
MO Center= 1.8D+00, -2.1D-05, -3.9D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.773323 1 Ce px 122 -2.393332 2 Cl s
92 -1.965459 1 Ce fxxx 136 -1.728985 2 Cl px
9 -1.600383 1 Ce s 85 -1.572575 1 Ce fxyy
87 -1.566423 1 Ce fxzz 23 1.479581 1 Ce px
133 1.341178 2 Cl px 139 1.243905 2 Cl px
Vector 104 Occ=0.000000D+00 E= 2.458595D+00
MO Center= 1.9D+00, 4.2D-07, 3.7D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.887566 2 Cl dxz 150 -1.520357 2 Cl dxz
104 -0.747203 1 Ce gxxxz 28 -0.739540 1 Ce pz
94 -0.736425 1 Ce fxxz 84 0.697117 1 Ce fxxz
99 0.499453 1 Ce fyyz 101 0.495961 1 Ce fzzz
25 0.489654 1 Ce pz 58 -0.421294 1 Ce dxz
Vector 105 Occ=0.000000D+00 E= 2.458879D+00
MO Center= 1.9D+00, 2.1D-05, -2.5D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.887468 2 Cl dxy 149 -1.520567 2 Cl dxy
27 -0.751365 1 Ce py 103 -0.736223 1 Ce gxxxy
93 -0.730980 1 Ce fxxy 83 0.702815 1 Ce fxxy
98 0.505182 1 Ce fyyy 100 0.502616 1 Ce fyzz
24 0.483462 1 Ce py 57 -0.423283 1 Ce dxy
Vector 106 Occ=0.000000D+00 E= 2.852251D+00
MO Center= 1.3D+00, -1.2D-06, -4.1D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.253295 1 Ce px 122 3.089512 2 Cl s
26 -2.280957 1 Ce px 102 -1.983929 1 Ce gxxxx
85 -1.802588 1 Ce fxyy 87 -1.799565 1 Ce fxzz
136 -1.692067 2 Cl px 121 -1.539583 2 Cl s
50 1.390811 1 Ce dxx 56 -1.300348 1 Ce dxx
Vector 107 Occ=0.000000D+00 E= 3.741508D+00
MO Center= -6.1D-01, -3.5D-04, 4.2D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.205240 1 Ce dzz 53 6.119794 1 Ce dyy
116 3.679247 1 Ce gzzzz 105 -3.651537 1 Ce gxxyy
107 3.624875 1 Ce gxxzz 112 -3.626883 1 Ce gyyyy
49 3.342320 1 Ce dzz 47 -3.297635 1 Ce dyy
43 -0.938389 1 Ce dzz 41 0.925149 1 Ce dyy
Vector 108 Occ=0.000000D+00 E= 3.746545D+00
MO Center= -6.9D-01, -1.0D-03, -4.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 18.876187 1 Ce pz 84 -14.059808 1 Ce fxxz
89 -14.057011 1 Ce fyyz 91 -14.060518 1 Ce fzzz
28 11.301441 1 Ce pz 22 8.628787 1 Ce pz
94 -7.862198 1 Ce fxxz 99 -7.868310 1 Ce fyyz
101 -7.867352 1 Ce fzzz 19 -5.261105 1 Ce pz
Vector 109 Occ=0.000000D+00 E= 3.748987D+00
MO Center= -7.4D-01, 1.7D-04, -2.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 18.209341 1 Ce py 83 -13.558024 1 Ce fxxy
88 -13.547691 1 Ce fyyy 90 -13.542047 1 Ce fyzz
27 10.890703 1 Ce py 21 8.288602 1 Ce py
93 -7.578077 1 Ce fxxy 98 -7.588906 1 Ce fyyy
100 -7.589407 1 Ce fyzz 18 -5.076816 1 Ce py
Vector 110 Occ=0.000000D+00 E= 3.750919D+00
MO Center= -6.1D-01, 1.2D-03, 2.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.304543 1 Ce dyz 106 -7.270810 1 Ce gxxyz
113 -7.295396 1 Ce gyyyz 115 -7.290225 1 Ce gyzzz
48 -6.630158 1 Ce dyz 42 1.862303 1 Ce dyz
24 -1.220652 1 Ce py 83 0.909268 1 Ce fxxy
88 0.908569 1 Ce fyyy 90 0.908202 1 Ce fyzz
Vector 111 Occ=0.000000D+00 E= 3.768695D+00
MO Center= -4.7D-01, -3.7D-04, -1.3D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.839023 1 Ce dxy 103 -7.097395 1 Ce gxxxy
108 -7.053852 1 Ce gxyyy 110 -7.056582 1 Ce gxyzz
45 -6.331749 1 Ce dxy 24 -6.105551 1 Ce py
83 4.585123 1 Ce fxxy 88 4.586333 1 Ce fyyy
90 4.586348 1 Ce fyzz 27 -3.833394 1 Ce py
Vector 112 Occ=0.000000D+00 E= 3.777287D+00
MO Center= -5.2D-01, -3.6D-05, 3.1D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.285061 1 Ce dxz 104 -7.360566 1 Ce gxxxz
109 -7.321347 1 Ce gxyyz 111 -7.319161 1 Ce gxzzz
46 -6.575093 1 Ce dxz 25 -3.561606 1 Ce pz
84 2.687657 1 Ce fxxz 89 2.692886 1 Ce fyyz
91 2.693910 1 Ce fzzz 28 -2.309115 1 Ce pz
Vector 113 Occ=0.000000D+00 E= 3.795909D+00
MO Center= -4.6D-01, 3.9D-04, 3.2D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.608122 1 Ce px 82 -14.351045 1 Ce fxxx
85 -14.221625 1 Ce fxyy 87 -14.209904 1 Ce fxzz
26 13.478771 1 Ce px 95 -9.017286 1 Ce fxyy
97 -9.022019 1 Ce fxzz 20 8.666961 1 Ce px
92 -8.598631 1 Ce fxxx 17 -5.325141 1 Ce px
Vector 114 Occ=0.000000D+00 E= 3.932917D+00
MO Center= -6.1D-01, -1.1D-05, 3.8D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 7.885995 1 Ce dxx 102 -5.276954 1 Ce gxxxx
26 4.499196 1 Ce px 114 4.469374 1 Ce gyyzz
23 4.345324 1 Ce px 44 -4.131894 1 Ce dxx
53 -3.970705 1 Ce dyy 55 -3.866260 1 Ce dzz
85 -3.374483 1 Ce fxyy 87 -3.369644 1 Ce fxzz
Vector 115 Occ=0.000000D+00 E= 4.409606D+00
MO Center= 2.0D+00, 4.6D-07, 1.8D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.276674 2 Cl s 121 7.284726 2 Cl s
151 -3.903295 2 Cl dyy 153 -3.903316 2 Cl dzz
148 -3.871779 2 Cl dxx 120 -3.625602 2 Cl s
142 -3.209664 2 Cl dxx 145 -3.192520 2 Cl dyy
147 -3.192501 2 Cl dzz 26 -1.596747 1 Ce px
Vector 116 Occ=0.000000D+00 E= 6.352673D+00
MO Center= -6.0D-01, 7.6D-06, -2.2D-05, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.139915 1 Ce fyyz 69 -2.066898 1 Ce fyyz
89 -2.000897 1 Ce fyyz 81 -1.432403 1 Ce fzzz
74 1.025340 1 Ce fxxz 71 0.915318 1 Ce fzzz
91 0.799913 1 Ce fzzz 84 -0.732140 1 Ce fxxz
64 -0.675467 1 Ce fxxz 99 0.531434 1 Ce fyyz
Vector 117 Occ=0.000000D+00 E= 6.384467D+00
MO Center= -6.0D-01, -2.0D-05, 3.2D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.510781 1 Ce fxxy 63 -2.278682 1 Ce fxxy
83 -2.240749 1 Ce fxxy 78 -1.274733 1 Ce fyyy
68 0.819400 1 Ce fyyy 88 0.775335 1 Ce fyyy
93 0.695435 1 Ce fxxy 98 -0.368494 1 Ce fyyy
80 0.257283 1 Ce fyzz 27 0.223243 1 Ce py
Vector 118 Occ=0.000000D+00 E= 6.411969D+00
MO Center= -6.0D-01, -2.4D-06, -2.1D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.830719 1 Ce fxyz 66 -3.817833 1 Ce fxyz
86 -3.573092 1 Ce fxyz 96 1.098844 1 Ce fxyz
152 -0.042560 2 Cl dyz
Vector 119 Occ=0.000000D+00 E= 6.433653D+00
MO Center= -6.0D-01, -2.7D-05, -2.1D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.052681 1 Ce fxzz 75 -2.771107 1 Ce fxyy
67 -2.008533 1 Ce fxzz 87 -1.987767 1 Ce fxzz
65 1.784163 1 Ce fxyy 85 1.579432 1 Ce fxyy
97 0.633085 1 Ce fxzz 95 -0.462947 1 Ce fxyy
23 0.158283 1 Ce px 72 -0.154732 1 Ce fxxx
Vector 120 Occ=0.000000D+00 E= 6.440550D+00
MO Center= -6.0D-01, 1.8D-05, -6.7D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.657518 1 Ce fyzz 70 -2.397816 1 Ce fyzz
90 -2.317394 1 Ce fyzz 73 -1.223107 1 Ce fxxy
78 -0.855315 1 Ce fyyy 63 0.773485 1 Ce fxxy
100 0.704691 1 Ce fyzz 83 0.694132 1 Ce fxxy
68 0.542885 1 Ce fyyy 88 0.440046 1 Ce fyyy
Vector 121 Occ=0.000000D+00 E= 6.443105D+00
MO Center= -6.0D-01, -1.9D-06, -7.4D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.537156 1 Ce fxxz 64 -2.310786 1 Ce fxxz
84 -2.301528 1 Ce fxxz 79 -1.924671 1 Ce fyyz
69 1.239364 1 Ce fyyz 89 1.120978 1 Ce fyyz
94 0.690684 1 Ce fxxz 81 -0.584024 1 Ce fzzz
99 -0.496773 1 Ce fyyz 71 0.357929 1 Ce fzzz
Vector 122 Occ=0.000000D+00 E= 6.558630D+00
MO Center= -6.0D-01, 3.0D-05, 9.1D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.465227 1 Ce fxyy 77 2.015401 1 Ce fxzz
26 -1.963411 1 Ce px 85 -1.908118 1 Ce fxyy
122 1.642605 2 Cl s 87 -1.633231 1 Ce fxzz
72 -1.615418 1 Ce fxxx 65 -1.606114 1 Ce fxyy
95 1.493508 1 Ce fxyy 97 1.409116 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.294209D+00
MO Center= -6.0D-01, -7.0D-06, 1.6D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.184717 1 Ce gxxyy 107 -3.197426 1 Ce gxxzz
8 3.024236 1 Ce s 44 -2.997276 1 Ce dxx
114 -3.010885 1 Ce gyyzz 49 -2.883839 1 Ce dzz
47 -2.860750 1 Ce dyy 5 2.561529 1 Ce s
50 2.494244 1 Ce dxx 4 -2.419106 1 Ce s
Vector 124 Occ=0.000000D+00 E= 7.973499D+00
MO Center= -6.1D-01, -1.5D-06, -9.6D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.681896 1 Ce pz 25 17.451925 1 Ce pz
84 -15.798502 1 Ce fxxz 89 -15.801507 1 Ce fyyz
91 -15.806936 1 Ce fzzz 19 -11.946582 1 Ce pz
28 7.638499 1 Ce pz 74 -6.742441 1 Ce fxxz
79 -6.737942 1 Ce fyyz 81 -6.728205 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 7.977691D+00
MO Center= -6.1D-01, 2.9D-06, -1.0D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.733559 1 Ce py 24 17.477861 1 Ce py
83 -15.831167 1 Ce fxxy 88 -15.829002 1 Ce fyyy
90 -15.828581 1 Ce fyzz 18 -11.925667 1 Ce py
27 7.648529 1 Ce py 73 -6.762515 1 Ce fxxy
78 -6.765641 1 Ce fyyy 80 -6.773707 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.005848D+00
MO Center= -6.0D-01, 4.5D-06, 7.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.880536 1 Ce px 23 17.650814 1 Ce px
82 -16.232566 1 Ce fxxx 85 -16.177060 1 Ce fxyy
87 -16.172674 1 Ce fxzz 17 -12.121960 1 Ce px
26 9.241188 1 Ce px 75 -6.828547 1 Ce fxyy
77 -6.842649 1 Ce fxzz 72 -6.780187 1 Ce fxxx
Vector 127 Occ=0.000000D+00 E= 1.052731D+01
MO Center= -6.0D-01, -6.5D-06, -2.7D-06, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.425918 1 Ce dzz 53 -4.125971 1 Ce dyy
49 -3.762170 1 Ce dzz 43 3.628500 1 Ce dzz
47 3.540949 1 Ce dyy 41 -3.407074 1 Ce dyy
105 2.471934 1 Ce gxxyy 116 -2.452098 1 Ce gzzzz
112 2.290071 1 Ce gyyyy 107 -2.261461 1 Ce gxxzz
Vector 128 Occ=0.000000D+00 E= 1.052886D+01
MO Center= -6.0D-01, -4.7D-06, -2.7D-05, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.566309 1 Ce dyz 48 -7.312805 1 Ce dyz
42 7.046224 1 Ce dyz 106 -4.747033 1 Ce gxxyz
113 -4.751837 1 Ce gyyyz 115 -4.747345 1 Ce gyzzz
36 -3.504905 1 Ce dyz 60 0.404986 1 Ce dyz
51 -0.058414 1 Ce dxy 45 0.049467 1 Ce dxy
Vector 129 Occ=0.000000D+00 E= 1.054122D+01
MO Center= -6.0D-01, 6.4D-06, 3.1D-06, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.708541 1 Ce dxz 46 -7.375626 1 Ce dxz
40 7.069124 1 Ce dxz 104 -4.870093 1 Ce gxxxz
109 -4.858112 1 Ce gxyyz 111 -4.854881 1 Ce gxzzz
34 -3.508705 1 Ce dxz 58 0.471115 1 Ce dxz
28 -0.100875 1 Ce pz 22 -0.077332 1 Ce pz
Vector 130 Occ=0.000000D+00 E= 1.055207D+01
MO Center= -6.0D-01, 3.2D-06, 2.8D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.711641 1 Ce dxy 45 -7.380416 1 Ce dxy
39 7.070586 1 Ce dxy 103 -4.874136 1 Ce gxxxy
108 -4.855537 1 Ce gxyyy 110 -4.857477 1 Ce gxyzz
33 -3.507279 1 Ce dxy 57 0.471544 1 Ce dxy
21 -0.134283 1 Ce py 27 -0.121857 1 Ce py
Vector 131 Occ=0.000000D+00 E= 1.066410D+01
MO Center= -6.0D-01, 2.8D-06, -2.5D-06, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.561931 1 Ce dxx 44 -4.581621 1 Ce dxx
38 4.176027 1 Ce dxx 102 -3.334742 1 Ce gxxxx
53 -3.005831 1 Ce dyy 114 3.003620 1 Ce gyyzz
55 -2.514371 1 Ce dzz 47 2.341203 1 Ce dyy
41 -2.254757 1 Ce dyy 32 -2.052762 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.426947D+01
MO Center= 2.1D+00, 7.6D-10, -4.1D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.931513 2 Cl s 122 4.057651 2 Cl s
119 -3.151300 2 Cl s 142 -2.528256 2 Cl dxx
145 -2.524315 2 Cl dyy 147 -2.524311 2 Cl dzz
151 -1.778856 2 Cl dyy 153 -1.778856 2 Cl dzz
148 -1.767310 2 Cl dxx 120 1.432620 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.695080D+01
MO Center= -6.1D-01, 1.2D-08, -3.9D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.388141 1 Ce pz 74 -16.207825 1 Ce fxxz
79 -16.204453 1 Ce fyyz 81 -16.204519 1 Ce fzzz
25 12.301016 1 Ce pz 84 -12.231583 1 Ce fxxz
89 -12.233778 1 Ce fyyz 91 -12.233472 1 Ce fzzz
19 10.027500 1 Ce pz 16 8.625843 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.697128D+01
MO Center= -6.1D-01, -3.5D-06, 1.3D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.343460 1 Ce py 73 -16.193218 1 Ce fxxy
78 -16.190659 1 Ce fyyy 80 -16.195002 1 Ce fyzz
24 12.273159 1 Ce py 83 -12.206020 1 Ce fxxy
88 -12.207539 1 Ce fyyy 90 -12.204826 1 Ce fyzz
18 10.049153 1 Ce py 15 8.622823 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.699703D+01
MO Center= -6.0D-01, 3.3D-06, 3.5D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.608272 1 Ce px 72 -16.285783 1 Ce fxxx
75 -16.292925 1 Ce fxyy 77 -16.298022 1 Ce fxzz
82 -12.534243 1 Ce fxxx 23 12.459648 1 Ce px
85 -12.518271 1 Ce fxyy 87 -12.514966 1 Ce fxzz
17 9.904052 1 Ce px 14 8.645893 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.461649D+01
MO Center= -6.0D-01, 2.9D-07, 4.5D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.963737 1 Ce s 4 -24.649570 1 Ce s
32 -12.795005 1 Ce dxx 35 -12.778905 1 Ce dyy
37 -12.780974 1 Ce dzz 3 12.281645 1 Ce s
2 -4.671389 1 Ce s 6 4.464065 1 Ce s
7 2.715176 1 Ce s 44 -2.082223 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.582075D+01
MO Center= 2.1D+00, 1.1D-09, 4.7D-08, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.439536 2 Cl pz 125 3.403476 2 Cl pz
135 -2.411119 2 Cl pz 138 1.251478 2 Cl pz
141 -0.608035 2 Cl pz 28 0.468748 1 Ce pz
132 0.293490 2 Cl pz 94 -0.258575 1 Ce fxxz
99 -0.236612 1 Ce fyyz 101 -0.236601 1 Ce fzzz
Vector 138 Occ=0.000000D+00 E= 2.582096D+01
MO Center= 2.1D+00, 2.1D-08, 2.0D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.439536 2 Cl py 124 3.403477 2 Cl py
134 -2.411119 2 Cl py 137 1.251476 2 Cl py
140 -0.608032 2 Cl py 27 0.468798 1 Ce py
131 0.293483 2 Cl py 93 -0.258625 1 Ce fxxy
98 -0.236645 1 Ce fyyy 100 -0.236659 1 Ce fyzz
Vector 139 Occ=0.000000D+00 E= 2.660894D+01
MO Center= 2.0D+00, 5.2D-09, 2.2D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.497035 2 Cl px 126 3.508503 2 Cl px
133 -2.609049 2 Cl px 136 1.567308 2 Cl px
5 -1.413844 1 Ce s 4 1.037277 1 Ce s
50 -0.900104 1 Ce dxx 102 0.806569 1 Ce gxxxx
20 0.581110 1 Ce px 32 0.582182 1 Ce dxx
Vector 140 Occ=0.000000D+00 E= 6.300353D+01
MO Center= -6.0D-01, 3.1D-09, -9.0D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.791102 1 Ce pz 16 7.741585 1 Ce pz
19 7.673925 1 Ce pz 74 -7.218185 1 Ce fxxz
79 -7.218266 1 Ce fyyz 81 -7.217940 1 Ce fzzz
25 4.548412 1 Ce pz 84 -4.488914 1 Ce fxxz
89 -4.488581 1 Ce fyyz 91 -4.488707 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.301373D+01
MO Center= -6.0D-01, -2.6D-07, -2.1D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.790796 1 Ce py 15 7.748171 1 Ce py
18 7.672924 1 Ce py 73 -7.217188 1 Ce fxxy
78 -7.217180 1 Ce fyyy 80 -7.217692 1 Ce fyzz
24 4.548334 1 Ce py 83 -4.488943 1 Ce fxxy
88 -4.488616 1 Ce fyyy 90 -4.488281 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.302803D+01
MO Center= -6.0D-01, 2.3D-07, 8.3D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.893798 1 Ce px 14 7.768811 1 Ce px
17 7.636516 1 Ce px 72 -7.262264 1 Ce fxxx
75 -7.264939 1 Ce fxyy 77 -7.265358 1 Ce fxzz
23 4.614977 1 Ce px 82 -4.613473 1 Ce fxxx
85 -4.607530 1 Ce fxyy 87 -4.607208 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.700403D+01
MO Center= -6.0D-01, 2.7D-08, 7.0D-08, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.299927 1 Ce s 4 -33.957473 1 Ce s
3 24.262558 1 Ce s 32 -12.931730 1 Ce dxx
35 -12.925360 1 Ce dyy 37 -12.925691 1 Ce dzz
2 -11.004955 1 Ce s 6 3.096980 1 Ce s
7 2.619950 1 Ce s 8 -2.314583 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.341754D+02
MO Center= -6.0D-01, -6.9D-09, -3.7D-08, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.983927 1 Ce s 5 9.627393 1 Ce s
4 -9.254546 1 Ce s 2 -6.666818 1 Ce s
32 -2.890632 1 Ce dxx 35 -2.889583 1 Ce dyy
37 -2.889614 1 Ce dzz 1 1.210218 1 Ce s
8 -0.849489 1 Ce s 7 0.451816 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.664653D+02
MO Center= -6.0D-01, -5.9D-10, 1.8D-07, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.787857 1 Ce pz 64 25.914827 1 Ce fxxz
69 25.914702 1 Ce fyyz 71 25.914660 1 Ce fzzz
19 -21.865565 1 Ce pz 74 15.388331 1 Ce fxxz
79 15.388611 1 Ce fyyz 81 15.388665 1 Ce fzzz
22 -10.449868 1 Ce pz 84 4.043439 1 Ce fxxz
Vector 146 Occ=0.000000D+00 E= 1.664759D+02
MO Center= -6.0D-01, -7.0D-10, -3.0D-10, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.786820 1 Ce py 63 25.914217 1 Ce fxxy
68 25.914186 1 Ce fyyy 70 25.914288 1 Ce fyzz
18 -21.866165 1 Ce py 73 15.389334 1 Ce fxxy
78 15.389501 1 Ce fyyy 80 15.389350 1 Ce fyzz
21 -10.451199 1 Ce py 83 4.044053 1 Ce fxxy
Vector 147 Occ=0.000000D+00 E= 1.665185D+02
MO Center= -6.0D-01, 2.9D-09, -1.5D-07, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.777020 1 Ce px 62 25.916095 1 Ce fxxx
65 25.915510 1 Ce fxyy 67 25.915704 1 Ce fxzz
17 -21.849179 1 Ce px 72 15.419384 1 Ce fxxx
75 15.421431 1 Ce fxyy 77 15.421170 1 Ce fxzz
20 -10.515033 1 Ce px 82 4.120172 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.212711D+02
MO Center= 2.1D+00, 1.6D-11, 7.8D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978252 2 Cl s 119 -1.762201 2 Cl s
117 -1.555282 2 Cl s 121 1.125359 2 Cl s
122 0.928675 2 Cl s 120 0.790147 2 Cl s
142 -0.607970 2 Cl dxx 145 -0.607372 2 Cl dyy
147 -0.607372 2 Cl dzz 148 -0.402057 2 Cl dxx
Vector 149 Occ=0.000000D+00 E= 2.546495D+02
MO Center= -6.0D-01, 1.3D-08, 2.0D-08, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.306996 1 Ce s 3 22.815244 1 Ce s
4 -21.699787 1 Ce s 2 -12.508514 1 Ce s
32 -7.248364 1 Ce dxx 35 -7.245189 1 Ce dyy
37 -7.245244 1 Ce dzz 8 -1.788834 1 Ce s
7 1.246357 1 Ce s 50 0.989880 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.634116D+02
MO Center= -6.0D-01, 1.9D-09, 4.8D-10, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.758078 1 Ce s 5 19.072657 1 Ce s
4 -18.159125 1 Ce s 2 -17.880458 1 Ce s
32 -5.680431 1 Ce dxx 35 -5.677983 1 Ce dyy
37 -5.677974 1 Ce dzz 1 1.917512 1 Ce s
8 -1.759052 1 Ce s 50 0.913471 1 Ce dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027591D+02
MO Center= 2.1D+00, -2.7D-11, -6.7D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653969 2 Cl s 117 0.411439 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.133767D+01
MO Center= -6.1D-01, -4.7D-07, -9.6D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.113441 1 Ce s 4 1.035864 1 Ce s
3 -0.594351 1 Ce s 2 0.213185 1 Ce s
6 -0.209315 1 Ce s 7 -0.120108 1 Ce s
8 0.058093 1 Ce s 38 -0.038887 1 Ce dxx
43 -0.038828 1 Ce dzz 41 -0.037250 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.900757D+00
MO Center= 2.1D+00, -1.9D-08, -5.3D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.616003 2 Cl s 119 0.498319 2 Cl s
118 -0.327504 2 Cl s 117 -0.121969 2 Cl s
121 0.025301 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.267148D+00
MO Center= -6.0D-01, -1.7D-07, -4.3D-05, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.634164 1 Ce pz 13 0.315341 1 Ce pz
19 -0.150841 1 Ce pz 14 -0.031939 1 Ce px
Vector 5 Occ=1.000000D+00 E=-8.264453D+00
MO Center= -6.0D-01, -2.1D-06, 4.4D-05, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.633489 1 Ce px 11 0.315281 1 Ce px
17 -0.152300 1 Ce px 16 0.031965 1 Ce pz
Vector 6 Occ=1.000000D+00 E=-8.240593D+00
MO Center= -6.0D-01, 2.2D-06, -1.2D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.634831 1 Ce py 12 0.315674 1 Ce py
18 -0.150853 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.622134D+00
MO Center= 2.1D+00, 9.8D-08, 1.9D-07, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238749 2 Cl px 126 0.335719 2 Cl px
133 0.045205 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.621254D+00
MO Center= 2.1D+00, -8.2D-08, -3.1D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238768 2 Cl py 127 0.335679 2 Cl py
134 0.045267 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.621242D+00
MO Center= 2.1D+00, -5.8D-10, -1.5D-07, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238760 2 Cl pz 128 0.335676 2 Cl pz
135 0.045281 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-4.387201D+00
MO Center= -6.0D-01, -1.2D-06, 1.2D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.963549 1 Ce dxz 40 0.677897 1 Ce dxz
46 0.278557 1 Ce dxz
Vector 11 Occ=1.000000D+00 E=-4.367146D+00
MO Center= -6.0D-01, 1.4D-06, -9.0D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963016 1 Ce dyz 42 0.676512 1 Ce dyz
48 0.280585 1 Ce dyz
Vector 12 Occ=1.000000D+00 E=-4.358667D+00
MO Center= -6.0D-01, 1.0D-07, 2.2D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.544049 1 Ce dxx 38 0.381446 1 Ce dxx
37 -0.375290 1 Ce dzz 43 -0.263556 1 Ce dzz
35 -0.166920 1 Ce dyy 44 0.157578 1 Ce dxx
41 -0.117566 1 Ce dyy 49 -0.109919 1 Ce dzz
47 -0.048585 1 Ce dyy
Vector 13 Occ=1.000000D+00 E=-4.350823D+00
MO Center= -6.0D-01, -3.3D-06, 1.1D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.963444 1 Ce dxy 39 0.676490 1 Ce dxy
45 0.279443 1 Ce dxy
Vector 14 Occ=1.000000D+00 E=-4.342715D+00
MO Center= -6.0D-01, 3.5D-06, -2.0D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.530276 1 Ce dyy 37 -0.410197 1 Ce dzz
41 0.371753 1 Ce dyy 43 -0.287670 1 Ce dzz
47 0.154604 1 Ce dyy 32 -0.120575 1 Ce dxx
49 -0.120746 1 Ce dzz 38 -0.084809 1 Ce dxx
44 -0.035242 1 Ce dxx
Vector 15 Occ=1.000000D+00 E=-1.785890D+00
MO Center= -6.0D-01, 5.6D-06, 1.4D-05, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.777385 1 Ce s 4 -0.575039 1 Ce s
8 -0.365164 1 Ce s 3 0.297832 1 Ce s
49 -0.197125 1 Ce dzz 44 -0.193726 1 Ce dxx
47 -0.191461 1 Ce dyy 55 -0.167904 1 Ce dzz
53 -0.162785 1 Ce dyy 50 -0.161884 1 Ce dxx
Vector 16 Occ=1.000000D+00 E=-1.079250D+00
MO Center= -1.6D-01, 7.3D-06, 6.0D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.549432 1 Ce px 20 0.383454 1 Ce px
14 0.330698 1 Ce px 121 0.258507 2 Cl s
120 -0.153693 2 Cl s 11 0.130993 1 Ce px
122 0.095584 2 Cl s 119 -0.080604 2 Cl s
26 0.077372 1 Ce px 92 0.051592 1 Ce fxxx
Vector 17 Occ=1.000000D+00 E=-1.068110D+00
MO Center= -6.1D-01, 6.0D-06, -7.2D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.627825 1 Ce pz 22 0.426024 1 Ce pz
16 0.372343 1 Ce pz 13 0.147600 1 Ce pz
28 0.079978 1 Ce pz 101 0.052309 1 Ce fzzz
99 0.051540 1 Ce fyyz 94 0.045290 1 Ce fxxz
19 -0.036994 1 Ce pz
Vector 18 Occ=1.000000D+00 E=-1.054643D+00
MO Center= -6.1D-01, -4.8D-06, 3.1D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.625608 1 Ce py 21 0.423445 1 Ce py
15 0.370375 1 Ce py 12 0.146708 1 Ce py
27 0.083839 1 Ce py 100 0.056009 1 Ce fyzz
98 0.053016 1 Ce fyyy 93 0.045157 1 Ce fxxy
18 -0.036677 1 Ce py 90 0.027012 1 Ce fyzz
Vector 19 Occ=1.000000D+00 E=-9.711916D-01
MO Center= 1.6D+00, -3.1D-06, -5.7D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.611463 2 Cl s 120 -0.368334 2 Cl s
23 -0.295559 1 Ce px 122 0.293328 2 Cl s
20 -0.191819 1 Ce px 119 -0.192203 2 Cl s
14 -0.167986 1 Ce px 118 0.097762 2 Cl s
148 0.069650 2 Cl dxx 97 -0.068579 1 Ce fxzz
Vector 20 Occ=1.000000D+00 E=-5.103115D-01
MO Center= 1.8D+00, -2.5D-06, -4.2D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.527018 2 Cl px 123 -0.325668 2 Cl px
139 0.295037 2 Cl px 133 0.243119 2 Cl px
23 0.153502 1 Ce px 56 -0.142373 1 Ce dxx
26 -0.135637 1 Ce px 97 0.114753 1 Ce fxzz
95 0.113018 1 Ce fxyy 9 -0.096500 1 Ce s
Vector 21 Occ=1.000000D+00 E=-4.941948D-01
MO Center= 1.9D+00, -7.2D-07, 9.9D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.540352 2 Cl pz 141 0.367533 2 Cl pz
125 -0.328817 2 Cl pz 135 0.244396 2 Cl pz
58 0.146982 1 Ce dxz 52 0.100567 1 Ce dxz
25 -0.088542 1 Ce pz 28 0.085919 1 Ce pz
128 -0.082326 2 Cl pz 94 0.060356 1 Ce fxxz
Vector 22 Occ=1.000000D+00 E=-4.940468D-01
MO Center= 1.9D+00, 2.1D-07, -2.2D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.541205 2 Cl py 140 0.367709 2 Cl py
124 -0.329323 2 Cl py 134 0.244850 2 Cl py
57 0.145870 1 Ce dxy 51 0.094777 1 Ce dxy
24 -0.087606 1 Ce py 27 0.084724 1 Ce py
127 -0.082455 2 Cl py 93 0.059468 1 Ce fxxy
Vector 23 Occ=0.000000D+00 E=-2.398323D-01
MO Center= -1.1D+00, 1.6D-04, 3.2D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.103511 1 Ce s 26 -0.641216 1 Ce px
97 0.298475 1 Ce fxzz 95 0.285560 1 Ce fxyy
92 0.271347 1 Ce fxxx 50 -0.242232 1 Ce dxx
5 0.230388 1 Ce s 8 -0.230371 1 Ce s
10 0.226452 1 Ce s 23 0.223309 1 Ce px
Vector 24 Occ=0.000000D+00 E=-1.916332D-01
MO Center= -6.3D-01, 6.1D-04, 1.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.181813 1 Ce dyz 54 0.900414 1 Ce dyz
36 -0.241054 1 Ce dyz 42 -0.144077 1 Ce dyz
106 -0.137979 1 Ce gxxyz 113 -0.129740 1 Ce gyyyz
115 -0.120424 1 Ce gyzzz 48 0.099940 1 Ce dyz
96 -0.083825 1 Ce fxyz
Vector 25 Occ=0.000000D+00 E=-1.901421D-01
MO Center= -6.3D-01, 5.0D-04, 1.5D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.601081 1 Ce dyy 61 -0.601032 1 Ce dzz
55 -0.451602 1 Ce dzz 53 0.431202 1 Ce dyy
37 0.122718 1 Ce dzz 35 -0.113160 1 Ce dyy
9 -0.085885 1 Ce s 105 -0.075761 1 Ce gxxyy
43 0.073173 1 Ce dzz 41 -0.067608 1 Ce dyy
Vector 26 Occ=0.000000D+00 E=-1.848385D-01
MO Center= -1.2D+00, -7.3D-04, 9.8D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.019099 1 Ce dxz 52 0.755381 1 Ce dxz
28 -0.627064 1 Ce pz 31 -0.471818 1 Ce pz
25 0.290985 1 Ce pz 99 0.286783 1 Ce fyyz
101 0.287431 1 Ce fzzz 94 0.211904 1 Ce fxxz
34 -0.205842 1 Ce dxz 141 -0.186376 2 Cl pz
Vector 27 Occ=0.000000D+00 E=-1.828330D-01
MO Center= -1.2D+00, -8.9D-05, -2.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.034716 1 Ce dxy 27 -0.747091 1 Ce py
51 0.717806 1 Ce dxy 30 -0.497708 1 Ce py
24 0.370574 1 Ce py 100 0.338746 1 Ce fyzz
98 0.331372 1 Ce fyyy 93 0.256754 1 Ce fxxy
33 -0.192846 1 Ce dxy 140 -0.180048 2 Cl py
Vector 28 Occ=0.000000D+00 E=-1.774697D-01
MO Center= -1.7D+00, -5.2D-04, -8.6D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.952894 1 Ce px 9 0.846591 1 Ce s
129 -0.767209 2 Cl s 56 -0.626552 1 Ce dxx
26 0.597205 1 Ce px 122 0.583514 2 Cl s
23 -0.369429 1 Ce px 50 -0.367498 1 Ce dxx
97 -0.282356 1 Ce fxzz 95 -0.273822 1 Ce fxyy
Vector 29 Occ=0.000000D+00 E=-1.421171D-01
MO Center= -2.6D-01, 1.4D-04, -2.5D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.885638 1 Ce pz 28 0.635339 1 Ce pz
58 0.576646 1 Ce dxz 52 0.444209 1 Ce dxz
25 -0.396005 1 Ce pz 94 -0.369092 1 Ce fxxz
99 -0.251456 1 Ce fyyz 101 -0.248841 1 Ce fzzz
141 -0.214721 2 Cl pz 138 -0.137796 2 Cl pz
Vector 30 Occ=0.000000D+00 E=-1.393447D-01
MO Center= -2.1D-01, 8.3D-05, 7.4D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.852830 1 Ce py 27 0.653638 1 Ce py
57 0.645859 1 Ce dxy 51 0.470793 1 Ce dxy
24 -0.401448 1 Ce py 93 -0.372307 1 Ce fxxy
100 -0.269526 1 Ce fyzz 98 -0.256100 1 Ce fyyy
140 -0.234536 2 Cl py 137 -0.140949 2 Cl py
Vector 31 Occ=0.000000D+00 E=-8.166589D-02
MO Center= 6.6D-01, -9.3D-05, -2.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.282787 1 Ce s 10 -2.111455 1 Ce s
29 -1.093952 1 Ce px 56 -0.792143 1 Ce dxx
129 0.696126 2 Cl s 122 0.498646 2 Cl s
50 -0.390717 1 Ce dxx 8 -0.226205 1 Ce s
130 -0.215560 2 Cl px 61 -0.150741 1 Ce dzz
Vector 32 Occ=0.000000D+00 E=-6.841182D-02
MO Center= -1.9D+00, 4.0D-05, 2.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.395901 1 Ce s 10 -2.164547 1 Ce s
26 -1.158066 1 Ce px 29 1.063123 1 Ce px
59 -0.978188 1 Ce dyy 61 -0.971842 1 Ce dzz
122 -0.778590 2 Cl s 97 0.620747 1 Ce fxzz
95 0.590135 1 Ce fxyy 8 -0.524981 1 Ce s
Vector 33 Occ=0.000000D+00 E=-1.153323D-02
MO Center= 9.6D-01, 1.7D-04, 7.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.278187 1 Ce s 129 -2.055512 2 Cl s
130 1.913127 2 Cl px 26 -1.891325 1 Ce px
122 1.353088 2 Cl s 29 1.232332 1 Ce px
92 0.964599 1 Ce fxxx 95 0.656872 1 Ce fxyy
23 0.647679 1 Ce px 67 -0.639554 1 Ce fxzz
Vector 34 Occ=0.000000D+00 E=-7.636211D-03
MO Center= 1.8D+00, -2.3D-05, -7.7D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.627686 2 Cl pz 28 -0.751839 1 Ce pz
141 -0.708138 2 Cl pz 31 -0.510533 1 Ce pz
99 0.470199 1 Ce fyyz 64 -0.448234 1 Ce fxxz
101 0.387038 1 Ce fzzz 74 -0.308765 1 Ce fxxz
84 -0.258199 1 Ce fxxz 69 0.194674 1 Ce fyyz
Vector 35 Occ=0.000000D+00 E=-6.010455D-03
MO Center= 2.3D+00, -1.5D-04, -1.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.770180 2 Cl py 27 -0.998398 1 Ce py
140 -0.780500 2 Cl py 30 -0.522600 1 Ce py
100 0.516412 1 Ce fyzz 98 0.444671 1 Ce fyyy
93 0.299243 1 Ce fxxy 24 0.247095 1 Ce py
51 -0.188682 1 Ce dxy 57 -0.176847 1 Ce dxy
Vector 36 Occ=0.000000D+00 E= 6.809050D-04
MO Center= -5.9D-01, -3.3D-05, -1.8D-04, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.730009 1 Ce fxyz 96 1.379297 1 Ce fxyz
76 1.255988 1 Ce fxyz 86 1.196630 1 Ce fxyz
152 0.048028 2 Cl dyz
Vector 37 Occ=0.000000D+00 E= 2.104382D-03
MO Center= -4.6D-02, -7.0D-06, 8.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.932614 1 Ce fxxz 94 0.933722 1 Ce fxxz
132 0.780414 2 Cl pz 84 0.690958 1 Ce fxxz
74 0.683051 1 Ce fxxz 69 -0.594106 1 Ce fyyz
28 -0.536024 1 Ce pz 79 -0.421019 1 Ce fyyz
141 -0.387844 2 Cl pz 89 -0.368496 1 Ce fyyz
Vector 38 Occ=0.000000D+00 E= 3.532291D-03
MO Center= 1.4D+00, 1.9D-04, -7.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.884836 1 Ce s 129 -3.890967 2 Cl s
122 2.080965 2 Cl s 29 2.034083 1 Ce px
26 -1.186612 1 Ce px 59 -0.970223 1 Ce dyy
61 -0.970906 1 Ce dzz 139 0.654770 2 Cl px
10 0.640422 1 Ce s 92 0.602631 1 Ce fxxx
Vector 39 Occ=0.000000D+00 E= 7.864859D-03
MO Center= -5.1D-01, -1.7D-02, -9.6D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.293289 1 Ce s 129 -1.260654 2 Cl s
122 0.840147 2 Cl s 97 0.701243 1 Ce fxzz
70 -0.696222 1 Ce fyzz 130 0.650974 2 Cl px
65 -0.647654 1 Ce fxyy 29 0.628293 1 Ce px
100 -0.628347 1 Ce fyzz 67 0.586032 1 Ce fxzz
Vector 40 Occ=0.000000D+00 E= 7.933535D-03
MO Center= -5.3D-01, 1.7D-02, -1.4D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.084561 1 Ce s 129 -1.057849 2 Cl s
70 0.822457 1 Ce fyzz 100 0.743590 1 Ce fyzz
122 0.705928 2 Cl s 80 0.599165 1 Ce fyzz
97 0.592860 1 Ce fxzz 90 0.577257 1 Ce fyzz
65 -0.548237 1 Ce fxyy 130 0.549134 2 Cl px
Vector 41 Occ=0.000000D+00 E= 1.482591D-02
MO Center= -5.8D-01, 5.1D-05, 3.5D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.880565 1 Ce fyyz 99 0.806367 1 Ce fyyz
79 0.640706 1 Ce fyyz 89 0.631476 1 Ce fyyz
71 -0.416546 1 Ce fzzz 64 0.368892 1 Ce fxxz
94 0.341947 1 Ce fxxz 101 -0.307310 1 Ce fzzz
81 -0.301624 1 Ce fzzz 91 -0.286230 1 Ce fzzz
Vector 42 Occ=0.000000D+00 E= 2.401459D-02
MO Center= -4.7D-01, 5.8D-05, 7.9D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.019827 1 Ce fxxy 93 1.010029 1 Ce fxxy
83 0.750994 1 Ce fxxy 73 0.744419 1 Ce fxxy
27 -0.373250 1 Ce py 68 -0.350288 1 Ce fyyy
131 0.291983 2 Cl py 78 -0.248112 1 Ce fyyy
88 -0.213554 1 Ce fyyy 100 0.211568 1 Ce fyzz
Vector 43 Occ=0.000000D+00 E= 4.770148D-02
MO Center= -8.6D-01, -2.1D-07, -9.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.525039 1 Ce pz 94 -4.349828 1 Ce fxxz
99 -4.360973 1 Ce fyyz 101 -4.349684 1 Ce fzzz
25 -2.867114 1 Ce pz 31 -1.601102 1 Ce pz
89 -0.559895 1 Ce fyyz 84 -0.557069 1 Ce fxxz
91 -0.558709 1 Ce fzzz 132 0.445573 2 Cl pz
Vector 44 Occ=0.000000D+00 E= 4.911091D-02
MO Center= -8.7D-01, -1.1D-03, -1.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.540695 1 Ce py 93 -4.357304 1 Ce fxxy
98 -4.370243 1 Ce fyyy 100 -4.328217 1 Ce fyzz
24 -2.895025 1 Ce py 30 -1.618646 1 Ce py
83 -0.556692 1 Ce fxxy 88 -0.558104 1 Ce fyyy
90 -0.513363 1 Ce fyzz 131 0.468744 2 Cl py
Vector 45 Occ=0.000000D+00 E= 4.966483D-02
MO Center= 9.8D-01, 9.4D-04, 6.8D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.252445 2 Cl s 122 -2.257760 2 Cl s
130 -2.189026 2 Cl px 26 -1.498850 1 Ce px
9 -1.348858 1 Ce s 29 -1.095261 1 Ce px
92 0.830926 1 Ce fxxx 10 -0.808825 1 Ce s
65 -0.624125 1 Ce fxyy 139 0.557145 2 Cl px
Vector 46 Occ=0.000000D+00 E= 8.438716D-02
MO Center= -1.2D+00, -4.8D-05, -1.4D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.223286 1 Ce s 56 -5.132292 1 Ce dxx
59 -4.956806 1 Ce dyy 61 -4.940566 1 Ce dzz
10 -3.819982 1 Ce s 8 -1.742641 1 Ce s
26 1.716671 1 Ce px 130 1.195585 2 Cl px
50 -1.103881 1 Ce dxx 53 -1.104439 1 Ce dyy
Vector 47 Occ=0.000000D+00 E= 1.192185D-01
MO Center= 3.2D-01, 7.2D-05, 9.8D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 11.956427 1 Ce px 92 -4.890420 1 Ce fxxx
95 -4.871442 1 Ce fxyy 97 -4.837147 1 Ce fxzz
23 -3.288102 1 Ce px 129 -1.009417 2 Cl s
139 0.803800 2 Cl px 29 -0.725556 1 Ce px
85 -0.681414 1 Ce fxyy 87 -0.645043 1 Ce fxzz
Vector 48 Occ=0.000000D+00 E= 1.799022D-01
MO Center= -5.7D-01, -2.8D-05, -3.6D-06, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.037584 1 Ce dyz 115 -1.311398 1 Ce gyzzz
113 -1.295726 1 Ce gyyyz 106 -1.257558 1 Ce gxxyz
48 -0.653657 1 Ce dyz 42 0.334827 1 Ce dyz
36 0.254341 1 Ce dyz 54 -0.135030 1 Ce dyz
152 0.114014 2 Cl dyz 146 0.028268 2 Cl dyz
Vector 49 Occ=0.000000D+00 E= 1.808825D-01
MO Center= -5.7D-01, -2.3D-05, -7.9D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.048083 1 Ce dzz 59 0.976194 1 Ce dyy
112 -0.656503 1 Ce gyyyy 116 0.651802 1 Ce gzzzz
105 -0.647275 1 Ce gxxyy 107 0.627781 1 Ce gxxzz
26 0.377256 1 Ce px 47 -0.330054 1 Ce dyy
49 0.322278 1 Ce dzz 43 -0.168254 1 Ce dzz
Vector 50 Occ=0.000000D+00 E= 2.239619D-01
MO Center= -4.3D-01, -2.0D-04, -2.5D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.383280 1 Ce dxy 110 -1.329812 1 Ce gxyzz
108 -1.302196 1 Ce gxyyy 103 -1.249081 1 Ce gxxxy
45 -0.638180 1 Ce dxy 27 -0.534853 1 Ce py
131 -0.375951 2 Cl py 30 0.361430 1 Ce py
39 0.325843 1 Ce dxy 140 -0.300445 2 Cl py
Vector 51 Occ=0.000000D+00 E= 2.241624D-01
MO Center= -4.3D-01, 1.7D-05, -3.3D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.400890 1 Ce dxz 111 -1.289096 1 Ce gxzzz
109 -1.271936 1 Ce gxyyz 104 -1.224135 1 Ce gxxxz
28 -0.717551 1 Ce pz 46 -0.636298 1 Ce dxz
132 -0.384911 2 Cl pz 31 0.382784 1 Ce pz
101 0.375579 1 Ce fzzz 99 0.363003 1 Ce fyyz
Vector 52 Occ=0.000000D+00 E= 2.808399D-01
MO Center= -6.5D-01, 2.1D-04, 4.0D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.645035 1 Ce px 9 5.708727 1 Ce s
129 -3.529567 2 Cl s 23 -2.918217 1 Ce px
122 -2.815310 2 Cl s 92 -2.169640 1 Ce fxxx
95 -2.171092 1 Ce fxyy 97 -2.108608 1 Ce fxzz
59 -1.865039 1 Ce dyy 61 -1.846056 1 Ce dzz
Vector 53 Occ=0.000000D+00 E= 3.436425D-01
MO Center= 2.5D+00, -1.6D-05, -5.2D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.842285 1 Ce s 139 -2.538496 2 Cl px
122 2.366856 2 Cl s 26 2.201326 1 Ce px
130 2.120833 2 Cl px 92 -1.818484 1 Ce fxxx
129 -1.508586 2 Cl s 56 -0.872169 1 Ce dxx
95 -0.865096 1 Ce fxyy 136 0.789071 2 Cl px
Vector 54 Occ=0.000000D+00 E= 3.541110D-01
MO Center= 7.0D-01, 1.2D-05, -1.6D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.439485 1 Ce fxxz 28 -1.931035 1 Ce pz
150 -0.967318 2 Cl dxz 64 -0.624196 1 Ce fxxz
101 0.540617 1 Ce fzzz 99 0.515596 1 Ce fyyz
84 -0.385991 1 Ce fxxz 25 0.371535 1 Ce pz
74 -0.327386 1 Ce fxxz 58 -0.324791 1 Ce dxz
Vector 55 Occ=0.000000D+00 E= 3.583800D-01
MO Center= 7.6D-01, -1.4D-05, 4.6D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.418131 1 Ce fxxy 27 -1.971459 1 Ce py
149 -0.988110 2 Cl dxy 63 -0.637670 1 Ce fxxy
98 0.582980 1 Ce fyyy 100 0.536548 1 Ce fyzz
83 -0.395181 1 Ce fxxy 24 0.352289 1 Ce py
73 -0.333173 1 Ce fxxy 103 0.314617 1 Ce gxxxy
Vector 56 Occ=0.000000D+00 E= 3.739584D-01
MO Center= 7.6D-01, -1.2D-05, -9.7D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.550018 1 Ce fxyz 152 1.083224 2 Cl dyz
66 -0.902205 1 Ce fxyz 86 -0.839922 1 Ce fxyz
76 -0.484664 1 Ce fxyz 106 0.294001 1 Ce gxxyz
146 0.228256 2 Cl dyz 60 -0.224665 1 Ce dyz
115 0.077318 1 Ce gyzzz 113 0.074623 1 Ce gyyyz
Vector 57 Occ=0.000000D+00 E= 3.752412D-01
MO Center= 7.8D-01, -6.6D-06, 5.4D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.324056 1 Ce fxzz 95 -1.186836 1 Ce fxyy
151 -0.555040 2 Cl dyy 153 0.537205 2 Cl dzz
65 0.465194 1 Ce fxyy 67 -0.440107 1 Ce fxzz
85 0.428399 1 Ce fxyy 87 -0.416433 1 Ce fxzz
75 0.251289 1 Ce fxyy 77 -0.236764 1 Ce fxzz
Vector 58 Occ=0.000000D+00 E= 3.904357D-01
MO Center= 2.1D+00, 1.9D-05, -2.6D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.267548 2 Cl pz 132 -1.437537 2 Cl pz
138 -1.105454 2 Cl pz 28 -0.475336 1 Ce pz
25 0.373915 1 Ce pz 31 0.363856 1 Ce pz
104 -0.309168 1 Ce gxxxz 150 0.245418 2 Cl dxz
125 0.211793 2 Cl pz 84 -0.140034 1 Ce fxxz
Vector 59 Occ=0.000000D+00 E= 3.908990D-01
MO Center= 2.1D+00, 2.8D-05, 1.3D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.266390 2 Cl py 131 -1.433309 2 Cl py
137 -1.107222 2 Cl py 27 -0.556991 1 Ce py
24 0.392334 1 Ce py 30 0.368472 1 Ce py
103 -0.302844 1 Ce gxxxy 124 0.213077 2 Cl py
149 0.209176 2 Cl dxy 93 0.193752 1 Ce fxxy
Vector 60 Occ=0.000000D+00 E= 4.299110D-01
MO Center= -6.1D-01, -2.7D-05, -5.7D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.397012 1 Ce fyzz 70 -0.781052 1 Ce fyzz
98 -0.753704 1 Ce fyyy 90 -0.697083 1 Ce fyzz
80 -0.424955 1 Ce fyzz 68 0.263930 1 Ce fyyy
88 0.227537 1 Ce fyyy 78 0.142771 1 Ce fyyy
27 -0.074901 1 Ce py 24 0.045360 1 Ce py
Vector 61 Occ=0.000000D+00 E= 4.304828D-01
MO Center= -6.1D-01, -2.3D-05, -4.7D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.322623 1 Ce fyyz 101 -0.826788 1 Ce fzzz
69 -0.786005 1 Ce fyyz 89 -0.714912 1 Ce fyyz
79 -0.426823 1 Ce fyyz 71 0.264542 1 Ce fzzz
91 0.229407 1 Ce fzzz 81 0.141695 1 Ce fzzz
28 0.074246 1 Ce pz 109 -0.057715 1 Ce gxyyz
Vector 62 Occ=0.000000D+00 E= 4.367665D-01
MO Center= 2.1D+00, -1.4D-05, -3.1D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.849715 2 Cl s 129 -4.251363 2 Cl s
121 -3.644535 2 Cl s 26 3.302780 1 Ce px
148 -2.641234 2 Cl dxx 151 -2.119268 2 Cl dyy
153 -2.127840 2 Cl dzz 92 -1.592171 1 Ce fxxx
9 1.574622 1 Ce s 95 -1.581311 1 Ce fxyy
Vector 63 Occ=0.000000D+00 E= 4.778668D-01
MO Center= 6.3D-01, 1.1D-05, 8.3D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.930974 1 Ce fxyz 152 -1.098901 2 Cl dyz
66 -0.885199 1 Ce fxyz 86 -0.739384 1 Ce fxyz
76 -0.475924 1 Ce fxyz 106 -0.430911 1 Ce gxxyz
146 -0.255844 2 Cl dyz 60 0.235323 1 Ce dyz
48 -0.042208 1 Ce dyz 113 -0.039197 1 Ce gyyyz
Vector 64 Occ=0.000000D+00 E= 4.783626D-01
MO Center= 6.0D-01, 6.2D-06, 2.2D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.564511 1 Ce fxzz 95 -1.383304 1 Ce fxyy
151 0.555912 2 Cl dyy 153 -0.533603 2 Cl dzz
65 0.453578 1 Ce fxyy 67 -0.447822 1 Ce fxzz
85 0.382443 1 Ce fxyy 87 -0.376259 1 Ce fxzz
9 -0.270606 1 Ce s 75 0.244774 1 Ce fxyy
Vector 65 Occ=0.000000D+00 E= 5.256006D-01
MO Center= 5.5D-01, -6.3D-05, -9.1D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.899608 1 Ce px 9 -6.776241 1 Ce s
122 -5.291159 2 Cl s 92 -4.464964 1 Ce fxxx
97 -3.738070 1 Ce fxzz 95 -3.695207 1 Ce fxyy
56 2.400353 1 Ce dxx 59 2.293285 1 Ce dyy
61 2.295383 1 Ce dzz 121 2.043260 2 Cl s
Vector 66 Occ=0.000000D+00 E= 5.592060D-01
MO Center= -6.2D-01, -1.2D-05, 2.7D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.877846 1 Ce pz 99 -9.556756 1 Ce fyyz
94 -9.501680 1 Ce fxxz 101 -9.545039 1 Ce fzzz
84 -1.986525 1 Ce fxxz 89 -1.985759 1 Ce fyyz
91 -1.988989 1 Ce fzzz 25 -1.780438 1 Ce pz
22 1.211333 1 Ce pz 31 -0.937759 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 5.616192D-01
MO Center= -6.2D-01, 2.1D-03, -2.5D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.912943 1 Ce py 98 -9.583473 1 Ce fyyy
93 -9.519661 1 Ce fxxy 100 -9.567074 1 Ce fyzz
83 -2.005180 1 Ce fxxy 88 -2.002264 1 Ce fyyy
90 -2.011847 1 Ce fyzz 24 -1.737690 1 Ce py
21 1.198789 1 Ce py 30 -0.936509 1 Ce py
Vector 68 Occ=0.000000D+00 E= 5.670387D-01
MO Center= -1.4D+00, -2.0D-03, -2.7D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.421400 1 Ce px 9 9.414032 1 Ce s
92 -6.609511 1 Ce fxxx 95 -6.365103 1 Ce fxyy
97 -6.295627 1 Ce fxzz 59 -3.123627 1 Ce dyy
61 -3.131479 1 Ce dzz 56 -2.920086 1 Ce dxx
8 -1.624861 1 Ce s 10 -1.417349 1 Ce s
Vector 69 Occ=0.000000D+00 E= 6.329489D-01
MO Center= 4.9D-01, 7.6D-06, 9.1D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.276059 1 Ce pz 101 -1.538002 1 Ce fzzz
99 -1.527072 1 Ce fyyz 150 1.216896 2 Cl dxz
94 1.169790 1 Ce fxxz 104 -0.971090 1 Ce gxxxz
58 0.950060 1 Ce dxz 141 -0.857410 2 Cl pz
25 -0.635383 1 Ce pz 64 -0.499171 1 Ce fxxz
Vector 70 Occ=0.000000D+00 E= 6.361585D-01
MO Center= 4.6D-01, 5.6D-05, 2.4D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.115520 1 Ce py 98 -1.457850 1 Ce fyyy
100 -1.441102 1 Ce fyzz 93 1.274553 1 Ce fxxy
149 1.208279 2 Cl dxy 103 -0.967747 1 Ce gxxxy
57 0.950747 1 Ce dxy 140 -0.850714 2 Cl py
24 -0.637476 1 Ce py 63 -0.512746 1 Ce fxxy
Vector 71 Occ=0.000000D+00 E= 6.715220D-01
MO Center= 1.6D-01, -2.4D-05, -6.1D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.514380 1 Ce px 95 -10.117675 1 Ce fxyy
97 -10.101703 1 Ce fxzz 92 -8.013873 1 Ce fxxx
23 -3.897424 1 Ce px 122 -2.680419 2 Cl s
56 2.480336 1 Ce dxx 82 -1.287692 1 Ce fxxx
129 -1.077901 2 Cl s 87 -0.976583 1 Ce fxzz
Vector 72 Occ=0.000000D+00 E= 8.296798D-01
MO Center= 6.4D-01, -2.2D-06, 4.2D-07, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.604790 2 Cl s 23 3.103745 1 Ce px
26 -2.981762 1 Ce px 121 -2.789970 2 Cl s
139 -2.609551 2 Cl px 56 -2.357391 1 Ce dxx
151 -1.941659 2 Cl dyy 153 -1.940253 2 Cl dzz
95 1.395886 1 Ce fxyy 97 1.384322 1 Ce fxzz
Vector 73 Occ=0.000000D+00 E= 1.143814D+00
MO Center= -6.0D-01, -8.1D-05, -1.2D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.342851 1 Ce gyyzz 112 -0.825682 1 Ce gyyyy
116 -0.744438 1 Ce gzzzz 8 -0.315771 1 Ce s
53 0.220214 1 Ce dyy 105 -0.202192 1 Ce gxxyy
7 -0.167506 1 Ce s 50 0.141102 1 Ce dxx
55 0.093306 1 Ce dzz 49 0.089539 1 Ce dzz
Vector 74 Occ=0.000000D+00 E= 1.143844D+00
MO Center= -6.0D-01, -5.9D-05, -1.6D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.971976 1 Ce gyyyz 115 -2.941183 1 Ce gyzzz
106 0.196019 1 Ce gxxyz 110 0.099029 1 Ce gxyzz
114 0.049051 1 Ce gyyzz 54 -0.047763 1 Ce dyz
108 -0.034260 1 Ce gxyyy 109 -0.033040 1 Ce gxyyz
Vector 75 Occ=0.000000D+00 E= 1.144644D+00
MO Center= -6.0D-01, 6.9D-05, 1.3D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.191414 1 Ce gxyzz 108 -2.171568 1 Ce gxyyy
103 -0.146918 1 Ce gxxxy 51 0.129733 1 Ce dxy
115 0.049188 1 Ce gyzzz 113 -0.045505 1 Ce gyyyz
114 0.030806 1 Ce gyyzz 57 0.028630 1 Ce dxy
45 -0.028096 1 Ce dxy 109 -0.026613 1 Ce gxyyz
Vector 76 Occ=0.000000D+00 E= 1.144999D+00
MO Center= -6.0D-01, 4.8D-05, 9.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.291928 1 Ce gxyyz 111 -2.073429 1 Ce gxzzz
28 0.052482 1 Ce pz 114 0.049316 1 Ce gyyzz
104 0.042682 1 Ce gxxxz 101 -0.039573 1 Ce fzzz
52 -0.032036 1 Ce dxz 94 -0.030616 1 Ce fxxz
89 -0.028070 1 Ce fyyz 110 0.026627 1 Ce gxyzz
Vector 77 Occ=0.000000D+00 E= 1.155871D+00
MO Center= -5.6D-01, 6.0D-06, 2.5D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.906475 1 Ce gxxyz 113 -0.965240 1 Ce gyyyz
115 -0.827136 1 Ce gyzzz 54 -0.281040 1 Ce dyz
152 -0.122183 2 Cl dyz 146 -0.099872 2 Cl dyz
96 0.086216 1 Ce fxyz 48 0.060367 1 Ce dyz
60 -0.035341 1 Ce dyz
Vector 78 Occ=0.000000D+00 E= 1.156532D+00
MO Center= -5.6D-01, 3.2D-06, 1.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.487768 1 Ce gxxzz 105 3.393660 1 Ce gxxyy
112 -0.461496 1 Ce gyyyy 116 0.459660 1 Ce gzzzz
26 0.181054 1 Ce px 97 -0.144548 1 Ce fxzz
53 -0.135436 1 Ce dyy 114 0.120337 1 Ce gyyzz
55 0.116327 1 Ce dzz 122 -0.087576 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.218367D+00
MO Center= -3.1D-01, 1.1D-05, -3.0D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.382217 1 Ce gxyyz 111 3.349251 1 Ce gxzzz
104 -2.054911 1 Ce gxxxz 52 -1.207319 1 Ce dxz
28 -0.888964 1 Ce pz 58 -0.564771 1 Ce dxz
99 0.511278 1 Ce fyyz 101 0.513368 1 Ce fzzz
150 -0.429486 2 Cl dxz 141 0.322049 2 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.221534D+00
MO Center= -3.1D-01, 2.2D-07, 7.0D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.406789 1 Ce gxyyy 110 3.328789 1 Ce gxyzz
103 -2.020688 1 Ce gxxxy 51 -1.251023 1 Ce dxy
27 -0.908584 1 Ce py 57 -0.570366 1 Ce dxy
98 0.526152 1 Ce fyyy 100 0.523857 1 Ce fyzz
149 -0.427367 2 Cl dxy 140 0.322015 2 Cl py
Vector 81 Occ=0.000000D+00 E= 1.232989D+00
MO Center= -6.1D-01, -2.2D-05, -9.9D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.173335 1 Ce dyz 115 -5.807460 1 Ce gyzzz
113 -5.778436 1 Ce gyyyz 106 -5.513816 1 Ce gxxyz
60 1.324302 1 Ce dyz 48 -1.227080 1 Ce dyz
36 -0.576856 1 Ce dyz 42 0.210771 1 Ce dyz
152 -0.032224 2 Cl dyz
Vector 82 Occ=0.000000D+00 E= 1.235878D+00
MO Center= -6.0D-01, -1.9D-05, 9.9D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -3.655510 1 Ce dzz 53 3.544264 1 Ce dyy
105 -2.979372 1 Ce gxxyy 116 2.966513 1 Ce gzzzz
112 -2.831016 1 Ce gyyyy 107 2.571411 1 Ce gxxzz
61 -0.682075 1 Ce dzz 59 0.639306 1 Ce dyy
47 -0.625774 1 Ce dyy 49 0.616731 1 Ce dzz
Vector 83 Occ=0.000000D+00 E= 1.255013D+00
MO Center= -2.4D-01, 1.9D-05, 3.6D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.365314 1 Ce px 107 -3.469366 1 Ce gxxzz
122 -3.355186 2 Cl s 105 -3.286296 1 Ce gxxyy
95 -2.771381 1 Ce fxyy 97 -2.767206 1 Ce fxzz
114 1.990157 1 Ce gyyzz 92 -1.913597 1 Ce fxxx
50 1.391332 1 Ce dxx 56 1.315607 1 Ce dxx
Vector 84 Occ=0.000000D+00 E= 1.260497D+00
MO Center= -5.2D-01, 9.6D-06, -1.4D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.104854 1 Ce dxz 104 -6.253362 1 Ce gxxxz
111 -5.441013 1 Ce gxzzz 109 -5.402657 1 Ce gxyyz
58 1.479820 1 Ce dxz 46 -1.225652 1 Ce dxz
34 -0.567800 1 Ce dxz 132 -0.291414 2 Cl pz
28 -0.269884 1 Ce pz 40 0.216461 1 Ce dxz
Vector 85 Occ=0.000000D+00 E= 1.267087D+00
MO Center= -5.2D-01, 3.0D-06, 2.7D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.156524 1 Ce dxy 103 -6.287416 1 Ce gxxxy
110 -5.561002 1 Ce gxyzz 108 -5.401533 1 Ce gxyyy
57 1.471150 1 Ce dxy 45 -1.249993 1 Ce dxy
33 -0.566985 1 Ce dxy 27 -0.294841 1 Ce py
131 -0.290225 2 Cl py 39 0.221872 1 Ce dxy
Vector 86 Occ=0.000000D+00 E= 1.391586D+00
MO Center= 5.7D-02, -3.5D-06, -9.1D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.653487 2 Cl s 26 -3.908024 1 Ce px
50 3.258976 1 Ce dxx 9 3.147804 1 Ce s
102 -3.146595 1 Ce gxxxx 114 2.807522 1 Ce gyyzz
23 -2.506854 1 Ce px 95 2.377647 1 Ce fxyy
97 2.372700 1 Ce fxzz 53 -1.947661 1 Ce dyy
Vector 87 Occ=0.000000D+00 E= 1.645645D+00
MO Center= 1.8D+00, -4.1D-06, -8.0D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.404222 2 Cl s 26 4.197992 1 Ce px
148 -4.100496 2 Cl dxx 151 -3.995987 2 Cl dyy
153 -3.996062 2 Cl dzz 23 3.361850 1 Ce px
95 -2.983607 1 Ce fxyy 97 -2.983835 1 Ce fxzz
92 -2.531228 1 Ce fxxx 82 -2.279261 1 Ce fxxx
Vector 88 Occ=0.000000D+00 E= 1.667105D+00
MO Center= -6.1D-01, 1.6D-06, 3.4D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.163321 1 Ce pz 25 11.163550 1 Ce pz
94 -10.284615 1 Ce fxxz 99 -10.296098 1 Ce fyyz
101 -10.298310 1 Ce fzzz 84 -7.364587 1 Ce fxxz
89 -7.363403 1 Ce fyyz 91 -7.355816 1 Ce fzzz
19 -2.046521 1 Ce pz 74 -1.172659 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.670791D+00
MO Center= -6.1D-01, 2.4D-05, 1.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.142204 1 Ce py 24 11.232796 1 Ce py
93 -10.280138 1 Ce fxxy 98 -10.289279 1 Ce fyyy
100 -10.289185 1 Ce fyzz 83 -7.391502 1 Ce fxxy
88 -7.398217 1 Ce fyyy 90 -7.416122 1 Ce fyzz
18 -2.061710 1 Ce py 73 -1.181492 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.735576D+00
MO Center= -6.5D-01, -1.6D-05, -2.5D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.978494 1 Ce px 92 -11.384793 1 Ce fxxx
95 -10.913583 1 Ce fxyy 97 -10.910720 1 Ce fxzz
23 9.967885 1 Ce px 82 -6.987009 1 Ce fxxx
85 -6.948079 1 Ce fxyy 87 -6.978122 1 Ce fxzz
9 2.630419 1 Ce s 122 -2.632486 2 Cl s
Vector 91 Occ=0.000000D+00 E= 1.975319D+00
MO Center= -5.7D-01, -1.3D-05, -3.2D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.940121 1 Ce fxyz 96 -2.258858 1 Ce fxyz
66 -1.735027 1 Ce fxyz 76 -1.669939 1 Ce fxyz
146 0.211827 2 Cl dyz 152 -0.048735 2 Cl dyz
106 0.045416 1 Ce gxxyz
Vector 92 Occ=0.000000D+00 E= 1.980627D+00
MO Center= -5.7D-01, -4.1D-05, -7.4D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -2.482843 1 Ce fxzz 85 2.449680 1 Ce fxyy
97 1.329773 1 Ce fxzz 95 -0.922149 1 Ce fxyy
67 0.886892 1 Ce fxzz 77 0.863096 1 Ce fxzz
65 -0.846330 1 Ce fxyy 75 -0.807428 1 Ce fxyy
26 -0.313483 1 Ce px 122 0.122803 2 Cl s
Vector 93 Occ=0.000000D+00 E= 1.982107D+00
MO Center= -6.0D-01, 6.2D-06, 7.5D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.056055 1 Ce fyyz 99 -1.448483 1 Ce fyyz
69 -1.084157 1 Ce fyyz 79 -1.051068 1 Ce fyyz
91 -0.995406 1 Ce fzzz 101 0.407790 1 Ce fzzz
71 0.344552 1 Ce fzzz 81 0.331096 1 Ce fzzz
84 -0.173681 1 Ce fxxz 87 -0.085525 1 Ce fxzz
Vector 94 Occ=0.000000D+00 E= 1.982423D+00
MO Center= -6.0D-01, 3.4D-05, 7.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.032648 1 Ce fyzz 100 -1.496053 1 Ce fyzz
70 -1.082414 1 Ce fyzz 80 -1.056486 1 Ce fyzz
88 -1.023291 1 Ce fyyy 98 0.368056 1 Ce fyyy
68 0.342124 1 Ce fyyy 78 0.320874 1 Ce fyyy
83 -0.216564 1 Ce fxxy 27 0.125303 1 Ce py
Vector 95 Occ=0.000000D+00 E= 2.016298D+00
MO Center= -4.5D-01, 7.0D-06, -1.0D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.164968 1 Ce fxxz 94 -1.311953 1 Ce fxxz
64 -1.067164 1 Ce fxxz 74 -0.994856 1 Ce fxxz
91 -0.755934 1 Ce fzzz 101 0.682602 1 Ce fzzz
99 0.596181 1 Ce fyyz 89 -0.559038 1 Ce fyyz
28 -0.552227 1 Ce pz 144 -0.394218 2 Cl dxz
Vector 96 Occ=0.000000D+00 E= 2.027791D+00
MO Center= -4.5D-01, 2.5D-07, 2.1D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.194422 1 Ce fxxy 93 -1.244057 1 Ce fxxy
63 -1.070216 1 Ce fxxy 73 -0.996371 1 Ce fxxy
98 0.729510 1 Ce fyyy 88 -0.718511 1 Ce fyyy
100 0.634023 1 Ce fyzz 27 -0.625724 1 Ce py
90 -0.504701 1 Ce fyzz 143 -0.402774 2 Cl dxy
Vector 97 Occ=0.000000D+00 E= 2.147693D+00
MO Center= -2.6D-01, 5.4D-06, 8.2D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.630970 1 Ce px 122 -3.258579 2 Cl s
95 -3.112590 1 Ce fxyy 97 -3.045651 1 Ce fxzz
85 2.114525 1 Ce fxyy 87 1.954277 1 Ce fxzz
23 -1.871861 1 Ce px 56 1.307342 1 Ce dxx
139 1.257998 2 Cl px 82 -1.178154 1 Ce fxxx
Vector 98 Occ=0.000000D+00 E= 2.202028D+00
MO Center= 2.0D+00, -6.7D-07, -4.3D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.101171 2 Cl pz 135 1.973587 2 Cl pz
28 -1.349431 1 Ce pz 141 1.225735 2 Cl pz
94 0.905787 1 Ce fxxz 125 -0.782758 2 Cl pz
99 0.682877 1 Ce fyyz 101 0.683147 1 Ce fzzz
132 -0.584827 2 Cl pz 89 0.369292 1 Ce fyyz
Vector 99 Occ=0.000000D+00 E= 2.202246D+00
MO Center= 2.0D+00, -2.3D-06, -2.6D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.100184 2 Cl py 134 1.972506 2 Cl py
27 -1.345066 1 Ce py 140 1.224442 2 Cl py
93 0.909057 1 Ce fxxy 124 -0.782270 2 Cl py
98 0.678517 1 Ce fyyy 100 0.680368 1 Ce fyzz
131 -0.584261 2 Cl py 88 0.374424 1 Ce fyyy
Vector 100 Occ=0.000000D+00 E= 2.246989D+00
MO Center= -2.7D-01, -4.4D-06, -1.1D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.947025 1 Ce gxxzz 105 -3.902077 1 Ce gxxyy
8 3.834770 1 Ce s 114 -3.691162 1 Ce gyyzz
9 -3.386278 1 Ce s 26 2.311678 1 Ce px
55 2.253929 1 Ce dzz 53 2.192235 1 Ce dyy
50 2.021565 1 Ce dxx 49 -1.931975 1 Ce dzz
Vector 101 Occ=0.000000D+00 E= 2.313234D+00
MO Center= 2.0D+00, 3.5D-07, 1.1D-06, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.905999 2 Cl dyz 152 -1.207279 2 Cl dyz
86 -0.637377 1 Ce fxyz 96 0.512880 1 Ce fxyz
106 0.375511 1 Ce gxxyz 66 0.196774 1 Ce fxyz
76 0.171573 1 Ce fxyz 113 -0.146313 1 Ce gyyyz
115 -0.146515 1 Ce gyzzz 60 0.104801 1 Ce dyz
Vector 102 Occ=0.000000D+00 E= 2.313291D+00
MO Center= 2.0D+00, 3.3D-07, 1.6D-06, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.953130 2 Cl dyy 147 -0.952490 2 Cl dzz
151 -0.607526 2 Cl dyy 153 0.599621 2 Cl dzz
85 -0.332581 1 Ce fxyy 87 0.313361 1 Ce fxzz
95 0.264979 1 Ce fxyy 97 -0.251290 1 Ce fxzz
105 0.194311 1 Ce gxxyy 107 -0.181638 1 Ce gxxzz
Vector 103 Occ=0.000000D+00 E= 2.436908D+00
MO Center= 1.8D+00, -5.3D-06, -1.0D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.635156 1 Ce px 122 -2.328542 2 Cl s
92 -1.927546 1 Ce fxxx 136 -1.734941 2 Cl px
85 -1.636676 1 Ce fxyy 87 -1.618836 1 Ce fxzz
9 -1.522249 1 Ce s 23 1.528758 1 Ce px
133 1.342496 2 Cl px 139 1.224871 2 Cl px
Vector 104 Occ=0.000000D+00 E= 2.458723D+00
MO Center= 1.9D+00, 3.4D-07, 1.2D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.884440 2 Cl dxz 150 -1.520122 2 Cl dxz
94 -0.755409 1 Ce fxxz 104 -0.753611 1 Ce gxxxz
28 -0.723848 1 Ce pz 84 0.706080 1 Ce fxxz
25 0.509352 1 Ce pz 99 0.488558 1 Ce fyyz
101 0.488377 1 Ce fzzz 58 -0.422094 1 Ce dxz
Vector 105 Occ=0.000000D+00 E= 2.459363D+00
MO Center= 1.9D+00, 6.7D-06, 1.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.882266 2 Cl dxy 149 -1.519897 2 Cl dxy
103 -0.757566 1 Ce gxxxy 93 -0.751291 1 Ce fxxy
27 -0.740247 1 Ce py 83 0.731292 1 Ce fxxy
98 0.501133 1 Ce fyyy 100 0.499483 1 Ce fyzz
24 0.495976 1 Ce py 57 -0.423056 1 Ce dxy
Vector 106 Occ=0.000000D+00 E= 2.851661D+00
MO Center= 1.3D+00, 3.3D-06, 6.1D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.341164 1 Ce px 122 3.097440 2 Cl s
26 -2.262668 1 Ce px 102 -1.976139 1 Ce gxxxx
85 -1.883611 1 Ce fxyy 87 -1.879216 1 Ce fxzz
136 -1.692637 2 Cl px 121 -1.544292 2 Cl s
50 1.380563 1 Ce dxx 56 -1.315387 1 Ce dxx
Vector 107 Occ=0.000000D+00 E= 3.716189D+00
MO Center= -7.1D-01, 5.7D-04, -3.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 18.822109 1 Ce pz 84 -14.055073 1 Ce fxxz
89 -14.046518 1 Ce fyyz 91 -14.046506 1 Ce fzzz
28 11.240179 1 Ce pz 22 8.757872 1 Ce pz
94 -7.817183 1 Ce fxxz 99 -7.826035 1 Ce fyyz
101 -7.825804 1 Ce fzzz 19 -5.339549 1 Ce pz
Vector 108 Occ=0.000000D+00 E= 3.724877D+00
MO Center= -6.6D-01, -7.9D-05, 1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 17.217258 1 Ce py 83 -12.868787 1 Ce fxxy
88 -12.863488 1 Ce fyyy 90 -12.873176 1 Ce fyzz
27 10.278159 1 Ce py 21 8.069914 1 Ce py
93 -7.145789 1 Ce fxxy 98 -7.153544 1 Ce fyyy
100 -7.150732 1 Ce fyzz 54 -5.452550 1 Ce dyz
Vector 109 Occ=0.000000D+00 E= 3.724997D+00
MO Center= -6.2D-01, -4.5D-04, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 11.073505 1 Ce dyz 24 8.491010 1 Ce py
106 -6.538587 1 Ce gxxyz 113 -6.557643 1 Ce gyyyz
115 -6.560711 1 Ce gyzzz 83 -6.346687 1 Ce fxxy
88 -6.344055 1 Ce fyyy 90 -6.348834 1 Ce fyzz
48 -5.991610 1 Ce dyz 27 5.069764 1 Ce py
Vector 110 Occ=0.000000D+00 E= 3.735589D+00
MO Center= -6.0D-01, -2.5D-04, 9.2D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.207713 1 Ce dzz 53 6.115000 1 Ce dyy
105 -3.690930 1 Ce gxxyy 116 3.672769 1 Ce gzzzz
112 -3.622469 1 Ce gyyyy 107 3.585039 1 Ce gxxzz
49 3.358160 1 Ce dzz 47 -3.319928 1 Ce dyy
43 -0.962094 1 Ce dzz 41 0.946971 1 Ce dyy
Vector 111 Occ=0.000000D+00 E= 3.744100D+00
MO Center= -5.0D-01, 1.9D-04, -6.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.145629 1 Ce dxz 104 -7.273771 1 Ce gxxxz
109 -7.232109 1 Ce gxyyz 111 -7.235457 1 Ce gxzzz
46 -6.520143 1 Ce dxz 25 -4.643151 1 Ce pz
84 3.499592 1 Ce fxxz 89 3.501974 1 Ce fyyz
91 3.500189 1 Ce fzzz 28 -2.949307 1 Ce pz
Vector 112 Occ=0.000000D+00 E= 3.762039D+00
MO Center= -5.4D-01, -2.3D-04, 3.0D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.376598 1 Ce dxy 103 -7.406612 1 Ce gxxxy
108 -7.364641 1 Ce gxyyy 110 -7.369046 1 Ce gxyzz
45 -6.660973 1 Ce dxy 24 -2.662789 1 Ce py
83 2.024519 1 Ce fxxy 88 2.021419 1 Ce fyyy
90 2.023218 1 Ce fyzz 39 1.892516 1 Ce dxy
Vector 113 Occ=0.000000D+00 E= 3.769061D+00
MO Center= -4.8D-01, 2.5D-04, 6.2D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.917284 1 Ce px 82 -14.623968 1 Ce fxxx
85 -14.491158 1 Ce fxyy 87 -14.502875 1 Ce fxzz
26 13.687985 1 Ce px 95 -9.148794 1 Ce fxyy
97 -9.146898 1 Ce fxzz 20 9.010702 1 Ce px
92 -8.746568 1 Ce fxxx 17 -5.509595 1 Ce px
Vector 114 Occ=0.000000D+00 E= 3.921295D+00
MO Center= -5.9D-01, -1.6D-06, -2.9D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 7.949036 1 Ce dxx 102 -5.312124 1 Ce gxxxx
114 4.490889 1 Ce gyyzz 44 -4.181378 1 Ce dxx
26 4.026146 1 Ce px 53 -4.011585 1 Ce dyy
55 -3.862035 1 Ce dzz 23 3.709458 1 Ce px
92 -3.086515 1 Ce fxxx 85 -2.901815 1 Ce fxyy
Vector 115 Occ=0.000000D+00 E= 4.409606D+00
MO Center= 2.0D+00, -1.8D-07, -4.7D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.278078 2 Cl s 121 7.286479 2 Cl s
151 -3.903933 2 Cl dyy 153 -3.903910 2 Cl dzz
148 -3.872106 2 Cl dxx 120 -3.626395 2 Cl s
142 -3.210378 2 Cl dxx 145 -3.193069 2 Cl dyy
147 -3.193068 2 Cl dzz 26 -1.602042 1 Ce px
Vector 116 Occ=0.000000D+00 E= 6.422766D+00
MO Center= -6.0D-01, -3.1D-06, -1.6D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.827321 1 Ce fxyz 66 -3.819917 1 Ce fxyz
86 -3.559115 1 Ce fxyz 96 1.092687 1 Ce fxyz
80 -0.053184 1 Ce fyzz 152 -0.042428 2 Cl dyz
70 0.033815 1 Ce fyzz 90 0.026654 1 Ce fyzz
Vector 117 Occ=0.000000D+00 E= 6.428797D+00
MO Center= -6.0D-01, -1.1D-04, 3.0D-07, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.689155 1 Ce fyzz 70 -2.386960 1 Ce fyzz
90 -2.073358 1 Ce fyzz 78 -1.022209 1 Ce fyyy
88 0.796767 1 Ce fyyy 100 0.745952 1 Ce fyzz
68 0.705521 1 Ce fyyy 83 0.403938 1 Ce fxxy
73 -0.360021 1 Ce fxxy 63 0.267139 1 Ce fxxy
Vector 118 Occ=0.000000D+00 E= 6.429401D+00
MO Center= -6.0D-01, 1.1D-04, -2.9D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.141016 1 Ce fxzz 75 -2.647148 1 Ce fxyy
67 -2.024078 1 Ce fxzz 65 1.770513 1 Ce fxyy
85 1.763634 1 Ce fxyy 87 -1.770088 1 Ce fxzz
97 0.735812 1 Ce fxzz 95 -0.348911 1 Ce fxyy
80 0.278627 1 Ce fyzz 26 -0.269765 1 Ce px
Vector 119 Occ=0.000000D+00 E= 6.433525D+00
MO Center= -6.0D-01, -4.9D-06, 2.1D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.676434 1 Ce fyyz 69 -2.416604 1 Ce fyyz
89 -2.271261 1 Ce fyyz 74 -0.931179 1 Ce fxxz
81 -0.927966 1 Ce fzzz 99 0.707186 1 Ce fyyz
71 0.605886 1 Ce fzzz 64 0.599481 1 Ce fxxz
84 0.558588 1 Ce fxxz 91 0.532397 1 Ce fzzz
Vector 120 Occ=0.000000D+00 E= 6.458149D+00
MO Center= -6.1D-01, 6.6D-06, 2.4D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.611955 1 Ce fxxz 64 -2.338000 1 Ce fxxz
84 -2.204999 1 Ce fxxz 81 -1.179456 1 Ce fzzz
91 0.800164 1 Ce fzzz 71 0.777973 1 Ce fzzz
94 0.735642 1 Ce fxxz 101 -0.323770 1 Ce fzzz
28 0.181278 1 Ce pz 150 0.141221 2 Cl dxz
Vector 121 Occ=0.000000D+00 E= 6.483618D+00
MO Center= -6.1D-01, 9.4D-06, 1.0D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.692553 1 Ce fxxy 63 -2.399444 1 Ce fxxy
83 -2.294646 1 Ce fxxy 78 -1.051601 1 Ce fyyy
93 0.736907 1 Ce fxxy 68 0.686090 1 Ce fyyy
88 0.679248 1 Ce fyyy 80 -0.522659 1 Ce fyzz
90 0.358132 1 Ce fyzz 70 0.338409 1 Ce fyzz
Vector 122 Occ=0.000000D+00 E= 6.555051D+00
MO Center= -6.0D-01, -6.4D-06, -1.4D-05, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.528835 1 Ce fxyy 26 -2.021641 1 Ce px
77 2.026559 1 Ce fxzz 85 -1.809778 1 Ce fxyy
122 1.645000 2 Cl s 65 -1.632029 1 Ce fxyy
72 -1.567057 1 Ce fxxx 95 1.535600 1 Ce fxyy
87 -1.505323 1 Ce fxzz 97 1.442910 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.307759D+00
MO Center= -5.9D-01, 1.3D-06, 4.0D-06, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.166659 1 Ce gxxzz 105 -3.144493 1 Ce gxxyy
8 2.990119 1 Ce s 44 -2.977906 1 Ce dxx
114 -2.976849 1 Ce gyyzz 49 -2.862782 1 Ce dzz
47 -2.833407 1 Ce dyy 5 2.483078 1 Ce s
50 2.472193 1 Ce dxx 4 -2.355752 1 Ce s
Vector 124 Occ=0.000000D+00 E= 7.999989D+00
MO Center= -6.1D-01, 5.7D-07, -1.4D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.532234 1 Ce pz 25 17.226748 1 Ce pz
84 -15.636500 1 Ce fxxz 89 -15.626634 1 Ce fyyz
91 -15.627401 1 Ce fzzz 19 -11.910508 1 Ce pz
28 7.525560 1 Ce pz 74 -6.657156 1 Ce fxxz
79 -6.674414 1 Ce fyyz 81 -6.673495 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 8.014790D+00
MO Center= -6.1D-01, -8.2D-06, 4.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.518312 1 Ce py 24 17.192304 1 Ce py
83 -15.605645 1 Ce fxxy 88 -15.598824 1 Ce fyyy
90 -15.617463 1 Ce fyzz 18 -11.896237 1 Ce py
27 7.508860 1 Ce py 73 -6.664795 1 Ce fxxy
78 -6.677674 1 Ce fyyy 80 -6.648558 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.032066D+00
MO Center= -6.1D-01, 6.3D-06, 5.3D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.683476 1 Ce px 23 17.374740 1 Ce px
82 -16.002443 1 Ce fxxx 85 -15.947305 1 Ce fxyy
87 -15.968278 1 Ce fxzz 17 -12.084057 1 Ce px
26 9.050558 1 Ce px 75 -6.752504 1 Ce fxyy
72 -6.701347 1 Ce fxxx 77 -6.719741 1 Ce fxzz
Vector 127 Occ=0.000000D+00 E= 1.055090D+01
MO Center= -6.0D-01, -2.4D-05, -2.3D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.497901 1 Ce dyz 48 -7.277056 1 Ce dyz
42 7.036052 1 Ce dyz 106 -4.705303 1 Ce gxxyz
113 -4.709223 1 Ce gyyyz 115 -4.709669 1 Ce gyzzz
36 -3.507366 1 Ce dyz 60 0.401024 1 Ce dyz
52 -0.077131 1 Ce dxz 51 -0.069727 1 Ce dxy
Vector 128 Occ=0.000000D+00 E= 1.055687D+01
MO Center= -6.0D-01, 2.3D-05, 2.2D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.648531 1 Ce dxz 46 -7.345880 1 Ce dxz
40 7.060653 1 Ce dxz 104 -4.833128 1 Ce gxxxz
109 -4.820248 1 Ce gxyyz 111 -4.820650 1 Ce gxzzz
34 -3.510311 1 Ce dxz 58 0.466836 1 Ce dxz
28 -0.106782 1 Ce pz 22 -0.097251 1 Ce pz
Vector 129 Occ=0.000000D+00 E= 1.056921D+01
MO Center= -6.0D-01, -5.2D-06, -1.6D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.287875 1 Ce dzz 53 4.198976 1 Ce dyy
49 3.665317 1 Ce dzz 47 -3.605100 1 Ce dyy
43 -3.548041 1 Ce dzz 41 3.485545 1 Ce dyy
105 -2.388217 1 Ce gxxyy 116 2.374676 1 Ce gzzzz
112 -2.328168 1 Ce gyyyy 107 2.311170 1 Ce gxxzz
Vector 130 Occ=0.000000D+00 E= 1.058506D+01
MO Center= -6.0D-01, 6.0D-06, 1.9D-05, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.632693 1 Ce dxy 45 -7.337149 1 Ce dxy
39 7.058434 1 Ce dxy 103 -4.823526 1 Ce gxxxy
108 -4.810968 1 Ce gxyyy 110 -4.811175 1 Ce gxyzz
33 -3.511124 1 Ce dxy 57 0.465745 1 Ce dxy
27 -0.100150 1 Ce py 21 -0.085981 1 Ce py
Vector 131 Occ=0.000000D+00 E= 1.069216D+01
MO Center= -6.1D-01, -9.5D-07, -3.1D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.517118 1 Ce dxx 44 -4.557282 1 Ce dxx
38 4.172966 1 Ce dxx 102 -3.306482 1 Ce gxxxx
114 2.983357 1 Ce gyyzz 53 -2.818068 1 Ce dyy
55 -2.664527 1 Ce dzz 47 2.191037 1 Ce dyy
41 -2.117972 1 Ce dyy 32 -2.055086 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.426955D+01
MO Center= 2.1D+00, -1.1D-09, -5.6D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.931691 2 Cl s 122 4.057766 2 Cl s
119 -3.151289 2 Cl s 142 -2.528313 2 Cl dxx
145 -2.524360 2 Cl dyy 147 -2.524358 2 Cl dzz
151 -1.778915 2 Cl dyy 153 -1.778919 2 Cl dzz
148 -1.767297 2 Cl dxx 120 1.432539 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.694515D+01
MO Center= -6.1D-01, -6.8D-09, -4.9D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.452328 1 Ce pz 74 -16.226839 1 Ce fxxz
79 -16.225305 1 Ce fyyz 81 -16.224717 1 Ce fzzz
25 12.345783 1 Ce pz 84 -12.274494 1 Ce fxxz
89 -12.275465 1 Ce fyyz 91 -12.275926 1 Ce fzzz
19 10.005000 1 Ce pz 16 8.633087 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.697015D+01
MO Center= -6.1D-01, -5.5D-06, -1.4D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.443154 1 Ce py 73 -16.224223 1 Ce fxxy
78 -16.222484 1 Ce fyyy 80 -16.221480 1 Ce fyzz
24 12.336353 1 Ce py 83 -12.266759 1 Ce fxxy
88 -12.267857 1 Ce fyyy 90 -12.268438 1 Ce fyzz
18 10.009249 1 Ce py 15 8.632503 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.699103D+01
MO Center= -6.0D-01, 5.4D-06, 4.9D-06, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.691400 1 Ce px 72 -16.312262 1 Ce fxxx
75 -16.319767 1 Ce fxyy 77 -16.318549 1 Ce fxzz
82 -12.581877 1 Ce fxxx 23 12.508419 1 Ce px
85 -12.566188 1 Ce fxyy 87 -12.566897 1 Ce fxzz
17 9.872208 1 Ce px 14 8.654356 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.466263D+01
MO Center= -6.0D-01, -7.4D-09, -7.7D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.962507 1 Ce s 4 -24.648630 1 Ce s
32 -12.796608 1 Ce dxx 35 -12.781295 1 Ce dyy
37 -12.781654 1 Ce dzz 3 12.279975 1 Ce s
2 -4.670309 1 Ce s 6 4.465130 1 Ce s
7 2.715022 1 Ce s 44 -2.084313 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.582026D+01
MO Center= 2.1D+00, -1.1D-09, 7.4D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.439534 2 Cl py 124 3.403477 2 Cl py
134 -2.411132 2 Cl py 137 1.251499 2 Cl py
140 -0.608049 2 Cl py 27 0.468868 1 Ce py
131 0.293505 2 Cl py 93 -0.258615 1 Ce fxxy
98 -0.236689 1 Ce fyyy 100 -0.236684 1 Ce fyzz
Vector 138 Occ=0.000000D+00 E= 2.582031D+01
MO Center= 2.1D+00, -5.6D-12, 2.6D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.439533 2 Cl pz 125 3.403476 2 Cl pz
135 -2.411127 2 Cl pz 138 1.251493 2 Cl pz
141 -0.608045 2 Cl pz 28 0.468869 1 Ce pz
132 0.293500 2 Cl pz 94 -0.258627 1 Ce fxxz
99 -0.236686 1 Ce fyyz 101 -0.236696 1 Ce fzzz
Vector 139 Occ=0.000000D+00 E= 2.660810D+01
MO Center= 2.0D+00, 1.2D-08, 2.3D-08, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.496910 2 Cl px 126 3.508376 2 Cl px
133 -2.608971 2 Cl px 136 1.567281 2 Cl px
5 -1.446534 1 Ce s 4 1.060966 1 Ce s
50 -0.901442 1 Ce dxx 102 0.807247 1 Ce gxxxx
32 0.594566 1 Ce dxx 20 0.579283 1 Ce px
Vector 140 Occ=0.000000D+00 E= 6.306790D+01
MO Center= -6.0D-01, 2.7D-09, -1.0D-06, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.780113 1 Ce pz 16 7.735891 1 Ce pz
19 7.665582 1 Ce pz 74 -7.208912 1 Ce fxxz
79 -7.209063 1 Ce fyyz 81 -7.208988 1 Ce fzzz
25 4.543637 1 Ce pz 84 -4.484201 1 Ce fxxz
89 -4.483792 1 Ce fyyz 91 -4.483842 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.308486D+01
MO Center= -6.0D-01, -1.4D-06, -6.5D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.781835 1 Ce py 15 7.730187 1 Ce py
18 7.670888 1 Ce py 73 -7.212189 1 Ce fxxy
78 -7.212312 1 Ce fyyy 80 -7.212234 1 Ce fyzz
24 4.543709 1 Ce py 83 -4.484508 1 Ce fxxy
88 -4.484116 1 Ce fyyy 90 -4.484176 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.309361D+01
MO Center= -6.0D-01, 1.3D-06, 9.4D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.883886 1 Ce px 14 7.755598 1 Ce px
17 7.632034 1 Ce px 72 -7.255683 1 Ce fxxx
75 -7.258291 1 Ce fxyy 77 -7.258186 1 Ce fxzz
23 4.609778 1 Ce px 82 -4.608292 1 Ce fxxx
85 -4.602422 1 Ce fxyy 87 -4.602498 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.710179D+01
MO Center= -6.0D-01, 3.9D-08, 7.1D-08, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.314207 1 Ce s 4 -33.971332 1 Ce s
3 24.279538 1 Ce s 32 -12.936438 1 Ce dxx
35 -12.930203 1 Ce dyy 37 -12.930203 1 Ce dzz
2 -11.015659 1 Ce s 6 3.097190 1 Ce s
7 2.620589 1 Ce s 8 -2.315425 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.339866D+02
MO Center= -6.0D-01, 1.5D-08, 1.3D-08, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.966989 1 Ce s 5 9.588240 1 Ce s
4 -9.221419 1 Ce s 2 -6.663943 1 Ce s
32 -2.877415 1 Ce dxx 35 -2.876387 1 Ce dyy
37 -2.876374 1 Ce dzz 1 1.211804 1 Ce s
8 -0.847597 1 Ce s 7 0.448928 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.664913D+02
MO Center= -6.0D-01, 1.8D-07, 9.8D-11, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.789722 1 Ce py 63 25.915400 1 Ce fxxy
68 25.915406 1 Ce fyyy 70 25.915268 1 Ce fyzz
18 -21.863739 1 Ce py 73 15.386746 1 Ce fxxy
78 15.386875 1 Ce fyyy 80 15.386995 1 Ce fyzz
21 -10.447880 1 Ce py 83 4.042551 1 Ce fxxy
Vector 146 Occ=0.000000D+00 E= 1.665077D+02
MO Center= -6.0D-01, -2.1D-10, -6.2D-07, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.787743 1 Ce pz 64 25.914486 1 Ce fxxz
69 25.914465 1 Ce fyyz 71 25.914468 1 Ce fzzz
19 -21.864859 1 Ce pz 74 15.388131 1 Ce fxxz
79 15.388278 1 Ce fyyz 81 15.388282 1 Ce fzzz
22 -10.449880 1 Ce pz 84 4.043626 1 Ce fxxz
Vector 147 Occ=0.000000D+00 E= 1.665145D+02
MO Center= -6.0D-01, -1.9D-07, 6.2D-07, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.778320 1 Ce px 62 25.916414 1 Ce fxxx
65 25.915899 1 Ce fxyy 67 25.915788 1 Ce fxzz
17 -21.847322 1 Ce px 72 15.417573 1 Ce fxxx
75 15.419539 1 Ce fxyy 77 15.419641 1 Ce fxzz
20 -10.513005 1 Ce px 82 4.119264 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.212709D+02
MO Center= 2.1D+00, 3.1D-11, 9.5D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978252 2 Cl s 119 -1.762203 2 Cl s
117 -1.555282 2 Cl s 121 1.125365 2 Cl s
122 0.928680 2 Cl s 120 0.790147 2 Cl s
142 -0.607973 2 Cl dxx 145 -0.607375 2 Cl dyy
147 -0.607375 2 Cl dzz 148 -0.402059 2 Cl dxx
Vector 149 Occ=0.000000D+00 E= 2.545441D+02
MO Center= -6.0D-01, -5.7D-09, -9.0D-09, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.301058 1 Ce s 3 22.804736 1 Ce s
4 -21.693547 1 Ce s 2 -12.500148 1 Ce s
32 -7.246839 1 Ce dxx 35 -7.243701 1 Ce dyy
37 -7.243684 1 Ce dzz 8 -1.788059 1 Ce s
7 1.246220 1 Ce s 50 0.989627 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.632220D+02
MO Center= -6.0D-01, -7.7D-10, -1.2D-09, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.760047 1 Ce s 5 19.074503 1 Ce s
4 -18.160793 1 Ce s 2 -17.881246 1 Ce s
32 -5.681044 1 Ce dxx 35 -5.678590 1 Ce dyy
37 -5.678603 1 Ce dzz 1 1.916198 1 Ce s
8 -1.759162 1 Ce s 50 0.913573 1 Ce dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 9 8 14
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.791
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 12 11 10 15 16 17 18 19 20
overlap 1.000 0.791 1.000 1.000 1.000 0.994 1.000 1.000 0.995 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 41 42 23 24 25 26 27 28
overlap 0.999 0.997 0.956 0.918 0.996 0.999 0.996 0.993 0.968 0.996
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 30 31 32 36 37 33 40 39 34
overlap 0.995 0.982 0.959 0.958 0.999 0.844 0.879 0.746 0.668 0.848
alpha 41 42 43 44 45 46 47 48 49 50
beta 35 38 45 43 44 46 47 48 49 51
overlap 0.977 0.981 0.955 0.999 0.995 0.998 0.996 0.999 0.997 0.998
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 55 53 54 56 57 58 59 61
overlap 0.994 0.998 0.968 0.999 0.967 0.999 0.999 0.991 0.995 0.949
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 62 63 64 65 66 67 68 70 69
overlap 0.995 1.000 1.000 0.999 0.998 1.000 0.998 0.998 0.992 0.998
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 75 78 77 80 79
overlap 1.000 1.000 0.986 0.999 1.000 1.000 0.987 0.999 0.999 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 84 83 85 86 87 88 89 90
overlap 0.999 0.998 1.000 0.998 0.999 1.000 1.000 1.000 1.000 0.999
alpha 91 92 93 94 95 96 97 98 99 100
beta 93 94 92 91 96 95 97 98 99 100
overlap 0.976 0.999 0.999 1.000 0.998 0.977 0.999 1.000 1.000 0.999
alpha 101 102 103 104 105 106 107 108 109 110
beta 102 101 103 104 105 106 110 107 108 109
overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.852 0.867
alpha 111 112 113 114 115 116 117 118 119 120
beta 112 111 113 114 115 119 121 116 118 117
overlap 0.983 0.998 0.999 0.999 1.000 0.859 0.977 1.000 0.996 0.973
alpha 121 122 123 124 125 126 127 128 129 130
beta 120 122 123 124 125 126 129 127 128 130
overlap 0.859 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 137 139 140
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 146 145 147 148 149 150
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha
beta
overlap
--------------------------
Expectation value of S2:
--------------------------
= 2.0014 (Exact = 2.0000)
center of mass
--------------
x = -0.13459388 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 710.869557092514 0.000000000000
0.000000000000 0.000000000000 710.869557092514
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -24.000000 -22.000000 47.000000
1 1 0 0 -3.551067 -16.458524 -19.084860 31.992317
1 0 1 0 0.000091 0.000106 -0.000015 0.000000
1 0 0 1 0.000245 0.000286 -0.000041 0.000000
2 2 0 0 -29.556798 -165.672579 -161.383572 297.499354
2 1 1 0 -0.000138 -0.000254 0.000116 0.000000
2 1 0 1 -0.000926 -0.001200 0.000274 0.000000
2 0 2 0 -25.905132 -13.651414 -12.253718 0.000000
2 0 1 1 -0.000784 -0.000898 0.000114 0.000000
2 0 0 2 -25.646677 -13.350136 -12.296542 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 46
Alpha electrons : 24
Beta electrons : 22
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
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.
--- ---------- --------- --------- ---------
Ce 1.85 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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=m06-2x formula=Ce1Cl1 charge=1 mult=3
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -1.142583 0.000000 0.000000 -0.025310 -0.000002 -0.000003
2 Cl 3.898224 0.000000 0.000000 0.025310 0.000002 0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 3.15 |
----------------------------------------
| WALL | 0.02 | 3.68 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -934.89991191 0.0D+00 0.02531 0.02531 0.00000 0.00000 192.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.66748 0.02531
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 46
Alpha electrons : 24
Beta electrons : 22
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
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.
--- ---------- --------- --------- ---------
Ce 1.85 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89988E-08
Largest S eigenvalue : 9.90871E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.90D-08 1.44D-06 9.91D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Time after variat. SCF: 194.3
Time prior to 1st pass: 194.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62215260
Stack Space remaining (MW): 62.26 62257884
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -934.9014518142 -1.04D+03 1.71D-04 9.09D-04 197.0
1.55D-04 9.14D-04
d= 0,ls=0.0,diis 2 -934.9015568937 -1.05D-04 5.49D-05 1.37D-05 199.5
4.33D-05 1.32D-05
d= 0,ls=0.0,diis 3 -934.9015641341 -7.24D-06 1.46D-05 3.89D-06 202.0
1.16D-05 3.88D-06
d= 0,ls=0.0,diis 4 -934.9015661330 -2.00D-06 1.44D-05 5.31D-07 204.6
6.49D-06 4.74D-07
d= 0,ls=0.0,diis 5 -934.9015664718 -3.39D-07 1.01D-05 1.48D-07 207.0
3.14D-06 1.26D-07
d= 0,ls=0.0,diis 6 -934.9015665997 -1.28D-07 1.14D-05 3.52D-08 209.7
9.41D-07 2.24D-08
d= 0,ls=0.0,diis 7 -934.9015666802 -8.04D-08 8.38D-06 3.18D-08 212.1
6.62D-07 2.29D-08
Total DFT energy = -934.901566680181
One electron energy = -1649.233146461540
Coulomb energy = 670.024697541773
Exchange-Corr. energy = -58.377755722576
Nuclear repulsion energy = 102.684637962161
Numeric. integr. density = 45.999999067880
Total iterative time = 17.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027621D+02
MO Center= 2.0D+00, -2.0D-11, -4.8D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653968 2 Cl s 117 0.411440 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.139820D+01
MO Center= -5.9D-01, -1.2D-07, -4.0D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.109628 1 Ce s 4 1.032811 1 Ce s
3 -0.592449 1 Ce s 2 0.212399 1 Ce s
6 -0.208840 1 Ce s 7 -0.120003 1 Ce s
8 0.057306 1 Ce s 43 -0.038816 1 Ce dzz
38 -0.038209 1 Ce dxx 41 -0.036913 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.904334D+00
MO Center= 2.0D+00, -1.0D-08, -2.9D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.616007 2 Cl s 119 0.498282 2 Cl s
118 -0.327496 2 Cl s 117 -0.121966 2 Cl s
121 0.025273 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.328549D+00
MO Center= -5.9D-01, -1.0D-09, -8.1D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.633350 1 Ce pz 13 0.315379 1 Ce pz
19 -0.155793 1 Ce pz
Vector 5 Occ=1.000000D+00 E=-8.325922D+00
MO Center= -5.8D-01, -1.0D-06, 7.7D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.635346 1 Ce px 11 0.315598 1 Ce px
17 -0.153370 1 Ce px
Vector 6 Occ=1.000000D+00 E=-8.313740D+00
MO Center= -5.9D-01, 9.8D-07, 3.8D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.637059 1 Ce py 12 0.315821 1 Ce py
18 -0.150726 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.625455D+00
MO Center= 2.0D+00, -1.4D-08, -2.6D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238741 2 Cl px 126 0.335718 2 Cl px
133 0.045189 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.624762D+00
MO Center= 2.0D+00, -7.3D-10, 4.8D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238738 2 Cl pz 128 0.335669 2 Cl pz
135 0.045326 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.624698D+00
MO Center= 2.0D+00, 2.1D-08, -1.7D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238738 2 Cl py 127 0.335668 2 Cl py
134 0.045324 2 Cl py
Vector 10 Occ=1.000000D+00 E=-4.458260D+00
MO Center= -5.9D-01, 4.8D-08, -2.7D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.556630 1 Ce dzz 43 0.390457 1 Ce dzz
35 -0.314023 1 Ce dyy 32 -0.234609 1 Ce dxx
41 -0.223159 1 Ce dyy 38 -0.168026 1 Ce dxx
49 0.156882 1 Ce dzz 47 -0.092599 1 Ce dyy
44 -0.068336 1 Ce dxx
Vector 11 Occ=1.000000D+00 E=-4.447765D+00
MO Center= -5.8D-01, -4.6D-06, -1.7D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.962109 1 Ce dxy 39 0.677214 1 Ce dxy
45 0.278638 1 Ce dxy
Vector 12 Occ=1.000000D+00 E=-4.446178D+00
MO Center= -5.9D-01, 4.2D-06, 2.2D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.503883 1 Ce dxx 35 -0.455869 1 Ce dyy
38 0.354470 1 Ce dxx 41 -0.321194 1 Ce dyy
44 0.143536 1 Ce dxx 47 -0.131812 1 Ce dyy
37 -0.045108 1 Ce dzz 43 -0.032786 1 Ce dzz
Vector 13 Occ=1.000000D+00 E=-4.436515D+00
MO Center= -5.9D-01, 1.3D-06, 5.5D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963590 1 Ce dyz 42 0.679411 1 Ce dyz
48 0.271677 1 Ce dyz
Vector 14 Occ=1.000000D+00 E=-4.432660D+00
MO Center= -5.8D-01, -1.1D-06, -6.2D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.965087 1 Ce dxz 40 0.681036 1 Ce dxz
46 0.267415 1 Ce dxz
Vector 15 Occ=1.000000D+00 E=-1.822341D+00
MO Center= -5.9D-01, 8.0D-06, 1.4D-05, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.768920 1 Ce s 4 -0.567625 1 Ce s
8 -0.372176 1 Ce s 3 0.293744 1 Ce s
44 -0.190295 1 Ce dxx 49 -0.191117 1 Ce dzz
47 -0.190004 1 Ce dyy 55 -0.175878 1 Ce dzz
50 -0.163375 1 Ce dxx 53 -0.163597 1 Ce dyy
Vector 16 Occ=1.000000D+00 E=-1.108320D+00
MO Center= -2.6D-01, 6.7D-06, 3.2D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.581060 1 Ce px 20 0.428407 1 Ce px
14 0.350778 1 Ce px 121 0.217534 2 Cl s
11 0.137554 1 Ce px 120 -0.129588 2 Cl s
122 0.078412 2 Cl s 26 0.074970 1 Ce px
119 -0.067857 2 Cl s 92 0.046833 1 Ce fxxx
Vector 17 Occ=1.000000D+00 E=-1.096311D+00
MO Center= -5.9D-01, 4.8D-06, -2.8D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.644699 1 Ce pz 22 0.469744 1 Ce pz
16 0.382041 1 Ce pz 13 0.149707 1 Ce pz
28 0.074883 1 Ce pz 101 0.045821 1 Ce fzzz
99 0.042125 1 Ce fyyz 19 -0.038897 1 Ce pz
94 0.036744 1 Ce fxxz 74 -0.034806 1 Ce fxxz
Vector 18 Occ=1.000000D+00 E=-1.089238D+00
MO Center= -5.9D-01, -6.0D-06, 3.7D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.641398 1 Ce py 21 0.454449 1 Ce py
15 0.382619 1 Ce py 12 0.150245 1 Ce py
27 0.072970 1 Ce py 98 0.046614 1 Ce fyyy
100 0.045698 1 Ce fyzz 93 0.045146 1 Ce fxxy
18 -0.032996 1 Ce py 80 -0.032154 1 Ce fyzz
Vector 19 Occ=1.000000D+00 E=-9.775025D-01
MO Center= 1.7D+00, -1.3D-07, 2.2D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.628263 2 Cl s 120 -0.377625 2 Cl s
122 0.296743 2 Cl s 23 -0.265609 1 Ce px
119 -0.196984 2 Cl s 20 -0.181671 1 Ce px
14 -0.150979 1 Ce px 118 0.100182 2 Cl s
148 0.072530 2 Cl dxx 151 0.068627 2 Cl dyy
Vector 20 Occ=1.000000D+00 E=-5.152083D-01
MO Center= 1.8D+00, -2.5D-05, -6.2D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.524790 2 Cl px 123 -0.325213 2 Cl px
139 0.291125 2 Cl px 133 0.242940 2 Cl px
23 0.164402 1 Ce px 26 -0.145646 1 Ce px
56 -0.135503 1 Ce dxx 95 0.119959 1 Ce fxyy
97 0.116515 1 Ce fxzz 9 -0.106907 1 Ce s
Vector 21 Occ=1.000000D+00 E=-4.990755D-01
MO Center= 1.9D+00, 3.2D-06, 2.6D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.538338 2 Cl pz 141 0.365344 2 Cl pz
125 -0.327456 2 Cl pz 135 0.243097 2 Cl pz
58 0.141028 1 Ce dxz 52 0.107303 1 Ce dxz
25 -0.081997 1 Ce pz 128 -0.081980 2 Cl pz
94 0.078134 1 Ce fxxz 28 0.075751 1 Ce pz
Vector 22 Occ=1.000000D+00 E=-4.989824D-01
MO Center= 1.9D+00, 1.4D-05, 8.4D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.537525 2 Cl py 140 0.365569 2 Cl py
124 -0.327069 2 Cl py 134 0.242846 2 Cl py
57 0.132798 1 Ce dxy 63 0.119410 1 Ce fxxy
51 0.093840 1 Ce dxy 93 0.092164 1 Ce fxxy
73 0.087851 1 Ce fxxy 24 -0.081967 1 Ce py
Vector 23 Occ=1.000000D+00 E=-4.207857D-01
MO Center= -6.0D-01, -1.2D-04, 1.6D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.950351 1 Ce fyyz 79 0.662616 1 Ce fyyz
64 0.590406 1 Ce fxxz 89 0.567815 1 Ce fyyz
71 -0.514278 1 Ce fzzz 74 0.408448 1 Ce fxxz
81 -0.361338 1 Ce fzzz 84 0.348176 1 Ce fxxz
91 -0.307184 1 Ce fzzz 99 0.304979 1 Ce fyyz
Vector 24 Occ=1.000000D+00 E=-4.079774D-01
MO Center= -7.0D-01, 6.0D-05, -2.8D-04, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.205934 1 Ce fxxy 73 0.848750 1 Ce fxxy
83 0.722015 1 Ce fxxy 93 0.394304 1 Ce fxxy
68 -0.383914 1 Ce fyyy 78 -0.271351 1 Ce fyyy
51 -0.236357 1 Ce dxy 88 -0.232376 1 Ce fyyy
57 -0.205097 1 Ce dxy 98 -0.130039 1 Ce fyyy
Vector 25 Occ=0.000000D+00 E=-2.293419D-01
MO Center= -1.0D+00, 8.6D-05, 8.2D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.370576 1 Ce s 26 -0.404870 1 Ce px
56 -0.343149 1 Ce dxx 50 -0.303827 1 Ce dxx
8 -0.273217 1 Ce s 10 0.255841 1 Ce s
5 0.216017 1 Ce s 95 0.208703 1 Ce fxyy
129 -0.204893 2 Cl s 97 0.198443 1 Ce fxzz
Vector 26 Occ=0.000000D+00 E=-1.921255D-01
MO Center= -6.1D-01, 3.3D-04, 8.1D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.102424 1 Ce dyz 54 0.958782 1 Ce dyz
36 -0.257759 1 Ce dyz 42 -0.160920 1 Ce dyz
48 0.126678 1 Ce dyz 115 -0.118770 1 Ce gyzzz
106 -0.117865 1 Ce gxxyz 113 -0.113667 1 Ce gyyyz
96 -0.068501 1 Ce fxyz 66 -0.035916 1 Ce fxyz
Vector 27 Occ=0.000000D+00 E=-1.916223D-01
MO Center= -6.1D-01, 1.8D-04, 2.1D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.564377 1 Ce dzz 59 0.525719 1 Ce dyy
55 -0.484897 1 Ce dzz 53 0.459103 1 Ce dyy
37 0.130489 1 Ce dzz 35 -0.128130 1 Ce dyy
43 0.081200 1 Ce dzz 41 -0.077829 1 Ce dyy
107 0.069282 1 Ce gxxzz 49 -0.067043 1 Ce dzz
Vector 28 Occ=0.000000D+00 E=-1.820804D-01
MO Center= -1.0D+00, -2.3D-04, -1.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.976212 1 Ce dxz 52 0.805022 1 Ce dxz
31 -0.463404 1 Ce pz 28 -0.406719 1 Ce pz
99 0.249540 1 Ce fyyz 34 -0.222283 1 Ce dxz
141 -0.199006 2 Cl pz 101 0.192557 1 Ce fzzz
94 0.157316 1 Ce fxxz 132 0.150295 2 Cl pz
Vector 29 Occ=0.000000D+00 E=-1.766403D-01
MO Center= -9.5D-01, -5.5D-04, -2.6D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.914054 1 Ce dxy 51 0.729116 1 Ce dxy
30 -0.524588 1 Ce py 27 -0.282202 1 Ce py
63 0.263523 1 Ce fxxy 83 0.215989 1 Ce fxxy
33 -0.210162 1 Ce dxy 73 0.194165 1 Ce fxxy
93 0.193329 1 Ce fxxy 140 -0.191906 2 Cl py
Vector 30 Occ=0.000000D+00 E=-1.718478D-01
MO Center= -1.7D+00, 1.1D-04, 3.0D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.029825 1 Ce px 129 -0.813329 2 Cl s
9 0.803052 1 Ce s 122 0.588343 2 Cl s
56 -0.524213 1 Ce dxx 50 -0.372047 1 Ce dxx
130 0.235807 2 Cl px 26 0.207455 1 Ce px
139 -0.183036 2 Cl px 53 0.167405 1 Ce dyy
Vector 31 Occ=0.000000D+00 E=-1.395031D-01
MO Center= -3.3D-01, 8.3D-05, -4.6D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.968184 1 Ce pz 58 0.493683 1 Ce dxz
52 0.423061 1 Ce dxz 28 0.354689 1 Ce pz
94 -0.241600 1 Ce fxxz 25 -0.225433 1 Ce pz
141 -0.189789 2 Cl pz 101 -0.166491 1 Ce fzzz
138 -0.137684 2 Cl pz 34 -0.127794 1 Ce dxz
Vector 32 Occ=0.000000D+00 E=-1.362748D-01
MO Center= -2.6D-01, 2.5D-04, 1.7D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.976437 1 Ce py 57 0.550186 1 Ce dxy
51 0.441944 1 Ce dxy 140 -0.198690 2 Cl py
24 -0.156590 1 Ce py 63 0.154272 1 Ce fxxy
137 -0.148737 2 Cl py 27 0.136728 1 Ce py
33 -0.134550 1 Ce dxy 73 0.103252 1 Ce fxxy
Vector 33 Occ=0.000000D+00 E=-8.325708D-02
MO Center= 6.6D-01, -1.3D-04, 5.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.682286 1 Ce s 29 1.327610 1 Ce px
9 -1.201322 1 Ce s 129 -0.882595 2 Cl s
56 0.678408 1 Ce dxx 122 -0.490884 2 Cl s
50 0.392053 1 Ce dxx 26 -0.389615 1 Ce px
97 0.321606 1 Ce fxzz 130 0.322156 2 Cl px
Vector 34 Occ=0.000000D+00 E=-7.012678D-02
MO Center= -1.9D+00, 4.8D-05, -1.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.625010 1 Ce s 10 -2.492094 1 Ce s
26 -1.126069 1 Ce px 59 -0.951769 1 Ce dyy
61 -0.939890 1 Ce dzz 29 0.760244 1 Ce px
122 -0.625479 2 Cl s 97 0.617766 1 Ce fxzz
95 0.577928 1 Ce fxyy 8 -0.560506 1 Ce s
Vector 35 Occ=0.000000D+00 E=-3.264849D-02
MO Center= -5.7D-01, -9.8D-05, -1.8D-04, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.782348 1 Ce fxyz 76 1.291686 1 Ce fxyz
86 1.229272 1 Ce fxyz 96 1.220183 1 Ce fxyz
60 0.047151 1 Ce dyz 152 0.041932 2 Cl dyz
106 -0.040545 1 Ce gxxyz
Vector 36 Occ=0.000000D+00 E=-2.820691D-02
MO Center= -4.1D-01, 2.4D-05, 1.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.982378 1 Ce fxxz 69 -0.729917 1 Ce fyyz
74 0.700503 1 Ce fxxz 84 0.673140 1 Ce fxxz
94 0.609197 1 Ce fxxz 79 -0.531740 1 Ce fyyz
99 -0.523750 1 Ce fyyz 89 -0.512694 1 Ce fyyz
9 -0.386229 1 Ce s 132 -0.287458 2 Cl pz
Vector 37 Occ=0.000000D+00 E=-2.742189D-02
MO Center= -3.6D-02, -7.7D-05, -1.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.116983 1 Ce s 129 -1.719743 2 Cl s
26 -1.645384 1 Ce px 130 1.296188 2 Cl px
29 1.157103 1 Ce px 67 -0.920672 1 Ce fxzz
122 0.860694 2 Cl s 92 0.854115 1 Ce fxxx
95 0.743260 1 Ce fxyy 77 -0.626000 1 Ce fxzz
Vector 38 Occ=0.000000D+00 E=-1.944426D-02
MO Center= -5.7D-01, -8.5D-04, 2.1D-05, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.124166 1 Ce fyzz 80 0.784231 1 Ce fyzz
90 0.783039 1 Ce fyzz 100 0.751829 1 Ce fyzz
68 -0.295558 1 Ce fyyy 63 -0.238680 1 Ce fxxy
98 -0.239079 1 Ce fyyy 78 -0.216539 1 Ce fyyy
88 -0.212498 1 Ce fyyy 93 -0.190949 1 Ce fxxy
Vector 39 Occ=0.000000D+00 E=-1.831090D-02
MO Center= -2.8D-01, 5.8D-04, -8.2D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.950643 1 Ce s 129 -1.193070 2 Cl s
65 -1.023799 1 Ce fxyy 26 -0.934894 1 Ce px
130 0.934323 2 Cl px 97 0.753856 1 Ce fxzz
75 -0.716182 1 Ce fxyy 29 0.709836 1 Ce px
122 0.688869 2 Cl s 85 -0.682220 1 Ce fxyy
Vector 40 Occ=0.000000D+00 E=-7.172573D-03
MO Center= 2.3D+00, -9.5D-05, 2.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.834051 2 Cl py 140 -0.812767 2 Cl py
30 -0.608934 1 Ce py 27 -0.519673 1 Ce py
98 0.253912 1 Ce fyyy 93 0.252463 1 Ce fxxy
51 -0.174732 1 Ce dxy 100 0.173434 1 Ce fyzz
57 -0.158410 1 Ce dxy 134 -0.094915 2 Cl py
Vector 41 Occ=0.000000D+00 E=-6.941838D-03
MO Center= 2.2D+00, 8.4D-07, 4.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.805003 2 Cl pz 141 -0.811117 2 Cl pz
28 -0.709155 1 Ce pz 31 -0.566150 1 Ce pz
94 0.443541 1 Ce fxxz 101 0.307980 1 Ce fzzz
99 0.223168 1 Ce fyyz 84 0.193678 1 Ce fxxz
64 0.187672 1 Ce fxxz 52 -0.168377 1 Ce dxz
Vector 42 Occ=0.000000D+00 E= 4.869670D-04
MO Center= 1.7D+00, 2.6D-04, 3.8D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.827835 2 Cl s 9 3.769739 1 Ce s
122 2.007641 2 Cl s 29 1.946738 1 Ce px
26 -0.943369 1 Ce px 59 -0.947418 1 Ce dyy
61 -0.942002 1 Ce dzz 139 0.708560 2 Cl px
10 0.638256 1 Ce s 92 0.502028 1 Ce fxxx
Vector 43 Occ=0.000000D+00 E= 3.738247D-02
MO Center= 1.5D+00, 1.0D-04, 4.9D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.883885 2 Cl s 9 -3.015864 1 Ce s
122 -2.698371 2 Cl s 130 -2.637109 2 Cl px
29 -1.388158 1 Ce px 26 -0.921644 1 Ce px
139 0.694724 2 Cl px 10 -0.665561 1 Ce s
121 0.557440 2 Cl s 92 0.518916 1 Ce fxxx
Vector 44 Occ=0.000000D+00 E= 5.327311D-02
MO Center= -8.0D-01, 1.3D-05, 4.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.648381 1 Ce pz 94 -4.425780 1 Ce fxxz
99 -4.428627 1 Ce fyyz 101 -4.430312 1 Ce fzzz
25 -2.761403 1 Ce pz 31 -1.548871 1 Ce pz
84 -0.648593 1 Ce fxxz 91 -0.632381 1 Ce fzzz
89 -0.626665 1 Ce fyyz 132 0.403193 2 Cl pz
Vector 45 Occ=0.000000D+00 E= 5.403676D-02
MO Center= -7.7D-01, 5.8D-05, 8.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.649267 1 Ce py 98 -4.439005 1 Ce fyyy
100 -4.434100 1 Ce fyzz 93 -4.406564 1 Ce fxxy
24 -2.745554 1 Ce py 30 -1.512148 1 Ce py
83 -0.657557 1 Ce fxxy 90 -0.660135 1 Ce fyzz
88 -0.640494 1 Ce fyyy 131 0.363569 2 Cl py
Vector 46 Occ=0.000000D+00 E= 8.193234D-02
MO Center= -1.2D+00, 4.1D-05, 6.9D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.195010 1 Ce s 56 -5.148202 1 Ce dxx
59 -4.945925 1 Ce dyy 61 -4.950538 1 Ce dzz
10 -3.866386 1 Ce s 8 -1.736006 1 Ce s
26 1.674254 1 Ce px 130 1.131451 2 Cl px
50 -1.105979 1 Ce dxx 53 -1.108474 1 Ce dyy
Vector 47 Occ=0.000000D+00 E= 1.288538D-01
MO Center= 3.4D-01, -8.3D-06, -1.1D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.328632 1 Ce px 92 -5.043707 1 Ce fxxx
95 -4.983819 1 Ce fxyy 97 -4.970260 1 Ce fxzz
23 -3.300223 1 Ce px 129 -1.188195 2 Cl s
139 0.868294 2 Cl px 87 -0.711867 1 Ce fxzz
85 -0.702971 1 Ce fxyy 56 0.692999 1 Ce dxx
Vector 48 Occ=0.000000D+00 E= 1.798980D-01
MO Center= -5.4D-01, -4.6D-05, -3.4D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.069423 1 Ce dyz 113 -1.260070 1 Ce gyyyz
115 -1.257353 1 Ce gyzzz 106 -1.207631 1 Ce gxxyz
48 -0.651692 1 Ce dyz 42 0.332405 1 Ce dyz
36 0.249997 1 Ce dyz 54 -0.147348 1 Ce dyz
152 0.127539 2 Cl dyz 66 -0.046826 1 Ce fxyz
Vector 49 Occ=0.000000D+00 E= 1.848557D-01
MO Center= -5.4D-01, -3.3D-05, 2.2D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.086918 1 Ce dzz 59 -0.987411 1 Ce dyy
116 -0.646012 1 Ce gzzzz 112 0.626190 1 Ce gyyyy
107 -0.613478 1 Ce gxxzz 105 0.590711 1 Ce gxxyy
49 -0.327253 1 Ce dzz 47 0.323932 1 Ce dyy
43 0.167494 1 Ce dzz 41 -0.162510 1 Ce dyy
Vector 50 Occ=0.000000D+00 E= 2.290364D-01
MO Center= -4.0D-01, 3.8D-05, 5.2D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.441500 1 Ce dxz 111 -1.232302 1 Ce gxzzz
109 -1.225868 1 Ce gxyyz 104 -1.168684 1 Ce gxxxz
28 -0.783234 1 Ce pz 46 -0.630573 1 Ce dxz
31 0.402524 1 Ce pz 101 0.398217 1 Ce fzzz
132 -0.387741 2 Cl pz 99 0.384736 1 Ce fyyz
Vector 51 Occ=0.000000D+00 E= 2.396867D-01
MO Center= -4.4D-01, 2.0D-04, 1.6D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.434013 1 Ce dxy 110 -1.220092 1 Ce gxyzz
108 -1.204371 1 Ce gxyyy 103 -1.142160 1 Ce gxxxy
27 -0.753523 1 Ce py 45 -0.616435 1 Ce dxy
30 0.392588 1 Ce py 98 0.391412 1 Ce fyyy
100 0.372182 1 Ce fyzz 131 -0.367417 2 Cl py
Vector 52 Occ=0.000000D+00 E= 2.858882D-01
MO Center= -6.9D-01, 1.3D-04, -1.9D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.890162 1 Ce px 9 5.868034 1 Ce s
129 -3.731911 2 Cl s 23 -3.081463 1 Ce px
122 -2.984491 2 Cl s 92 -2.220595 1 Ce fxxx
95 -2.215926 1 Ce fxyy 97 -2.192024 1 Ce fxzz
56 1.927834 1 Ce dxx 59 -1.882135 1 Ce dyy
Vector 53 Occ=0.000000D+00 E= 3.325074D-01
MO Center= 6.1D-01, 6.1D-04, -8.7D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.783754 1 Ce fxxy 27 -2.223241 1 Ce py
149 -0.899711 2 Cl dxy 100 0.777021 1 Ce fyzz
98 0.597576 1 Ce fyyy 63 -0.460518 1 Ce fxxy
24 0.356312 1 Ce py 90 0.289117 1 Ce fyzz
88 0.283815 1 Ce fyyy 57 -0.274038 1 Ce dxy
Vector 54 Occ=0.000000D+00 E= 3.395478D-01
MO Center= 2.5D+00, -1.0D-03, 2.6D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.977199 1 Ce s 122 2.630907 2 Cl s
139 -2.587566 2 Cl px 130 2.173289 2 Cl px
26 2.124819 1 Ce px 92 -1.797445 1 Ce fxxx
129 -1.617237 2 Cl s 56 -0.917202 1 Ce dxx
95 -0.858713 1 Ce fxyy 121 -0.827966 2 Cl s
Vector 55 Occ=0.000000D+00 E= 3.463103D-01
MO Center= 6.4D-01, -4.1D-05, -3.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.507678 1 Ce fxxz 28 -1.978878 1 Ce pz
99 1.087235 1 Ce fyyz 150 -0.930288 2 Cl dxz
64 -0.535826 1 Ce fxxz 101 0.386330 1 Ce fzzz
58 -0.364637 1 Ce dxz 25 0.333477 1 Ce pz
104 0.333369 1 Ce gxxxz 91 0.284088 1 Ce fzzz
Vector 56 Occ=0.000000D+00 E= 3.699755D-01
MO Center= 8.1D-01, 2.4D-05, 1.9D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.502303 1 Ce fxyz 152 1.104419 2 Cl dyz
66 -0.832015 1 Ce fxyz 86 -0.754076 1 Ce fxyz
76 -0.442532 1 Ce fxyz 106 0.339522 1 Ce gxxyz
60 -0.279994 1 Ce dyz 146 0.233161 2 Cl dyz
113 0.106939 1 Ce gyyyz 115 0.103493 1 Ce gyzzz
Vector 57 Occ=0.000000D+00 E= 3.712030D-01
MO Center= 8.5D-01, 4.3D-05, -3.5D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.278481 1 Ce fxyy 97 -1.176028 1 Ce fxzz
153 -0.567344 2 Cl dzz 151 0.550479 2 Cl dyy
65 -0.428391 1 Ce fxyy 67 0.411656 1 Ce fxzz
87 0.385455 1 Ce fxzz 85 -0.375397 1 Ce fxyy
75 -0.223321 1 Ce fxyy 77 0.212049 1 Ce fxzz
Vector 58 Occ=0.000000D+00 E= 3.873312D-01
MO Center= 2.0D+00, -8.4D-05, 3.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.249702 2 Cl pz 132 -1.430813 2 Cl pz
138 -1.096555 2 Cl pz 28 -0.563241 1 Ce pz
99 0.412593 1 Ce fyyz 31 0.372406 1 Ce pz
25 0.354948 1 Ce pz 104 -0.315192 1 Ce gxxxz
150 0.223599 2 Cl dxz 125 0.210560 2 Cl pz
Vector 59 Occ=0.000000D+00 E= 3.874737D-01
MO Center= 2.1D+00, 3.9D-06, -1.6D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.267525 2 Cl py 131 -1.449210 2 Cl py
137 -1.104264 2 Cl py 27 -0.594098 1 Ce py
30 0.379825 1 Ce py 24 0.353136 1 Ce py
103 -0.338714 1 Ce gxxxy 149 0.245056 2 Cl dxy
124 0.211394 2 Cl py 93 0.200955 1 Ce fxxy
Vector 60 Occ=0.000000D+00 E= 4.062980D-01
MO Center= -4.9D-01, 1.2D-04, 2.4D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.093920 1 Ce fyyz 101 -1.055420 1 Ce fzzz
28 0.718596 1 Ce pz 69 -0.643831 1 Ce fyyz
89 -0.551865 1 Ce fyyz 94 -0.541612 1 Ce fxxz
79 -0.338450 1 Ce fyyz 141 -0.312320 2 Cl pz
150 0.214407 2 Cl dxz 64 0.180780 1 Ce fxxz
Vector 61 Occ=0.000000D+00 E= 4.341388D-01
MO Center= -5.8D-01, -3.4D-05, -2.9D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.241279 1 Ce fyzz 98 -0.942651 1 Ce fyyy
70 -0.756781 1 Ce fyzz 90 -0.647621 1 Ce fyzz
80 -0.391872 1 Ce fyzz 27 0.314488 1 Ce py
68 0.234073 1 Ce fyyy 88 0.186928 1 Ce fyyy
93 -0.187655 1 Ce fxxy 78 0.123526 1 Ce fyyy
Vector 62 Occ=0.000000D+00 E= 4.346806D-01
MO Center= 2.1D+00, -1.3D-05, -2.8D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.732530 2 Cl s 129 -4.282651 2 Cl s
121 -3.603788 2 Cl s 26 3.224106 1 Ce px
148 -2.622690 2 Cl dxx 151 -2.089991 2 Cl dyy
153 -2.098441 2 Cl dzz 95 -1.552285 1 Ce fxyy
97 -1.552031 1 Ce fxzz 92 -1.517204 1 Ce fxxx
Vector 63 Occ=0.000000D+00 E= 4.810479D-01
MO Center= 5.6D-01, -4.4D-05, 7.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.019045 1 Ce fxyz 152 -1.076203 2 Cl dyz
66 -0.868442 1 Ce fxyz 86 -0.691336 1 Ce fxyz
76 -0.463977 1 Ce fxyz 106 -0.438572 1 Ce gxxyz
146 -0.251337 2 Cl dyz 60 0.222556 1 Ce dyz
48 -0.033352 1 Ce dyz 115 -0.025212 1 Ce gyzzz
Vector 64 Occ=0.000000D+00 E= 4.830429D-01
MO Center= 5.3D-01, 2.9D-05, -5.6D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.768652 1 Ce fxyy 97 -1.273632 1 Ce fxzz
151 -0.584431 2 Cl dyy 26 -0.531568 1 Ce px
153 0.476398 2 Cl dzz 67 0.451054 1 Ce fxzz
65 -0.443740 1 Ce fxyy 87 0.410501 1 Ce fxzz
85 -0.300368 1 Ce fxyy 92 0.276756 1 Ce fxxx
Vector 65 Occ=0.000000D+00 E= 5.373141D-01
MO Center= 5.8D-01, 7.1D-05, -3.2D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.194308 1 Ce px 9 -6.874612 1 Ce s
122 -5.688099 2 Cl s 92 -4.529453 1 Ce fxxx
97 -3.886695 1 Ce fxzz 95 -3.768809 1 Ce fxyy
56 2.515351 1 Ce dxx 59 2.334668 1 Ce dyy
61 2.323073 1 Ce dzz 121 2.201531 2 Cl s
Vector 66 Occ=0.000000D+00 E= 5.636599D-01
MO Center= -6.0D-01, 1.3D-06, 1.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.871406 1 Ce pz 99 -9.561761 1 Ce fyyz
101 -9.536878 1 Ce fzzz 94 -9.457107 1 Ce fxxz
84 -1.962735 1 Ce fxxz 89 -1.960137 1 Ce fyyz
91 -1.966915 1 Ce fzzz 25 -1.835600 1 Ce pz
22 1.218705 1 Ce pz 31 -0.938524 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 5.665143D-01
MO Center= -6.0D-01, 8.0D-06, 2.2D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.829851 1 Ce py 100 -9.551919 1 Ce fyzz
93 -9.483235 1 Ce fxxy 98 -9.507732 1 Ce fyyy
88 -1.984433 1 Ce fyyy 83 -1.971187 1 Ce fxxy
90 -1.962864 1 Ce fyzz 24 -1.796256 1 Ce py
21 1.216635 1 Ce py 30 -0.936726 1 Ce py
Vector 68 Occ=0.000000D+00 E= 5.816340D-01
MO Center= -1.4D+00, 1.6D-04, -7.2D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.541790 1 Ce px 9 9.488840 1 Ce s
92 -6.708244 1 Ce fxxx 97 -6.397492 1 Ce fxzz
95 -6.306501 1 Ce fxyy 59 -3.138579 1 Ce dyy
61 -3.123017 1 Ce dzz 56 -2.963519 1 Ce dxx
8 -1.605769 1 Ce s 85 -1.460404 1 Ce fxyy
Vector 69 Occ=0.000000D+00 E= 6.284570D-01
MO Center= 5.8D-01, -3.0D-04, -3.7D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.603808 1 Ce py 100 -1.722741 1 Ce fyzz
98 -1.668523 1 Ce fyyy 149 1.268797 2 Cl dxy
57 1.012260 1 Ce dxy 103 -1.002199 1 Ce gxxxy
93 0.975783 1 Ce fxxy 140 -0.899837 2 Cl py
24 -0.728253 1 Ce py 63 -0.399042 1 Ce fxxy
Vector 70 Occ=0.000000D+00 E= 6.376623D-01
MO Center= 4.9D-01, 5.9D-06, -4.8D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.106651 1 Ce pz 99 -1.531185 1 Ce fyyz
101 -1.403275 1 Ce fzzz 94 1.295184 1 Ce fxxz
150 1.236336 2 Cl dxz 58 0.971676 1 Ce dxz
104 -0.975979 1 Ce gxxxz 141 -0.876651 2 Cl pz
25 -0.646758 1 Ce pz 64 -0.469902 1 Ce fxxz
Vector 71 Occ=0.000000D+00 E= 6.775207D-01
MO Center= 1.5D-01, 1.1D-04, 2.5D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.853099 1 Ce px 95 -10.232292 1 Ce fxyy
97 -10.240741 1 Ce fxzz 92 -8.052957 1 Ce fxxx
23 -4.167022 1 Ce px 122 -2.916866 2 Cl s
56 2.532603 1 Ce dxx 82 -1.212095 1 Ce fxxx
129 -1.179231 2 Cl s 85 -0.907080 1 Ce fxyy
Vector 72 Occ=0.000000D+00 E= 8.374717D-01
MO Center= 6.1D-01, 1.9D-05, 5.3D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.805560 2 Cl s 23 3.022155 1 Ce px
121 -2.824920 2 Cl s 26 -2.745256 1 Ce px
139 -2.642016 2 Cl px 56 -2.358873 1 Ce dxx
151 -1.970753 2 Cl dyy 153 -1.969704 2 Cl dzz
92 -1.348630 1 Ce fxxx 95 1.229742 1 Ce fxyy
Vector 73 Occ=0.000000D+00 E= 1.144851D+00
MO Center= -5.8D-01, -4.7D-06, -2.7D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.259666 1 Ce gyyzz 116 -0.915413 1 Ce gzzzz
112 -0.657320 1 Ce gyyyy 105 -0.526355 1 Ce gxxyy
107 0.508438 1 Ce gxxzz 8 -0.331896 1 Ce s
55 0.210705 1 Ce dzz 7 -0.172932 1 Ce s
26 -0.146738 1 Ce px 53 0.117893 1 Ce dyy
Vector 74 Occ=0.000000D+00 E= 1.145022D+00
MO Center= -5.9D-01, -1.7D-06, -1.5D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 3.118154 1 Ce gyyyz 115 -2.794595 1 Ce gyzzz
106 0.237311 1 Ce gxxyz 54 -0.210634 1 Ce dyz
60 -0.041443 1 Ce dyz 48 0.026560 1 Ce dyz
Vector 75 Occ=0.000000D+00 E= 1.146991D+00
MO Center= -5.8D-01, 1.3D-05, 3.4D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.264118 1 Ce gxyyz 111 -2.100426 1 Ce gxzzz
104 0.091157 1 Ce gxxxz 52 -0.039607 1 Ce dxz
110 0.025489 1 Ce gxyzz
Vector 76 Occ=0.000000D+00 E= 1.150654D+00
MO Center= -5.8D-01, 2.8D-05, 3.7D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.298399 1 Ce gxyzz 108 -2.067310 1 Ce gxyyy
103 -0.039788 1 Ce gxxxy 100 0.038613 1 Ce fyzz
27 -0.037611 1 Ce py 109 -0.025520 1 Ce gxyyz
Vector 77 Occ=0.000000D+00 E= 1.156786D+00
MO Center= -5.4D-01, -4.0D-05, -6.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.429039 1 Ce gxxyy 107 -3.439669 1 Ce gxxzz
114 0.714622 1 Ce gyyzz 112 -0.542681 1 Ce gyyyy
116 0.282663 1 Ce gzzzz 55 0.199098 1 Ce dzz
53 -0.150318 1 Ce dyy 153 0.068437 2 Cl dzz
95 0.067955 1 Ce fxyy 151 -0.064058 2 Cl dyy
Vector 78 Occ=0.000000D+00 E= 1.157507D+00
MO Center= -5.4D-01, -2.8D-05, -3.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.081871 1 Ce gxxyz 113 -0.742572 1 Ce gyyyz
115 -0.672676 1 Ce gyzzz 54 -0.511644 1 Ce dyz
152 -0.133335 2 Cl dyz 146 -0.106457 2 Cl dyz
96 0.105921 1 Ce fxyz 48 0.097454 1 Ce dyz
60 -0.079482 1 Ce dyz 36 0.037488 1 Ce dyz
Vector 79 Occ=0.000000D+00 E= 1.224618D+00
MO Center= -5.9D-01, -1.1D-04, -2.4D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.094220 1 Ce dyz 115 -5.892235 1 Ce gyzzz
113 -5.708053 1 Ce gyyyz 106 -5.261719 1 Ce gxxyz
60 1.331823 1 Ce dyz 48 -1.203949 1 Ce dyz
36 -0.571273 1 Ce dyz 42 0.206311 1 Ce dyz
152 -0.035604 2 Cl dyz 110 0.026454 1 Ce gxyzz
Vector 80 Occ=0.000000D+00 E= 1.225185D+00
MO Center= -3.0D-01, -2.2D-05, 2.3D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.600227 1 Ce gxyyy 110 3.503904 1 Ce gxyzz
103 -1.809614 1 Ce gxxxy 51 -1.483424 1 Ce dxy
27 -0.808394 1 Ce py 57 -0.643565 1 Ce dxy
100 0.475077 1 Ce fyzz 98 0.463959 1 Ce fyyy
149 -0.447419 2 Cl dxy 140 0.317688 2 Cl py
Vector 81 Occ=0.000000D+00 E= 1.226008D+00
MO Center= -3.2D-01, 1.2D-04, -3.9D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.032879 1 Ce gxyyz 111 3.895775 1 Ce gxzzz
52 -1.960873 1 Ce dxz 104 -1.371195 1 Ce gxxxz
28 -0.825444 1 Ce pz 58 -0.744451 1 Ce dxz
99 0.491272 1 Ce fyyz 101 0.477495 1 Ce fzzz
150 -0.433626 2 Cl dxz 46 0.356514 1 Ce dxz
Vector 82 Occ=0.000000D+00 E= 1.228572D+00
MO Center= -5.9D-01, -1.2D-05, -2.6D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.558626 1 Ce dyy 55 -3.557397 1 Ce dzz
112 -2.904104 1 Ce gyyyy 116 2.875640 1 Ce gzzzz
105 -2.728364 1 Ce gxxyy 107 2.734167 1 Ce gxxzz
59 0.670697 1 Ce dyy 61 -0.662081 1 Ce dzz
49 0.610410 1 Ce dzz 47 -0.599278 1 Ce dyy
Vector 83 Occ=0.000000D+00 E= 1.255297D+00
MO Center= -4.6D-01, 7.9D-06, 6.0D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.882327 1 Ce dxz 104 -6.429861 1 Ce gxxxz
111 -5.052122 1 Ce gxzzz 109 -4.954873 1 Ce gxyyz
58 1.419041 1 Ce dxz 46 -1.178016 1 Ce dxz
34 -0.547519 1 Ce dxz 28 -0.445578 1 Ce pz
132 -0.309298 2 Cl pz 101 0.214210 1 Ce fzzz
Vector 84 Occ=0.000000D+00 E= 1.258767D+00
MO Center= -2.8D-01, 2.1D-04, 1.7D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.177183 1 Ce px 105 -3.456869 1 Ce gxxyy
107 -3.454130 1 Ce gxxzz 122 -2.858525 2 Cl s
95 -2.643307 1 Ce fxyy 97 -2.630203 1 Ce fxzz
114 2.253488 1 Ce gyyzz 92 -1.824263 1 Ce fxxx
50 1.607861 1 Ce dxx 23 -1.355654 1 Ce px
Vector 85 Occ=0.000000D+00 E= 1.265846D+00
MO Center= -4.8D-01, -1.4D-04, 3.6D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.989888 1 Ce dxy 103 -6.310784 1 Ce gxxxy
108 -5.277172 1 Ce gxyyy 110 -5.294612 1 Ce gxyzz
57 1.475053 1 Ce dxy 45 -1.193841 1 Ce dxy
27 -0.608130 1 Ce py 33 -0.562301 1 Ce dxy
98 0.318194 1 Ce fyyy 100 0.312082 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.402342D+00
MO Center= 1.4D-01, -1.4D-05, -9.3D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.136674 2 Cl s 26 -4.426035 1 Ce px
9 3.165301 1 Ce s 50 3.062798 1 Ce dxx
102 -3.066101 1 Ce gxxxx 95 2.626453 1 Ce fxyy
114 2.637190 1 Ce gyyzz 97 2.622699 1 Ce fxzz
23 -2.515340 1 Ce px 92 2.102768 1 Ce fxxx
Vector 87 Occ=0.000000D+00 E= 1.646993D+00
MO Center= 1.9D+00, -3.5D-06, -8.8D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.423888 2 Cl s 148 -4.169030 2 Cl dxx
151 -3.999157 2 Cl dyy 153 -3.999390 2 Cl dzz
26 3.836586 1 Ce px 23 3.109456 1 Ce px
95 -2.791939 1 Ce fxyy 97 -2.782190 1 Ce fxzz
92 -2.220831 1 Ce fxxx 129 -2.151437 2 Cl s
Vector 88 Occ=0.000000D+00 E= 1.680844D+00
MO Center= -5.9D-01, -8.0D-07, 9.4D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.136481 1 Ce pz 25 11.198539 1 Ce pz
94 -10.279014 1 Ce fxxz 99 -10.292454 1 Ce fyyz
101 -10.295678 1 Ce fzzz 84 -7.378311 1 Ce fxxz
89 -7.372223 1 Ce fyyz 91 -7.368466 1 Ce fzzz
19 -2.077622 1 Ce pz 74 -1.161009 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.684426D+00
MO Center= -5.9D-01, -4.0D-06, -4.8D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.069065 1 Ce py 24 11.137532 1 Ce py
93 -10.254835 1 Ce fxxy 98 -10.253630 1 Ce fyyy
100 -10.239665 1 Ce fyzz 90 -7.340688 1 Ce fyzz
83 -7.292976 1 Ce fxxy 88 -7.322714 1 Ce fyyy
18 -2.056452 1 Ce py 73 -1.166688 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.746762D+00
MO Center= -7.0D-01, -3.6D-06, -2.6D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.170399 1 Ce px 92 -11.525818 1 Ce fxxx
95 -11.011269 1 Ce fxyy 97 -10.981175 1 Ce fxzz
23 9.897243 1 Ce px 82 -6.964083 1 Ce fxxx
87 -6.981396 1 Ce fxzz 85 -6.914426 1 Ce fxyy
9 2.797614 1 Ce s 122 -2.215809 2 Cl s
Vector 91 Occ=0.000000D+00 E= 1.950575D+00
MO Center= -5.8D-01, -5.5D-06, -8.4D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.917161 1 Ce fyyz 99 -1.324169 1 Ce fyyz
91 -1.135165 1 Ce fzzz 69 -0.977994 1 Ce fyyz
79 -0.931774 1 Ce fyyz 101 0.580423 1 Ce fzzz
84 0.490490 1 Ce fxxz 71 0.373319 1 Ce fzzz
81 0.353549 1 Ce fzzz 94 -0.229213 1 Ce fxxz
Vector 92 Occ=0.000000D+00 E= 1.953569D+00
MO Center= -5.8D-01, -1.3D-08, -1.2D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.020145 1 Ce fyzz 100 -1.468236 1 Ce fyzz
70 -1.079650 1 Ce fyzz 88 -1.037766 1 Ce fyyy
80 -1.022803 1 Ce fyzz 98 0.423931 1 Ce fyyy
68 0.347736 1 Ce fyyy 78 0.322010 1 Ce fyyy
83 -0.116951 1 Ce fxxy 27 0.065782 1 Ce py
Vector 93 Occ=0.000000D+00 E= 1.956276D+00
MO Center= -5.5D-01, -1.3D-05, -3.6D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.540240 1 Ce fxyy 87 -2.395124 1 Ce fxzz
97 1.301462 1 Ce fxzz 95 -0.984893 1 Ce fxyy
65 -0.868092 1 Ce fxyy 67 0.871614 1 Ce fxzz
77 0.829904 1 Ce fxzz 75 -0.803724 1 Ce fxyy
26 -0.261621 1 Ce px 92 0.145326 1 Ce fxxx
Vector 94 Occ=0.000000D+00 E= 1.966374D+00
MO Center= -5.5D-01, -1.3D-05, -3.2D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.942184 1 Ce fxyz 96 -2.286824 1 Ce fxyz
66 -1.730066 1 Ce fxyz 76 -1.647245 1 Ce fxyz
146 0.215124 2 Cl dyz 106 0.075903 1 Ce gxxyz
152 -0.045183 2 Cl dyz
Vector 95 Occ=0.000000D+00 E= 2.003197D+00
MO Center= -4.6D-01, 1.7D-05, -1.9D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.249057 1 Ce fxxy 93 -1.290176 1 Ce fxxy
63 -1.026718 1 Ce fxxy 73 -0.938513 1 Ce fxxy
98 0.790219 1 Ce fyyy 100 0.734520 1 Ce fyzz
27 -0.722462 1 Ce py 88 -0.707512 1 Ce fyyy
90 -0.594471 1 Ce fyzz 143 -0.372580 2 Cl dxy
Vector 96 Occ=0.000000D+00 E= 2.007470D+00
MO Center= -4.6D-01, 6.6D-06, 3.8D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.145585 1 Ce fxxz 94 -1.338043 1 Ce fxxz
89 -1.169475 1 Ce fyyz 64 -1.047964 1 Ce fxxz
74 -0.966298 1 Ce fxxz 99 0.888330 1 Ce fyyz
101 0.609380 1 Ce fzzz 28 -0.580585 1 Ce pz
91 -0.560307 1 Ce fzzz 69 0.436621 1 Ce fyyz
Vector 97 Occ=0.000000D+00 E= 2.130435D+00
MO Center= -3.2D-01, -1.7D-05, 5.7D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.104651 1 Ce px 122 -3.664143 2 Cl s
95 -3.353263 1 Ce fxyy 97 -3.341916 1 Ce fxzz
85 2.105870 1 Ce fxyy 87 2.082322 1 Ce fxzz
23 -2.041208 1 Ce px 56 1.530335 1 Ce dxx
139 1.289174 2 Cl px 82 -1.194976 1 Ce fxxx
Vector 98 Occ=0.000000D+00 E= 2.201256D+00
MO Center= 2.0D+00, -1.2D-06, -1.0D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.104187 2 Cl pz 135 1.973658 2 Cl pz
28 -1.367947 1 Ce pz 141 1.227317 2 Cl pz
94 0.923860 1 Ce fxxz 125 -0.782231 2 Cl pz
99 0.687390 1 Ce fyyz 101 0.689935 1 Ce fzzz
132 -0.585004 2 Cl pz 104 0.421432 1 Ce gxxxz
Vector 99 Occ=0.000000D+00 E= 2.201407D+00
MO Center= 2.0D+00, -2.4D-06, 1.3D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.104345 2 Cl py 134 1.973841 2 Cl py
27 -1.360173 1 Ce py 140 1.227475 2 Cl py
93 0.918360 1 Ce fxxy 124 -0.782311 2 Cl py
98 0.683763 1 Ce fyyy 100 0.686552 1 Ce fyzz
131 -0.584970 2 Cl py 103 0.417067 1 Ce gxxxy
Vector 100 Occ=0.000000D+00 E= 2.262027D+00
MO Center= -1.6D-01, 7.1D-06, 8.1D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.848773 1 Ce gxxyy 107 -3.817606 1 Ce gxxzz
8 3.751369 1 Ce s 114 -3.644299 1 Ce gyyzz
9 -3.229173 1 Ce s 53 2.204063 1 Ce dyy
55 2.159800 1 Ce dzz 26 2.001846 1 Ce px
50 1.947983 1 Ce dxx 47 -1.887076 1 Ce dyy
Vector 101 Occ=0.000000D+00 E= 2.311633D+00
MO Center= 2.0D+00, 9.2D-07, 3.3D-06, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.953375 2 Cl dyy 147 -0.953074 2 Cl dzz
151 -0.606898 2 Cl dyy 153 0.604743 2 Cl dzz
85 -0.320204 1 Ce fxyy 87 0.311487 1 Ce fxzz
97 -0.274836 1 Ce fxzz 95 0.255558 1 Ce fxyy
107 -0.219934 1 Ce gxxzz 105 0.192506 1 Ce gxxyy
Vector 102 Occ=0.000000D+00 E= 2.311799D+00
MO Center= 2.0D+00, 7.4D-07, -6.9D-08, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.905626 2 Cl dyz 152 -1.211453 2 Cl dyz
86 -0.651693 1 Ce fxyz 96 0.539270 1 Ce fxyz
106 0.412227 1 Ce gxxyz 66 0.199418 1 Ce fxyz
76 0.172343 1 Ce fxyz 113 -0.150577 1 Ce gyyyz
115 -0.150121 1 Ce gyzzz 60 0.108052 1 Ce dyz
Vector 103 Occ=0.000000D+00 E= 2.446801D+00
MO Center= 1.8D+00, -2.8D-05, -4.6D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.790974 1 Ce px 122 -2.436984 2 Cl s
92 -2.022378 1 Ce fxxx 136 -1.704231 2 Cl px
85 -1.623970 1 Ce fxyy 9 -1.611029 1 Ce s
87 -1.617550 1 Ce fxzz 23 1.543850 1 Ce px
133 1.285794 2 Cl px 139 1.222369 2 Cl px
Vector 104 Occ=0.000000D+00 E= 2.463739D+00
MO Center= 1.9D+00, 4.2D-07, 4.3D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.889729 2 Cl dxz 150 -1.552106 2 Cl dxz
104 -0.832338 1 Ce gxxxz 28 -0.768199 1 Ce pz
94 -0.762435 1 Ce fxxz 84 0.701803 1 Ce fxxz
99 0.517079 1 Ce fyyz 101 0.513735 1 Ce fzzz
25 0.478306 1 Ce pz 58 -0.431341 1 Ce dxz
Vector 105 Occ=0.000000D+00 E= 2.464030D+00
MO Center= 1.9D+00, 2.8D-05, -2.0D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.889616 2 Cl dxy 149 -1.552296 2 Cl dxy
103 -0.821482 1 Ce gxxxy 27 -0.780383 1 Ce py
93 -0.756776 1 Ce fxxy 83 0.707841 1 Ce fxxy
98 0.523142 1 Ce fyyy 100 0.520584 1 Ce fyzz
24 0.471796 1 Ce py 57 -0.433330 1 Ce dxy
Vector 106 Occ=0.000000D+00 E= 2.869227D+00
MO Center= 1.3D+00, -7.9D-07, -3.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.162875 2 Cl s 23 2.846811 1 Ce px
26 -2.544050 1 Ce px 102 -2.209791 1 Ce gxxxx
136 -1.873268 2 Cl px 121 -1.617653 2 Cl s
50 1.566261 1 Ce dxx 85 -1.468552 1 Ce fxyy
87 -1.465467 1 Ce fxzz 95 1.453480 1 Ce fxyy
Vector 107 Occ=0.000000D+00 E= 3.744330D+00
MO Center= -5.9D-01, -3.1D-04, 3.4D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.202676 1 Ce dzz 53 6.121070 1 Ce dyy
116 3.677543 1 Ce gzzzz 105 -3.649753 1 Ce gxxyy
107 3.624918 1 Ce gxxzz 112 -3.627381 1 Ce gyyyy
49 3.341569 1 Ce dzz 47 -3.298573 1 Ce dyy
43 -0.938280 1 Ce dzz 41 0.925621 1 Ce dyy
Vector 108 Occ=0.000000D+00 E= 3.749570D+00
MO Center= -6.6D-01, -1.1D-03, -3.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 18.956147 1 Ce pz 84 -14.120163 1 Ce fxxz
89 -14.118373 1 Ce fyyz 91 -14.121835 1 Ce fzzz
28 11.354686 1 Ce pz 22 8.668850 1 Ce pz
94 -7.899797 1 Ce fxxz 99 -7.903868 1 Ce fyyz
101 -7.902932 1 Ce fzzz 19 -5.284289 1 Ce pz
Vector 109 Occ=0.000000D+00 E= 3.752413D+00
MO Center= -7.0D-01, 1.6D-04, -3.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 18.471952 1 Ce py 83 -13.754885 1 Ce fxxy
88 -13.745778 1 Ce fyyy 90 -13.740101 1 Ce fyzz
27 11.058281 1 Ce py 21 8.410985 1 Ce py
93 -7.694734 1 Ce fxxy 98 -7.702871 1 Ce fyyy
100 -7.703350 1 Ce fyzz 18 -5.150707 1 Ce py
Vector 110 Occ=0.000000D+00 E= 3.753774D+00
MO Center= -5.9D-01, 1.2D-03, 3.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.291468 1 Ce dyz 106 -7.262118 1 Ce gxxyz
113 -7.287224 1 Ce gyyyz 115 -7.282063 1 Ce gyzzz
48 -6.623919 1 Ce dyz 42 1.860819 1 Ce dyz
24 -1.472599 1 Ce py 83 1.096960 1 Ce fxxy
88 1.096187 1 Ce fyyy 90 1.095744 1 Ce fyzz
Vector 111 Occ=0.000000D+00 E= 3.772764D+00
MO Center= -4.7D-01, -4.4D-04, -9.9D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.032474 1 Ce dxy 103 -7.222804 1 Ce gxxxy
108 -7.166183 1 Ce gxyyy 110 -7.168980 1 Ce gxyzz
45 -6.432783 1 Ce dxy 24 -5.204545 1 Ce py
83 3.919542 1 Ce fxxy 88 3.916587 1 Ce fyyy
90 3.916920 1 Ce fyzz 27 -3.292539 1 Ce py
Vector 112 Occ=0.000000D+00 E= 3.781550D+00
MO Center= -5.1D-01, -3.0D-05, 2.2D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.344963 1 Ce dxz 104 -7.405798 1 Ce gxxxz
109 -7.353899 1 Ce gxyyz 111 -7.351657 1 Ce gxzzz
46 -6.605018 1 Ce dxz 25 -3.130662 1 Ce pz
84 2.371889 1 Ce fxxz 89 2.372383 1 Ce fyyz
91 2.373315 1 Ce fzzz 28 -2.048947 1 Ce pz
Vector 113 Occ=0.000000D+00 E= 3.796556D+00
MO Center= -4.3D-01, 4.6D-04, 5.2D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.591941 1 Ce px 82 -14.360135 1 Ce fxxx
85 -14.230038 1 Ce fxyy 87 -14.218071 1 Ce fxzz
26 13.551154 1 Ce px 95 -9.052569 1 Ce fxyy
97 -9.057492 1 Ce fxzz 20 8.684210 1 Ce px
92 -8.594263 1 Ce fxxx 17 -5.330552 1 Ce px
Vector 114 Occ=0.000000D+00 E= 3.940456D+00
MO Center= -6.0D-01, -1.1D-05, 3.6D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 7.944002 1 Ce dxx 102 -5.359384 1 Ce gxxxx
26 4.611020 1 Ce px 114 4.480207 1 Ce gyyzz
23 4.283093 1 Ce px 44 -4.157797 1 Ce dxx
53 -3.984868 1 Ce dyy 55 -3.888913 1 Ce dzz
92 -3.483541 1 Ce fxxx 85 -3.355278 1 Ce fxyy
Vector 115 Occ=0.000000D+00 E= 4.411431D+00
MO Center= 2.0D+00, 5.4D-07, 1.9D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.400439 2 Cl s 121 7.227168 2 Cl s
151 -3.929155 2 Cl dyy 153 -3.929178 2 Cl dzz
148 -3.882482 2 Cl dxx 120 -3.621718 2 Cl s
142 -3.207066 2 Cl dxx 145 -3.186873 2 Cl dyy
147 -3.186855 2 Cl dzz 26 -1.963221 1 Ce px
Vector 116 Occ=0.000000D+00 E= 6.356262D+00
MO Center= -5.8D-01, 7.6D-06, -2.0D-05, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.150378 1 Ce fyyz 69 -2.073685 1 Ce fyyz
89 -2.006065 1 Ce fyyz 81 -1.429184 1 Ce fzzz
74 1.006467 1 Ce fxxz 71 0.913347 1 Ce fzzz
91 0.798987 1 Ce fzzz 84 -0.720327 1 Ce fxxz
64 -0.662788 1 Ce fxxz 99 0.533015 1 Ce fyyz
Vector 117 Occ=0.000000D+00 E= 6.389537D+00
MO Center= -5.8D-01, -1.8D-05, 3.5D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.499150 1 Ce fxxy 63 -2.270573 1 Ce fxxy
83 -2.238063 1 Ce fxxy 78 -1.284079 1 Ce fyyy
68 0.824938 1 Ce fyyy 88 0.780698 1 Ce fyyy
93 0.700853 1 Ce fxxy 98 -0.374076 1 Ce fyyy
80 0.294383 1 Ce fyzz 27 0.230058 1 Ce py
Vector 118 Occ=0.000000D+00 E= 6.415741D+00
MO Center= -5.8D-01, -2.4D-06, -2.5D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.831053 1 Ce fxyz 66 -3.817799 1 Ce fxyz
86 -3.573951 1 Ce fxyz 96 1.100257 1 Ce fxyz
152 -0.045072 2 Cl dyz
Vector 119 Occ=0.000000D+00 E= 6.437396D+00
MO Center= -5.9D-01, -2.8D-05, -2.5D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.051506 1 Ce fxzz 75 -2.772847 1 Ce fxyy
67 -2.007777 1 Ce fxzz 87 -1.986178 1 Ce fxzz
65 1.785063 1 Ce fxyy 85 1.581978 1 Ce fxyy
97 0.636536 1 Ce fxzz 95 -0.460928 1 Ce fxyy
23 0.157062 1 Ce px 72 -0.154084 1 Ce fxxx
Vector 120 Occ=0.000000D+00 E= 6.444096D+00
MO Center= -5.9D-01, 1.9D-05, -1.4D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.655371 1 Ce fyzz 70 -2.396106 1 Ce fyzz
90 -2.316057 1 Ce fyzz 73 -1.259668 1 Ce fxxy
78 -0.841950 1 Ce fyyy 63 0.796986 1 Ce fxxy
83 0.718847 1 Ce fxxy 100 0.706946 1 Ce fyzz
68 0.534494 1 Ce fyyy 88 0.431736 1 Ce fyyy
Vector 121 Occ=0.000000D+00 E= 6.448090D+00
MO Center= -5.9D-01, -1.6D-06, -6.9D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.544228 1 Ce fxxz 64 -2.314685 1 Ce fxxz
84 -2.310066 1 Ce fxxz 79 -1.908422 1 Ce fyyz
69 1.228218 1 Ce fyyz 89 1.111281 1 Ce fyyz
94 0.700233 1 Ce fxxz 81 -0.592564 1 Ce fzzz
99 -0.497907 1 Ce fyyz 71 0.362934 1 Ce fzzz
Vector 122 Occ=0.000000D+00 E= 6.562321D+00
MO Center= -5.8D-01, 2.9D-05, 8.5D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.460453 1 Ce fxyy 26 -2.060541 1 Ce px
77 2.013831 1 Ce fxzz 85 -1.896734 1 Ce fxyy
122 1.740438 2 Cl s 72 -1.619127 1 Ce fxxx
87 -1.623798 1 Ce fxzz 65 -1.605000 1 Ce fxyy
95 1.537310 1 Ce fxyy 97 1.453438 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.299969D+00
MO Center= -5.8D-01, -7.0D-06, 3.1D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.194910 1 Ce gxxyy 107 -3.207444 1 Ce gxxzz
8 3.030351 1 Ce s 44 -3.011261 1 Ce dxx
114 -3.002080 1 Ce gyyzz 49 -2.884428 1 Ce dzz
47 -2.861512 1 Ce dyy 5 2.560878 1 Ce s
50 2.525529 1 Ce dxx 4 -2.420181 1 Ce s
Vector 124 Occ=0.000000D+00 E= 7.976464D+00
MO Center= -5.9D-01, -1.5D-06, -1.2D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.681544 1 Ce pz 25 17.450068 1 Ce pz
84 -15.797239 1 Ce fxxz 89 -15.800421 1 Ce fyyz
91 -15.805792 1 Ce fzzz 19 -11.945572 1 Ce pz
28 7.639036 1 Ce pz 74 -6.742760 1 Ce fxxz
79 -6.738168 1 Ce fyyz 81 -6.728514 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 7.980529D+00
MO Center= -5.9D-01, 2.4D-06, -9.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.733471 1 Ce py 24 17.476699 1 Ce py
83 -15.830538 1 Ce fxxy 88 -15.828331 1 Ce fyyy
90 -15.827930 1 Ce fyzz 18 -11.924822 1 Ce py
27 7.649523 1 Ce py 73 -6.762844 1 Ce fxxy
78 -6.766065 1 Ce fyyy 80 -6.774109 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.009939D+00
MO Center= -5.8D-01, 5.1D-06, 9.2D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.888241 1 Ce px 23 17.627405 1 Ce px
82 -16.241361 1 Ce fxxx 85 -16.176289 1 Ce fxyy
87 -16.171751 1 Ce fxzz 17 -12.125386 1 Ce px
26 9.328778 1 Ce px 75 -6.834274 1 Ce fxyy
77 -6.848479 1 Ce fxzz 72 -6.778453 1 Ce fxxx
Vector 127 Occ=0.000000D+00 E= 1.053063D+01
MO Center= -5.9D-01, -6.3D-06, -3.2D-06, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.419290 1 Ce dzz 53 4.132850 1 Ce dyy
49 3.756577 1 Ce dzz 43 -3.623412 1 Ce dzz
47 -3.547199 1 Ce dyy 41 3.413116 1 Ce dyy
105 -2.468356 1 Ce gxxyy 116 2.448276 1 Ce gzzzz
112 -2.293938 1 Ce gyyyy 107 2.264941 1 Ce gxxzz
Vector 128 Occ=0.000000D+00 E= 1.053223D+01
MO Center= -5.9D-01, -4.2D-06, -2.4D-05, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.565381 1 Ce dyz 48 -7.312425 1 Ce dyz
42 7.046144 1 Ce dyz 106 -4.746305 1 Ce gxxyz
113 -4.751232 1 Ce gyyyz 115 -4.746740 1 Ce gyzzz
36 -3.504920 1 Ce dyz 60 0.404877 1 Ce dyz
51 -0.053026 1 Ce dxy 45 0.044885 1 Ce dxy
Vector 129 Occ=0.000000D+00 E= 1.054580D+01
MO Center= -5.8D-01, 5.8D-06, 3.0D-06, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.716235 1 Ce dxz 46 -7.378934 1 Ce dxz
40 7.070358 1 Ce dxz 104 -4.878601 1 Ce gxxxz
109 -4.861658 1 Ce gxyyz 111 -4.858413 1 Ce gxzzz
34 -3.508910 1 Ce dxz 58 0.471996 1 Ce dxz
28 -0.096203 1 Ce pz 22 -0.074133 1 Ce pz
Vector 130 Occ=0.000000D+00 E= 1.055655D+01
MO Center= -5.8D-01, 2.9D-06, 2.5D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.719553 1 Ce dxy 45 -7.383806 1 Ce dxy
39 7.071860 1 Ce dxy 103 -4.882839 1 Ce gxxxy
108 -4.859216 1 Ce gxyyy 110 -4.861158 1 Ce gxyzz
33 -3.507501 1 Ce dxy 57 0.472466 1 Ce dxy
21 -0.130871 1 Ce py 27 -0.117000 1 Ce py
Vector 131 Occ=0.000000D+00 E= 1.067289D+01
MO Center= -5.8D-01, 2.7D-06, -2.4D-06, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.602990 1 Ce dxx 44 -4.605497 1 Ce dxx
38 4.183375 1 Ce dxx 102 -3.379770 1 Ce gxxxx
53 -3.007029 1 Ce dyy 114 3.011846 1 Ce gyyzz
55 -2.539114 1 Ce dzz 47 2.328939 1 Ce dyy
41 -2.245702 1 Ce dyy 32 -2.056083 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.426820D+01
MO Center= 2.0D+00, 6.1D-10, -1.9D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.923417 2 Cl s 122 4.111517 2 Cl s
119 -3.151491 2 Cl s 142 -2.531684 2 Cl dxx
145 -2.527224 2 Cl dyy 147 -2.527220 2 Cl dzz
151 -1.792262 2 Cl dyy 153 -1.792262 2 Cl dzz
148 -1.778463 2 Cl dxx 120 1.429325 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.695426D+01
MO Center= -5.9D-01, 9.6D-09, -3.5D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.387228 1 Ce pz 74 -16.207676 1 Ce fxxz
79 -16.204228 1 Ce fyyz 81 -16.204306 1 Ce fzzz
25 12.300308 1 Ce pz 84 -12.230971 1 Ce fxxz
89 -12.233281 1 Ce fyyz 91 -12.232965 1 Ce fzzz
19 10.027943 1 Ce pz 16 8.625815 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.697461D+01
MO Center= -5.9D-01, -3.2D-06, 1.2D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.342541 1 Ce py 73 -16.193079 1 Ce fxxy
78 -16.190456 1 Ce fyyy 80 -16.194776 1 Ce fyzz
24 12.272526 1 Ce py 83 -12.205463 1 Ce fxxy
88 -12.207071 1 Ce fyyy 90 -12.204376 1 Ce fyzz
18 10.049597 1 Ce py 15 8.622802 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.700183D+01
MO Center= -5.8D-01, 3.0D-06, 3.2D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.618626 1 Ce px 72 -16.287912 1 Ce fxxx
75 -16.297102 1 Ce fxyy 77 -16.302187 1 Ce fxzz
82 -12.542471 1 Ce fxxx 85 -12.522066 1 Ce fxyy
87 -12.518756 1 Ce fxzz 23 12.447941 1 Ce px
17 9.900679 1 Ce px 14 8.646702 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.462319D+01
MO Center= -5.8D-01, 2.8D-07, 3.3D-07, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.968132 1 Ce s 4 -24.654915 1 Ce s
32 -12.799390 1 Ce dxx 35 -12.781603 1 Ce dyy
37 -12.783671 1 Ce dzz 3 12.284093 1 Ce s
2 -4.672259 1 Ce s 6 4.465027 1 Ce s
7 2.719684 1 Ce s 44 -2.094809 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.582275D+01
MO Center= 2.0D+00, 1.2D-09, 4.7D-08, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.440054 2 Cl pz 125 3.404165 2 Cl pz
135 -2.412436 2 Cl pz 138 1.253194 2 Cl pz
141 -0.607724 2 Cl pz 28 0.470919 1 Ce pz
132 0.293876 2 Cl pz 94 -0.268736 1 Ce fxxz
99 -0.234559 1 Ce fyyz 101 -0.234547 1 Ce fzzz
Vector 138 Occ=0.000000D+00 E= 2.582296D+01
MO Center= 2.0D+00, 2.2D-08, 2.1D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.440054 2 Cl py 124 3.404166 2 Cl py
134 -2.412436 2 Cl py 137 1.253192 2 Cl py
140 -0.607721 2 Cl py 27 0.470973 1 Ce py
131 0.293868 2 Cl py 93 -0.268790 1 Ce fxxy
98 -0.234595 1 Ce fyyy 100 -0.234611 1 Ce fyzz
Vector 139 Occ=0.000000D+00 E= 2.668090D+01
MO Center= 2.0D+00, 7.8D-09, 7.4D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.507274 2 Cl px 126 3.516196 2 Cl px
133 -2.632763 2 Cl px 136 1.616701 2 Cl px
5 -1.319676 1 Ce s 4 0.970649 1 Ce s
50 -0.910503 1 Ce dxx 102 0.855721 1 Ce gxxxx
32 0.544944 1 Ce dxx 121 0.523604 2 Cl s
Vector 140 Occ=0.000000D+00 E= 6.300699D+01
MO Center= -5.9D-01, 2.6D-09, -8.0D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.791138 1 Ce pz 16 7.741615 1 Ce pz
19 7.673917 1 Ce pz 74 -7.218238 1 Ce fxxz
79 -7.218307 1 Ce fyyz 81 -7.217982 1 Ce fzzz
25 4.548533 1 Ce pz 84 -4.489024 1 Ce fxxz
89 -4.488725 1 Ce fyyz 91 -4.488850 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.301715D+01
MO Center= -5.9D-01, -2.4D-07, -1.9D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.790812 1 Ce py 15 7.748189 1 Ce py
18 7.672901 1 Ce py 73 -7.217225 1 Ce fxxy
78 -7.217207 1 Ce fyyy 80 -7.217717 1 Ce fyzz
24 4.548453 1 Ce py 83 -4.489049 1 Ce fxxy
88 -4.488753 1 Ce fyyy 90 -4.488419 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.303220D+01
MO Center= -5.9D-01, 2.2D-07, 7.4D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.897305 1 Ce px 14 7.769413 1 Ce px
17 7.635838 1 Ce px 72 -7.263206 1 Ce fxxx
75 -7.266468 1 Ce fxyy 77 -7.266887 1 Ce fxzz
23 4.609653 1 Ce px 82 -4.616040 1 Ce fxxx
85 -4.608749 1 Ce fxyy 87 -4.608427 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.701117D+01
MO Center= -5.8D-01, 2.2D-08, 5.9D-08, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.302169 1 Ce s 4 -33.961565 1 Ce s
3 24.264518 1 Ce s 32 -12.934364 1 Ce dxx
35 -12.927462 1 Ce dyy 37 -12.927791 1 Ce dzz
2 -11.005639 1 Ce s 6 3.097598 1 Ce s
7 2.625448 1 Ce s 8 -2.304737 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.341787D+02
MO Center= -5.8D-01, -6.7D-09, -3.6D-08, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.984653 1 Ce s 5 9.628108 1 Ce s
4 -9.255817 1 Ce s 2 -6.667110 1 Ce s
32 -2.891311 1 Ce dxx 35 -2.890174 1 Ce dyy
37 -2.890205 1 Ce dzz 1 1.210227 1 Ce s
8 -0.846831 1 Ce s 7 0.453404 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.664688D+02
MO Center= -5.9D-01, -5.1D-10, 1.6D-07, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.787866 1 Ce pz 64 25.914846 1 Ce fxxz
69 25.914721 1 Ce fyyz 71 25.914679 1 Ce fzzz
19 -21.865551 1 Ce pz 74 15.388374 1 Ce fxxz
79 15.388653 1 Ce fyyz 81 15.388707 1 Ce fzzz
22 -10.449926 1 Ce pz 84 4.043544 1 Ce fxxz
Vector 146 Occ=0.000000D+00 E= 1.664793D+02
MO Center= -5.9D-01, -1.8D-09, -2.9D-10, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.786824 1 Ce py 63 25.914231 1 Ce fxxy
68 25.914199 1 Ce fyyy 70 25.914301 1 Ce fyzz
18 -21.866145 1 Ce py 73 15.389374 1 Ce fxxy
78 15.389540 1 Ce fyyy 80 15.389389 1 Ce fyzz
21 -10.451254 1 Ce py 83 4.044158 1 Ce fxxy
Vector 147 Occ=0.000000D+00 E= 1.665228D+02
MO Center= -5.9D-01, 3.7D-09, -1.3D-07, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.776752 1 Ce px 62 25.916188 1 Ce fxxx
65 25.915509 1 Ce fxyy 67 25.915703 1 Ce fxzz
17 -21.848903 1 Ce px 72 15.420082 1 Ce fxxx
75 15.422476 1 Ce fxyy 77 15.422215 1 Ce fxzz
20 -10.517292 1 Ce px 82 4.121785 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.212702D+02
MO Center= 2.0D+00, 4.7D-12, 3.9D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978279 2 Cl s 119 -1.762341 2 Cl s
117 -1.555288 2 Cl s 121 1.123392 2 Cl s
122 0.940701 2 Cl s 120 0.789552 2 Cl s
142 -0.608719 2 Cl dxx 145 -0.608007 2 Cl dyy
147 -0.608007 2 Cl dzz 148 -0.404579 2 Cl dxx
Vector 149 Occ=0.000000D+00 E= 2.546562D+02
MO Center= -5.8D-01, 1.3D-08, 1.9D-08, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.308840 1 Ce s 3 22.817028 1 Ce s
4 -21.702904 1 Ce s 2 -12.509200 1 Ce s
32 -7.250094 1 Ce dxx 35 -7.246645 1 Ce dyy
37 -7.246700 1 Ce dzz 8 -1.782528 1 Ce s
7 1.250023 1 Ce s 50 0.991929 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.634188D+02
MO Center= -5.8D-01, 1.9D-09, 4.8D-10, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.760142 1 Ce s 5 19.074409 1 Ce s
4 -18.162079 1 Ce s 2 -17.881433 1 Ce s
32 -5.681951 1 Ce dxx 35 -5.679291 1 Ce dyy
37 -5.679282 1 Ce dzz 1 1.917527 1 Ce s
8 -1.753477 1 Ce s 50 0.914796 1 Ce dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027623D+02
MO Center= 2.0D+00, -2.5D-11, -5.6D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653968 2 Cl s 117 0.411439 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.133427D+01
MO Center= -5.9D-01, -3.8D-07, -7.9D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.113396 1 Ce s 4 1.035882 1 Ce s
3 -0.594359 1 Ce s 2 0.213188 1 Ce s
6 -0.209316 1 Ce s 7 -0.120232 1 Ce s
8 0.057883 1 Ce s 38 -0.038867 1 Ce dxx
43 -0.038787 1 Ce dzz 41 -0.037220 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.904404D+00
MO Center= 2.0D+00, -1.5D-08, -3.7D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.615999 2 Cl s 119 0.498301 2 Cl s
118 -0.327500 2 Cl s 117 -0.121967 2 Cl s
121 0.025250 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.263640D+00
MO Center= -5.9D-01, -1.3D-07, -4.4D-05, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.634155 1 Ce pz 13 0.315330 1 Ce pz
19 -0.150800 1 Ce pz 14 -0.032566 1 Ce px
Vector 5 Occ=1.000000D+00 E=-8.260993D+00
MO Center= -5.8D-01, -2.0D-06, 4.5D-05, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.633429 1 Ce px 11 0.315263 1 Ce px
17 -0.152331 1 Ce px 16 0.032595 1 Ce pz
Vector 6 Occ=1.000000D+00 E=-8.237281D+00
MO Center= -5.9D-01, 2.1D-06, -1.1D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.634856 1 Ce py 12 0.315681 1 Ce py
18 -0.150820 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.625718D+00
MO Center= 2.0D+00, 9.7D-08, 1.7D-07, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238764 2 Cl px 126 0.335728 2 Cl px
133 0.045153 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.624905D+00
MO Center= 2.0D+00, -8.4D-08, -2.2D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238754 2 Cl py 127 0.335675 2 Cl py
134 0.045299 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.624892D+00
MO Center= 2.0D+00, -4.8D-10, -1.4D-07, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238746 2 Cl pz 128 0.335672 2 Cl pz
135 0.045313 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-4.383678D+00
MO Center= -5.8D-01, -1.2D-06, 1.0D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.963572 1 Ce dxz 40 0.677905 1 Ce dxz
46 0.278507 1 Ce dxz
Vector 11 Occ=1.000000D+00 E=-4.363697D+00
MO Center= -5.9D-01, 1.4D-06, -8.8D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963058 1 Ce dyz 42 0.676510 1 Ce dyz
48 0.280585 1 Ce dyz
Vector 12 Occ=1.000000D+00 E=-4.355164D+00
MO Center= -5.8D-01, 1.1D-07, 2.2D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.544547 1 Ce dxx 38 0.381753 1 Ce dxx
37 -0.373782 1 Ce dzz 43 -0.262512 1 Ce dzz
35 -0.168805 1 Ce dyy 44 0.157693 1 Ce dxx
41 -0.118906 1 Ce dyy 49 -0.109471 1 Ce dzz
47 -0.049131 1 Ce dyy
Vector 13 Occ=1.000000D+00 E=-4.347436D+00
MO Center= -5.8D-01, -3.3D-06, 1.1D-05, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.963488 1 Ce dxy 39 0.676517 1 Ce dxy
45 0.279379 1 Ce dxy
Vector 14 Occ=1.000000D+00 E=-4.339325D+00
MO Center= -5.9D-01, 3.6D-06, -1.8D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.529681 1 Ce dyy 37 -0.411562 1 Ce dzz
41 0.371321 1 Ce dyy 43 -0.288613 1 Ce dzz
47 0.154421 1 Ce dyy 49 -0.121141 1 Ce dzz
32 -0.118623 1 Ce dxx 38 -0.083435 1 Ce dxx
44 -0.034664 1 Ce dxx
Vector 15 Occ=1.000000D+00 E=-1.782567D+00
MO Center= -5.8D-01, 6.6D-06, 1.3D-05, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.777044 1 Ce s 4 -0.574812 1 Ce s
8 -0.364937 1 Ce s 3 0.297712 1 Ce s
49 -0.197074 1 Ce dzz 44 -0.193613 1 Ce dxx
47 -0.191436 1 Ce dyy 55 -0.167893 1 Ce dzz
53 -0.162806 1 Ce dyy 50 -0.161930 1 Ce dxx
Vector 16 Occ=1.000000D+00 E=-1.081035D+00
MO Center= -5.3D-02, 7.3D-06, 4.5D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.537529 1 Ce px 20 0.373223 1 Ce px
14 0.321829 1 Ce px 121 0.286122 2 Cl s
120 -0.169850 2 Cl s 11 0.127469 1 Ce px
122 0.104559 2 Cl s 119 -0.088954 2 Cl s
26 0.082968 1 Ce px 136 -0.050762 2 Cl px
Vector 17 Occ=1.000000D+00 E=-1.064843D+00
MO Center= -5.9D-01, 6.3D-06, -5.6D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.627567 1 Ce pz 22 0.425653 1 Ce pz
16 0.372168 1 Ce pz 13 0.147534 1 Ce pz
28 0.080691 1 Ce pz 101 0.052214 1 Ce fzzz
99 0.051454 1 Ce fyyz 94 0.045568 1 Ce fxxz
19 -0.036989 1 Ce pz
Vector 18 Occ=1.000000D+00 E=-1.051435D+00
MO Center= -5.9D-01, -4.3D-06, 2.9D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.625203 1 Ce py 21 0.423065 1 Ce py
15 0.370205 1 Ce py 12 0.146645 1 Ce py
27 0.084604 1 Ce py 100 0.055907 1 Ce fyzz
98 0.052903 1 Ce fyyy 93 0.045371 1 Ce fxxy
18 -0.036646 1 Ce py 90 0.026911 1 Ce fyzz
Vector 19 Occ=1.000000D+00 E=-9.718882D-01
MO Center= 1.5D+00, -3.4D-06, -6.0D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.600817 2 Cl s 120 -0.361430 2 Cl s
23 -0.322296 1 Ce px 122 0.286944 2 Cl s
20 -0.209867 1 Ce px 119 -0.188510 2 Cl s
14 -0.183248 1 Ce px 118 0.095880 2 Cl s
11 -0.072610 1 Ce px 97 -0.070898 1 Ce fxzz
Vector 20 Occ=1.000000D+00 E=-5.138900D-01
MO Center= 1.8D+00, -2.1D-06, -3.5D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.527515 2 Cl px 123 -0.326671 2 Cl px
139 0.292284 2 Cl px 133 0.244297 2 Cl px
23 0.154188 1 Ce px 56 -0.141508 1 Ce dxx
26 -0.130439 1 Ce px 97 0.116036 1 Ce fxzz
95 0.114191 1 Ce fxyy 9 -0.100363 1 Ce s
Vector 21 Occ=1.000000D+00 E=-4.991302D-01
MO Center= 1.9D+00, -6.5D-07, -2.1D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.540480 2 Cl pz 141 0.364939 2 Cl pz
125 -0.328635 2 Cl pz 135 0.244067 2 Cl pz
58 0.146771 1 Ce dxz 52 0.102694 1 Ce dxz
25 -0.089308 1 Ce pz 128 -0.082279 2 Cl pz
28 0.081115 1 Ce pz 94 0.065073 1 Ce fxxz
Vector 22 Occ=1.000000D+00 E=-4.989605D-01
MO Center= 1.9D+00, -4.6D-08, -2.1D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.541359 2 Cl py 140 0.365124 2 Cl py
124 -0.329157 2 Cl py 134 0.244538 2 Cl py
57 0.145722 1 Ce dxy 51 0.096892 1 Ce dxy
24 -0.088441 1 Ce py 127 -0.082412 2 Cl py
27 0.079968 1 Ce py 93 0.064139 1 Ce fxxy
Vector 23 Occ=0.000000D+00 E=-2.382886D-01
MO Center= -1.0D+00, 1.5D-04, 2.9D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.115267 1 Ce s 26 -0.631341 1 Ce px
97 0.295613 1 Ce fxzz 95 0.282740 1 Ce fxyy
92 0.267871 1 Ce fxxx 50 -0.245496 1 Ce dxx
8 -0.230731 1 Ce s 5 0.229304 1 Ce s
10 0.230122 1 Ce s 23 0.216125 1 Ce px
Vector 24 Occ=0.000000D+00 E=-1.894691D-01
MO Center= -6.1D-01, 5.7D-04, 1.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.186905 1 Ce dyz 54 0.898250 1 Ce dyz
36 -0.240268 1 Ce dyz 42 -0.143257 1 Ce dyz
106 -0.139672 1 Ce gxxyz 113 -0.131942 1 Ce gyyyz
115 -0.122680 1 Ce gyzzz 48 0.098618 1 Ce dyz
96 -0.079148 1 Ce fxyz
Vector 25 Occ=0.000000D+00 E=-1.880085D-01
MO Center= -6.1D-01, 5.0D-04, 1.8D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.605050 1 Ce dyy 61 -0.602469 1 Ce dzz
55 -0.449797 1 Ce dzz 53 0.431083 1 Ce dyy
37 0.122155 1 Ce dzz 35 -0.112960 1 Ce dyy
9 -0.088079 1 Ce s 105 -0.076680 1 Ce gxxyy
43 0.072660 1 Ce dzz 116 0.067654 1 Ce gzzzz
Vector 26 Occ=0.000000D+00 E=-1.824184D-01
MO Center= -1.2D+00, -7.0D-04, 9.3D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.010819 1 Ce dxz 52 0.743003 1 Ce dxz
28 -0.628078 1 Ce pz 31 -0.493032 1 Ce pz
25 0.295243 1 Ce pz 99 0.287334 1 Ce fyyz
101 0.287956 1 Ce fzzz 94 0.217785 1 Ce fxxz
34 -0.202486 1 Ce dxz 141 -0.189863 2 Cl pz
Vector 27 Occ=0.000000D+00 E=-1.805365D-01
MO Center= -1.2D+00, -6.3D-05, -2.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.025749 1 Ce dxy 27 -0.751773 1 Ce py
51 0.705812 1 Ce dxy 30 -0.517242 1 Ce py
24 0.375901 1 Ce py 100 0.341103 1 Ce fyzz
98 0.333431 1 Ce fyyy 93 0.264312 1 Ce fxxy
33 -0.189482 1 Ce dxy 140 -0.183078 2 Cl py
Vector 28 Occ=0.000000D+00 E=-1.752332D-01
MO Center= -1.6D+00, -5.5D-04, -8.8D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.978329 1 Ce px 9 0.887935 1 Ce s
129 -0.791694 2 Cl s 56 -0.622075 1 Ce dxx
26 0.604632 1 Ce px 122 0.580174 2 Cl s
23 -0.377851 1 Ce px 50 -0.360279 1 Ce dxx
97 -0.285171 1 Ce fxzz 95 -0.275967 1 Ce fxyy
Vector 29 Occ=0.000000D+00 E=-1.402314D-01
MO Center= -2.3D-01, 1.5D-04, -2.4D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.879423 1 Ce pz 28 0.615842 1 Ce pz
58 0.608135 1 Ce dxz 52 0.459663 1 Ce dxz
25 -0.386480 1 Ce pz 94 -0.362519 1 Ce fxxz
99 -0.243347 1 Ce fyyz 101 -0.240749 1 Ce fzzz
141 -0.228563 2 Cl pz 138 -0.141793 2 Cl pz
Vector 30 Occ=0.000000D+00 E=-1.373778D-01
MO Center= -1.7D-01, 8.1D-05, 7.1D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.845344 1 Ce py 57 0.677392 1 Ce dxy
27 0.636877 1 Ce py 51 0.484900 1 Ce dxy
24 -0.391849 1 Ce py 93 -0.366748 1 Ce fxxy
100 -0.262566 1 Ce fyzz 98 -0.249292 1 Ce fyyy
140 -0.249216 2 Cl py 137 -0.144841 2 Cl py
Vector 31 Occ=0.000000D+00 E=-8.076110D-02
MO Center= 6.6D-01, -8.3D-05, -1.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.578466 1 Ce s 10 -2.212799 1 Ce s
29 -1.022593 1 Ce px 56 -0.820267 1 Ce dxx
129 0.644042 2 Cl s 122 0.496539 2 Cl s
50 -0.393687 1 Ce dxx 8 -0.256428 1 Ce s
61 -0.204518 1 Ce dzz 59 -0.198002 1 Ce dyy
Vector 32 Occ=0.000000D+00 E=-6.615552D-02
MO Center= -1.8D+00, 3.9D-05, 1.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.374054 1 Ce s 10 -2.077632 1 Ce s
26 -1.164973 1 Ce px 29 1.109466 1 Ce px
59 -0.991850 1 Ce dyy 61 -0.985370 1 Ce dzz
122 -0.841393 2 Cl s 97 0.632819 1 Ce fxzz
95 0.601249 1 Ce fxyy 8 -0.517427 1 Ce s
Vector 33 Occ=0.000000D+00 E=-1.110797D-02
MO Center= 1.1D+00, 2.7D-04, 1.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.429697 1 Ce s 129 -2.176125 2 Cl s
130 2.012611 2 Cl px 26 -1.810292 1 Ce px
122 1.434683 2 Cl s 29 1.243132 1 Ce px
92 0.920255 1 Ce fxxx 23 0.640875 1 Ce px
56 -0.630264 1 Ce dxx 139 -0.612981 2 Cl px
Vector 34 Occ=0.000000D+00 E=-8.720873D-03
MO Center= 2.0D+00, -1.1D-05, -9.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.701815 2 Cl pz 28 -0.782393 1 Ce pz
141 -0.732963 2 Cl pz 31 -0.545357 1 Ce pz
99 0.443109 1 Ce fyyz 101 0.391783 1 Ce fzzz
64 -0.353461 1 Ce fxxz 74 -0.239468 1 Ce fxxz
84 -0.189541 1 Ce fxxz 52 -0.185845 1 Ce dxz
Vector 35 Occ=0.000000D+00 E=-7.363961D-03
MO Center= 2.2D+00, -1.8D-04, -1.2D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.781084 2 Cl py 27 -0.983552 1 Ce py
140 -0.773390 2 Cl py 30 -0.544540 1 Ce py
100 0.495430 1 Ce fyzz 98 0.442446 1 Ce fyyy
93 0.298204 1 Ce fxxy 24 0.242378 1 Ce py
51 -0.190624 1 Ce dxy 57 -0.181245 1 Ce dxy
Vector 36 Occ=0.000000D+00 E= 3.173453D-03
MO Center= 1.2D+00, -4.2D-05, 1.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.210091 1 Ce s 129 -4.172346 2 Cl s
29 2.183414 1 Ce px 122 2.120599 2 Cl s
26 -1.194992 1 Ce px 59 -1.012178 1 Ce dyy
61 -1.010703 1 Ce dzz 10 0.670152 1 Ce s
139 0.659027 2 Cl px 92 0.619626 1 Ce fxxx
Vector 37 Occ=0.000000D+00 E= 3.839858D-03
MO Center= -5.7D-01, -5.1D-05, -1.6D-04, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.727496 1 Ce fxyz 96 1.386676 1 Ce fxyz
76 1.254699 1 Ce fxyz 86 1.193391 1 Ce fxyz
152 0.052471 2 Cl dyz
Vector 38 Occ=0.000000D+00 E= 5.130847D-03
MO Center= -2.1D-01, 1.0D-05, -2.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.969871 1 Ce fxxz 94 0.947104 1 Ce fxxz
84 0.713181 1 Ce fxxz 74 0.709062 1 Ce fxxz
132 0.629288 2 Cl pz 69 -0.610097 1 Ce fyyz
28 -0.495502 1 Ce pz 79 -0.433591 1 Ce fyyz
89 -0.382976 1 Ce fyyz 141 -0.322960 2 Cl pz
Vector 39 Occ=0.000000D+00 E= 1.067727D-02
MO Center= -4.3D-01, -1.8D-03, -1.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.284903 2 Cl s 9 1.238803 1 Ce s
122 0.883742 2 Cl s 97 0.845557 1 Ce fxzz
65 -0.831868 1 Ce fxyy 67 0.811561 1 Ce fxzz
130 0.772369 2 Cl px 29 0.603224 1 Ce px
75 -0.602461 1 Ce fxyy 77 0.592487 1 Ce fxzz
Vector 40 Occ=0.000000D+00 E= 1.115815D-02
MO Center= -5.6D-01, 1.8D-03, 5.4D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.075489 1 Ce fyzz 100 0.988650 1 Ce fyzz
80 0.784121 1 Ce fyzz 90 0.755840 1 Ce fyzz
63 -0.291137 1 Ce fxxy 27 -0.264748 1 Ce py
68 -0.261192 1 Ce fyyy 73 -0.206958 1 Ce fxxy
83 -0.198112 1 Ce fxxy 131 -0.196782 2 Cl py
Vector 41 Occ=0.000000D+00 E= 1.808031D-02
MO Center= -5.6D-01, 4.6D-05, 3.3D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.878798 1 Ce fyyz 99 0.814131 1 Ce fyyz
79 0.639777 1 Ce fyyz 89 0.630330 1 Ce fyyz
71 -0.416559 1 Ce fzzz 64 0.370685 1 Ce fxxz
94 0.350498 1 Ce fxxz 101 -0.303210 1 Ce fzzz
81 -0.301557 1 Ce fzzz 91 -0.285276 1 Ce fzzz
Vector 42 Occ=0.000000D+00 E= 2.719368D-02
MO Center= -4.4D-01, 6.1D-05, 7.4D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.045605 1 Ce fxxy 63 1.018668 1 Ce fxxy
83 0.754103 1 Ce fxxy 73 0.744652 1 Ce fxxy
27 -0.450237 1 Ce py 68 -0.349317 1 Ce fyyy
131 0.298453 2 Cl py 78 -0.246455 1 Ce fyyy
100 0.242878 1 Ce fyzz 88 -0.208344 1 Ce fyyy
Vector 43 Occ=0.000000D+00 E= 4.894528D-02
MO Center= -8.4D-01, -1.3D-06, -5.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.542359 1 Ce pz 94 -4.355876 1 Ce fxxz
99 -4.369902 1 Ce fyyz 101 -4.359046 1 Ce fzzz
25 -2.871839 1 Ce pz 31 -1.602824 1 Ce pz
89 -0.561662 1 Ce fyyz 91 -0.560722 1 Ce fzzz
84 -0.555480 1 Ce fxxz 132 0.450499 2 Cl pz
Vector 44 Occ=0.000000D+00 E= 5.038378D-02
MO Center= -8.5D-01, -3.4D-04, -6.9D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.555048 1 Ce py 93 -4.359475 1 Ce fxxy
98 -4.379711 1 Ce fyyy 100 -4.333922 1 Ce fyzz
24 -2.899520 1 Ce py 30 -1.621020 1 Ce py
88 -0.560835 1 Ce fyyy 83 -0.552439 1 Ce fxxy
90 -0.513029 1 Ce fyzz 131 0.474414 2 Cl py
Vector 45 Occ=0.000000D+00 E= 5.223357D-02
MO Center= 9.4D-01, 2.2D-04, 3.3D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.245305 2 Cl s 122 -2.206686 2 Cl s
130 -2.138039 2 Cl px 26 -1.856982 1 Ce px
29 -1.034029 1 Ce px 92 0.987344 1 Ce fxxx
10 -0.888745 1 Ce s 9 -0.881208 1 Ce s
65 -0.633288 1 Ce fxyy 97 0.566638 1 Ce fxzz
Vector 46 Occ=0.000000D+00 E= 8.581272D-02
MO Center= -1.2D+00, -5.1D-05, -1.2D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.290579 1 Ce s 56 -5.140262 1 Ce dxx
59 -4.948021 1 Ce dyy 61 -4.930721 1 Ce dzz
10 -3.792777 1 Ce s 26 1.938066 1 Ce px
8 -1.738991 1 Ce s 130 1.265418 2 Cl px
129 -1.233139 2 Cl s 50 -1.107741 1 Ce dxx
Vector 47 Occ=0.000000D+00 E= 1.244275D-01
MO Center= 3.5D-01, 7.3D-05, 1.0D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.151073 1 Ce px 92 -4.964864 1 Ce fxxx
95 -4.948079 1 Ce fxyy 97 -4.912343 1 Ce fxzz
23 -3.337897 1 Ce px 129 -1.013219 2 Cl s
139 0.896494 2 Cl px 56 0.717166 1 Ce dxx
29 -0.712844 1 Ce px 85 -0.692133 1 Ce fxyy
Vector 48 Occ=0.000000D+00 E= 1.817115D-01
MO Center= -5.5D-01, -2.7D-05, -1.3D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.033211 1 Ce dyz 115 -1.314177 1 Ce gyzzz
113 -1.298480 1 Ce gyyyz 106 -1.257510 1 Ce gxxyz
48 -0.654437 1 Ce dyz 42 0.335225 1 Ce dyz
36 0.254639 1 Ce dyz 54 -0.133328 1 Ce dyz
152 0.119141 2 Cl dyz 146 0.029914 2 Cl dyz
Vector 49 Occ=0.000000D+00 E= 1.826939D-01
MO Center= -5.5D-01, -2.4D-05, -7.0D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.044379 1 Ce dzz 59 0.975280 1 Ce dyy
112 -0.658001 1 Ce gyyyy 116 0.652928 1 Ce gzzzz
105 -0.646984 1 Ce gxxyy 107 0.627891 1 Ce gxxzz
26 0.402643 1 Ce px 47 -0.330553 1 Ce dyy
49 0.322513 1 Ce dzz 97 -0.170157 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 2.264462D-01
MO Center= -4.3D-01, -2.0D-04, -1.4D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.404712 1 Ce dxy 110 -1.337213 1 Ce gxyzz
108 -1.309468 1 Ce gxyyy 103 -1.255850 1 Ce gxxxy
45 -0.639871 1 Ce dxy 27 -0.484551 1 Ce py
131 -0.372443 2 Cl py 30 0.364772 1 Ce py
39 0.326254 1 Ce dxy 140 -0.327786 2 Cl py
Vector 51 Occ=0.000000D+00 E= 2.268109D-01
MO Center= -4.2D-01, 1.3D-05, -3.2D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.422871 1 Ce dxz 111 -1.296313 1 Ce gxzzz
109 -1.279185 1 Ce gxyyz 104 -1.230631 1 Ce gxxxz
28 -0.668205 1 Ce pz 46 -0.637995 1 Ce dxz
31 0.386052 1 Ce pz 132 -0.380737 2 Cl pz
101 0.356941 1 Ce fzzz 99 0.344358 1 Ce fyyz
Vector 52 Occ=0.000000D+00 E= 2.824453D-01
MO Center= -6.5D-01, 2.1D-04, 3.7D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 7.090333 1 Ce px 9 5.808156 1 Ce s
129 -3.737679 2 Cl s 23 -3.076294 1 Ce px
122 -2.922803 2 Cl s 95 -2.332680 1 Ce fxyy
92 -2.306301 1 Ce fxxx 97 -2.268839 1 Ce fxzz
56 1.922286 1 Ce dxx 59 -1.843847 1 Ce dyy
Vector 53 Occ=0.000000D+00 E= 3.408602D-01
MO Center= 2.5D+00, -1.5D-05, -4.2D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.970931 1 Ce s 122 2.656497 2 Cl s
139 -2.610515 2 Cl px 130 2.156277 2 Cl px
26 2.107906 1 Ce px 92 -1.802459 1 Ce fxxx
129 -1.558906 2 Cl s 56 -0.963511 1 Ce dxx
95 -0.872637 1 Ce fxyy 121 -0.840989 2 Cl s
Vector 54 Occ=0.000000D+00 E= 3.545187D-01
MO Center= 8.0D-01, 2.1D-05, -3.5D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.440166 1 Ce fxxz 28 -1.973932 1 Ce pz
150 -0.986337 2 Cl dxz 64 -0.613768 1 Ce fxxz
101 0.589290 1 Ce fzzz 99 0.563372 1 Ce fyyz
84 -0.357709 1 Ce fxxz 25 0.348223 1 Ce pz
104 0.332817 1 Ce gxxxz 132 0.327721 2 Cl pz
Vector 55 Occ=0.000000D+00 E= 3.586422D-01
MO Center= 8.8D-01, -1.1D-05, 9.4D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.402787 1 Ce fxxy 27 -1.991122 1 Ce py
149 -1.003880 2 Cl dxy 63 -0.622356 1 Ce fxxy
98 0.624373 1 Ce fyyy 100 0.580088 1 Ce fyzz
140 -0.409390 2 Cl py 131 0.386491 2 Cl py
83 -0.362682 1 Ce fxxy 103 0.334157 1 Ce gxxxy
Vector 56 Occ=0.000000D+00 E= 3.701334D-01
MO Center= 8.2D-01, -2.8D-05, -1.7D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.458977 1 Ce fxyz 152 1.106908 2 Cl dyz
66 -0.885716 1 Ce fxyz 86 -0.826032 1 Ce fxyz
76 -0.477141 1 Ce fxyz 106 0.328504 1 Ce gxxyz
60 -0.247496 1 Ce dyz 146 0.234210 2 Cl dyz
115 0.088747 1 Ce gyzzz 113 0.086011 1 Ce gyyyz
Vector 57 Occ=0.000000D+00 E= 3.714115D-01
MO Center= 8.4D-01, -2.2D-05, 5.1D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.282598 1 Ce fxzz 95 -1.136787 1 Ce fxyy
151 -0.565225 2 Cl dyy 153 0.550242 2 Cl dzz
65 0.457374 1 Ce fxyy 67 -0.431353 1 Ce fxzz
85 0.421999 1 Ce fxyy 87 -0.408622 1 Ce fxzz
75 0.247993 1 Ce fxyy 77 -0.232526 1 Ce fxzz
Vector 58 Occ=0.000000D+00 E= 3.880090D-01
MO Center= 2.0D+00, 2.7D-05, -9.6D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.258065 2 Cl pz 132 -1.426023 2 Cl pz
138 -1.107531 2 Cl pz 28 -0.707086 1 Ce pz
25 0.414673 1 Ce pz 31 0.380528 1 Ce pz
94 0.370327 1 Ce fxxz 104 -0.299724 1 Ce gxxxz
125 0.214996 2 Cl pz 84 -0.172665 1 Ce fxxz
Vector 59 Occ=0.000000D+00 E= 3.887530D-01
MO Center= 2.0D+00, 4.6D-05, 1.5D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.244296 2 Cl py 131 -1.412216 2 Cl py
137 -1.104501 2 Cl py 27 -0.823566 1 Ce py
93 0.481856 1 Ce fxxy 24 0.436268 1 Ce py
30 0.385066 1 Ce py 103 -0.288879 1 Ce gxxxy
124 0.215718 2 Cl py 63 -0.198717 1 Ce fxxy
Vector 60 Occ=0.000000D+00 E= 4.321223D-01
MO Center= -5.9D-01, -2.7D-05, -5.6D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.398241 1 Ce fyzz 70 -0.782169 1 Ce fyzz
98 -0.751671 1 Ce fyyy 90 -0.699228 1 Ce fyzz
80 -0.425425 1 Ce fyzz 68 0.264259 1 Ce fyyy
88 0.228146 1 Ce fyyy 78 0.142945 1 Ce fyyy
27 -0.078109 1 Ce py 24 0.046361 1 Ce py
Vector 61 Occ=0.000000D+00 E= 4.327044D-01
MO Center= -5.9D-01, -2.3D-05, -5.8D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.323220 1 Ce fyyz 101 -0.825285 1 Ce fzzz
69 -0.786987 1 Ce fyyz 89 -0.716568 1 Ce fyyz
79 -0.427167 1 Ce fyyz 71 0.265018 1 Ce fzzz
91 0.230495 1 Ce fzzz 81 0.142008 1 Ce fzzz
28 0.071255 1 Ce pz 109 -0.055408 1 Ce gxyyz
Vector 62 Occ=0.000000D+00 E= 4.341909D-01
MO Center= 2.1D+00, -2.3D-05, -2.4D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.822760 2 Cl s 129 -4.314109 2 Cl s
121 -3.636364 2 Cl s 26 3.209912 1 Ce px
148 -2.638942 2 Cl dxx 151 -2.112145 2 Cl dyy
153 -2.120420 2 Cl dzz 9 1.575075 1 Ce s
95 -1.559480 1 Ce fxyy 97 -1.555605 1 Ce fxzz
Vector 63 Occ=0.000000D+00 E= 4.805622D-01
MO Center= 5.6D-01, 1.2D-05, 1.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.008070 1 Ce fxyz 152 -1.074128 2 Cl dyz
66 -0.906674 1 Ce fxyz 86 -0.761127 1 Ce fxyz
76 -0.486387 1 Ce fxyz 106 -0.442997 1 Ce gxxyz
146 -0.250893 2 Cl dyz 60 0.237049 1 Ce dyz
48 -0.042207 1 Ce dyz 113 -0.039148 1 Ce gyyyz
Vector 64 Occ=0.000000D+00 E= 4.810879D-01
MO Center= 5.3D-01, 6.6D-06, 2.3D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.610997 1 Ce fxzz 95 -1.412479 1 Ce fxyy
151 0.542737 2 Cl dyy 153 -0.522029 2 Cl dzz
65 0.464526 1 Ce fxyy 67 -0.458161 1 Ce fxzz
85 0.394422 1 Ce fxyy 87 -0.385987 1 Ce fxzz
9 -0.277818 1 Ce s 75 0.250335 1 Ce fxyy
Vector 65 Occ=0.000000D+00 E= 5.317408D-01
MO Center= 5.4D-01, -5.7D-05, -9.8D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.576064 1 Ce px 9 -7.385745 1 Ce s
122 -5.476562 2 Cl s 92 -4.233515 1 Ce fxxx
97 -3.564345 1 Ce fxzz 95 -3.519737 1 Ce fxyy
56 2.657586 1 Ce dxx 59 2.498453 1 Ce dyy
61 2.501495 1 Ce dzz 121 2.108616 2 Cl s
Vector 66 Occ=0.000000D+00 E= 5.611218D-01
MO Center= -6.1D-01, -1.0D-05, 2.3D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.915236 1 Ce pz 99 -9.587937 1 Ce fyyz
101 -9.576610 1 Ce fzzz 94 -9.464802 1 Ce fxxz
84 -2.001870 1 Ce fxxz 89 -1.987527 1 Ce fyyz
91 -1.990408 1 Ce fzzz 25 -1.782885 1 Ce pz
22 1.211102 1 Ce pz 31 -0.938606 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 5.634750D-01
MO Center= -6.1D-01, 1.8D-03, -2.2D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.946017 1 Ce py 98 -9.612854 1 Ce fyyy
100 -9.595475 1 Ce fyzz 93 -9.480827 1 Ce fxxy
83 -2.020662 1 Ce fxxy 90 -2.012977 1 Ce fyzz
88 -2.002906 1 Ce fyyy 24 -1.739879 1 Ce py
21 1.198346 1 Ce py 30 -0.937188 1 Ce py
Vector 68 Occ=0.000000D+00 E= 5.697719D-01
MO Center= -1.3D+00, -1.7D-03, -2.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 13.049495 1 Ce px 9 9.080207 1 Ce s
92 -6.956104 1 Ce fxxx 95 -6.619439 1 Ce fxyy
97 -6.549723 1 Ce fxzz 59 -2.990242 1 Ce dyy
61 -2.997960 1 Ce dzz 56 -2.781878 1 Ce dxx
8 -1.543453 1 Ce s 87 -1.463904 1 Ce fxzz
Vector 69 Occ=0.000000D+00 E= 6.390902D-01
MO Center= 4.6D-01, 7.4D-06, 8.1D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.921849 1 Ce pz 94 1.412508 1 Ce fxxz
101 -1.346515 1 Ce fzzz 99 -1.335588 1 Ce fyyz
150 1.226191 2 Cl dxz 104 -0.985958 1 Ce gxxxz
58 0.969620 1 Ce dxz 141 -0.870540 2 Cl pz
25 -0.621642 1 Ce pz 64 -0.498077 1 Ce fxxz
Vector 70 Occ=0.000000D+00 E= 6.423166D-01
MO Center= 4.4D-01, 5.6D-05, 2.4D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.766944 1 Ce py 93 1.514016 1 Ce fxxy
98 -1.268751 1 Ce fyyy 100 -1.252633 1 Ce fyzz
149 1.217699 2 Cl dxy 103 -0.981988 1 Ce gxxxy
57 0.969965 1 Ce dxy 140 -0.863832 2 Cl py
24 -0.626161 1 Ce py 63 -0.511420 1 Ce fxxy
Vector 71 Occ=0.000000D+00 E= 6.770749D-01
MO Center= 1.5D-01, -2.6D-05, -5.0D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.767233 1 Ce px 95 -10.220585 1 Ce fxyy
97 -10.203539 1 Ce fxzz 92 -8.002491 1 Ce fxxx
23 -4.084508 1 Ce px 122 -2.898190 2 Cl s
56 2.562268 1 Ce dxx 82 -1.250991 1 Ce fxxx
129 -1.197406 2 Cl s 87 -0.922234 1 Ce fxzz
Vector 72 Occ=0.000000D+00 E= 8.363184D-01
MO Center= 6.4D-01, -1.5D-06, 9.1D-07, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.837586 2 Cl s 23 3.096939 1 Ce px
121 -2.845751 2 Cl s 26 -2.729961 1 Ce px
139 -2.655470 2 Cl px 56 -2.371602 1 Ce dxx
151 -1.977639 2 Cl dyy 153 -1.976120 2 Cl dzz
92 -1.365559 1 Ce fxxx 95 1.205599 1 Ce fxyy
Vector 73 Occ=0.000000D+00 E= 1.146358D+00
MO Center= -5.8D-01, -7.7D-05, -1.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.343352 1 Ce gyyzz 112 -0.826887 1 Ce gyyyy
116 -0.743096 1 Ce gzzzz 8 -0.315807 1 Ce s
53 0.220067 1 Ce dyy 105 -0.194192 1 Ce gxxyy
7 -0.167508 1 Ce s 50 0.141541 1 Ce dxx
55 0.093017 1 Ce dzz 49 0.089603 1 Ce dzz
Vector 74 Occ=0.000000D+00 E= 1.146390D+00
MO Center= -5.8D-01, -5.6D-05, -1.5D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.973895 1 Ce gyyyz 115 -2.939677 1 Ce gyzzz
106 0.179581 1 Ce gxxyz 110 0.099014 1 Ce gxyzz
54 -0.046675 1 Ce dyz 114 0.041611 1 Ce gyyzz
108 -0.034282 1 Ce gxyyy 109 -0.032972 1 Ce gxyyz
Vector 75 Occ=0.000000D+00 E= 1.147185D+00
MO Center= -5.8D-01, 6.5D-05, 1.3D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.191955 1 Ce gxyzz 108 -2.171292 1 Ce gxyyy
103 -0.138936 1 Ce gxxxy 51 0.125133 1 Ce dxy
115 0.048948 1 Ce gyzzz 113 -0.045700 1 Ce gyyyz
114 0.030787 1 Ce gyyzz 57 0.027771 1 Ce dxy
45 -0.027323 1 Ce dxy
Vector 76 Occ=0.000000D+00 E= 1.147539D+00
MO Center= -5.8D-01, 4.6D-05, 8.7D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.292736 1 Ce gxyyz 111 -2.072689 1 Ce gxzzz
28 0.053505 1 Ce pz 114 0.048908 1 Ce gyyzz
104 0.040365 1 Ce gxxxz 101 -0.039918 1 Ce fzzz
52 -0.031299 1 Ce dxz 94 -0.031426 1 Ce fxxz
89 -0.028682 1 Ce fyyz 25 0.026663 1 Ce pz
Vector 77 Occ=0.000000D+00 E= 1.159501D+00
MO Center= -5.4D-01, 5.4D-06, 1.5D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.916689 1 Ce gxxyz 113 -0.947064 1 Ce gyyyz
115 -0.822663 1 Ce gyzzz 54 -0.295873 1 Ce dyz
152 -0.133273 2 Cl dyz 146 -0.106686 2 Cl dyz
96 0.090618 1 Ce fxyz 48 0.062978 1 Ce dyz
60 -0.035923 1 Ce dyz
Vector 78 Occ=0.000000D+00 E= 1.160187D+00
MO Center= -5.4D-01, 2.8D-06, 1.2D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.489256 1 Ce gxxzz 105 3.401264 1 Ce gxxyy
112 -0.454501 1 Ce gyyyy 116 0.456643 1 Ce gzzzz
26 0.174956 1 Ce px 53 -0.143088 1 Ce dyy
97 -0.143039 1 Ce fxzz 55 0.121914 1 Ce dzz
114 0.111448 1 Ce gyyzz 153 0.089495 2 Cl dzz
Vector 79 Occ=0.000000D+00 E= 1.226075D+00
MO Center= -3.1D-01, 8.4D-06, -3.5D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.820375 1 Ce gxyyz 111 3.794974 1 Ce gxzzz
52 -1.796835 1 Ce dxz 104 -1.529712 1 Ce gxxxz
28 -0.903859 1 Ce pz 58 -0.707288 1 Ce dxz
99 0.525717 1 Ce fyyz 101 0.528048 1 Ce fzzz
150 -0.441272 2 Cl dxz 46 0.327207 1 Ce dxz
Vector 80 Occ=0.000000D+00 E= 1.229240D+00
MO Center= -3.1D-01, -5.4D-06, 6.9D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.813667 1 Ce gxyyy 110 3.758157 1 Ce gxyzz
51 -1.800992 1 Ce dxy 103 -1.532759 1 Ce gxxxy
27 -0.922806 1 Ce py 57 -0.703284 1 Ce dxy
98 0.539997 1 Ce fyyy 100 0.537574 1 Ce fyzz
149 -0.440314 2 Cl dxy 45 0.332447 1 Ce dxy
Vector 81 Occ=0.000000D+00 E= 1.235396D+00
MO Center= -5.9D-01, -1.6D-05, -8.8D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.176660 1 Ce dyz 113 -5.781953 1 Ce gyyyz
115 -5.810333 1 Ce gyzzz 106 -5.500740 1 Ce gxxyz
60 1.323390 1 Ce dyz 48 -1.228581 1 Ce dyz
36 -0.577003 1 Ce dyz 42 0.211286 1 Ce dyz
152 -0.031269 2 Cl dyz
Vector 82 Occ=0.000000D+00 E= 1.238294D+00
MO Center= -5.9D-01, -1.5D-05, 8.8D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -3.651447 1 Ce dzz 53 3.555534 1 Ce dyy
116 2.960568 1 Ce gzzzz 105 -2.939486 1 Ce gxxyy
112 -2.843241 1 Ce gyyyy 107 2.601370 1 Ce gxxzz
61 -0.679879 1 Ce dzz 59 0.641287 1 Ce dyy
47 -0.626812 1 Ce dyy 49 0.617922 1 Ce dzz
Vector 83 Occ=0.000000D+00 E= 1.263056D+00
MO Center= -2.6D-01, 1.9D-05, 3.3D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.272589 1 Ce px 107 -3.497270 1 Ce gxxzz
105 -3.363798 1 Ce gxxyy 122 -3.052556 2 Cl s
95 -2.696333 1 Ce fxyy 97 -2.692354 1 Ce fxzz
114 2.138228 1 Ce gyyzz 92 -1.853354 1 Ce fxxx
50 1.576172 1 Ce dxx 56 1.312710 1 Ce dxx
Vector 84 Occ=0.000000D+00 E= 1.265890D+00
MO Center= -4.7D-01, 6.9D-06, -4.1D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.980861 1 Ce dxz 104 -6.403613 1 Ce gxxxz
111 -5.145385 1 Ce gxzzz 109 -5.106329 1 Ce gxyyz
58 1.420195 1 Ce dxz 46 -1.202509 1 Ce dxz
34 -0.557867 1 Ce dxz 28 -0.386422 1 Ce pz
132 -0.304366 2 Cl pz 40 0.212209 1 Ce dxz
Vector 85 Occ=0.000000D+00 E= 1.272461D+00
MO Center= -4.7D-01, 2.6D-06, 1.9D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.039973 1 Ce dxy 103 -6.425285 1 Ce gxxxy
110 -5.284435 1 Ce gxyzz 108 -5.127447 1 Ce gxyyy
57 1.415293 1 Ce dxy 45 -1.227870 1 Ce dxy
33 -0.557770 1 Ce dxy 27 -0.406762 1 Ce py
131 -0.302657 2 Cl py 39 0.217797 1 Ce dxy
Vector 86 Occ=0.000000D+00 E= 1.409334D+00
MO Center= 1.4D-01, -4.7D-06, -1.1D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.135439 2 Cl s 26 -4.408912 1 Ce px
9 3.156837 1 Ce s 50 3.110529 1 Ce dxx
102 -3.070144 1 Ce gxxxx 114 2.685048 1 Ce gyyzz
95 2.638113 1 Ce fxyy 97 2.632572 1 Ce fxzz
23 -2.579796 1 Ce px 92 2.109162 1 Ce fxxx
Vector 87 Occ=0.000000D+00 E= 1.646104D+00
MO Center= 1.8D+00, -4.1D-06, -8.4D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.323105 2 Cl s 26 4.357359 1 Ce px
148 -4.126917 2 Cl dxx 151 -3.968848 2 Cl dyy
153 -3.968929 2 Cl dzz 23 3.398046 1 Ce px
95 -3.097443 1 Ce fxyy 97 -3.097963 1 Ce fxzz
92 -2.541310 1 Ce fxxx 82 -2.340011 1 Ce fxxx
Vector 88 Occ=0.000000D+00 E= 1.669525D+00
MO Center= -5.9D-01, 1.8D-06, 3.8D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.156456 1 Ce pz 25 11.170897 1 Ce pz
94 -10.285924 1 Ce fxxz 99 -10.292743 1 Ce fyyz
101 -10.294919 1 Ce fzzz 84 -7.369327 1 Ce fxxz
89 -7.365627 1 Ce fyyz 91 -7.358150 1 Ce fzzz
19 -2.047465 1 Ce pz 74 -1.172021 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.673112D+00
MO Center= -5.9D-01, 2.6D-05, 1.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.135702 1 Ce py 24 11.240514 1 Ce py
93 -10.281791 1 Ce fxxy 98 -10.286063 1 Ce fyyy
100 -10.286057 1 Ce fyzz 83 -7.396545 1 Ce fxxy
88 -7.400857 1 Ce fyyy 90 -7.418830 1 Ce fyzz
18 -2.062826 1 Ce py 73 -1.180953 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.738993D+00
MO Center= -6.6D-01, -1.8D-05, -2.7D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.037985 1 Ce px 92 -11.456132 1 Ce fxxx
95 -10.902695 1 Ce fxyy 97 -10.899689 1 Ce fxzz
23 9.856578 1 Ce px 82 -6.933514 1 Ce fxxx
85 -6.911298 1 Ce fxyy 87 -6.941713 1 Ce fxzz
9 2.790007 1 Ce s 122 -2.472463 2 Cl s
Vector 91 Occ=0.000000D+00 E= 1.978563D+00
MO Center= -5.4D-01, -1.3D-05, -3.2D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.936532 1 Ce fxyz 96 -2.255410 1 Ce fxyz
66 -1.733970 1 Ce fxyz 76 -1.668972 1 Ce fxyz
146 0.222517 2 Cl dyz 152 -0.050805 2 Cl dyz
106 0.047017 1 Ce gxxyz
Vector 92 Occ=0.000000D+00 E= 1.983847D+00
MO Center= -5.4D-01, -4.1D-05, -7.4D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -2.477374 1 Ce fxzz 85 2.451492 1 Ce fxyy
97 1.329576 1 Ce fxzz 95 -0.918800 1 Ce fxyy
67 0.885209 1 Ce fxzz 77 0.861627 1 Ce fxzz
65 -0.846925 1 Ce fxyy 75 -0.807946 1 Ce fxyy
26 -0.320004 1 Ce px 122 0.130518 2 Cl s
Vector 93 Occ=0.000000D+00 E= 1.985256D+00
MO Center= -5.8D-01, 5.5D-06, 7.5D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.053643 1 Ce fyyz 99 -1.444519 1 Ce fyyz
69 -1.083097 1 Ce fyyz 79 -1.050065 1 Ce fyyz
91 -0.998512 1 Ce fzzz 101 0.410924 1 Ce fzzz
71 0.345943 1 Ce fzzz 81 0.332626 1 Ce fzzz
84 -0.158033 1 Ce fxxz 87 -0.088076 1 Ce fxzz
Vector 94 Occ=0.000000D+00 E= 1.985575D+00
MO Center= -5.8D-01, 3.3D-05, 7.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.030852 1 Ce fyzz 100 -1.492294 1 Ce fyzz
70 -1.081482 1 Ce fyzz 80 -1.055554 1 Ce fyzz
88 -1.025931 1 Ce fyyy 98 0.371046 1 Ce fyyy
68 0.343443 1 Ce fyyy 78 0.322380 1 Ce fyyy
83 -0.201782 1 Ce fxxy 27 0.122662 1 Ce py
Vector 95 Occ=0.000000D+00 E= 2.023468D+00
MO Center= -4.4D-01, 6.9D-06, -1.1D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.159903 1 Ce fxxz 94 -1.339082 1 Ce fxxz
64 -1.068046 1 Ce fxxz 74 -0.997278 1 Ce fxxz
91 -0.766790 1 Ce fzzz 101 0.678674 1 Ce fzzz
99 0.601377 1 Ce fyyz 89 -0.589719 1 Ce fyyz
28 -0.553498 1 Ce pz 144 -0.383486 2 Cl dxz
Vector 96 Occ=0.000000D+00 E= 2.034923D+00
MO Center= -4.3D-01, 6.0D-08, 2.1D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.189424 1 Ce fxxy 93 -1.270778 1 Ce fxxy
63 -1.071134 1 Ce fxxy 73 -0.998792 1 Ce fxxy
88 -0.729773 1 Ce fyyy 98 0.725781 1 Ce fyyy
100 0.638858 1 Ce fyzz 27 -0.627136 1 Ce py
90 -0.534521 1 Ce fyzz 143 -0.391602 2 Cl dxy
Vector 97 Occ=0.000000D+00 E= 2.159336D+00
MO Center= -2.9D-01, 5.0D-06, 8.5D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.075671 1 Ce px 122 -3.645945 2 Cl s
95 -3.337208 1 Ce fxyy 97 -3.274572 1 Ce fxzz
85 2.144165 1 Ce fxyy 23 -1.997311 1 Ce px
87 1.992864 1 Ce fxzz 56 1.497595 1 Ce dxx
139 1.299393 2 Cl px 82 -1.196161 1 Ce fxxx
Vector 98 Occ=0.000000D+00 E= 2.201054D+00
MO Center= 2.0D+00, -4.8D-07, -5.6D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.102847 2 Cl pz 135 1.972093 2 Cl pz
28 -1.366509 1 Ce pz 141 1.225471 2 Cl pz
94 0.931653 1 Ce fxxz 125 -0.781510 2 Cl pz
99 0.686102 1 Ce fyyz 101 0.686485 1 Ce fzzz
132 -0.584236 2 Cl pz 104 0.423698 1 Ce gxxxz
Vector 99 Occ=0.000000D+00 E= 2.201276D+00
MO Center= 2.0D+00, -3.2D-06, -2.2D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.101768 2 Cl py 134 1.970898 2 Cl py
27 -1.361422 1 Ce py 140 1.224037 2 Cl py
93 0.934882 1 Ce fxxy 124 -0.780973 2 Cl py
98 0.681297 1 Ce fyyy 100 0.683150 1 Ce fyzz
131 -0.583620 2 Cl py 103 0.426387 1 Ce gxxxy
Vector 100 Occ=0.000000D+00 E= 2.252238D+00
MO Center= -2.0D-01, -3.1D-06, -7.5D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.903706 1 Ce gxxzz 105 -3.859184 1 Ce gxxyy
8 3.805945 1 Ce s 114 -3.697228 1 Ce gyyzz
9 -3.271408 1 Ce s 55 2.246499 1 Ce dzz
53 2.185077 1 Ce dyy 26 2.147095 1 Ce px
50 1.995653 1 Ce dxx 49 -1.933768 1 Ce dzz
Vector 101 Occ=0.000000D+00 E= 2.311361D+00
MO Center= 2.0D+00, 1.0D-07, 5.5D-07, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.904733 2 Cl dyz 152 -1.211371 2 Cl dyz
86 -0.671227 1 Ce fxyz 96 0.544467 1 Ce fxyz
106 0.415636 1 Ce gxxyz 66 0.206384 1 Ce fxyz
76 0.181327 1 Ce fxyz 113 -0.149568 1 Ce gyyyz
115 -0.149792 1 Ce gyzzz 60 0.107926 1 Ce dyz
Vector 102 Occ=0.000000D+00 E= 2.311423D+00
MO Center= 2.0D+00, 9.9D-08, 1.2D-06, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.952570 2 Cl dyy 147 -0.951739 2 Cl dzz
151 -0.610383 2 Cl dyy 153 0.600839 2 Cl dzz
85 -0.351362 1 Ce fxyy 87 0.328957 1 Ce fxzz
95 0.282038 1 Ce fxyy 97 -0.266031 1 Ce fxzz
105 0.213208 1 Ce gxxyy 107 -0.203045 1 Ce gxxzz
Vector 103 Occ=0.000000D+00 E= 2.446403D+00
MO Center= 1.8D+00, -6.9D-06, -1.3D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.649640 1 Ce px 122 -2.367059 2 Cl s
92 -1.985420 1 Ce fxxx 136 -1.712600 2 Cl px
85 -1.690521 1 Ce fxyy 87 -1.673102 1 Ce fxzz
23 1.598844 1 Ce px 9 -1.534695 1 Ce s
133 1.289013 2 Cl px 139 1.202905 2 Cl px
Vector 104 Occ=0.000000D+00 E= 2.463802D+00
MO Center= 1.9D+00, 3.5D-07, 1.5D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.886704 2 Cl dxz 150 -1.551980 2 Cl dxz
104 -0.839266 1 Ce gxxxz 94 -0.781957 1 Ce fxxz
28 -0.751560 1 Ce pz 84 0.709323 1 Ce fxxz
99 0.505673 1 Ce fyyz 101 0.505429 1 Ce fzzz
25 0.499203 1 Ce pz 58 -0.432146 1 Ce dxz
Vector 105 Occ=0.000000D+00 E= 2.464422D+00
MO Center= 1.9D+00, 8.5D-06, 1.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.884602 2 Cl dxy 149 -1.551822 2 Cl dxy
103 -0.843349 1 Ce gxxxy 93 -0.777607 1 Ce fxxy
27 -0.768207 1 Ce py 83 0.734238 1 Ce fxxy
98 0.518319 1 Ce fyyy 100 0.516724 1 Ce fyzz
24 0.485631 1 Ce py 57 -0.433172 1 Ce dxy
Vector 106 Occ=0.000000D+00 E= 2.868490D+00
MO Center= 1.3D+00, 3.2D-06, 5.8D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.169468 2 Cl s 23 2.921266 1 Ce px
26 -2.527562 1 Ce px 102 -2.203808 1 Ce gxxxx
136 -1.873386 2 Cl px 121 -1.621865 2 Cl s
50 1.558741 1 Ce dxx 85 -1.536820 1 Ce fxyy
87 -1.533564 1 Ce fxzz 95 1.439526 1 Ce fxyy
Vector 107 Occ=0.000000D+00 E= 3.719151D+00
MO Center= -6.8D-01, 5.6D-04, -3.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 18.937995 1 Ce pz 84 -14.142514 1 Ce fxxz
89 -14.135139 1 Ce fyyz 91 -14.135011 1 Ce fzzz
28 11.315688 1 Ce pz 22 8.815392 1 Ce pz
94 -7.870251 1 Ce fxxz 99 -7.876763 1 Ce fyyz
101 -7.876608 1 Ce fzzz 19 -5.373315 1 Ce pz
Vector 108 Occ=0.000000D+00 E= 3.727646D+00
MO Center= -6.4D-01, 1.1D-04, 1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 18.655612 1 Ce py 83 -13.945001 1 Ce fxxy
88 -13.939837 1 Ce fyyy 90 -13.950265 1 Ce fyzz
27 11.141129 1 Ce py 21 8.747874 1 Ce py
93 -7.745781 1 Ce fxxy 98 -7.752913 1 Ce fyyy
100 -7.749923 1 Ce fyzz 18 -5.308948 1 Ce py
Vector 109 Occ=0.000000D+00 E= 3.727828D+00
MO Center= -5.9D-01, -6.0D-04, -1.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 11.967973 1 Ce dyz 106 -7.065824 1 Ce gxxyz
113 -7.086916 1 Ce gyyyz 115 -7.090227 1 Ce gyzzz
48 -6.476390 1 Ce dyz 24 4.706849 1 Ce py
83 -3.518553 1 Ce fxxy 88 -3.517212 1 Ce fyyy
90 -3.519843 1 Ce fyzz 27 2.811689 1 Ce py
Vector 110 Occ=0.000000D+00 E= 3.738388D+00
MO Center= -5.9D-01, -2.4D-04, 7.3D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.205024 1 Ce dzz 53 6.115317 1 Ce dyy
105 -3.689000 1 Ce gxxyy 116 3.670888 1 Ce gzzzz
112 -3.622493 1 Ce gyyyy 107 3.584593 1 Ce gxxzz
49 3.357208 1 Ce dzz 47 -3.320455 1 Ce dyy
43 -0.961952 1 Ce dzz 41 0.947238 1 Ce dyy
Vector 111 Occ=0.000000D+00 E= 3.748385D+00
MO Center= -4.9D-01, 1.6D-04, -4.8D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.229119 1 Ce dxz 104 -7.332824 1 Ce gxxxz
109 -7.278593 1 Ce gxyyz 111 -7.281973 1 Ce gxzzz
46 -6.562927 1 Ce dxz 25 -4.156510 1 Ce pz
84 3.141307 1 Ce fxxz 89 3.139210 1 Ce fyyz
91 3.137369 1 Ce fzzz 28 -2.656690 1 Ce pz
Vector 112 Occ=0.000000D+00 E= 3.766417D+00
MO Center= -5.3D-01, -4.7D-04, 2.5D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.413366 1 Ce dxy 103 -7.438107 1 Ce gxxxy
108 -7.383217 1 Ce gxyyy 110 -7.387675 1 Ce gxyzz
45 -6.678517 1 Ce dxy 24 -2.349006 1 Ce py
39 1.897206 1 Ce dxy 83 1.795074 1 Ce fxxy
88 1.787220 1 Ce fyyy 90 1.788864 1 Ce fyzz
Vector 113 Occ=0.000000D+00 E= 3.769786D+00
MO Center= -4.5D-01, 4.8D-04, 7.6D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.900662 1 Ce px 82 -14.633619 1 Ce fxxx
85 -14.500351 1 Ce fxyy 87 -14.511900 1 Ce fxzz
26 13.765761 1 Ce px 95 -9.186070 1 Ce fxyy
97 -9.184308 1 Ce fxzz 20 9.028605 1 Ce px
92 -8.746671 1 Ce fxxx 17 -5.514884 1 Ce px
Vector 114 Occ=0.000000D+00 E= 3.928864D+00
MO Center= -5.7D-01, -1.7D-06, -1.5D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 8.007836 1 Ce dxx 102 -5.395641 1 Ce gxxxx
114 4.501424 1 Ce gyyzz 44 -4.207857 1 Ce dxx
26 4.139989 1 Ce px 53 -4.026184 1 Ce dyy
55 -3.884072 1 Ce dzz 23 3.650972 1 Ce px
92 -3.186431 1 Ce fxxx 85 -2.884987 1 Ce fxyy
Vector 115 Occ=0.000000D+00 E= 4.411387D+00
MO Center= 2.0D+00, -2.0D-07, -4.7D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.402263 2 Cl s 121 7.230035 2 Cl s
151 -3.930114 2 Cl dyy 153 -3.930081 2 Cl dzz
148 -3.883249 2 Cl dxx 120 -3.622945 2 Cl s
142 -3.208101 2 Cl dxx 145 -3.187816 2 Cl dyy
147 -3.187820 2 Cl dzz 26 -1.957722 1 Ce px
Vector 116 Occ=0.000000D+00 E= 6.426541D+00
MO Center= -5.8D-01, -3.1D-06, -1.7D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.827584 1 Ce fxyz 66 -3.819826 1 Ce fxyz
86 -3.559899 1 Ce fxyz 96 1.094052 1 Ce fxyz
80 -0.056029 1 Ce fyzz 152 -0.044930 2 Cl dyz
70 0.035685 1 Ce fyzz 90 0.028400 1 Ce fyzz
Vector 117 Occ=0.000000D+00 E= 6.432140D+00
MO Center= -5.9D-01, -6.8D-05, 9.2D-07, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.693678 1 Ce fyzz 70 -2.389941 1 Ce fyzz
90 -2.076114 1 Ce fyzz 78 -1.028626 1 Ce fyyy
88 0.800490 1 Ce fyyy 100 0.746533 1 Ce fyzz
68 0.709752 1 Ce fyyy 83 0.394937 1 Ce fxxy
73 -0.345246 1 Ce fxxy 63 0.257430 1 Ce fxxy
Vector 118 Occ=0.000000D+00 E= 6.433163D+00
MO Center= -5.8D-01, 6.4D-05, -3.3D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.145394 1 Ce fxzz 75 -2.653988 1 Ce fxyy
67 -2.026886 1 Ce fxzz 65 1.774806 1 Ce fxyy
85 1.769485 1 Ce fxyy 87 -1.771686 1 Ce fxzz
97 0.741218 1 Ce fxzz 95 -0.346903 1 Ce fxyy
26 -0.278425 1 Ce px 82 0.224983 1 Ce fxxx
Vector 119 Occ=0.000000D+00 E= 6.436928D+00
MO Center= -5.9D-01, -5.1D-06, 2.7D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.676170 1 Ce fyyz 69 -2.416172 1 Ce fyyz
89 -2.269182 1 Ce fyyz 81 -0.947074 1 Ce fzzz
74 -0.871032 1 Ce fxxz 99 0.706289 1 Ce fyyz
71 0.618732 1 Ce fzzz 64 0.560475 1 Ce fxxz
91 0.545749 1 Ce fzzz 84 0.523329 1 Ce fxxz
Vector 120 Occ=0.000000D+00 E= 6.463271D+00
MO Center= -5.9D-01, 6.6D-06, 2.1D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.628108 1 Ce fxxz 64 -2.347621 1 Ce fxxz
84 -2.218317 1 Ce fxxz 81 -1.164531 1 Ce fzzz
91 0.792381 1 Ce fzzz 71 0.767760 1 Ce fzzz
94 0.747268 1 Ce fxxz 101 -0.325317 1 Ce fzzz
28 0.189004 1 Ce pz 150 0.145052 2 Cl dxz
Vector 121 Occ=0.000000D+00 E= 6.488713D+00
MO Center= -5.9D-01, 9.1D-06, 1.0D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.695054 1 Ce fxxy 63 -2.400519 1 Ce fxxy
83 -2.301311 1 Ce fxxy 78 -1.048127 1 Ce fyyy
93 0.745496 1 Ce fxxy 68 0.683052 1 Ce fyyy
88 0.676542 1 Ce fyyy 80 -0.539255 1 Ce fyzz
90 0.367661 1 Ce fyzz 70 0.348548 1 Ce fyzz
Vector 122 Occ=0.000000D+00 E= 6.558928D+00
MO Center= -5.8D-01, -6.2D-06, -1.3D-05, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.525142 1 Ce fxyy 26 -2.120949 1 Ce px
77 2.026663 1 Ce fxzz 85 -1.795350 1 Ce fxyy
122 1.743818 2 Cl s 65 -1.630685 1 Ce fxyy
95 1.580761 1 Ce fxyy 72 -1.569506 1 Ce fxxx
87 -1.493156 1 Ce fxzz 97 1.488682 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.313453D+00
MO Center= -5.8D-01, 2.3D-06, 3.9D-06, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.176618 1 Ce gxxzz 105 -3.154560 1 Ce gxxyy
8 2.996250 1 Ce s 44 -2.991950 1 Ce dxx
114 -2.968113 1 Ce gyyzz 49 -2.863363 1 Ce dzz
47 -2.834147 1 Ce dyy 50 2.503246 1 Ce dxx
5 2.482459 1 Ce s 4 -2.356855 1 Ce s
Vector 124 Occ=0.000000D+00 E= 8.002889D+00
MO Center= -5.9D-01, 7.0D-07, -1.8D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.532118 1 Ce pz 25 17.224624 1 Ce pz
84 -15.635247 1 Ce fxxz 89 -15.625477 1 Ce fyyz
91 -15.626152 1 Ce fzzz 19 -11.909281 1 Ce pz
28 7.526120 1 Ce pz 74 -6.657573 1 Ce fxxz
79 -6.674786 1 Ce fyyz 81 -6.674000 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 8.017618D+00
MO Center= -5.9D-01, -1.3D-05, 4.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.518149 1 Ce py 24 17.190160 1 Ce py
83 -15.604338 1 Ce fxxy 88 -15.597608 1 Ce fyyy
90 -15.616194 1 Ce fyzz 18 -11.895075 1 Ce py
27 7.509400 1 Ce py 73 -6.665202 1 Ce fxxy
78 -6.678045 1 Ce fyyy 80 -6.649025 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.035760D+00
MO Center= -5.8D-01, 1.0D-05, 9.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.691798 1 Ce px 23 17.351861 1 Ce px
82 -16.011054 1 Ce fxxx 85 -15.946590 1 Ce fxyy
87 -15.967512 1 Ce fxzz 17 -12.087243 1 Ce px
26 9.135379 1 Ce px 75 -6.758351 1 Ce fxyy
72 -6.700184 1 Ce fxxx 77 -6.725665 1 Ce fxzz
Vector 127 Occ=0.000000D+00 E= 1.055425D+01
MO Center= -5.9D-01, -2.0D-05, -2.2D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.497125 1 Ce dyz 48 -7.276803 1 Ce dyz
42 7.036072 1 Ce dyz 106 -4.704656 1 Ce gxxyz
113 -4.708701 1 Ce gyyyz 115 -4.709147 1 Ce gyzzz
36 -3.507422 1 Ce dyz 60 0.400922 1 Ce dyz
51 -0.064517 1 Ce dxy 52 -0.064116 1 Ce dxz
Vector 128 Occ=0.000000D+00 E= 1.056142D+01
MO Center= -5.8D-01, 1.9D-05, 2.2D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.656291 1 Ce dxz 46 -7.349270 1 Ce dxz
40 7.061964 1 Ce dxz 104 -4.841620 1 Ce gxxxz
109 -4.823827 1 Ce gxyyz 111 -4.824224 1 Ce gxzzz
34 -3.510550 1 Ce dxz 58 0.467705 1 Ce dxz
28 -0.102724 1 Ce pz 22 -0.095548 1 Ce pz
Vector 129 Occ=0.000000D+00 E= 1.057255D+01
MO Center= -5.9D-01, -5.0D-06, -1.7D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.284350 1 Ce dzz 53 4.201733 1 Ce dyy
49 3.662555 1 Ce dzz 47 -3.607630 1 Ce dyy
43 -3.545544 1 Ce dzz 41 3.488089 1 Ce dyy
105 -2.386140 1 Ce gxxyy 116 2.372655 1 Ce gzzzz
112 -2.329667 1 Ce gyyyy 107 2.312593 1 Ce gxxzz
Vector 130 Occ=0.000000D+00 E= 1.058953D+01
MO Center= -5.8D-01, 5.6D-06, 1.7D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.640444 1 Ce dxy 45 -7.340526 1 Ce dxy
39 7.059712 1 Ce dxy 103 -4.832014 1 Ce gxxxy
108 -4.814527 1 Ce gxyyy 110 -4.814744 1 Ce gxyzz
33 -3.511336 1 Ce dxy 57 0.466601 1 Ce dxy
27 -0.096012 1 Ce py 21 -0.084072 1 Ce py
Vector 131 Occ=0.000000D+00 E= 1.070063D+01
MO Center= -5.9D-01, -9.8D-07, -2.5D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.556938 1 Ce dxx 44 -4.580136 1 Ce dxx
38 4.179625 1 Ce dxx 102 -3.350581 1 Ce gxxxx
114 2.991327 1 Ce gyyzz 53 -2.825419 1 Ce dyy
55 -2.682443 1 Ce dzz 47 2.184213 1 Ce dyy
41 -2.114023 1 Ce dyy 32 -2.057991 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.426828D+01
MO Center= 2.0D+00, -1.1D-09, -2.9D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.923611 2 Cl s 122 4.111602 2 Cl s
119 -3.151479 2 Cl s 142 -2.531741 2 Cl dxx
145 -2.527269 2 Cl dyy 147 -2.527267 2 Cl dzz
151 -1.792314 2 Cl dyy 153 -1.792318 2 Cl dzz
148 -1.778442 2 Cl dxx 120 1.429243 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.694855D+01
MO Center= -5.9D-01, -9.5D-09, -4.6D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.451070 1 Ce pz 74 -16.226624 1 Ce fxxz
79 -16.224982 1 Ce fyyz 81 -16.224391 1 Ce fzzz
25 12.344710 1 Ce pz 84 -12.273568 1 Ce fxxz
89 -12.274676 1 Ce fyyz 91 -12.275136 1 Ce fzzz
19 10.005627 1 Ce pz 16 8.633052 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.697341D+01
MO Center= -5.9D-01, -5.0D-06, -1.3D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.441992 1 Ce py 73 -16.224039 1 Ce fxxy
78 -16.222188 1 Ce fyyy 80 -16.221180 1 Ce fyzz
24 12.335313 1 Ce py 83 -12.265876 1 Ce fxxy
88 -12.267110 1 Ce fyyy 90 -12.267696 1 Ce fyzz
18 10.009839 1 Ce py 15 8.632468 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.699574D+01
MO Center= -5.8D-01, 4.9D-06, 4.6D-06, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.701077 1 Ce px 72 -16.314220 1 Ce fxxx
75 -16.323721 1 Ce fxyy 77 -16.322493 1 Ce fxzz
82 -12.589449 1 Ce fxxx 85 -12.569325 1 Ce fxyy
87 -12.570041 1 Ce fxzz 23 12.495860 1 Ce px
17 9.869210 1 Ce px 14 8.655132 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.466922D+01
MO Center= -5.8D-01, -4.7D-08, -9.4D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.967146 1 Ce s 4 -24.654154 1 Ce s
32 -12.801080 1 Ce dxx 35 -12.784084 1 Ce dyy
37 -12.784435 1 Ce dzz 3 12.282522 1 Ce s
2 -4.671219 1 Ce s 6 4.466123 1 Ce s
7 2.719542 1 Ce s 44 -2.096888 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.582223D+01
MO Center= 2.0D+00, -2.7D-09, 9.7D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.440056 2 Cl py 124 3.404171 2 Cl py
134 -2.412453 2 Cl py 137 1.253218 2 Cl py
140 -0.607741 2 Cl py 27 0.471047 1 Ce py
131 0.293893 2 Cl py 93 -0.268776 1 Ce fxxy
98 -0.234641 1 Ce fyyy 100 -0.234635 1 Ce fyzz
Vector 138 Occ=0.000000D+00 E= 2.582228D+01
MO Center= 2.0D+00, -5.8D-14, 1.9D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.440055 2 Cl pz 125 3.404169 2 Cl pz
135 -2.412448 2 Cl pz 138 1.253211 2 Cl pz
141 -0.607737 2 Cl pz 28 0.471051 1 Ce pz
132 0.293888 2 Cl pz 94 -0.268791 1 Ce fxxz
99 -0.234638 1 Ce fyyz 101 -0.234649 1 Ce fzzz
Vector 139 Occ=0.000000D+00 E= 2.668001D+01
MO Center= 2.0D+00, 1.2D-08, 2.2D-08, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.507167 2 Cl px 126 3.516088 2 Cl px
133 -2.632696 2 Cl px 136 1.616676 2 Cl px
5 -1.349456 1 Ce s 4 0.992228 1 Ce s
50 -0.911709 1 Ce dxx 102 0.856329 1 Ce gxxxx
32 0.556236 1 Ce dxx 121 0.523537 2 Cl s
Vector 140 Occ=0.000000D+00 E= 6.307133D+01
MO Center= -5.9D-01, 2.3D-09, -9.6D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.780129 1 Ce pz 16 7.735914 1 Ce pz
19 7.665592 1 Ce pz 74 -7.208965 1 Ce fxxz
79 -7.209100 1 Ce fyyz 81 -7.209026 1 Ce fzzz
25 4.543732 1 Ce pz 84 -4.484289 1 Ce fxxz
89 -4.483915 1 Ce fyyz 91 -4.483965 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.308815D+01
MO Center= -5.9D-01, -1.2D-06, -5.7D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.781862 1 Ce py 15 7.730248 1 Ce py
18 7.670892 1 Ce py 73 -7.212243 1 Ce fxxy
78 -7.212351 1 Ce fyyy 80 -7.212273 1 Ce fyzz
24 4.543809 1 Ce py 83 -4.484602 1 Ce fxxy
88 -4.484245 1 Ce fyyy 90 -4.484305 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.309768D+01
MO Center= -5.9D-01, 1.2D-06, 8.9D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.887362 1 Ce px 14 7.756219 1 Ce px
17 7.631388 1 Ce px 72 -7.256623 1 Ce fxxx
75 -7.259814 1 Ce fxyy 77 -7.259708 1 Ce fxzz
23 4.604417 1 Ce px 82 -4.610819 1 Ce fxxx
85 -4.603604 1 Ce fxyy 87 -4.603680 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.710876D+01
MO Center= -5.8D-01, 3.4D-08, 5.9D-08, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.316405 1 Ce s 4 -33.975390 1 Ce s
3 24.281471 1 Ce s 32 -12.939057 1 Ce dxx
35 -12.932288 1 Ce dyy 37 -12.932288 1 Ce dzz
2 -11.016330 1 Ce s 6 3.097804 1 Ce s
7 2.626086 1 Ce s 8 -2.305575 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.339899D+02
MO Center= -5.8D-01, 1.5D-08, 1.4D-08, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.967719 1 Ce s 5 9.588976 1 Ce s
4 -9.222705 1 Ce s 2 -6.664233 1 Ce s
32 -2.878099 1 Ce dxx 35 -2.876984 1 Ce dyy
37 -2.876971 1 Ce dzz 1 1.211812 1 Ce s
8 -0.844950 1 Ce s 7 0.450514 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.664946D+02
MO Center= -5.9D-01, 1.7D-07, 8.9D-11, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.789710 1 Ce py 63 25.915403 1 Ce fxxy
68 25.915408 1 Ce fyyy 70 25.915271 1 Ce fyzz
18 -21.863721 1 Ce py 73 15.386785 1 Ce fxxy
78 15.386914 1 Ce fyyy 80 15.387034 1 Ce fyzz
21 -10.447936 1 Ce py 83 4.042653 1 Ce fxxy
Vector 146 Occ=0.000000D+00 E= 1.665111D+02
MO Center= -5.9D-01, -1.6D-10, -5.0D-07, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.787865 1 Ce pz 64 25.914614 1 Ce fxxz
69 25.914593 1 Ce fyyz 71 25.914596 1 Ce fzzz
19 -21.864938 1 Ce pz 74 15.388238 1 Ce fxxz
79 15.388385 1 Ce fyyz 81 15.388388 1 Ce fzzz
22 -10.449981 1 Ce pz 84 4.043745 1 Ce fxxz
Vector 147 Occ=0.000000D+00 E= 1.665187D+02
MO Center= -5.9D-01, -1.8D-07, 5.0D-07, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.778176 1 Ce px 62 25.916629 1 Ce fxxx
65 25.916020 1 Ce fxyy 67 25.915910 1 Ce fxzz
17 -21.847160 1 Ce px 72 15.418345 1 Ce fxxx
75 15.420657 1 Ce fxyy 77 15.420759 1 Ce fxzz
20 -10.515307 1 Ce px 82 4.120886 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.212700D+02
MO Center= 2.0D+00, 2.1D-11, 5.7D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978279 2 Cl s 119 -1.762343 2 Cl s
117 -1.555288 2 Cl s 121 1.123399 2 Cl s
122 0.940706 2 Cl s 120 0.789552 2 Cl s
142 -0.608722 2 Cl dxx 145 -0.608010 2 Cl dyy
147 -0.608010 2 Cl dzz 148 -0.404581 2 Cl dxx
Vector 149 Occ=0.000000D+00 E= 2.545509D+02
MO Center= -5.8D-01, -6.1D-09, -9.1D-09, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.302901 1 Ce s 3 22.806524 1 Ce s
4 -21.696665 1 Ce s 2 -12.500839 1 Ce s
32 -7.248568 1 Ce dxx 35 -7.245157 1 Ce dyy
37 -7.245140 1 Ce dzz 8 -1.781755 1 Ce s
7 1.249885 1 Ce s 50 0.991675 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.632292D+02
MO Center= -5.8D-01, -7.8D-10, -1.2D-09, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.762116 1 Ce s 5 19.076260 1 Ce s
4 -18.163752 1 Ce s 2 -17.882224 1 Ce s
32 -5.682565 1 Ce dxx 35 -5.679899 1 Ce dyy
37 -5.679913 1 Ce dzz 1 1.916214 1 Ce s
8 -1.753586 1 Ce s 50 0.914898 1 Ce dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 9 8 14
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.793
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 12 11 10 15 16 17 18 19 20
overlap 1.000 0.793 1.000 1.000 1.000 0.994 1.000 1.000 0.994 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 41 42 23 24 25 26 27 28
overlap 0.999 0.997 0.956 0.917 0.996 0.999 0.996 0.993 0.969 0.996
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 30 31 32 37 38 33 40 39 35
overlap 0.994 0.981 0.967 0.965 0.999 0.860 0.897 0.978 0.911 0.976
alpha 41 42 43 44 45 46 47 48 49 50
beta 34 36 45 43 44 46 47 48 49 51
overlap 0.871 0.987 0.957 0.999 0.995 0.997 0.996 0.999 0.997 0.998
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 55 53 54 56 57 58 59 61
overlap 0.994 0.998 0.962 0.999 0.969 0.999 0.999 0.987 0.988 0.948
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 62 63 64 65 66 67 68 70 69
overlap 0.995 1.000 1.000 0.999 0.998 1.000 0.999 0.997 0.992 0.998
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 75 78 77 81 80
overlap 1.000 1.000 0.988 0.999 1.000 1.000 0.989 0.999 0.999 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 79 82 84 83 85 86 87 88 89 90
overlap 1.000 0.998 1.000 0.998 0.999 1.000 1.000 1.000 1.000 0.999
alpha 91 92 93 94 95 96 97 98 99 100
beta 93 94 92 91 96 95 97 98 99 100
overlap 0.979 0.999 0.999 1.000 0.998 0.980 0.999 1.000 1.000 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 102 101 103 104 105 106 110 107 108 109
overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.937 0.948
alpha 111 112 113 114 115 116 117 118 119 120
beta 112 111 113 114 115 119 121 116 118 117
overlap 0.988 0.999 0.999 0.999 1.000 0.870 0.974 1.000 0.998 0.972
alpha 121 122 123 124 125 126 127 128 129 130
beta 120 122 123 124 125 126 129 127 128 130
overlap 0.870 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 137 139 140
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 146 145 147 148 149 150
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha
beta
overlap
--------------------------
Expectation value of S2:
--------------------------
= 2.0014 (Exact = 2.0000)
center of mass
--------------
x = -0.11234838 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 690.111556971322 0.000000000000
0.000000000000 0.000000000000 690.111556971322
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -24.000000 -22.000000 47.000000
1 1 0 0 -3.415837 -16.665878 -19.224207 32.474248
1 0 1 0 0.000093 0.000111 -0.000019 0.000000
1 0 0 1 0.000202 0.000237 -0.000036 0.000000
2 2 0 0 -29.478633 -161.849126 -157.738555 290.109048
2 1 1 0 -0.000138 -0.000255 0.000118 0.000000
2 1 0 1 -0.000745 -0.001011 0.000266 0.000000
2 0 2 0 -25.869075 -13.637708 -12.231367 0.000000
2 0 1 1 -0.000663 -0.000769 0.000106 0.000000
2 0 0 2 -25.607171 -13.332876 -12.274295 0.000000
Line search:
step= 1.00 grad=-1.9D-03 hess= 2.2D-04 energy= -934.901567 mode=restrict
new step= 4.00 predicted energy= -934.903869
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ce 58.0000 -0.52615901 0.00000000 0.00000000
2 Cl 17.0000 1.98438141 0.00000000 0.00000000
Atomic Mass
-----------
Ce 139.905300
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 207.8312558162
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0797426009 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 46
Alpha electrons : 24
Beta electrons : 22
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
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.
--- ---------- --------- --------- ---------
Ce 1.85 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89469E-08
Largest S eigenvalue : 9.86240E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.89D-08 1.44D-06 9.86D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Time after variat. SCF: 215.0
Time prior to 1st pass: 215.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62215260
Stack Space remaining (MW): 62.26 62257884
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -934.9020172289 -1.04D+03 5.71D-04 1.03D-02 217.4
5.15D-04 1.03D-02
d= 0,ls=0.0,diis 2 -934.9031564821 -1.14D-03 2.05D-04 1.64D-04 219.3
1.60D-04 1.59D-04
d= 0,ls=0.0,diis 3 -934.9032313382 -7.49D-05 5.67D-05 6.33D-05 221.3
4.45D-05 6.36D-05
d= 0,ls=0.0,diis 4 -934.9032603050 -2.90D-05 4.48D-05 7.00D-06 223.2
2.07D-05 6.22D-06
d= 0,ls=0.0,diis 5 -934.9032638090 -3.50D-06 2.99D-05 1.27D-06 225.3
1.07D-05 1.07D-06
d= 0,ls=0.0,diis 6 -934.9032648954 -1.09D-06 2.76D-05 1.92D-07 227.5
2.71D-06 9.66D-08
d= 0,ls=0.0,diis 7 -934.9032654089 -5.14D-07 2.20D-05 1.92D-07 229.5
1.96D-06 1.25D-07
d= 0,ls=0.0,diis 8 -934.9032657492 -3.40D-07 5.69D-05 1.07D-07 231.6
4.64D-06 6.15D-08
d= 0,ls=0.0,diis 9 -934.9032663082 -5.59D-07 2.90D-05 3.14D-08 233.7
2.23D-06 2.05D-08
d= 0,ls=0.0,diis 10 -934.9032664465 -1.38D-07 1.06D-05 1.84D-08 235.7
5.59D-07 1.33D-08
d= 0,ls=0.0,diis 11 -934.9032664840 -3.75D-08 1.56D-05 1.58D-08 237.8
3.00D-07 1.26D-08
d= 0,ls=0.0,diis 12 -934.9032665391 -5.50D-08 2.03D-05 1.30D-08 239.8
3.48D-07 1.23D-08
d= 0,ls=0.0,diis 13 -934.9032665872 -4.82D-08 7.54D-06 1.15D-08 241.8
1.84D-07 1.22D-08
Total DFT energy = -934.903266587213
One electron energy = -1658.913829930287
Coulomb energy = 674.910349169273
Exchange-Corr. energy = -58.398711248349
Nuclear repulsion energy = 107.498925422150
Numeric. integr. density = 45.999999458523
Total iterative time = 26.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027723D+02
MO Center= 2.0D+00, -1.9D-11, -4.5D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653967 2 Cl s 117 0.411439 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.138771D+01
MO Center= -5.3D-01, -1.4D-07, -2.8D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.109615 1 Ce s 4 1.032948 1 Ce s
3 -0.592522 1 Ce s 2 0.212428 1 Ce s
6 -0.208863 1 Ce s 7 -0.120356 1 Ce s
8 0.056749 1 Ce s 43 -0.038697 1 Ce dzz
38 -0.038149 1 Ce dxx 41 -0.036828 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.915882D+00
MO Center= 2.0D+00, -8.5D-09, -2.7D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.616002 2 Cl s 119 0.498215 2 Cl s
118 -0.327481 2 Cl s 117 -0.121961 2 Cl s
121 0.025075 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.317718D+00
MO Center= -5.3D-01, -2.4D-08, -5.2D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.633520 1 Ce pz 13 0.315440 1 Ce pz
19 -0.155651 1 Ce pz
Vector 5 Occ=1.000000D+00 E=-8.315324D+00
MO Center= -5.3D-01, -7.9D-07, 4.9D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.635431 1 Ce px 11 0.315646 1 Ce px
17 -0.153400 1 Ce px
Vector 6 Occ=1.000000D+00 E=-8.303394D+00
MO Center= -5.3D-01, 8.0D-07, 2.8D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.637158 1 Ce py 12 0.315846 1 Ce py
18 -0.150568 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.636791D+00
MO Center= 2.0D+00, -1.7D-08, -6.8D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238775 2 Cl px 126 0.335744 2 Cl px
133 0.045023 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.636274D+00
MO Center= 2.0D+00, -5.2D-10, 2.7D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238676 2 Cl pz 128 0.335651 2 Cl pz
135 0.045438 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.636200D+00
MO Center= 2.0D+00, 2.4D-08, -1.5D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238674 2 Cl py 127 0.335650 2 Cl py
134 0.045438 2 Cl py
Vector 10 Occ=1.000000D+00 E=-4.447457D+00
MO Center= -5.3D-01, 7.0D-08, -3.3D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.556852 1 Ce dzz 43 0.390530 1 Ce dzz
35 -0.312353 1 Ce dyy 32 -0.236524 1 Ce dxx
41 -0.221944 1 Ce dyy 38 -0.169364 1 Ce dxx
49 0.156904 1 Ce dzz 47 -0.092122 1 Ce dyy
44 -0.068828 1 Ce dxx
Vector 11 Occ=1.000000D+00 E=-4.437041D+00
MO Center= -5.3D-01, -4.1D-06, -1.4D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.962355 1 Ce dxy 39 0.677238 1 Ce dxy
45 0.278728 1 Ce dxy
Vector 12 Occ=1.000000D+00 E=-4.435331D+00
MO Center= -5.3D-01, 3.8D-06, 1.7D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.503110 1 Ce dxx 35 -0.457102 1 Ce dyy
38 0.353934 1 Ce dxx 41 -0.322062 1 Ce dyy
44 0.143085 1 Ce dxx 47 -0.132119 1 Ce dyy
37 -0.043002 1 Ce dzz 43 -0.031320 1 Ce dzz
Vector 13 Occ=1.000000D+00 E=-4.425776D+00
MO Center= -5.3D-01, 1.3D-06, 5.4D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963801 1 Ce dyz 42 0.679406 1 Ce dyz
48 0.271767 1 Ce dyz
Vector 14 Occ=1.000000D+00 E=-4.421895D+00
MO Center= -5.3D-01, -1.1D-06, -7.2D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.965212 1 Ce dxz 40 0.681046 1 Ce dxz
46 0.267374 1 Ce dxz
Vector 15 Occ=1.000000D+00 E=-1.812447D+00
MO Center= -5.2D-01, 8.7D-06, 9.8D-06, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.767705 1 Ce s 4 -0.566788 1 Ce s
8 -0.371479 1 Ce s 3 0.293303 1 Ce s
49 -0.190962 1 Ce dzz 44 -0.189532 1 Ce dxx
47 -0.190040 1 Ce dyy 55 -0.175414 1 Ce dzz
50 -0.164472 1 Ce dxx 53 -0.162969 1 Ce dyy
Vector 16 Occ=1.000000D+00 E=-1.115046D+00
MO Center= 2.1D-03, 7.7D-06, 1.8D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.550076 1 Ce px 20 0.397912 1 Ce px
14 0.327079 1 Ce px 121 0.291286 2 Cl s
120 -0.172538 2 Cl s 11 0.128277 1 Ce px
122 0.098922 2 Cl s 26 0.095192 1 Ce px
119 -0.090065 2 Cl s 136 -0.057216 2 Cl px
Vector 17 Occ=1.000000D+00 E=-1.086374D+00
MO Center= -5.3D-01, 5.1D-06, -1.5D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.645459 1 Ce pz 22 0.468993 1 Ce pz
16 0.381513 1 Ce pz 13 0.149496 1 Ce pz
28 0.076284 1 Ce pz 101 0.045647 1 Ce fzzz
99 0.041952 1 Ce fyyz 19 -0.039187 1 Ce pz
94 0.038139 1 Ce fxxz 74 -0.034739 1 Ce fxxz
Vector 18 Occ=1.000000D+00 E=-1.079478D+00
MO Center= -5.3D-01, -6.0D-06, 3.5D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.641820 1 Ce py 21 0.454100 1 Ce py
15 0.382142 1 Ce py 12 0.150048 1 Ce py
27 0.074818 1 Ce py 93 0.046736 1 Ce fxxy
98 0.046240 1 Ce fyyy 100 0.045278 1 Ce fyzz
18 -0.033377 1 Ce py 80 -0.032261 1 Ce fyzz
Vector 19 Occ=1.000000D+00 E=-9.799832D-01
MO Center= 1.4D+00, -2.3D-07, 2.3D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.603310 2 Cl s 120 -0.360975 2 Cl s
23 -0.339839 1 Ce px 122 0.280399 2 Cl s
20 -0.233204 1 Ce px 14 -0.192916 1 Ce px
119 -0.188016 2 Cl s 118 0.095609 2 Cl s
11 -0.075618 1 Ce px 95 -0.068982 1 Ce fxyy
Vector 20 Occ=1.000000D+00 E=-5.259880D-01
MO Center= 1.7D+00, -2.3D-05, -4.5D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.525302 2 Cl px 123 -0.328046 2 Cl px
139 0.282419 2 Cl px 133 0.246443 2 Cl px
23 0.168379 1 Ce px 56 -0.132615 1 Ce dxx
26 -0.131144 1 Ce px 95 0.125152 1 Ce fxyy
9 -0.120587 1 Ce s 97 0.121078 1 Ce fxzz
Vector 21 Occ=1.000000D+00 E=-5.150760D-01
MO Center= 1.8D+00, 3.4D-06, 1.6D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.538561 2 Cl pz 141 0.356833 2 Cl pz
125 -0.326973 2 Cl pz 135 0.242177 2 Cl pz
58 0.139748 1 Ce dxz 52 0.116560 1 Ce dxz
94 0.092346 1 Ce fxxz 25 -0.083714 1 Ce pz
128 -0.081866 2 Cl pz 64 0.066006 1 Ce fxxz
Vector 22 Occ=1.000000D+00 E=-5.149203D-01
MO Center= 1.8D+00, 1.1D-05, 8.1D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.537793 2 Cl py 140 0.357114 2 Cl py
124 -0.326621 2 Cl py 134 0.241947 2 Cl py
57 0.132573 1 Ce dxy 63 0.116432 1 Ce fxxy
93 0.104178 1 Ce fxxy 51 0.103558 1 Ce dxy
73 0.085272 1 Ce fxxy 24 -0.083675 1 Ce py
Vector 23 Occ=1.000000D+00 E=-4.097092D-01
MO Center= -5.4D-01, -1.2D-04, 1.7D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.948757 1 Ce fyyz 79 0.661607 1 Ce fyyz
64 0.591497 1 Ce fxxz 89 0.566447 1 Ce fyyz
71 -0.514129 1 Ce fzzz 74 0.409254 1 Ce fxxz
81 -0.361213 1 Ce fzzz 84 0.348589 1 Ce fxxz
99 0.309261 1 Ce fyyz 91 -0.306685 1 Ce fzzz
Vector 24 Occ=1.000000D+00 E=-3.957649D-01
MO Center= -6.6D-01, 5.0D-05, -2.6D-04, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.200254 1 Ce fxxy 73 0.845008 1 Ce fxxy
83 0.718426 1 Ce fxxy 93 0.402436 1 Ce fxxy
68 -0.381361 1 Ce fyyy 78 -0.269791 1 Ce fyyy
51 -0.247798 1 Ce dxy 88 -0.231085 1 Ce fyyy
57 -0.222336 1 Ce dxy 98 -0.129512 1 Ce fyyy
Vector 25 Occ=0.000000D+00 E=-2.246976D-01
MO Center= -9.0D-01, 1.0D-04, 3.5D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.431642 1 Ce s 56 -0.364488 1 Ce dxx
26 -0.356708 1 Ce px 50 -0.313818 1 Ce dxx
8 -0.278378 1 Ce s 10 0.271213 1 Ce s
129 -0.237412 2 Cl s 5 0.212231 1 Ce s
122 0.208390 2 Cl s 95 0.190366 1 Ce fxyy
Vector 26 Occ=0.000000D+00 E=-1.850324D-01
MO Center= -5.4D-01, 3.1D-04, 5.5D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.114914 1 Ce dyz 54 0.949975 1 Ce dyz
36 -0.255569 1 Ce dyz 42 -0.158946 1 Ce dyz
48 0.123967 1 Ce dyz 115 -0.122071 1 Ce gyzzz
106 -0.117112 1 Ce gxxyz 113 -0.116965 1 Ce gyyyz
96 -0.049798 1 Ce fxyz 152 0.030503 2 Cl dyz
Vector 27 Occ=0.000000D+00 E=-1.846116D-01
MO Center= -5.4D-01, 1.7D-04, 1.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.569671 1 Ce dzz 59 0.533294 1 Ce dyy
55 -0.478678 1 Ce dzz 53 0.455672 1 Ce dyy
37 0.129093 1 Ce dzz 35 -0.127317 1 Ce dyy
43 0.080041 1 Ce dzz 41 -0.077204 1 Ce dyy
107 0.068840 1 Ce gxxzz 49 -0.065135 1 Ce dzz
Vector 28 Occ=0.000000D+00 E=-1.743114D-01
MO Center= -1.0D+00, -2.2D-04, -8.5D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.946525 1 Ce dxz 52 0.760885 1 Ce dxz
31 -0.543330 1 Ce pz 28 -0.362029 1 Ce pz
99 0.229768 1 Ce fyyz 34 -0.211135 1 Ce dxz
141 -0.211320 2 Cl pz 101 0.175767 1 Ce fzzz
132 0.166759 2 Cl pz 94 0.156339 1 Ce fxxz
Vector 29 Occ=0.000000D+00 E=-1.691566D-01
MO Center= -9.4D-01, -4.6D-04, -1.7D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.868674 1 Ce dxy 51 0.674203 1 Ce dxy
30 -0.613895 1 Ce py 63 0.262789 1 Ce fxxy
83 0.213661 1 Ce fxxy 27 -0.208609 1 Ce py
140 -0.200048 2 Cl py 33 -0.196319 1 Ce dxy
73 0.193206 1 Ce fxxy 93 0.176591 1 Ce fxxy
Vector 30 Occ=0.000000D+00 E=-1.644842D-01
MO Center= -1.7D+00, 4.6D-05, 2.8D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.125735 1 Ce px 9 0.954127 1 Ce s
129 -0.899946 2 Cl s 122 0.577519 2 Cl s
56 -0.500781 1 Ce dxx 50 -0.345020 1 Ce dxx
130 0.230869 2 Cl px 139 -0.183748 2 Cl px
23 -0.175500 1 Ce px 148 -0.149539 2 Cl dxx
Vector 31 Occ=0.000000D+00 E=-1.338546D-01
MO Center= -2.2D-01, 8.5D-05, 7.3D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.952954 1 Ce pz 58 0.592958 1 Ce dxz
52 0.478190 1 Ce dxz 28 0.253987 1 Ce pz
141 -0.231527 2 Cl pz 94 -0.199039 1 Ce fxxz
25 -0.189308 1 Ce pz 138 -0.151203 2 Cl pz
34 -0.141855 1 Ce dxz 101 -0.124507 1 Ce fzzz
Vector 32 Occ=0.000000D+00 E=-1.302445D-01
MO Center= -1.4D-01, 3.2D-04, 6.8D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.954945 1 Ce py 57 0.652222 1 Ce dxy
51 0.495540 1 Ce dxy 140 -0.242594 2 Cl py
63 0.184576 1 Ce fxxy 137 -0.164824 2 Cl py
33 -0.149052 1 Ce dxy 73 0.125933 1 Ce fxxy
24 -0.121108 1 Ce py 39 -0.102245 1 Ce dxy
Vector 33 Occ=0.000000D+00 E=-8.049124D-02
MO Center= 8.1D-01, -5.2D-05, 3.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.259551 1 Ce s 10 -2.101053 1 Ce s
29 -1.116399 1 Ce px 56 -0.778487 1 Ce dxx
129 0.753805 2 Cl s 122 0.451558 2 Cl s
50 -0.410142 1 Ce dxx 130 -0.278365 2 Cl px
26 0.246275 1 Ce px 8 -0.238741 1 Ce s
Vector 34 Occ=0.000000D+00 E=-6.403765D-02
MO Center= -1.7D+00, 9.1D-05, -9.6D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.520173 1 Ce s 10 -2.190047 1 Ce s
26 -1.161737 1 Ce px 59 -0.989344 1 Ce dyy
61 -0.975154 1 Ce dzz 29 0.939082 1 Ce px
122 -0.823667 2 Cl s 97 0.671251 1 Ce fxzz
95 0.624268 1 Ce fxyy 8 -0.533847 1 Ce s
Vector 35 Occ=0.000000D+00 E=-2.373431D-02
MO Center= 5.0D-01, -4.7D-04, 6.8D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.189859 1 Ce s 129 -2.378692 2 Cl s
130 1.790459 2 Cl px 26 -1.578068 1 Ce px
29 1.357476 1 Ce px 122 1.208937 2 Cl s
92 0.822977 1 Ce fxxx 67 -0.712838 1 Ce fxzz
56 -0.657761 1 Ce dxx 61 -0.590415 1 Ce dzz
Vector 36 Occ=0.000000D+00 E=-2.293132D-02
MO Center= -5.1D-01, -2.1D-04, -1.3D-04, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.775184 1 Ce fxyz 76 1.287965 1 Ce fxyz
96 1.242267 1 Ce fxyz 86 1.220515 1 Ce fxyz
152 0.054615 2 Cl dyz 60 0.040898 1 Ce dyz
106 -0.031298 1 Ce gxxyz
Vector 37 Occ=0.000000D+00 E=-2.115326D-02
MO Center= 3.4D-01, 2.0D-04, -8.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.951805 2 Cl pz 64 -0.838026 1 Ce fxxz
69 0.628019 1 Ce fyyz 74 -0.591612 1 Ce fxxz
84 -0.552855 1 Ce fxxz 99 0.553251 1 Ce fyyz
89 0.466441 1 Ce fyyz 79 0.463151 1 Ce fyyz
94 -0.427118 1 Ce fxxz 31 -0.374593 1 Ce pz
Vector 38 Occ=0.000000D+00 E=-1.270129D-02
MO Center= 1.9D+00, -9.4D-04, 2.2D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.735532 2 Cl py 140 -0.733926 2 Cl py
30 -0.634041 1 Ce py 100 0.481211 1 Ce fyzz
27 -0.415623 1 Ce py 70 0.410896 1 Ce fyzz
90 0.346159 1 Ce fyzz 80 0.299673 1 Ce fyzz
51 -0.169495 1 Ce dxy 57 -0.154399 1 Ce dxy
Vector 39 Occ=0.000000D+00 E=-1.019862D-02
MO Center= -3.6D-01, 1.7D-03, -1.2D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.145266 1 Ce s 65 -0.965441 1 Ce fxyy
129 -0.774733 2 Cl s 67 0.736170 1 Ce fxzz
75 -0.686767 1 Ce fxyy 85 -0.675305 1 Ce fxyy
97 0.654616 1 Ce fxzz 130 0.646405 2 Cl px
95 -0.564649 1 Ce fxyy 77 0.517750 1 Ce fxzz
Vector 40 Occ=0.000000D+00 E=-8.919417D-03
MO Center= 1.5D+00, -3.4D-05, 2.3D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.596663 2 Cl pz 141 -0.720277 2 Cl pz
94 0.660886 1 Ce fxxz 28 -0.640978 1 Ce pz
64 0.550355 1 Ce fxxz 31 -0.521901 1 Ce pz
84 0.437615 1 Ce fxxz 74 0.408669 1 Ce fxxz
69 -0.403358 1 Ce fyyz 79 -0.278928 1 Ce fyyz
Vector 41 Occ=0.000000D+00 E=-8.675962D-03
MO Center= -1.4D-01, -6.6D-04, 4.0D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.047719 1 Ce fyzz 80 0.724685 1 Ce fyzz
90 0.697186 1 Ce fyzz 131 -0.696167 2 Cl py
100 0.598849 1 Ce fyzz 98 -0.336520 1 Ce fyyy
27 0.311774 1 Ce py 140 0.310272 2 Cl py
93 -0.292574 1 Ce fxxy 68 -0.274189 1 Ce fyyy
Vector 42 Occ=0.000000D+00 E=-1.750439D-03
MO Center= 1.3D+00, -3.8D-05, -1.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.404278 1 Ce s 129 -4.284775 2 Cl s
29 2.209183 1 Ce px 122 1.809197 2 Cl s
59 -1.031607 1 Ce dyy 61 -1.025147 1 Ce dzz
139 0.799428 2 Cl px 26 -0.781975 1 Ce px
10 0.650287 1 Ce s 92 0.479874 1 Ce fxxx
Vector 43 Occ=0.000000D+00 E= 4.301149D-02
MO Center= 1.4D+00, 1.8D-04, 5.2D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.951419 2 Cl s 122 -2.585132 2 Cl s
130 -2.520745 2 Cl px 9 -2.045319 1 Ce s
26 -1.959813 1 Ce px 29 -1.219741 1 Ce px
92 0.979082 1 Ce fxxx 10 -0.838183 1 Ce s
97 0.613482 1 Ce fxzz 139 0.586191 2 Cl px
Vector 44 Occ=0.000000D+00 E= 5.707798D-02
MO Center= -7.5D-01, 1.3D-05, 3.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.710025 1 Ce pz 94 -4.455562 1 Ce fxxz
99 -4.461894 1 Ce fyyz 101 -4.461478 1 Ce fzzz
25 -2.770251 1 Ce pz 31 -1.547263 1 Ce pz
84 -0.653956 1 Ce fxxz 91 -0.641852 1 Ce fzzz
89 -0.637452 1 Ce fyyz 132 0.415961 2 Cl pz
Vector 45 Occ=0.000000D+00 E= 5.759799D-02
MO Center= -7.1D-01, 3.1D-05, 5.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.702409 1 Ce py 98 -4.465051 1 Ce fyyy
100 -4.462762 1 Ce fyzz 93 -4.432722 1 Ce fxxy
24 -2.755206 1 Ce py 30 -1.508414 1 Ce py
90 -0.668378 1 Ce fyzz 83 -0.664330 1 Ce fxxy
88 -0.647580 1 Ce fyyy 131 0.377552 2 Cl py
Vector 46 Occ=0.000000D+00 E= 8.550219D-02
MO Center= -1.1D+00, 2.2D-06, 4.6D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.418191 1 Ce s 56 -5.198848 1 Ce dxx
59 -4.934609 1 Ce dyy 61 -4.938994 1 Ce dzz
10 -3.812007 1 Ce s 26 2.188506 1 Ce px
8 -1.730010 1 Ce s 129 -1.343952 2 Cl s
130 1.297888 2 Cl px 50 -1.123023 1 Ce dxx
Vector 47 Occ=0.000000D+00 E= 1.453461D-01
MO Center= 4.6D-01, -3.9D-05, -1.2D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 13.043222 1 Ce px 92 -5.298838 1 Ce fxxx
95 -5.237924 1 Ce fxyy 97 -5.222495 1 Ce fxzz
23 -3.520130 1 Ce px 129 -1.329680 2 Cl s
139 1.170223 2 Cl px 56 1.096417 1 Ce dxx
87 -0.719445 1 Ce fxzz 85 -0.712736 1 Ce fxyy
Vector 48 Occ=0.000000D+00 E= 1.860236D-01
MO Center= -4.6D-01, -4.3D-05, -2.2D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.054863 1 Ce dyz 113 -1.265296 1 Ce gyyyz
115 -1.263181 1 Ce gyzzz 106 -1.202242 1 Ce gxxyz
48 -0.652954 1 Ce dyz 42 0.333201 1 Ce dyz
36 0.250856 1 Ce dyz 152 0.147755 2 Cl dyz
54 -0.144854 1 Ce dyz 96 0.065537 1 Ce fxyz
Vector 49 Occ=0.000000D+00 E= 1.910578D-01
MO Center= -4.7D-01, -3.4D-05, 1.4D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.091328 1 Ce dzz 59 -0.967932 1 Ce dyy
116 -0.649063 1 Ce gzzzz 112 0.627817 1 Ce gyyyy
107 -0.609469 1 Ce gxxzz 105 0.588347 1 Ce gxxyy
49 -0.327887 1 Ce dzz 47 0.324240 1 Ce dyy
9 -0.182154 1 Ce s 43 0.168157 1 Ce dzz
Vector 50 Occ=0.000000D+00 E= 2.379728D-01
MO Center= -3.9D-01, 3.2D-05, 3.9D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.517758 1 Ce dxz 111 -1.250129 1 Ce gxzzz
109 -1.242619 1 Ce gxyyz 104 -1.185660 1 Ce gxxxz
46 -0.633806 1 Ce dxz 28 -0.586509 1 Ce pz
31 0.410146 1 Ce pz 141 -0.406091 2 Cl pz
132 -0.377757 2 Cl pz 101 0.326665 1 Ce fzzz
Vector 51 Occ=0.000000D+00 E= 2.485016D-01
MO Center= -4.3D-01, 1.7D-04, 1.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.508940 1 Ce dxy 110 -1.233073 1 Ce gxyzz
108 -1.216258 1 Ce gxyyy 103 -1.154798 1 Ce gxxxy
45 -0.617546 1 Ce dxy 27 -0.478654 1 Ce py
140 -0.410577 2 Cl py 30 0.395503 1 Ce py
131 -0.364467 2 Cl py 39 0.313264 1 Ce dxy
Vector 52 Occ=0.000000D+00 E= 2.901939D-01
MO Center= -6.9D-01, 2.8D-04, -4.8D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.445564 1 Ce px 9 6.384020 1 Ce s
129 -4.572527 2 Cl s 23 -3.565180 1 Ce px
122 -3.040807 2 Cl s 95 -2.797893 1 Ce fxyy
92 -2.762827 1 Ce fxxx 97 -2.765957 1 Ce fxzz
56 2.179004 1 Ce dxx 29 1.984764 1 Ce px
Vector 53 Occ=0.000000D+00 E= 3.318726D-01
MO Center= 2.4D+00, 8.6D-03, 1.0D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.609738 2 Cl s 9 3.019206 1 Ce s
139 -2.897356 2 Cl px 130 2.182076 2 Cl px
92 -1.609483 1 Ce fxxx 129 -1.458777 2 Cl s
26 1.360023 1 Ce px 56 -1.336812 1 Ce dxx
121 -1.166559 2 Cl s 148 -0.771585 2 Cl dxx
Vector 54 Occ=0.000000D+00 E= 3.326406D-01
MO Center= 9.3D-01, -9.0D-03, -1.6D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.708003 1 Ce fxxy 27 -2.240873 1 Ce py
149 -0.924826 2 Cl dxy 100 0.851675 1 Ce fyzz
98 0.687562 1 Ce fyyy 140 -0.675868 2 Cl py
131 0.547019 2 Cl py 63 -0.436719 1 Ce fxxy
90 0.319155 1 Ce fyzz 88 0.313341 1 Ce fyyy
Vector 55 Occ=0.000000D+00 E= 3.450647D-01
MO Center= 1.1D+00, -1.4D-04, -1.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.375652 1 Ce fxxz 28 -1.929800 1 Ce pz
99 1.073635 1 Ce fyyz 150 -0.937538 2 Cl dxz
141 -0.880780 2 Cl pz 132 0.705597 2 Cl pz
64 -0.492501 1 Ce fxxz 101 0.493835 1 Ce fzzz
104 0.370173 1 Ce gxxxz 58 -0.315994 1 Ce dxz
Vector 56 Occ=0.000000D+00 E= 3.571487D-01
MO Center= 9.3D-01, 1.5D-04, 3.3D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.265562 1 Ce fxyz 152 1.153138 2 Cl dyz
66 -0.797756 1 Ce fxyz 86 -0.724682 1 Ce fxyz
106 0.441105 1 Ce gxxyz 76 -0.429144 1 Ce fxyz
60 -0.354848 1 Ce dyz 146 0.246723 2 Cl dyz
113 0.145108 1 Ce gyyyz 115 0.141863 1 Ce gyzzz
Vector 57 Occ=0.000000D+00 E= 3.582788D-01
MO Center= 9.6D-01, 7.9D-05, -3.1D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.138080 1 Ce fxyy 97 -1.085550 1 Ce fxzz
153 -0.596621 2 Cl dzz 151 0.565904 2 Cl dyy
65 -0.414915 1 Ce fxyy 67 0.393110 1 Ce fxzz
85 -0.367169 1 Ce fxyy 87 0.366334 1 Ce fxzz
107 -0.247158 1 Ce gxxzz 75 -0.220030 1 Ce fxyy
Vector 58 Occ=0.000000D+00 E= 3.810928D-01
MO Center= 1.8D+00, -5.6D-05, -2.3D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.202989 2 Cl py 131 -1.401654 2 Cl py
27 -1.264874 1 Ce py 137 -1.093163 2 Cl py
93 0.891268 1 Ce fxxy 24 0.443602 1 Ce py
30 0.427993 1 Ce py 100 0.390616 1 Ce fyzz
103 -0.343107 1 Ce gxxxy 98 0.308344 1 Ce fyyy
Vector 59 Occ=0.000000D+00 E= 3.824201D-01
MO Center= 1.6D+00, -9.8D-05, 7.3D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.112948 2 Cl pz 28 -1.330117 1 Ce pz
132 -1.320544 2 Cl pz 138 -1.055650 2 Cl pz
94 1.013826 1 Ce fxxz 99 0.830742 1 Ce fyyz
25 0.461114 1 Ce pz 31 0.407231 1 Ce pz
104 -0.272524 1 Ce gxxxz 64 -0.246308 1 Ce fxxz
Vector 60 Occ=0.000000D+00 E= 4.132762D-01
MO Center= -4.2D-01, 9.5D-05, 2.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.010027 1 Ce fyyz 101 -1.127968 1 Ce fzzz
28 0.876789 1 Ce pz 69 -0.647191 1 Ce fyyz
94 -0.622536 1 Ce fxxz 89 -0.571887 1 Ce fyyz
79 -0.343761 1 Ce fyyz 141 -0.324500 2 Cl pz
150 0.231370 2 Cl dxz 64 0.191232 1 Ce fxxz
Vector 61 Occ=0.000000D+00 E= 4.269842D-01
MO Center= 2.0D+00, -2.8D-05, -6.2D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.683888 2 Cl s 129 -4.415416 2 Cl s
121 -3.587077 2 Cl s 26 2.812355 1 Ce px
148 -2.632456 2 Cl dxx 151 -2.071673 2 Cl dyy
153 -2.076986 2 Cl dzz 95 -1.444260 1 Ce fxyy
97 -1.445519 1 Ce fxzz 9 1.367122 1 Ce s
Vector 62 Occ=0.000000D+00 E= 4.411832D-01
MO Center= -5.2D-01, -2.7D-05, -1.5D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.207568 1 Ce fyzz 98 -0.974928 1 Ce fyyy
70 -0.759791 1 Ce fyzz 90 -0.660270 1 Ce fyzz
80 -0.394751 1 Ce fyzz 27 0.376875 1 Ce py
68 0.234781 1 Ce fyyy 93 -0.215512 1 Ce fxxy
88 0.181768 1 Ce fyyy 78 0.122237 1 Ce fyyy
Vector 63 Occ=0.000000D+00 E= 4.903754D-01
MO Center= 4.0D-01, -4.5D-05, 5.2D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.204759 1 Ce fxyz 152 -1.020290 2 Cl dyz
66 -0.913930 1 Ce fxyz 86 -0.739225 1 Ce fxyz
76 -0.484825 1 Ce fxyz 106 -0.471382 1 Ce gxxyz
146 -0.239901 2 Cl dyz 60 0.227240 1 Ce dyz
48 -0.032171 1 Ce dyz
Vector 64 Occ=0.000000D+00 E= 4.925284D-01
MO Center= 3.8D-01, 2.8D-05, -2.1D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.851187 1 Ce fxyy 97 -1.368622 1 Ce fxzz
151 -0.549690 2 Cl dyy 26 -0.514318 1 Ce px
67 0.470608 1 Ce fxzz 65 -0.468214 1 Ce fxyy
153 0.457912 2 Cl dzz 87 0.432377 1 Ce fxzz
85 -0.325125 1 Ce fxyy 92 0.265856 1 Ce fxxx
Vector 65 Occ=0.000000D+00 E= 5.553315D-01
MO Center= 5.0D-01, 8.6D-05, -4.8D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.914393 1 Ce s 26 -7.750747 1 Ce px
122 6.357958 2 Cl s 92 3.524598 1 Ce fxxx
56 -3.378728 1 Ce dxx 97 3.108149 1 Ce fxzz
95 3.033135 1 Ce fxyy 59 -3.012717 1 Ce dyy
61 -2.998287 1 Ce dzz 121 -2.420001 2 Cl s
Vector 66 Occ=0.000000D+00 E= 5.695432D-01
MO Center= -5.5D-01, 4.5D-06, 9.5D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.951122 1 Ce pz 99 -9.646275 1 Ce fyyz
101 -9.606461 1 Ce fzzz 94 -9.339714 1 Ce fxxz
84 -1.999068 1 Ce fxxz 91 -1.971501 1 Ce fzzz
89 -1.957372 1 Ce fyyz 25 -1.839619 1 Ce pz
22 1.216544 1 Ce pz 31 -0.938442 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 5.729475D-01
MO Center= -5.5D-01, -5.7D-05, 2.8D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.967521 1 Ce py 100 -9.666656 1 Ce fyzz
98 -9.611410 1 Ce fyyy 93 -9.366697 1 Ce fxxy
83 -2.007225 1 Ce fxxy 88 -1.992468 1 Ce fyyy
90 -1.965870 1 Ce fyzz 24 -1.815107 1 Ce py
21 1.217909 1 Ce py 30 -0.938159 1 Ce py
Vector 68 Occ=0.000000D+00 E= 5.929120D-01
MO Center= -1.2D+00, 1.5D-04, -2.4D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.633188 1 Ce px 9 8.087873 1 Ce s
92 -7.812975 1 Ce fxxx 97 -7.221971 1 Ce fxzz
95 -7.119251 1 Ce fxyy 59 -2.594959 1 Ce dyy
61 -2.580517 1 Ce dzz 56 -2.373013 1 Ce dxx
122 -1.808364 2 Cl s 85 -1.648686 1 Ce fxyy
Vector 69 Occ=0.000000D+00 E= 6.476036D-01
MO Center= 5.0D-01, -2.8D-04, -3.5D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.806389 1 Ce fxxy 27 1.368679 1 Ce py
149 1.305054 2 Cl dxy 57 1.071114 1 Ce dxy
100 -1.048464 1 Ce fyzz 103 -1.015913 1 Ce gxxxy
98 -1.002232 1 Ce fyyy 140 -0.941923 2 Cl py
24 -0.668930 1 Ce py 51 0.431121 1 Ce dxy
Vector 70 Occ=0.000000D+00 E= 6.568432D-01
MO Center= 4.1D-01, 6.5D-06, -4.1D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.964190 1 Ce fxxz 150 1.270983 2 Cl dxz
28 1.162782 1 Ce pz 58 1.029937 1 Ce dxz
99 -1.012147 1 Ce fyyz 104 -0.999105 1 Ce gxxxz
141 -0.919699 2 Cl pz 101 -0.891478 1 Ce fzzz
25 -0.611764 1 Ce pz 64 -0.462025 1 Ce fxxz
Vector 71 Occ=0.000000D+00 E= 6.944229D-01
MO Center= 1.3D-01, 1.2D-04, 2.3D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 19.798607 1 Ce px 95 -10.602279 1 Ce fxyy
97 -10.611735 1 Ce fxzz 92 -8.102200 1 Ce fxxx
23 -4.732968 1 Ce px 122 -3.561700 2 Cl s
56 2.772432 1 Ce dxx 129 -1.617981 2 Cl s
82 -1.127495 1 Ce fxxx 121 0.978116 2 Cl s
Vector 72 Occ=0.000000D+00 E= 8.585984D-01
MO Center= 6.2D-01, 6.4D-06, 2.7D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.489358 2 Cl s 121 -2.973201 2 Cl s
23 2.923339 1 Ce px 139 -2.773547 2 Cl px
56 -2.405368 1 Ce dxx 26 -2.083268 1 Ce px
151 -2.061848 2 Cl dyy 153 -2.060711 2 Cl dzz
92 -1.890265 1 Ce fxxx 85 -1.203531 1 Ce fxyy
Vector 73 Occ=0.000000D+00 E= 1.152751D+00
MO Center= -5.3D-01, -5.2D-06, -1.8D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.281648 1 Ce gyyzz 116 -0.904069 1 Ce gzzzz
112 -0.676793 1 Ce gyyyy 105 -0.414759 1 Ce gxxyy
107 0.387219 1 Ce gxxzz 8 -0.331211 1 Ce s
55 0.216229 1 Ce dzz 7 -0.172839 1 Ce s
26 -0.137342 1 Ce px 53 0.114931 1 Ce dyy
Vector 74 Occ=0.000000D+00 E= 1.152889D+00
MO Center= -5.3D-01, -3.2D-06, -1.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 3.118993 1 Ce gyyyz 115 -2.793822 1 Ce gyzzz
106 0.232770 1 Ce gxxyz 54 -0.210751 1 Ce dyz
60 -0.041487 1 Ce dyz 48 0.026742 1 Ce dyz
Vector 75 Occ=0.000000D+00 E= 1.154554D+00
MO Center= -5.2D-01, 1.3D-05, 2.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.267214 1 Ce gxyyz 111 -2.098163 1 Ce gxzzz
104 0.066325 1 Ce gxxxz 52 -0.027621 1 Ce dxz
89 -0.026973 1 Ce fyyz
Vector 76 Occ=0.000000D+00 E= 1.158048D+00
MO Center= -5.2D-01, 2.1D-05, 3.4D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.296556 1 Ce gxyzz 108 -2.069514 1 Ce gxyyy
27 -0.029719 1 Ce py 100 0.029616 1 Ce fyzz
Vector 77 Occ=0.000000D+00 E= 1.168177D+00
MO Center= -4.7D-01, -3.2D-05, -4.7D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.467081 1 Ce gxxyy 107 -3.474054 1 Ce gxxzz
114 0.568608 1 Ce gyyzz 112 -0.497412 1 Ce gyyyy
116 0.292227 1 Ce gzzzz 55 0.219548 1 Ce dzz
53 -0.183779 1 Ce dyy 153 0.088572 2 Cl dzz
151 -0.083242 2 Cl dyy 95 0.075950 1 Ce fxyy
Vector 78 Occ=0.000000D+00 E= 1.168807D+00
MO Center= -4.6D-01, -2.6D-05, -2.3D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.137884 1 Ce gxxyz 113 -0.678827 1 Ce gyyyz
115 -0.610961 1 Ce gyzzz 54 -0.591458 1 Ce dyz
152 -0.172236 2 Cl dyz 146 -0.126754 2 Cl dyz
96 0.122622 1 Ce fxyz 48 0.111116 1 Ce dyz
60 -0.086778 1 Ce dyz 36 0.043871 1 Ce dyz
Vector 79 Occ=0.000000D+00 E= 1.232077D+00
MO Center= -5.3D-01, -2.7D-05, -4.2D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.099647 1 Ce dyz 115 -5.903741 1 Ce gyzzz
113 -5.720205 1 Ce gyyyz 106 -5.185578 1 Ce gxxyz
60 1.329044 1 Ce dyz 48 -1.207518 1 Ce dyz
36 -0.571405 1 Ce dyz 42 0.207650 1 Ce dyz
152 -0.033109 2 Cl dyz
Vector 80 Occ=0.000000D+00 E= 1.235961D+00
MO Center= -5.3D-01, -1.5D-05, 1.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.563271 1 Ce dyy 55 -3.562045 1 Ce dzz
112 -2.909913 1 Ce gyyyy 116 2.881142 1 Ce gzzzz
105 -2.702395 1 Ce gxxyy 107 2.707990 1 Ce gxxzz
59 0.670941 1 Ce dyy 61 -0.659801 1 Ce dzz
49 0.613104 1 Ce dzz 47 -0.601117 1 Ce dyy
Vector 81 Occ=0.000000D+00 E= 1.244144D+00
MO Center= -4.1D-01, 4.4D-05, -3.0D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.600185 1 Ce gxyyz 111 5.534577 1 Ce gxzzz
52 -4.422828 1 Ce dxz 58 -1.278619 1 Ce dxz
104 1.146730 1 Ce gxxxz 46 0.781341 1 Ce dxz
28 -0.645616 1 Ce pz 99 0.410415 1 Ce fyyz
101 0.393478 1 Ce fzzz 150 -0.358974 2 Cl dxz
Vector 82 Occ=0.000000D+00 E= 1.246420D+00
MO Center= -3.5D-01, 2.7D-05, 4.8D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 5.062249 1 Ce gxyyy 110 4.995968 1 Ce gxyzz
51 -3.577363 1 Ce dxy 57 -1.129477 1 Ce dxy
27 -0.649209 1 Ce py 45 0.643130 1 Ce dxy
149 -0.424366 2 Cl dxy 100 0.400968 1 Ce fyzz
98 0.387872 1 Ce fyyy 33 0.288823 1 Ce dxy
Vector 83 Occ=0.000000D+00 E= 1.278496D+00
MO Center= -3.2D-01, 1.1D-04, 2.7D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.858575 1 Ce px 105 -3.541048 1 Ce gxxyy
107 -3.546903 1 Ce gxxzz 114 2.583559 1 Ce gyyzz
95 -2.413939 1 Ce fxyy 97 -2.400933 1 Ce fxzz
50 2.022917 1 Ce dxx 122 -1.883704 2 Cl s
9 1.809007 1 Ce s 23 -1.675152 1 Ce px
Vector 84 Occ=0.000000D+00 E= 1.281507D+00
MO Center= -2.1D-01, 8.0D-07, -2.6D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.501200 1 Ce gxxxz 52 -5.637196 1 Ce dxz
111 3.200237 1 Ce gxzzz 109 3.094729 1 Ce gxyyz
58 -0.982223 1 Ce dxz 46 0.953778 1 Ce dxz
28 0.888917 1 Ce pz 99 -0.485236 1 Ce fyyz
101 -0.485818 1 Ce fzzz 150 0.483942 2 Cl dxz
Vector 85 Occ=0.000000D+00 E= 1.289638D+00
MO Center= -2.7D-01, -9.8D-05, 1.3D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -6.587665 1 Ce gxxxy 51 6.190109 1 Ce dxy
110 -3.937100 1 Ce gxyzz 108 -3.912054 1 Ce gxyyy
57 1.162431 1 Ce dxy 45 -1.044520 1 Ce dxy
27 -0.991564 1 Ce py 98 0.551547 1 Ce fyyy
100 0.549404 1 Ce fyzz 33 -0.497117 1 Ce dxy
Vector 86 Occ=0.000000D+00 E= 1.466727D+00
MO Center= 3.8D-01, -1.0D-05, -3.3D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.937157 2 Cl s 26 -5.722563 1 Ce px
95 3.243428 1 Ce fxyy 97 3.237090 1 Ce fxzz
9 3.165801 1 Ce s 102 -2.761048 1 Ce gxxxx
23 -2.620101 1 Ce px 92 2.611239 1 Ce fxxx
50 2.560390 1 Ce dxx 151 -2.467171 2 Cl dyy
Vector 87 Occ=0.000000D+00 E= 1.646613D+00
MO Center= 1.8D+00, -5.3D-06, -1.0D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.726625 2 Cl s 26 4.749789 1 Ce px
148 -4.191102 2 Cl dxx 151 -3.783200 2 Cl dyy
153 -3.783479 2 Cl dzz 23 3.440827 1 Ce px
95 -3.386919 1 Ce fxyy 97 -3.377037 1 Ce fxzz
82 -2.438889 1 Ce fxxx 92 -2.413485 1 Ce fxxx
Vector 88 Occ=0.000000D+00 E= 1.688544D+00
MO Center= -5.4D-01, -6.6D-07, 1.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.112474 1 Ce pz 25 11.216468 1 Ce pz
94 -10.287490 1 Ce fxxz 99 -10.279379 1 Ce fyyz
101 -10.282540 1 Ce fzzz 84 -7.383081 1 Ce fxxz
89 -7.376999 1 Ce fyyz 91 -7.373277 1 Ce fzzz
19 -2.078916 1 Ce pz 74 -1.160410 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.691876D+00
MO Center= -5.4D-01, -1.5D-06, -4.1D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.045057 1 Ce py 24 11.150829 1 Ce py
93 -10.263203 1 Ce fxxy 98 -10.240113 1 Ce fyyy
100 -10.226041 1 Ce fyzz 90 -7.343075 1 Ce fyzz
83 -7.295187 1 Ce fxxy 88 -7.323821 1 Ce fyyy
18 -2.056501 1 Ce py 73 -1.164834 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.756110D+00
MO Center= -7.0D-01, -3.6D-06, 1.7D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.276560 1 Ce px 92 -11.708947 1 Ce fxxx
95 -10.914835 1 Ce fxyy 97 -10.884454 1 Ce fxzz
23 9.460190 1 Ce px 87 -6.827528 1 Ce fxzz
82 -6.750560 1 Ce fxxx 85 -6.757390 1 Ce fxyy
9 3.291074 1 Ce s 17 -1.872946 1 Ce px
Vector 91 Occ=0.000000D+00 E= 1.960722D+00
MO Center= -5.2D-01, -5.2D-06, -5.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.942923 1 Ce fyyz 99 -1.343772 1 Ce fyyz
91 -1.124598 1 Ce fzzz 69 -0.989928 1 Ce fyyz
79 -0.944931 1 Ce fyyz 101 0.564222 1 Ce fzzz
84 0.402160 1 Ce fxxz 71 0.367592 1 Ce fzzz
81 0.347031 1 Ce fzzz 94 -0.203563 1 Ce fxxz
Vector 92 Occ=0.000000D+00 E= 1.963411D+00
MO Center= -5.3D-01, -3.7D-07, -9.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.016623 1 Ce fyzz 100 -1.467402 1 Ce fyzz
70 -1.079093 1 Ce fyzz 88 -1.041370 1 Ce fyyy
80 -1.022862 1 Ce fyzz 98 0.421686 1 Ce fyyy
68 0.348621 1 Ce fyyy 78 0.322700 1 Ce fyyy
83 -0.109328 1 Ce fxxy 27 0.069789 1 Ce py
Vector 93 Occ=0.000000D+00 E= 1.966420D+00
MO Center= -4.8D-01, -1.4D-05, -2.5D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.539840 1 Ce fxyy 87 -2.387063 1 Ce fxzz
97 1.302110 1 Ce fxzz 95 -0.976419 1 Ce fxyy
65 -0.868044 1 Ce fxyy 67 0.869050 1 Ce fxzz
77 0.826939 1 Ce fxzz 75 -0.804427 1 Ce fxyy
26 -0.275627 1 Ce px 92 0.154667 1 Ce fxxx
Vector 94 Occ=0.000000D+00 E= 1.976632D+00
MO Center= -4.8D-01, -1.3D-05, -2.7D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.932553 1 Ce fxyz 96 -2.278158 1 Ce fxyz
66 -1.727250 1 Ce fxyz 76 -1.644417 1 Ce fxyz
146 0.243443 2 Cl dyz 106 0.075568 1 Ce gxxyz
152 -0.048845 2 Cl dyz
Vector 95 Occ=0.000000D+00 E= 2.025689D+00
MO Center= -4.3D-01, 2.0D-05, -1.7D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.240626 1 Ce fxxy 93 -1.384006 1 Ce fxxy
63 -1.030907 1 Ce fxxy 73 -0.949011 1 Ce fxxy
98 0.796186 1 Ce fyyy 88 -0.753835 1 Ce fyyy
27 -0.744298 1 Ce py 100 0.746733 1 Ce fyzz
90 -0.653611 1 Ce fyzz 108 0.397974 1 Ce gxyyy
Vector 96 Occ=0.000000D+00 E= 2.029356D+00
MO Center= -4.3D-01, 6.8D-06, 4.0D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.156963 1 Ce fxxz 94 -1.432021 1 Ce fxxz
89 -1.131031 1 Ce fyyz 64 -1.054666 1 Ce fxxz
74 -0.978087 1 Ce fxxz 99 0.864150 1 Ce fyyz
101 0.638070 1 Ce fzzz 91 -0.634063 1 Ce fzzz
28 -0.612380 1 Ce pz 69 0.409920 1 Ce fyyz
Vector 97 Occ=0.000000D+00 E= 2.154431D+00
MO Center= -3.5D-01, -2.2D-05, -4.9D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.719349 1 Ce px 122 -4.862686 2 Cl s
95 -4.175517 1 Ce fxyy 97 -4.168789 1 Ce fxzz
23 -2.130253 1 Ce px 56 2.053450 1 Ce dxx
85 1.958743 1 Ce fxyy 87 1.945413 1 Ce fxzz
82 -1.416005 1 Ce fxxx 139 1.409155 2 Cl px
Vector 98 Occ=0.000000D+00 E= 2.198933D+00
MO Center= 2.0D+00, -1.4D-06, -1.0D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.112835 2 Cl pz 135 1.968966 2 Cl pz
28 -1.404701 1 Ce pz 141 1.228451 2 Cl pz
94 0.987428 1 Ce fxxz 125 -0.777915 2 Cl pz
99 0.688854 1 Ce fyyz 101 0.690730 1 Ce fzzz
104 0.611990 1 Ce gxxxz 132 -0.584053 2 Cl pz
Vector 99 Occ=0.000000D+00 E= 2.199094D+00
MO Center= 2.0D+00, -1.1D-06, 1.2D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.112936 2 Cl py 134 1.969139 2 Cl py
27 -1.394103 1 Ce py 140 1.228605 2 Cl py
93 0.979898 1 Ce fxxy 124 -0.777998 2 Cl py
98 0.682857 1 Ce fyyy 100 0.686041 1 Ce fyzz
103 0.607884 1 Ce gxxxy 131 -0.583932 2 Cl py
Vector 100 Occ=0.000000D+00 E= 2.281903D+00
MO Center= 2.8D-02, 9.0D-06, -2.8D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.689473 1 Ce gxxyy 107 -3.653899 1 Ce gxxzz
8 3.609186 1 Ce s 114 -3.583624 1 Ce gyyzz
9 -2.796405 1 Ce s 53 2.116823 1 Ce dyy
55 2.073369 1 Ce dzz 50 1.910297 1 Ce dxx
47 -1.861534 1 Ce dyy 49 -1.846382 1 Ce dzz
Vector 101 Occ=0.000000D+00 E= 2.306324D+00
MO Center= 1.9D+00, 8.6D-07, 2.9D-06, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.952313 2 Cl dyy 147 -0.950921 2 Cl dzz
151 -0.618526 2 Cl dyy 153 0.608994 2 Cl dzz
85 -0.369474 1 Ce fxyy 87 0.350040 1 Ce fxzz
97 -0.329294 1 Ce fxzz 107 -0.308075 1 Ce gxxzz
95 0.295198 1 Ce fxyy 105 0.235099 1 Ce gxxyy
Vector 102 Occ=0.000000D+00 E= 2.306552D+00
MO Center= 1.9D+00, 7.0D-07, 1.1D-07, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.902182 2 Cl dyz 152 -1.227342 2 Cl dyz
86 -0.743607 1 Ce fxyz 96 0.635273 1 Ce fxyz
106 0.542912 1 Ce gxxyz 66 0.224264 1 Ce fxyz
76 0.198681 1 Ce fxyz 113 -0.157963 1 Ce gyyyz
115 -0.157301 1 Ce gyzzz 60 0.117530 1 Ce dyz
Vector 103 Occ=0.000000D+00 E= 2.476828D+00
MO Center= 1.8D+00, 1.3D-06, -3.9D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.897641 2 Cl dxz 150 -1.660167 2 Cl dxz
104 -1.106212 1 Ce gxxxz 28 -0.861868 1 Ce pz
94 -0.834100 1 Ce fxxz 84 0.723511 1 Ce fxxz
99 0.575064 1 Ce fyyz 101 0.572310 1 Ce fzzz
58 -0.464256 1 Ce dxz 52 0.392062 1 Ce dxz
Vector 104 Occ=0.000000D+00 E= 2.477129D+00
MO Center= 1.8D+00, -4.7D-04, -1.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.897510 2 Cl dxy 149 -1.660294 2 Cl dxy
103 -1.095955 1 Ce gxxxy 27 -0.875860 1 Ce py
93 -0.827192 1 Ce fxxy 83 0.731115 1 Ce fxxy
98 0.582711 1 Ce fyyy 100 0.580185 1 Ce fyzz
57 -0.466274 1 Ce dxy 24 0.378682 1 Ce py
Vector 105 Occ=0.000000D+00 E= 2.478394D+00
MO Center= 1.6D+00, 4.6D-04, 3.8D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.695594 1 Ce px 122 -2.462280 2 Cl s
92 -2.170821 1 Ce fxxx 85 -1.805750 1 Ce fxyy
87 -1.797960 1 Ce fxzz 23 1.782419 1 Ce px
136 -1.641900 2 Cl px 9 -1.623044 1 Ce s
8 1.365223 1 Ce s 102 -1.367480 1 Ce gxxxx
Vector 106 Occ=0.000000D+00 E= 2.902694D+00
MO Center= 1.4D+00, 1.1D-06, -1.5D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.507218 1 Ce px 122 -3.416611 2 Cl s
102 2.952827 1 Ce gxxxx 136 2.502507 2 Cl px
50 -2.084392 1 Ce dxx 95 -2.072615 1 Ce fxyy
97 -2.069979 1 Ce fxzz 121 1.820832 2 Cl s
133 -1.669582 2 Cl px 56 1.587147 1 Ce dxx
Vector 107 Occ=0.000000D+00 E= 3.752949D+00
MO Center= -5.3D-01, -2.7D-04, 1.7D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.194743 1 Ce dzz 53 6.124189 1 Ce dyy
116 3.672305 1 Ce gzzzz 105 -3.644363 1 Ce gxxyy
107 3.624907 1 Ce gxxzz 112 -3.628237 1 Ce gyyyy
49 3.339665 1 Ce dzz 47 -3.300603 1 Ce dyy
43 -0.937912 1 Ce dzz 41 0.926938 1 Ce dyy
Vector 108 Occ=0.000000D+00 E= 3.758487D+00
MO Center= -5.7D-01, -1.1D-03, -1.8D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.142535 1 Ce pz 84 -14.263312 1 Ce fxxz
89 -14.263426 1 Ce fyyz 91 -14.266617 1 Ce fzzz
28 11.482632 1 Ce pz 22 8.767466 1 Ce pz
94 -7.989184 1 Ce fxxz 99 -7.988260 1 Ce fyyz
101 -7.987481 1 Ce fzzz 19 -5.339556 1 Ce pz
Vector 109 Occ=0.000000D+00 E= 3.762334D+00
MO Center= -5.7D-01, 6.5D-05, -1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.120922 1 Ce py 83 -12.010752 1 Ce fxxy
88 -12.003908 1 Ce fyyy 90 -11.999076 1 Ce fyzz
27 9.677926 1 Ce py 21 7.351172 1 Ce py
93 -6.730681 1 Ce fxxy 98 -6.734403 1 Ce fyyy
100 -6.734728 1 Ce fyzz 54 6.626337 1 Ce dyz
Vector 110 Occ=0.000000D+00 E= 3.762458D+00
MO Center= -5.4D-01, 1.3D-03, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -10.390617 1 Ce dyz 24 10.294831 1 Ce py
83 -7.670499 1 Ce fxxy 88 -7.665995 1 Ce fyyy
90 -7.662916 1 Ce fyzz 27 6.181326 1 Ce py
106 6.137018 1 Ce gxxyz 113 6.159044 1 Ce gyyyz
115 6.154683 1 Ce gyzzz 48 5.601635 1 Ce dyz
Vector 111 Occ=0.000000D+00 E= 3.785920D+00
MO Center= -4.7D-01, -8.3D-04, -3.2D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.470231 1 Ce dxy 103 -7.524007 1 Ce gxxxy
108 -7.417382 1 Ce gxyyy 110 -7.420525 1 Ce gxyzz
45 -6.656623 1 Ce dxy 24 -2.223088 1 Ce py
39 1.856558 1 Ce dxy 83 1.713838 1 Ce fxxy
88 1.698090 1 Ce fyyy 90 1.699540 1 Ce fyzz
Vector 112 Occ=0.000000D+00 E= 3.795060D+00
MO Center= -4.8D-01, -1.6D-05, -6.7D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.501688 1 Ce dxz 104 -7.536327 1 Ce gxxxz
109 -7.437279 1 Ce gxyyz 111 -7.434703 1 Ce gxzzz
46 -6.680344 1 Ce dxz 40 1.866209 1 Ce dxz
25 -1.752851 1 Ce pz 84 1.359951 1 Ce fxxz
89 1.345976 1 Ce fyyz 91 1.346642 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 3.800216D+00
MO Center= -3.7D-01, 8.3D-04, 1.6D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.625119 1 Ce px 82 -14.399501 1 Ce fxxx
85 -14.292917 1 Ce fxyy 87 -14.279910 1 Ce fxzz
26 13.761048 1 Ce px 95 -9.144642 1 Ce fxyy
97 -9.150344 1 Ce fxzz 20 8.695645 1 Ce px
92 -8.656882 1 Ce fxxx 17 -5.346180 1 Ce px
Vector 114 Occ=0.000000D+00 E= 3.961622D+00
MO Center= -5.6D-01, -1.1D-05, 2.9D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 8.152300 1 Ce dxx 102 -5.632445 1 Ce gxxxx
26 4.550539 1 Ce px 114 4.537845 1 Ce gyyzz
44 -4.256360 1 Ce dxx 53 -4.046305 1 Ce dyy
55 -3.975873 1 Ce dzz 23 3.565935 1 Ce px
92 -3.518285 1 Ce fxxx 85 -2.909651 1 Ce fxyy
Vector 115 Occ=0.000000D+00 E= 4.413503D+00
MO Center= 1.9D+00, 5.5D-07, 1.0D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.860133 2 Cl s 121 7.101751 2 Cl s
151 -4.028402 2 Cl dyy 153 -4.028437 2 Cl dzz
148 -3.946555 2 Cl dxx 120 -3.633565 2 Cl s
142 -3.211465 2 Cl dxx 26 -3.184071 1 Ce px
145 -3.194522 2 Cl dyy 147 -3.194503 2 Cl dzz
Vector 116 Occ=0.000000D+00 E= 6.367069D+00
MO Center= -5.3D-01, 7.5D-06, -1.3D-05, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.175008 1 Ce fyyz 69 -2.089531 1 Ce fyyz
89 -2.017838 1 Ce fyyz 81 -1.421203 1 Ce fzzz
74 0.961775 1 Ce fxxz 71 0.908555 1 Ce fzzz
91 0.796837 1 Ce fzzz 84 -0.692201 1 Ce fxxz
64 -0.632640 1 Ce fxxz 99 0.536045 1 Ce fyyz
Vector 117 Occ=0.000000D+00 E= 6.404061D+00
MO Center= -5.3D-01, -1.1D-05, 4.0D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.465400 1 Ce fxxy 63 -2.247627 1 Ce fxxy
83 -2.232004 1 Ce fxxy 78 -1.308895 1 Ce fyyy
68 0.839451 1 Ce fyyy 88 0.791901 1 Ce fyyy
93 0.716519 1 Ce fxxy 80 0.393939 1 Ce fyzz
98 -0.391334 1 Ce fyyy 70 -0.272406 1 Ce fyzz
Vector 118 Occ=0.000000D+00 E= 6.427238D+00
MO Center= -5.3D-01, -1.9D-06, -3.1D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.832262 1 Ce fxyz 66 -3.817674 1 Ce fxyz
86 -3.577040 1 Ce fxyz 96 1.105549 1 Ce fxyz
152 -0.052606 2 Cl dyz
Vector 119 Occ=0.000000D+00 E= 6.448801D+00
MO Center= -5.3D-01, -3.2D-05, 1.6D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.048348 1 Ce fxzz 75 2.777909 1 Ce fxyy
67 2.005384 1 Ce fxzz 87 1.980335 1 Ce fxzz
65 -1.787896 1 Ce fxyy 85 -1.591181 1 Ce fxyy
97 -0.647518 1 Ce fxzz 95 0.455268 1 Ce fxyy
23 -0.152102 1 Ce px 72 0.151398 1 Ce fxxx
Vector 120 Occ=0.000000D+00 E= 6.454806D+00
MO Center= -5.3D-01, 2.2D-05, 1.6D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.646858 1 Ce fyzz 70 -2.389581 1 Ce fyzz
90 -2.309989 1 Ce fyzz 73 -1.357325 1 Ce fxxy
63 0.859799 1 Ce fxxy 78 -0.805088 1 Ce fyyy
83 0.786070 1 Ce fxxy 100 0.713725 1 Ce fyzz
68 0.511418 1 Ce fyyy 88 0.409606 1 Ce fyyy
Vector 121 Occ=0.000000D+00 E= 6.462214D+00
MO Center= -5.3D-01, -1.7D-06, -5.2D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.559954 1 Ce fxxz 64 -2.323279 1 Ce fxxz
84 -2.332802 1 Ce fxxz 79 -1.869400 1 Ce fyyz
69 1.201275 1 Ce fyyz 89 1.086048 1 Ce fyyz
94 0.727637 1 Ce fxxz 81 -0.613020 1 Ce fzzz
99 -0.504011 1 Ce fyyz 71 0.374736 1 Ce fzzz
Vector 122 Occ=0.000000D+00 E= 6.571880D+00
MO Center= -5.2D-01, 2.4D-05, 5.9D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.452102 1 Ce fxyy 26 2.379545 1 Ce px
77 -2.015791 1 Ce fxzz 122 -1.942712 2 Cl s
85 1.844578 1 Ce fxyy 95 -1.675814 1 Ce fxyy
72 1.623033 1 Ce fxxx 65 1.601953 1 Ce fxyy
97 -1.593589 1 Ce fxzz 87 1.577925 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.316389D+00
MO Center= -5.3D-01, -9.6D-06, 3.2D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.227708 1 Ce gxxyy 107 -3.239474 1 Ce gxxzz
8 3.047628 1 Ce s 44 -3.053499 1 Ce dxx
114 -2.979028 1 Ce gyyzz 49 -2.887215 1 Ce dzz
47 -2.865153 1 Ce dyy 50 2.615849 1 Ce dxx
5 2.559907 1 Ce s 4 -2.424330 1 Ce s
Vector 124 Occ=0.000000D+00 E= 7.985477D+00
MO Center= -5.3D-01, -1.5D-06, -1.4D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.679719 1 Ce pz 25 17.442199 1 Ce pz
84 -15.792399 1 Ce fxxz 89 -15.795567 1 Ce fyyz
91 -15.800740 1 Ce fzzz 19 -11.941904 1 Ce pz
28 7.639917 1 Ce pz 74 -6.743012 1 Ce fxxz
79 -6.738657 1 Ce fyyz 81 -6.729316 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 7.988911D+00
MO Center= -5.3D-01, 3.6D-06, -4.8D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.732618 1 Ce py 24 17.471410 1 Ce py
83 -15.827906 1 Ce fxxy 88 -15.825065 1 Ce fyyy
90 -15.824677 1 Ce fyzz 18 -11.921728 1 Ce py
27 7.652079 1 Ce py 73 -6.763304 1 Ce fxxy
78 -6.767259 1 Ce fyyy 80 -6.775295 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.023873D+00
MO Center= -5.2D-01, 6.2D-06, 1.1D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.918479 1 Ce px 23 17.584013 1 Ce px
82 -16.282532 1 Ce fxxx 85 -16.193456 1 Ce fxyy
87 -16.188384 1 Ce fxzz 17 -12.145115 1 Ce px
26 9.605195 1 Ce px 75 -6.849555 1 Ce fxyy
77 -6.864131 1 Ce fxzz 72 -6.776845 1 Ce fxxx
Vector 127 Occ=0.000000D+00 E= 1.054069D+01
MO Center= -5.3D-01, -5.0D-06, -2.8D-06, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.404530 1 Ce dzz 53 4.146952 1 Ce dyy
49 3.744197 1 Ce dzz 43 -3.612320 1 Ce dzz
47 -3.560417 1 Ce dyy 41 3.425998 1 Ce dyy
105 -2.460222 1 Ce gxxyy 116 2.439635 1 Ce gzzzz
112 -2.301856 1 Ce gyyyy 107 2.272166 1 Ce gxxzz
Vector 128 Occ=0.000000D+00 E= 1.054251D+01
MO Center= -5.3D-01, -2.7D-06, -1.6D-05, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.562442 1 Ce dyz 48 -7.311236 1 Ce dyz
42 7.045886 1 Ce dyz 106 -4.744219 1 Ce gxxyz
113 -4.749246 1 Ce gyyyz 115 -4.744756 1 Ce gyzzz
36 -3.504947 1 Ce dyz 60 0.404463 1 Ce dyz
51 -0.034423 1 Ce dxy 45 0.029087 1 Ce dxy
Vector 129 Occ=0.000000D+00 E= 1.056027D+01
MO Center= -5.2D-01, 4.3D-06, 2.8D-06, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.745228 1 Ce dxz 46 -7.391250 1 Ce dxz
40 7.074902 1 Ce dxz 104 -4.911441 1 Ce gxxxz
109 -4.875361 1 Ce gxyyz 111 -4.872046 1 Ce gxzzz
34 -3.509663 1 Ce dxz 58 0.475083 1 Ce dxz
28 -0.076957 1 Ce pz 132 -0.072840 2 Cl pz
Vector 130 Occ=0.000000D+00 E= 1.057050D+01
MO Center= -5.2D-01, 2.6D-06, 1.6D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.749298 1 Ce dxy 45 -7.396388 1 Ce dxy
39 7.076530 1 Ce dxy 103 -4.916374 1 Ce gxxxy
108 -4.873379 1 Ce gxyyy 110 -4.875338 1 Ce gxyzz
33 -3.508311 1 Ce dxy 57 0.475722 1 Ce dxy
21 -0.118428 1 Ce py 27 -0.096848 1 Ce py
Vector 131 Occ=0.000000D+00 E= 1.069476D+01
MO Center= -5.3D-01, 2.5D-06, -2.0D-06, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.711279 1 Ce dxx 44 -4.668033 1 Ce dxx
38 4.201394 1 Ce dxx 102 -3.512150 1 Ce gxxxx
114 3.031973 1 Ce gyyzz 53 -3.015952 1 Ce dyy
55 -2.599413 1 Ce dzz 47 2.299971 1 Ce dyy
41 -2.226281 1 Ce dyy 32 -2.064869 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.426250D+01
MO Center= 2.0D+00, -1.8D-09, -3.5D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.895058 2 Cl s 122 4.287793 2 Cl s
119 -3.152583 2 Cl s 142 -2.541496 2 Cl dxx
145 -2.535912 2 Cl dyy 147 -2.535909 2 Cl dzz
151 -1.833382 2 Cl dyy 153 -1.833382 2 Cl dzz
148 -1.811655 2 Cl dxx 120 1.420283 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.696479D+01
MO Center= -5.3D-01, 4.7D-09, -2.1D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.383793 1 Ce pz 74 -16.206833 1 Ce fxxz
79 -16.203316 1 Ce fyyz 81 -16.203431 1 Ce fzzz
25 12.296874 1 Ce pz 84 -12.228452 1 Ce fxxz
89 -12.230851 1 Ce fyyz 91 -12.230515 1 Ce fzzz
19 10.029624 1 Ce pz 16 8.625640 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.698456D+01
MO Center= -5.3D-01, -2.4D-06, 9.6D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.338999 1 Ce py 73 -16.192259 1 Ce fxxy
78 -16.189588 1 Ce fyyy 80 -16.193826 1 Ce fyzz
24 12.269300 1 Ce py 83 -12.203076 1 Ce fxxy
88 -12.204700 1 Ce fyyy 90 -12.202068 1 Ce fyzz
18 10.051311 1 Ce py 15 8.622646 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.701734D+01
MO Center= -5.3D-01, 2.1D-06, 1.9D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.655592 1 Ce px 72 -16.297687 1 Ce fxxx
75 -16.311213 1 Ce fxyy 77 -16.316236 1 Ce fxzz
82 -12.575235 1 Ce fxxx 85 -12.543672 1 Ce fxyy
87 -12.540360 1 Ce fxzz 23 12.426896 1 Ce px
17 9.887500 1 Ce px 14 8.649979 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.464277D+01
MO Center= -5.2D-01, 3.4D-07, 2.0D-07, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.977141 1 Ce s 4 -24.667846 1 Ce s
32 -12.810371 1 Ce dxx 35 -12.788281 1 Ce dyy
37 -12.790345 1 Ce dzz 3 12.289931 1 Ce s
2 -4.674307 1 Ce s 6 4.467453 1 Ce s
7 2.731805 1 Ce s 44 -2.130641 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.583377D+01
MO Center= 2.0D+00, 1.6D-09, 4.8D-08, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.442147 2 Cl pz 125 3.406960 2 Cl pz
135 -2.417960 2 Cl pz 138 1.261131 2 Cl pz
141 -0.606363 2 Cl pz 28 0.483639 1 Ce pz
94 -0.308725 1 Ce fxxz 132 0.295317 2 Cl pz
99 -0.232482 1 Ce fyyz 101 -0.232469 1 Ce fzzz
Vector 138 Occ=0.000000D+00 E= 2.583401D+01
MO Center= 2.0D+00, 2.5D-08, 2.1D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.442147 2 Cl py 124 3.406960 2 Cl py
134 -2.417959 2 Cl py 137 1.261127 2 Cl py
140 -0.606358 2 Cl py 27 0.483713 1 Ce py
93 -0.308796 1 Ce fxxy 131 0.295305 2 Cl py
98 -0.232535 1 Ce fyyy 100 -0.232556 1 Ce fyzz
Vector 139 Occ=0.000000D+00 E= 2.690319D+01
MO Center= 2.0D+00, 1.6D-08, 1.7D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.538351 2 Cl px 126 3.539325 2 Cl px
133 -2.708832 2 Cl px 136 1.796171 2 Cl px
5 -1.122112 1 Ce s 102 1.007236 1 Ce gxxxx
50 -0.907695 1 Ce dxx 4 0.833202 1 Ce s
121 0.604928 2 Cl s 148 -0.557854 2 Cl dxx
Vector 140 Occ=0.000000D+00 E= 6.301737D+01
MO Center= -5.3D-01, 1.3D-09, -4.8D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.791041 1 Ce pz 16 7.741667 1 Ce pz
19 7.673994 1 Ce pz 74 -7.218267 1 Ce fxxz
79 -7.218360 1 Ce fyyz 81 -7.218039 1 Ce fzzz
25 4.548469 1 Ce pz 84 -4.489186 1 Ce fxxz
89 -4.488882 1 Ce fyyz 91 -4.489005 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.302730D+01
MO Center= -5.3D-01, -1.7D-07, -1.3D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.790638 1 Ce py 15 7.748210 1 Ce py
18 7.672911 1 Ce py 73 -7.217192 1 Ce fxxy
78 -7.217204 1 Ce fyyy 80 -7.217704 1 Ce fyzz
24 4.548378 1 Ce py 83 -4.489194 1 Ce fxxy
88 -4.488884 1 Ce fyyy 90 -4.488557 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.304632D+01
MO Center= -5.3D-01, 1.5D-07, 4.3D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.914320 1 Ce px 14 7.772667 1 Ce px
17 7.632140 1 Ce px 72 -7.268834 1 Ce fxxx
75 -7.273732 1 Ce fxyy 77 -7.274147 1 Ce fxzz
82 -4.629463 1 Ce fxxx 23 4.601107 1 Ce px
85 -4.618318 1 Ce fxyy 87 -4.617993 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.703231D+01
MO Center= -5.3D-01, 2.5D-08, 4.3D-08, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.309024 1 Ce s 4 -33.973754 1 Ce s
3 24.270381 1 Ce s 32 -12.942114 1 Ce dxx
35 -12.933761 1 Ce dyy 37 -12.934087 1 Ce dzz
2 -11.007700 1 Ce s 6 3.099681 1 Ce s
7 2.640873 1 Ce s 8 -2.277367 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.341882D+02
MO Center= -5.3D-01, -6.0D-09, -3.1D-08, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.986744 1 Ce s 5 9.630164 1 Ce s
4 -9.259480 1 Ce s 2 -6.667955 1 Ce s
32 -2.893267 1 Ce dxx 35 -2.891892 1 Ce dyy
37 -2.891922 1 Ce dzz 1 1.210254 1 Ce s
8 -0.839461 1 Ce s 7 0.457873 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.664790D+02
MO Center= -5.3D-01, -3.0D-10, 1.2D-07, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.787916 1 Ce pz 64 25.914907 1 Ce fxxz
69 25.914770 1 Ce fyyz 71 25.914728 1 Ce fzzz
19 -21.865544 1 Ce pz 74 15.388397 1 Ce fxxz
79 15.388711 1 Ce fyyz 81 15.388764 1 Ce fzzz
22 -10.449948 1 Ce pz 84 4.043738 1 Ce fxxz
Vector 146 Occ=0.000000D+00 E= 1.664895D+02
MO Center= -5.3D-01, -5.6D-09, -2.3D-10, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.786859 1 Ce py 63 25.914280 1 Ce fxxy
68 25.914236 1 Ce fyyy 70 25.914338 1 Ce fyzz
18 -21.866129 1 Ce py 73 15.389394 1 Ce fxxy
78 15.389595 1 Ce fyyy 80 15.389444 1 Ce fyzz
21 -10.451278 1 Ce py 83 4.044356 1 Ce fxxy
Vector 147 Occ=0.000000D+00 E= 1.665379D+02
MO Center= -5.3D-01, 6.1D-09, -8.7D-08, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.775276 1 Ce px 62 25.916572 1 Ce fxxx
65 25.915640 1 Ce fxyy 67 25.915833 1 Ce fxzz
17 -21.847375 1 Ce px 72 15.424237 1 Ce fxxx
75 15.427582 1 Ce fxyy 77 15.427321 1 Ce fxzz
20 -10.528376 1 Ce px 82 4.130439 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.212666D+02
MO Center= 2.0D+00, -9.8D-12, 2.1D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978355 2 Cl s 119 -1.762728 2 Cl s
117 -1.555305 2 Cl s 121 1.115991 2 Cl s
122 0.981694 2 Cl s 120 0.787813 2 Cl s
142 -0.610877 2 Cl dxx 145 -0.609854 2 Cl dyy
147 -0.609854 2 Cl dzz 151 -0.415933 2 Cl dyy
Vector 149 Occ=0.000000D+00 E= 2.546759D+02
MO Center= -5.3D-01, 1.4D-08, 1.5D-08, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.314351 1 Ce s 3 22.822277 1 Ce s
4 -21.712089 1 Ce s 2 -12.511220 1 Ce s
32 -7.255159 1 Ce dxx 35 -7.250963 1 Ce dyy
37 -7.251018 1 Ce dzz 8 -1.765021 1 Ce s
7 1.260324 1 Ce s 50 0.998574 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.634398D+02
MO Center= -5.3D-01, 2.0D-09, 5.6D-10, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.766189 1 Ce s 5 19.079615 1 Ce s
4 -18.170754 1 Ce s 2 -17.884289 1 Ce s
32 -5.686393 1 Ce dxx 35 -5.683154 1 Ce dyy
37 -5.683146 1 Ce dzz 1 1.917569 1 Ce s
8 -1.738014 1 Ce s 50 0.919221 1 Ce dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027725D+02
MO Center= 2.0D+00, -2.4D-11, -5.2D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653968 2 Cl s 117 0.411437 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.132410D+01
MO Center= -5.3D-01, -4.3D-07, -5.3D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.113277 1 Ce s 4 1.035941 1 Ce s
3 -0.594386 1 Ce s 2 0.213196 1 Ce s
6 -0.209327 1 Ce s 7 -0.120579 1 Ce s
8 0.057299 1 Ce s 38 -0.038819 1 Ce dxx
43 -0.038652 1 Ce dzz 41 -0.037132 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.915966D+00
MO Center= 2.0D+00, -1.4D-08, -3.5D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.615993 2 Cl s 119 0.498237 2 Cl s
118 -0.327486 2 Cl s 117 -0.121962 2 Cl s
121 0.025048 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.252964D+00
MO Center= -5.3D-01, -1.9D-07, -3.7D-05, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.634422 1 Ce pz 13 0.315438 1 Ce pz
19 -0.150714 1 Ce pz 14 -0.028940 1 Ce px
Vector 5 Occ=1.000000D+00 E=-8.250736D+00
MO Center= -5.3D-01, -1.9D-06, 3.7D-05, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.633515 1 Ce px 11 0.315346 1 Ce px
17 -0.152505 1 Ce px 16 0.028976 1 Ce pz
Vector 6 Occ=1.000000D+00 E=-8.227490D+00
MO Center= -5.3D-01, 2.0D-06, -7.6D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.634954 1 Ce py 12 0.315707 1 Ce py
18 -0.150692 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.637093D+00
MO Center= 2.0D+00, 8.8D-08, 1.1D-07, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238801 2 Cl px 126 0.335756 2 Cl px
133 0.044981 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.636444D+00
MO Center= 2.0D+00, -7.6D-08, -1.9D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238693 2 Cl py 127 0.335658 2 Cl py
134 0.045408 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.636423D+00
MO Center= 2.0D+00, -5.4D-10, -8.3D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238684 2 Cl pz 128 0.335655 2 Cl pz
135 0.045424 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-4.373072D+00
MO Center= -5.3D-01, -1.2D-06, 8.1D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.963655 1 Ce dxz 40 0.677927 1 Ce dxz
46 0.278337 1 Ce dxz
Vector 11 Occ=1.000000D+00 E=-4.353277D+00
MO Center= -5.3D-01, 1.5D-06, -7.0D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963242 1 Ce dyz 42 0.676514 1 Ce dyz
48 0.280573 1 Ce dyz
Vector 12 Occ=1.000000D+00 E=-4.344694D+00
MO Center= -5.3D-01, 1.3D-07, 1.4D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.547032 1 Ce dxx 38 0.383380 1 Ce dxx
37 -0.365380 1 Ce dzz 43 -0.256664 1 Ce dzz
35 -0.179301 1 Ce dyy 44 0.158252 1 Ce dxx
41 -0.126327 1 Ce dyy 49 -0.106974 1 Ce dzz
47 -0.052161 1 Ce dyy
Vector 13 Occ=1.000000D+00 E=-4.337414D+00
MO Center= -5.3D-01, -3.2D-06, 8.5D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.963675 1 Ce dxy 39 0.676626 1 Ce dxy
45 0.279148 1 Ce dxy
Vector 14 Occ=1.000000D+00 E=-4.329176D+00
MO Center= -5.3D-01, 3.6D-06, -1.5D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.526248 1 Ce dyy 37 -0.419017 1 Ce dzz
41 0.368848 1 Ce dyy 43 -0.293793 1 Ce dzz
47 0.153369 1 Ce dyy 49 -0.123299 1 Ce dzz
32 -0.107721 1 Ce dxx 38 -0.075780 1 Ce dxx
44 -0.031453 1 Ce dxx
Vector 15 Occ=1.000000D+00 E=-1.772714D+00
MO Center= -5.2D-01, 7.2D-06, 8.3D-06, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.775710 1 Ce s 4 -0.573886 1 Ce s
8 -0.364259 1 Ce s 3 0.297221 1 Ce s
49 -0.196831 1 Ce dzz 44 -0.192996 1 Ce dxx
47 -0.191297 1 Ce dyy 55 -0.167540 1 Ce dzz
50 -0.162656 1 Ce dxx 53 -0.162575 1 Ce dyy
Vector 16 Occ=1.000000D+00 E=-1.091413D+00
MO Center= 2.6D-01, 7.0D-06, 2.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.494994 1 Ce px 121 0.363158 2 Cl s
20 0.337552 1 Ce px 14 0.291896 1 Ce px
120 -0.214649 2 Cl s 122 0.126625 2 Cl s
11 0.115608 1 Ce px 119 -0.112025 2 Cl s
26 0.102433 1 Ce px 136 -0.060130 2 Cl px
Vector 17 Occ=1.000000D+00 E=-1.054942D+00
MO Center= -5.3D-01, 6.6D-06, -2.9D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.626993 1 Ce pz 22 0.424456 1 Ce pz
16 0.371570 1 Ce pz 13 0.147303 1 Ce pz
28 0.083092 1 Ce pz 101 0.051706 1 Ce fzzz
99 0.050958 1 Ce fyyz 94 0.046705 1 Ce fxxz
19 -0.037000 1 Ce pz
Vector 18 Occ=1.000000D+00 E=-1.041755D+00
MO Center= -5.3D-01, -1.9D-06, 2.2D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.624035 1 Ce py 21 0.421858 1 Ce py
15 0.369652 1 Ce py 12 0.146434 1 Ce py
27 0.087190 1 Ce py 100 0.055364 1 Ce fyzz
98 0.052323 1 Ce fyyy 93 0.046247 1 Ce fxxy
18 -0.036532 1 Ce py 90 0.026343 1 Ce fyzz
Vector 19 Occ=1.000000D+00 E=-9.707072D-01
MO Center= 1.2D+00, -4.9D-06, -5.9D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.563892 2 Cl s 23 -0.396470 1 Ce px
120 -0.337820 2 Cl s 122 0.267251 2 Cl s
20 -0.257787 1 Ce px 14 -0.224200 1 Ce px
119 -0.175978 2 Cl s 118 0.089487 2 Cl s
11 -0.088805 1 Ce px 97 -0.075147 1 Ce fxzz
Vector 20 Occ=1.000000D+00 E=-5.240307D-01
MO Center= 1.7D+00, -2.9D-08, 4.5D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.528274 2 Cl px 123 -0.329544 2 Cl px
139 0.284309 2 Cl px 133 0.247875 2 Cl px
23 0.158633 1 Ce px 56 -0.139038 1 Ce dxx
97 0.120765 1 Ce fxzz 95 0.118531 1 Ce fxyy
9 -0.114258 1 Ce s 26 -0.114626 1 Ce px
Vector 21 Occ=1.000000D+00 E=-5.150719D-01
MO Center= 1.8D+00, -5.3D-07, -2.9D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.540740 2 Cl pz 141 0.356246 2 Cl pz
125 -0.328166 2 Cl pz 135 0.243179 2 Cl pz
58 0.145693 1 Ce dxz 52 0.111336 1 Ce dxz
25 -0.091789 1 Ce pz 128 -0.082169 2 Cl pz
94 0.079652 1 Ce fxxz 28 0.064989 1 Ce pz
Vector 22 Occ=1.000000D+00 E=-5.148230D-01
MO Center= 1.8D+00, -1.6D-06, -1.7D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.541708 2 Cl py 140 0.356457 2 Cl py
124 -0.328744 2 Cl py 134 0.243706 2 Cl py
57 0.144884 1 Ce dxy 51 0.105512 1 Ce dxy
24 -0.091213 1 Ce py 127 -0.082317 2 Cl py
93 0.078562 1 Ce fxxy 27 0.064027 1 Ce py
Vector 23 Occ=0.000000D+00 E=-2.337306D-01
MO Center= -9.3D-01, 1.2D-04, 1.9D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.145302 1 Ce s 26 -0.598744 1 Ce px
97 0.286225 1 Ce fxzz 95 0.273362 1 Ce fxyy
50 -0.255733 1 Ce dxx 92 0.256532 1 Ce fxxx
10 0.241201 1 Ce s 56 -0.233108 1 Ce dxx
8 -0.231244 1 Ce s 5 0.225956 1 Ce s
Vector 24 Occ=0.000000D+00 E=-1.829859D-01
MO Center= -5.4D-01, 5.1D-04, 1.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.202937 1 Ce dyz 54 0.891129 1 Ce dyz
36 -0.237730 1 Ce dyz 106 -0.144094 1 Ce gxxyz
42 -0.140627 1 Ce dyz 113 -0.139065 1 Ce gyyyz
115 -0.129966 1 Ce gyzzz 48 0.094446 1 Ce dyz
96 -0.061208 1 Ce fxyz 152 0.030391 2 Cl dyz
Vector 25 Occ=0.000000D+00 E=-1.816323D-01
MO Center= -5.4D-01, 4.6D-04, 1.6D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.617451 1 Ce dyy 61 -0.607013 1 Ce dzz
55 -0.443960 1 Ce dzz 53 0.430359 1 Ce dyy
37 0.120358 1 Ce dzz 35 -0.112277 1 Ce dyy
9 -0.094527 1 Ce s 105 -0.079315 1 Ce gxxyy
43 0.071054 1 Ce dzz 116 0.071198 1 Ce gzzzz
Vector 26 Occ=0.000000D+00 E=-1.751971D-01
MO Center= -1.1D+00, -6.5D-04, 9.4D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.976961 1 Ce dxz 52 0.700792 1 Ce dxz
28 -0.628967 1 Ce pz 31 -0.561172 1 Ce pz
25 0.308970 1 Ce pz 99 0.287673 1 Ce fyyz
101 0.288299 1 Ce fzzz 94 0.237775 1 Ce fxxz
141 -0.198435 2 Cl pz 34 -0.191206 1 Ce dxz
Vector 27 Occ=0.000000D+00 E=-1.737181D-01
MO Center= -1.2D+00, 4.3D-05, -1.6D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.991746 1 Ce dxy 27 -0.770010 1 Ce py
51 0.666267 1 Ce dxy 30 -0.577575 1 Ce py
24 0.394338 1 Ce py 100 0.349843 1 Ce fyzz
98 0.341143 1 Ce fyyy 93 0.291660 1 Ce fxxy
140 -0.190350 2 Cl py 33 -0.178454 1 Ce dxy
Vector 28 Occ=0.000000D+00 E=-1.684377D-01
MO Center= -1.6D+00, -6.2D-04, -7.9D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.053110 1 Ce px 9 1.004817 1 Ce s
129 -0.859295 2 Cl s 26 0.630044 1 Ce px
56 -0.602011 1 Ce dxx 122 0.556414 2 Cl s
23 -0.405325 1 Ce px 50 -0.336477 1 Ce dxx
97 -0.294630 1 Ce fxzz 95 -0.282992 1 Ce fxyy
Vector 29 Occ=0.000000D+00 E=-1.342034D-01
MO Center= -1.2D-01, 1.5D-04, -1.9D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.852740 1 Ce pz 58 0.711009 1 Ce dxz
28 0.563823 1 Ce pz 52 0.508021 1 Ce dxz
25 -0.357663 1 Ce pz 94 -0.343168 1 Ce fxxz
141 -0.276701 2 Cl pz 99 -0.221543 1 Ce fyyz
101 -0.219018 1 Ce fzzz 138 -0.154400 2 Cl pz
Vector 30 Occ=0.000000D+00 E=-1.311056D-01
MO Center= -7.2D-02, 9.3D-05, 5.3D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.814928 1 Ce py 57 0.779171 1 Ce dxy
27 0.597648 1 Ce py 51 0.528109 1 Ce dxy
24 -0.364047 1 Ce py 93 -0.352116 1 Ce fxxy
140 -0.300178 2 Cl py 100 -0.246318 1 Ce fyzz
98 -0.233435 1 Ce fyyy 137 -0.156865 2 Cl py
Vector 31 Occ=0.000000D+00 E=-7.863042D-02
MO Center= 6.8D-01, -6.7D-05, -6.8D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.158052 1 Ce s 10 -2.375884 1 Ce s
56 -0.875802 1 Ce dxx 29 -0.861129 1 Ce px
122 0.510115 2 Cl s 129 0.501708 2 Cl s
50 -0.400058 1 Ce dxx 8 -0.315432 1 Ce s
61 -0.316712 1 Ce dzz 59 -0.311337 1 Ce dyy
Vector 32 Occ=0.000000D+00 E=-5.910643D-02
MO Center= -1.5D+00, -5.9D-07, 1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.405283 1 Ce s 10 -1.952363 1 Ce s
26 -1.165175 1 Ce px 29 1.140487 1 Ce px
59 -1.026509 1 Ce dyy 61 -1.020653 1 Ce dzz
122 -1.001128 2 Cl s 97 0.648665 1 Ce fxzz
95 0.615079 1 Ce fxyy 130 0.578182 2 Cl px
Vector 33 Occ=0.000000D+00 E=-1.327036D-02
MO Center= 2.1D+00, -6.2D-06, 9.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.778865 2 Cl pz 28 -0.784167 1 Ce pz
141 -0.732927 2 Cl pz 31 -0.620734 1 Ce pz
99 0.403098 1 Ce fyyz 101 0.383564 1 Ce fzzz
64 -0.248288 1 Ce fxxz 52 -0.192604 1 Ce dxz
25 0.178949 1 Ce pz 58 -0.172417 1 Ce dxz
Vector 34 Occ=0.000000D+00 E=-1.208152D-02
MO Center= 2.2D+00, 1.6D-03, -3.3D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.806276 2 Cl py 27 -0.953697 1 Ce py
140 -0.745211 2 Cl py 30 -0.610666 1 Ce py
100 0.464964 1 Ce fyzz 98 0.436395 1 Ce fyyy
93 0.292109 1 Ce fxxy 24 0.232501 1 Ce py
51 -0.197319 1 Ce dxy 57 -0.191503 1 Ce dxy
Vector 35 Occ=0.000000D+00 E=-1.163526D-02
MO Center= 1.5D+00, -1.5D-03, -8.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.748230 1 Ce s 129 -2.465488 2 Cl s
130 2.242967 2 Cl px 122 1.655139 2 Cl s
26 -1.417625 1 Ce px 29 1.199740 1 Ce px
56 -0.740291 1 Ce dxx 92 0.719238 1 Ce fxxx
139 -0.681527 2 Cl px 23 0.573942 1 Ce px
Vector 36 Occ=0.000000D+00 E= 1.892227D-03
MO Center= 7.4D-01, -6.4D-05, -4.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.930928 1 Ce s 129 -4.742795 2 Cl s
29 2.488111 1 Ce px 122 1.964645 2 Cl s
59 -1.090371 1 Ce dyy 61 -1.087093 1 Ce dzz
26 -1.007693 1 Ce px 139 0.732287 2 Cl px
10 0.696343 1 Ce s 92 0.581108 1 Ce fxxx
Vector 37 Occ=0.000000D+00 E= 1.321780D-02
MO Center= -5.1D-01, -5.6D-05, -8.2D-05, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.718591 1 Ce fxyz 96 1.411109 1 Ce fxyz
76 1.249975 1 Ce fxyz 86 1.182159 1 Ce fxyz
152 0.068466 2 Cl dyz
Vector 38 Occ=0.000000D+00 E= 1.465638D-02
MO Center= -2.9D-01, 2.1D-05, -1.1D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.009879 1 Ce fxxz 64 0.995567 1 Ce fxxz
84 0.732926 1 Ce fxxz 74 0.728281 1 Ce fxxz
69 -0.618473 1 Ce fyyz 28 -0.569024 1 Ce pz
132 0.484196 2 Cl pz 79 -0.439362 1 Ce fyyz
89 -0.385164 1 Ce fyyz 141 -0.268911 2 Cl pz
Vector 39 Occ=0.000000D+00 E= 1.941977D-02
MO Center= -4.1D-01, -4.2D-04, -7.0D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -0.908766 2 Cl s 67 0.875488 1 Ce fxzz
65 -0.794413 1 Ce fxyy 97 0.722022 1 Ce fxzz
95 -0.690327 1 Ce fxyy 122 0.654377 2 Cl s
77 0.634542 1 Ce fxzz 9 0.605664 1 Ce s
130 0.597229 2 Cl px 75 -0.580995 1 Ce fxyy
Vector 40 Occ=0.000000D+00 E= 2.109489D-02
MO Center= -5.1D-01, 4.1D-04, 1.2D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.076683 1 Ce fyzz 100 1.028677 1 Ce fyzz
80 0.786435 1 Ce fyzz 90 0.757355 1 Ce fyzz
27 -0.329321 1 Ce py 63 -0.292527 1 Ce fxxy
68 -0.261214 1 Ce fyyy 73 -0.207203 1 Ce fxxy
83 -0.195861 1 Ce fxxy 78 -0.185768 1 Ce fyyy
Vector 41 Occ=0.000000D+00 E= 2.798862D-02
MO Center= -5.0D-01, 2.7D-05, 2.8D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.876778 1 Ce fyyz 99 0.854852 1 Ce fyyz
79 0.639891 1 Ce fyyz 89 0.630791 1 Ce fyyz
71 -0.415448 1 Ce fzzz 94 0.386512 1 Ce fxxz
64 0.369246 1 Ce fxxz 81 -0.300021 1 Ce fzzz
91 -0.279553 1 Ce fzzz 101 -0.275687 1 Ce fzzz
Vector 42 Occ=0.000000D+00 E= 3.645053D-02
MO Center= -3.7D-01, 7.0D-05, 4.3D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.215042 1 Ce fxxy 63 1.011842 1 Ce fxxy
27 -0.835570 1 Ce py 83 0.769225 1 Ce fxxy
73 0.744851 1 Ce fxxy 100 0.403697 1 Ce fyzz
68 -0.346555 1 Ce fyyy 131 0.323525 2 Cl py
78 -0.239564 1 Ce fyyy 140 -0.193881 2 Cl py
Vector 43 Occ=0.000000D+00 E= 5.277417D-02
MO Center= -7.9D-01, -1.9D-06, -2.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.597738 1 Ce pz 99 -4.398032 1 Ce fyyz
94 -4.371352 1 Ce fxxz 101 -4.389994 1 Ce fzzz
25 -2.886763 1 Ce pz 31 -1.608139 1 Ce pz
89 -0.567385 1 Ce fyyz 91 -0.568195 1 Ce fzzz
84 -0.546816 1 Ce fxxz 132 0.466907 2 Cl pz
Vector 44 Occ=0.000000D+00 E= 5.435466D-02
MO Center= -8.0D-01, -1.0D-04, -1.8D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.588549 1 Ce py 98 -4.408077 1 Ce fyyy
93 -4.349841 1 Ce fxxy 100 -4.345976 1 Ce fyzz
24 -2.911299 1 Ce py 30 -1.628933 1 Ce py
88 -0.571394 1 Ce fyyy 83 -0.528555 1 Ce fxxy
90 -0.510496 1 Ce fyzz 131 0.497462 2 Cl py
Vector 45 Occ=0.000000D+00 E= 5.974573D-02
MO Center= 8.2D-01, -1.3D-06, 1.6D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.269198 2 Cl s 26 -2.798089 1 Ce px
122 -2.042099 2 Cl s 130 -1.986599 2 Cl px
92 1.394058 1 Ce fxxx 10 -1.177006 1 Ce s
97 0.942159 1 Ce fxzz 29 -0.898820 1 Ce px
61 -0.795314 1 Ce dzz 59 -0.789953 1 Ce dyy
Vector 46 Occ=0.000000D+00 E= 9.064445D-02
MO Center= -1.2D+00, -4.0D-05, -9.2D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.407468 1 Ce s 56 -5.132136 1 Ce dxx
59 -4.885180 1 Ce dyy 61 -4.863736 1 Ce dzz
10 -3.682792 1 Ce s 26 2.687142 1 Ce px
8 -1.715180 1 Ce s 129 -1.683845 2 Cl s
130 1.479940 2 Cl px 50 -1.111369 1 Ce dxx
Vector 47 Occ=0.000000D+00 E= 1.410694D-01
MO Center= 4.7D-01, 8.4D-05, 8.8D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.828423 1 Ce px 92 -5.207933 1 Ce fxxx
95 -5.195590 1 Ce fxyy 97 -5.157594 1 Ce fxzz
23 -3.529424 1 Ce px 139 1.215661 2 Cl px
56 1.145649 1 Ce dxx 129 -1.082766 2 Cl s
9 -1.000877 1 Ce s 61 0.741190 1 Ce dzz
Vector 48 Occ=0.000000D+00 E= 1.871836D-01
MO Center= -4.8D-01, -2.7D-05, -2.2D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.018431 1 Ce dyz 115 -1.322572 1 Ce gyzzz
113 -1.306757 1 Ce gyyyz 106 -1.257471 1 Ce gxxyz
48 -0.656841 1 Ce dyz 42 0.336455 1 Ce dyz
36 0.255642 1 Ce dyz 152 0.135166 2 Cl dyz
54 -0.128280 1 Ce dyz 146 0.035085 2 Cl dyz
Vector 49 Occ=0.000000D+00 E= 1.881808D-01
MO Center= -4.8D-01, -2.5D-05, -3.6D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.031195 1 Ce dzz 59 0.972902 1 Ce dyy
112 -0.662672 1 Ce gyyyy 116 0.656236 1 Ce gzzzz
105 -0.646145 1 Ce gxxyy 107 0.628349 1 Ce gxxzz
26 0.503652 1 Ce px 47 -0.332066 1 Ce dyy
49 0.323326 1 Ce dzz 97 -0.220413 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 2.334863D-01
MO Center= -4.0D-01, -2.2D-04, -6.9D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.475133 1 Ce dxy 110 -1.357513 1 Ce gxyzz
108 -1.329241 1 Ce gxyyy 103 -1.275587 1 Ce gxxxy
45 -0.643465 1 Ce dxy 140 -0.406687 2 Cl py
30 0.375939 1 Ce py 131 -0.369647 2 Cl py
39 0.326602 1 Ce dxy 27 -0.302722 1 Ce py
Vector 51 Occ=0.000000D+00 E= 2.345726D-01
MO Center= -4.0D-01, 1.6D-05, -2.8D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.495789 1 Ce dxz 111 -1.315793 1 Ce gxzzz
109 -1.298740 1 Ce gxyyz 104 -1.249355 1 Ce gxxxz
46 -0.641524 1 Ce dxz 28 -0.488268 1 Ce pz
141 -0.407520 2 Cl pz 31 0.396843 1 Ce pz
132 -0.375537 2 Cl pz 40 0.323910 1 Ce dxz
Vector 52 Occ=0.000000D+00 E= 2.865319D-01
MO Center= -6.3D-01, 2.1D-04, 3.1D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.597126 1 Ce px 9 6.307919 1 Ce s
129 -4.552586 2 Cl s 23 -3.560401 1 Ce px
122 -3.029448 2 Cl s 95 -2.894639 1 Ce fxyy
92 -2.815024 1 Ce fxxx 97 -2.823536 1 Ce fxzz
56 2.175175 1 Ce dxx 29 1.954006 1 Ce px
Vector 53 Occ=0.000000D+00 E= 3.338042D-01
MO Center= 2.4D+00, -2.4D-05, -4.3D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.588716 2 Cl s 9 3.100095 1 Ce s
139 -2.896793 2 Cl px 130 2.175390 2 Cl px
92 -1.665907 1 Ce fxxx 26 1.476041 1 Ce px
129 -1.443535 2 Cl s 56 -1.359909 1 Ce dxx
121 -1.165663 2 Cl s 95 -0.789909 1 Ce fxyy
Vector 54 Occ=0.000000D+00 E= 3.520297D-01
MO Center= 1.3D+00, 1.1D-04, -3.5D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.194847 1 Ce fxxz 28 -1.805516 1 Ce pz
141 -1.119584 2 Cl pz 150 -0.947284 2 Cl dxz
132 0.845080 2 Cl pz 101 0.639332 1 Ce fzzz
99 0.613286 1 Ce fyyz 64 -0.530047 1 Ce fxxz
138 0.420022 2 Cl pz 104 0.382128 1 Ce gxxxz
Vector 55 Occ=0.000000D+00 E= 3.550670D-01
MO Center= 1.4D+00, 9.5D-05, 6.9D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.078054 1 Ce fxxy 27 -1.721137 1 Ce py
140 -1.260201 2 Cl py 149 -0.933197 2 Cl dxy
131 0.925886 2 Cl py 98 0.635690 1 Ce fyyy
100 0.601762 1 Ce fyzz 63 -0.517194 1 Ce fxxy
137 0.495027 2 Cl py 103 0.386721 1 Ce gxxxy
Vector 56 Occ=0.000000D+00 E= 3.575031D-01
MO Center= 9.5D-01, -1.3D-04, -7.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.213766 1 Ce fxyz 152 1.157013 2 Cl dyz
66 -0.852799 1 Ce fxyz 86 -0.794338 1 Ce fxyz
76 -0.465124 1 Ce fxyz 106 0.427833 1 Ce gxxyz
60 -0.316621 1 Ce dyz 146 0.248198 2 Cl dyz
115 0.124325 1 Ce gyzzz 113 0.121445 1 Ce gyyyz
Vector 57 Occ=0.000000D+00 E= 3.587810D-01
MO Center= 9.7D-01, -1.3D-04, 2.7D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.177782 1 Ce fxzz 95 -0.995592 1 Ce fxyy
151 -0.584149 2 Cl dyy 153 0.580015 2 Cl dzz
65 0.443248 1 Ce fxyy 67 -0.412808 1 Ce fxzz
85 0.409374 1 Ce fxyy 87 -0.389135 1 Ce fxzz
9 -0.246462 1 Ce s 75 0.244115 1 Ce fxyy
Vector 58 Occ=0.000000D+00 E= 3.856115D-01
MO Center= 1.5D+00, 3.6D-05, 3.0D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.022253 2 Cl pz 28 -1.616483 1 Ce pz
94 1.304636 1 Ce fxxz 132 -1.246993 2 Cl pz
138 -1.024809 2 Cl pz 25 0.542022 1 Ce pz
101 0.451264 1 Ce fzzz 99 0.425981 1 Ce fyyz
31 0.407539 1 Ce pz 64 -0.368873 1 Ce fxxz
Vector 59 Occ=0.000000D+00 E= 3.879463D-01
MO Center= 1.4D+00, 6.7D-05, 1.2D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -1.941283 2 Cl py 27 1.777918 1 Ce py
93 -1.447276 1 Ce fxxy 131 1.189239 2 Cl py
137 0.990564 2 Cl py 24 -0.556468 1 Ce py
98 -0.520485 1 Ce fyyy 100 -0.493523 1 Ce fyzz
63 0.415092 1 Ce fxxy 30 -0.404320 1 Ce py
Vector 60 Occ=0.000000D+00 E= 4.262367D-01
MO Center= 2.0D+00, -3.1D-05, -3.9D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.797919 2 Cl s 129 -4.468824 2 Cl s
121 -3.628542 2 Cl s 26 2.795539 1 Ce px
148 -2.653621 2 Cl dxx 151 -2.099060 2 Cl dyy
153 -2.106889 2 Cl dzz 9 1.569775 1 Ce s
95 -1.447285 1 Ce fxyy 97 -1.442206 1 Ce fxzz
Vector 61 Occ=0.000000D+00 E= 4.387661D-01
MO Center= -5.3D-01, -2.4D-05, -3.5D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.401494 1 Ce fyzz 70 -0.785592 1 Ce fyzz
98 -0.745938 1 Ce fyyy 90 -0.705826 1 Ce fyzz
80 -0.426802 1 Ce fyzz 68 0.265310 1 Ce fyyy
88 0.230100 1 Ce fyyy 78 0.143456 1 Ce fyyy
27 -0.086988 1 Ce py 24 0.048952 1 Ce py
Vector 62 Occ=0.000000D+00 E= 4.393849D-01
MO Center= -5.3D-01, -2.1D-05, -3.5D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.325217 1 Ce fyyz 101 -0.820534 1 Ce fzzz
69 -0.789941 1 Ce fyyz 89 -0.721304 1 Ce fyyz
79 -0.428064 1 Ce fyyz 71 0.266608 1 Ce fzzz
91 0.234311 1 Ce fzzz 81 0.143065 1 Ce fzzz
28 0.061348 1 Ce pz 109 -0.047002 1 Ce gxyyz
Vector 63 Occ=0.000000D+00 E= 4.898230D-01
MO Center= 4.0D-01, 1.3D-05, 8.9D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.195729 1 Ce fxyz 152 -1.016874 2 Cl dyz
66 -0.954691 1 Ce fxyz 86 -0.813478 1 Ce fxyz
76 -0.508381 1 Ce fxyz 106 -0.474162 1 Ce gxxyz
60 0.241130 1 Ce dyz 146 -0.239076 2 Cl dyz
48 -0.041315 1 Ce dyz 113 -0.036988 1 Ce gyyyz
Vector 64 Occ=0.000000D+00 E= 4.903897D-01
MO Center= 3.8D-01, 8.1D-06, 1.7D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.730060 1 Ce fxzz 95 -1.476976 1 Ce fxyy
151 0.513060 2 Cl dyy 153 -0.494912 2 Cl dzz
65 0.488842 1 Ce fxyy 67 -0.481053 1 Ce fxzz
85 0.423968 1 Ce fxyy 87 -0.408476 1 Ce fxzz
9 -0.304620 1 Ce s 75 0.262054 1 Ce fxyy
Vector 65 Occ=0.000000D+00 E= 5.472824D-01
MO Center= 3.8D-01, 2.1D-05, -1.4D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.599725 1 Ce s 26 -6.418117 1 Ce px
122 5.962472 2 Cl s 56 -3.546076 1 Ce dxx
59 -3.224034 1 Ce dyy 61 -3.230416 1 Ce dzz
92 2.860717 1 Ce fxxx 97 2.473215 1 Ce fxzz
95 2.416457 1 Ce fxyy 121 -2.253932 2 Cl s
Vector 66 Occ=0.000000D+00 E= 5.667211D-01
MO Center= -5.5D-01, -5.4D-06, 7.9D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.976938 1 Ce pz 99 -9.651420 1 Ce fyyz
101 -9.640763 1 Ce fzzz 94 -9.341055 1 Ce fxxz
84 -2.040055 1 Ce fxxz 89 -1.987716 1 Ce fyyz
91 -1.989728 1 Ce fzzz 25 -1.783941 1 Ce pz
22 1.206688 1 Ce pz 31 -0.938184 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 5.688371D-01
MO Center= -5.5D-01, 6.9D-04, -1.7D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.998049 1 Ce py 98 -9.672275 1 Ce fyyy
100 -9.652144 1 Ce fyzz 93 -9.352752 1 Ce fxxy
83 -2.059499 1 Ce fxxy 90 -2.011815 1 Ce fyzz
88 -2.000378 1 Ce fyyy 24 -1.740291 1 Ce py
21 1.193338 1 Ce py 30 -0.936525 1 Ce py
Vector 68 Occ=0.000000D+00 E= 5.808351D-01
MO Center= -1.1D+00, -7.4D-04, -8.0D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 15.426730 1 Ce px 92 -8.173846 1 Ce fxxx
95 -7.563298 1 Ce fxyy 97 -7.494557 1 Ce fxzz
9 7.260887 1 Ce s 122 -2.399576 2 Cl s
59 -2.304495 1 Ce dyy 61 -2.311175 1 Ce dzz
56 -2.012357 1 Ce dxx 23 -1.728103 1 Ce px
Vector 69 Occ=0.000000D+00 E= 6.579806D-01
MO Center= 3.9D-01, 6.7D-06, 5.5D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.056736 1 Ce fxxz 150 1.260784 2 Cl dxz
28 1.022405 1 Ce pz 58 1.025389 1 Ce dxz
104 -1.004724 1 Ce gxxxz 141 -0.915114 2 Cl pz
101 -0.855181 1 Ce fzzz 99 -0.844462 1 Ce fyyz
25 -0.597685 1 Ce pz 64 -0.488947 1 Ce fxxz
Vector 70 Occ=0.000000D+00 E= 6.612019D-01
MO Center= 3.7D-01, 5.1D-05, 1.8D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.152035 1 Ce fxxy 149 1.252886 2 Cl dxy
57 1.024837 1 Ce dxy 103 -0.998738 1 Ce gxxxy
140 -0.908641 2 Cl py 27 0.878846 1 Ce py
98 -0.781683 1 Ce fyyy 100 -0.767572 1 Ce fyzz
24 -0.609636 1 Ce py 63 -0.501501 1 Ce fxxy
Vector 71 Occ=0.000000D+00 E= 6.938235D-01
MO Center= 1.3D-01, -2.5D-05, -3.2D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 19.619624 1 Ce px 95 -10.545202 1 Ce fxyy
97 -10.525007 1 Ce fxzz 92 -7.991201 1 Ce fxxx
23 -4.659814 1 Ce px 122 -3.560104 2 Cl s
56 2.824961 1 Ce dxx 129 -1.628402 2 Cl s
82 -1.148879 1 Ce fxxx 121 0.978535 2 Cl s
Vector 72 Occ=0.000000D+00 E= 8.575259D-01
MO Center= 6.5D-01, 2.6D-07, 1.4D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.530545 2 Cl s 23 3.006934 1 Ce px
121 -2.998671 2 Cl s 139 -2.789499 2 Cl px
56 -2.419654 1 Ce dxx 151 -2.071282 2 Cl dyy
153 -2.069357 2 Cl dzz 26 -2.030633 1 Ce px
92 -1.926146 1 Ce fxxx 85 -1.264756 1 Ce fxyy
Vector 73 Occ=0.000000D+00 E= 1.154158D+00
MO Center= -5.3D-01, -6.7D-05, -7.0D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.344621 1 Ce gyyzz 112 -0.829988 1 Ce gyyyy
116 -0.739576 1 Ce gzzzz 8 -0.315838 1 Ce s
53 0.219898 1 Ce dyy 105 -0.174047 1 Ce gxxyy
7 -0.167495 1 Ce s 50 0.142722 1 Ce dxx
55 0.092261 1 Ce dzz 49 0.089795 1 Ce dzz
Vector 74 Occ=0.000000D+00 E= 1.154230D+00
MO Center= -5.3D-01, -5.1D-05, -1.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.977945 1 Ce gyyyz 115 -2.936649 1 Ce gyzzz
106 0.139210 1 Ce gxxyz 110 0.086154 1 Ce gxyzz
54 -0.043296 1 Ce dyz 109 -0.035799 1 Ce gxyyz
108 -0.029852 1 Ce gxyyy
Vector 75 Occ=0.000000D+00 E= 1.154915D+00
MO Center= -5.2D-01, 5.5D-05, 8.5D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.193471 1 Ce gxyzz 108 -2.170627 1 Ce gxyyy
103 -0.118149 1 Ce gxxxy 51 0.113064 1 Ce dxy
115 0.042027 1 Ce gyzzz 113 -0.040187 1 Ce gyyyz
114 0.033525 1 Ce gyyzz 57 0.025639 1 Ce dxy
45 -0.025491 1 Ce dxy
Vector 76 Occ=0.000000D+00 E= 1.155261D+00
MO Center= -5.2D-01, 4.0D-05, 5.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.292016 1 Ce gxyyz 111 -2.073745 1 Ce gxzzz
28 0.055715 1 Ce pz 101 -0.040113 1 Ce fzzz
114 0.039076 1 Ce gyyzz 94 -0.033245 1 Ce fxxz
104 0.032855 1 Ce gxxxz 89 -0.029566 1 Ce fyyz
25 0.028554 1 Ce pz 52 -0.026462 1 Ce dxz
Vector 77 Occ=0.000000D+00 E= 1.170986D+00
MO Center= -4.7D-01, 4.5D-06, -7.8D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.948037 1 Ce gxxyz 113 -0.897710 1 Ce gyyyz
115 -0.806520 1 Ce gyzzz 54 -0.339600 1 Ce dyz
152 -0.171960 2 Cl dyz 146 -0.127072 2 Cl dyz
96 0.106843 1 Ce fxyz 48 0.070414 1 Ce dyz
60 -0.036002 1 Ce dyz 66 -0.026050 1 Ce fxyz
Vector 78 Occ=0.000000D+00 E= 1.171759D+00
MO Center= -4.7D-01, 2.1D-06, 8.7D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.497285 1 Ce gxxzz 105 3.423514 1 Ce gxxyy
116 0.446380 1 Ce gzzzz 112 -0.433481 1 Ce gyyyy
53 -0.166812 1 Ce dyy 26 0.161699 1 Ce px
97 -0.142708 1 Ce fxzz 55 0.140237 1 Ce dzz
153 0.103844 2 Cl dzz 114 0.089614 1 Ce gyyzz
Vector 79 Occ=0.000000D+00 E= 1.242703D+00
MO Center= -5.3D-01, -5.8D-05, -7.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.187018 1 Ce dyz 113 -5.792434 1 Ce gyyyz
115 -5.818706 1 Ce gyzzz 106 -5.461646 1 Ce gxxyz
60 1.320194 1 Ce dyz 48 -1.233324 1 Ce dyz
36 -0.577484 1 Ce dyz 42 0.212969 1 Ce dyz
152 -0.026834 2 Cl dyz
Vector 80 Occ=0.000000D+00 E= 1.245558D+00
MO Center= -5.3D-01, -3.8D-05, 7.0D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -3.647132 1 Ce dzz 53 3.574237 1 Ce dyy
116 2.953713 1 Ce gzzzz 105 -2.874737 1 Ce gxxyy
112 -2.862672 1 Ce gyyyy 107 2.630649 1 Ce gxxzz
61 -0.675976 1 Ce dzz 59 0.642700 1 Ce dyy
47 -0.629809 1 Ce dyy 49 0.620486 1 Ce dzz
Vector 81 Occ=0.000000D+00 E= 1.246146D+00
MO Center= -3.6D-01, 5.6D-05, -1.1D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.236415 1 Ce gxyyz 111 5.229947 1 Ce gxzzz
52 -3.901804 1 Ce dxz 58 -1.173689 1 Ce dxz
28 -0.801590 1 Ce pz 46 0.694285 1 Ce dxz
104 0.539016 1 Ce gxxxz 101 0.487096 1 Ce fzzz
99 0.484251 1 Ce fyyz 150 -0.406176 2 Cl dxz
Vector 82 Occ=0.000000D+00 E= 1.249667D+00
MO Center= -3.5D-01, 1.1D-05, 7.1D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 5.164184 1 Ce gxyyy 110 5.176173 1 Ce gxyzz
51 -3.805851 1 Ce dxy 57 -1.147146 1 Ce dxy
27 -0.828316 1 Ce py 45 0.686951 1 Ce dxy
98 0.502318 1 Ce fyyy 100 0.499562 1 Ce fyzz
103 0.415560 1 Ce gxxxy 149 -0.415126 2 Cl dxy
Vector 83 Occ=0.000000D+00 E= 1.284330D+00
MO Center= -3.1D-01, 2.8D-05, 4.7D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.917337 1 Ce px 107 -3.567641 1 Ce gxxzz
105 -3.492509 1 Ce gxxyy 114 2.502764 1 Ce gyyzz
95 -2.439215 1 Ce fxyy 97 -2.436018 1 Ce fxzz
122 -2.065444 2 Cl s 50 2.026185 1 Ce dxx
9 1.751933 1 Ce s 23 -1.637521 1 Ce px
Vector 84 Occ=0.000000D+00 E= 1.290164D+00
MO Center= -2.5D-01, 1.4D-06, -4.8D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -6.588139 1 Ce gxxxz 52 6.072087 1 Ce dxz
111 -3.698604 1 Ce gxzzz 109 -3.663201 1 Ce gxyyz
58 1.080731 1 Ce dxz 46 -1.037559 1 Ce dxz
28 -0.816915 1 Ce pz 34 -0.484744 1 Ce dxz
99 0.445679 1 Ce fyyz 101 0.446148 1 Ce fzzz
Vector 85 Occ=0.000000D+00 E= 1.296285D+00
MO Center= -2.6D-01, -1.2D-06, 1.7D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -6.618771 1 Ce gxxxy 51 6.201166 1 Ce dxy
110 -3.923198 1 Ce gxyzz 108 -3.785106 1 Ce gxyyy
57 1.099251 1 Ce dxy 45 -1.073174 1 Ce dxy
27 -0.822922 1 Ce py 33 -0.490991 1 Ce dxy
98 0.451350 1 Ce fyyy 100 0.451550 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.472609D+00
MO Center= 3.9D-01, -7.4D-06, -1.1D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.044276 2 Cl s 26 -5.820367 1 Ce px
95 3.317455 1 Ce fxyy 97 3.309960 1 Ce fxzz
9 3.154753 1 Ce s 102 -2.747349 1 Ce gxxxx
23 -2.692854 1 Ce px 92 2.671662 1 Ce fxxx
50 2.582295 1 Ce dxx 151 -2.501805 2 Cl dyy
Vector 87 Occ=0.000000D+00 E= 1.645757D+00
MO Center= 1.8D+00, -6.8D-06, -1.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.587693 2 Cl s 26 5.296819 1 Ce px
148 -4.140322 2 Cl dxx 151 -3.741480 2 Cl dyy
153 -3.741605 2 Cl dzz 23 3.717164 1 Ce px
95 -3.700352 1 Ce fxyy 97 -3.701188 1 Ce fxzz
92 -2.743485 1 Ce fxxx 82 -2.650410 1 Ce fxxx
Vector 88 Occ=0.000000D+00 E= 1.676693D+00
MO Center= -5.4D-01, 2.1D-06, 4.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.138158 1 Ce pz 25 11.193238 1 Ce pz
94 -10.297228 1 Ce fxxz 99 -10.282947 1 Ce fyyz
101 -10.284986 1 Ce fzzz 84 -7.379813 1 Ce fxxz
89 -7.374008 1 Ce fyyz 91 -7.367156 1 Ce fzzz
19 -2.050686 1 Ce pz 74 -1.172010 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.679827D+00
MO Center= -5.4D-01, 3.8D-05, 9.0D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.118605 1 Ce py 24 11.264521 1 Ce py
93 -10.294261 1 Ce fxxy 98 -10.276670 1 Ce fyyy
100 -10.277104 1 Ce fyzz 83 -7.408099 1 Ce fxxy
88 -7.411322 1 Ce fyyy 90 -7.429257 1 Ce fyzz
18 -2.066835 1 Ce py 73 -1.181535 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.748676D+00
MO Center= -6.7D-01, -2.4D-05, -2.6D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.083242 1 Ce px 92 -11.613224 1 Ce fxxx
95 -10.771407 1 Ce fxyy 97 -10.767822 1 Ce fxzz
23 9.393401 1 Ce px 85 -6.732126 1 Ce fxyy
87 -6.764121 1 Ce fxzz 82 -6.698560 1 Ce fxxx
9 3.297250 1 Ce s 122 -2.000107 2 Cl s
Vector 91 Occ=0.000000D+00 E= 1.988637D+00
MO Center= -4.8D-01, -1.2D-05, -2.6D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.926141 1 Ce fxyz 96 -2.245877 1 Ce fxyz
66 -1.730733 1 Ce fxyz 76 -1.665829 1 Ce fxyz
146 0.252098 2 Cl dyz 152 -0.055513 2 Cl dyz
106 0.046962 1 Ce gxxyz
Vector 92 Occ=0.000000D+00 E= 1.993835D+00
MO Center= -4.8D-01, -4.2D-05, -6.2D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.459858 1 Ce fxyy 87 -2.458735 1 Ce fxzz
97 1.340216 1 Ce fxzz 95 -0.898382 1 Ce fxyy
67 0.881128 1 Ce fxzz 77 0.859258 1 Ce fxzz
65 -0.847820 1 Ce fxyy 75 -0.807316 1 Ce fxyy
26 -0.357193 1 Ce px 122 0.157974 2 Cl s
Vector 93 Occ=0.000000D+00 E= 1.994905D+00
MO Center= -5.3D-01, 4.0D-06, 6.2D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.049037 1 Ce fyyz 99 -1.435291 1 Ce fyyz
69 -1.080967 1 Ce fyyz 79 -1.048053 1 Ce fyyz
91 -1.004786 1 Ce fzzz 101 0.417259 1 Ce fzzz
71 0.348863 1 Ce fzzz 81 0.335936 1 Ce fzzz
84 -0.125545 1 Ce fxxz 87 -0.082670 1 Ce fxzz
Vector 94 Occ=0.000000D+00 E= 1.995226D+00
MO Center= -5.3D-01, 3.4D-05, 5.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.026656 1 Ce fyzz 100 -1.482542 1 Ce fyzz
70 -1.079169 1 Ce fyzz 80 -1.053180 1 Ce fyzz
88 -1.031636 1 Ce fyyy 98 0.377792 1 Ce fyyy
68 0.346501 1 Ce fyyy 78 0.325995 1 Ce fyyy
83 -0.166877 1 Ce fxxy 27 0.116329 1 Ce py
Vector 95 Occ=0.000000D+00 E= 2.045671D+00
MO Center= -4.2D-01, 6.9D-06, -1.0D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.157379 1 Ce fxxz 94 -1.431152 1 Ce fxxz
64 -1.072199 1 Ce fxxz 74 -1.007229 1 Ce fxxz
91 -0.804031 1 Ce fzzz 101 0.683053 1 Ce fzzz
89 -0.668246 1 Ce fyyz 99 0.624786 1 Ce fyyz
28 -0.577461 1 Ce pz 141 0.370922 2 Cl pz
Vector 96 Occ=0.000000D+00 E= 2.056999D+00
MO Center= -4.1D-01, 2.0D-07, 1.8D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.188380 1 Ce fxxy 93 -1.361440 1 Ce fxxy
63 -1.075612 1 Ce fxxy 73 -1.008884 1 Ce fxxy
88 -0.766503 1 Ce fyyy 98 0.730833 1 Ce fyyy
100 0.663996 1 Ce fyzz 27 -0.652457 1 Ce py
90 -0.614856 1 Ce fyzz 140 0.374237 2 Cl py
Vector 97 Occ=0.000000D+00 E= 2.182742D+00
MO Center= -3.6D-01, 9.0D-06, 1.7D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.745730 1 Ce px 122 -4.781380 2 Cl s
95 -4.195577 1 Ce fxyy 97 -4.142735 1 Ce fxzz
23 -2.076857 1 Ce px 56 2.086409 1 Ce dxx
85 1.979152 1 Ce fxyy 87 1.847643 1 Ce fxzz
82 -1.433713 1 Ce fxxx 92 -1.393086 1 Ce fxxx
Vector 98 Occ=0.000000D+00 E= 2.198674D+00
MO Center= 2.0D+00, -3.1D-07, -1.8D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.111584 2 Cl pz 135 1.967314 2 Cl pz
28 -1.406954 1 Ce pz 141 1.226510 2 Cl pz
94 0.998202 1 Ce fxxz 125 -0.777138 2 Cl pz
99 0.689173 1 Ce fyyz 101 0.690054 1 Ce fzzz
104 0.615608 1 Ce gxxxz 132 -0.583404 2 Cl pz
Vector 99 Occ=0.000000D+00 E= 2.198890D+00
MO Center= 2.0D+00, -1.1D-05, -2.0D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.110519 2 Cl py 134 1.966027 2 Cl py
27 -1.400256 1 Ce py 140 1.224887 2 Cl py
93 1.000955 1 Ce fxxy 124 -0.776551 2 Cl py
98 0.683696 1 Ce fyyy 100 0.685390 1 Ce fyzz
103 0.619145 1 Ce gxxxy 131 -0.582783 2 Cl py
Vector 100 Occ=0.000000D+00 E= 2.272378D+00
MO Center= 1.4D-02, 1.5D-06, 7.2D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.691876 1 Ce gxxzz 105 -3.651188 1 Ce gxxyy
8 3.625935 1 Ce s 114 -3.621762 1 Ce gyyzz
9 -2.771967 1 Ce s 55 2.140894 1 Ce dzz
53 2.081834 1 Ce dyy 50 1.939519 1 Ce dxx
49 -1.896750 1 Ce dzz 47 -1.871712 1 Ce dyy
Vector 101 Occ=0.000000D+00 E= 2.306044D+00
MO Center= 1.9D+00, -1.7D-07, 1.1D-07, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.901002 2 Cl dyz 152 -1.227190 2 Cl dyz
86 -0.766362 1 Ce fxyz 96 0.641273 1 Ce fxyz
106 0.547511 1 Ce gxxyz 66 0.232436 1 Ce fxyz
76 0.209075 1 Ce fxyz 113 -0.156365 1 Ce gyyyz
115 -0.156659 1 Ce gyzzz 60 0.117289 1 Ce dyz
Vector 102 Occ=0.000000D+00 E= 2.306115D+00
MO Center= 1.9D+00, -1.4D-07, 1.3D-06, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.951122 2 Cl dyy 147 -0.949298 2 Cl dzz
151 -0.622946 2 Cl dyy 153 0.604031 2 Cl dzz
85 -0.405776 1 Ce fxyy 87 0.371100 1 Ce fxzz
95 0.335006 1 Ce fxyy 97 -0.310411 1 Ce fxzz
107 -0.280899 1 Ce gxxzz 105 0.267800 1 Ce gxxyy
Vector 103 Occ=0.000000D+00 E= 2.476640D+00
MO Center= 1.8D+00, 1.1D-06, -4.2D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.895174 2 Cl dxz 150 -1.660466 2 Cl dxz
104 -1.114781 1 Ce gxxxz 94 -0.853863 1 Ce fxxz
28 -0.843754 1 Ce pz 84 0.727160 1 Ce fxxz
99 0.563093 1 Ce fyyz 101 0.562641 1 Ce fzzz
58 -0.464982 1 Ce dxz 25 0.409303 1 Ce pz
Vector 104 Occ=0.000000D+00 E= 2.477146D+00
MO Center= 1.8D+00, -7.9D-04, -1.5D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.893453 2 Cl dxy 149 -1.660558 2 Cl dxy
103 -1.118809 1 Ce gxxxy 27 -0.860560 1 Ce py
93 -0.848884 1 Ce fxxy 83 0.749860 1 Ce fxxy
98 0.575474 1 Ce fyyy 100 0.574038 1 Ce fyzz
57 -0.466215 1 Ce dxy 51 0.400109 1 Ce dxy
Vector 105 Occ=0.000000D+00 E= 2.477389D+00
MO Center= 1.6D+00, 7.9D-04, 4.3D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.552055 1 Ce px 122 -2.381338 2 Cl s
92 -2.140002 1 Ce fxxx 85 -1.875250 1 Ce fxyy
87 -1.859361 1 Ce fxzz 23 1.849780 1 Ce px
136 -1.660834 2 Cl px 9 -1.549958 1 Ce s
102 -1.347447 1 Ce gxxxx 8 1.300108 1 Ce s
Vector 106 Occ=0.000000D+00 E= 2.901860D+00
MO Center= 1.4D+00, 3.0D-06, 4.2D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.502658 1 Ce px 122 -3.414997 2 Cl s
102 2.950738 1 Ce gxxxx 136 2.500447 2 Cl px
50 -2.083886 1 Ce dxx 95 -2.064430 1 Ce fxyy
97 -2.064642 1 Ce fxzz 121 1.823343 2 Cl s
133 -1.669052 2 Cl px 56 1.592074 1 Ce dxx
Vector 107 Occ=0.000000D+00 E= 3.727810D+00
MO Center= -5.9D-01, 4.5D-04, -2.8D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.212946 1 Ce pz 84 -14.352597 1 Ce fxxz
89 -14.347634 1 Ce fyyz 91 -14.347027 1 Ce fzzz
28 11.498972 1 Ce pz 22 8.957127 1 Ce pz
94 -7.998142 1 Ce fxxz 99 -7.998668 1 Ce fyyz
101 -7.998828 1 Ce fzzz 19 -5.454607 1 Ce pz
Vector 108 Occ=0.000000D+00 E= 3.735602D+00
MO Center= -5.6D-01, 1.6D-04, 1.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.332146 1 Ce py 83 -14.455661 1 Ce fxxy
88 -14.451353 1 Ce fyyy 90 -14.461842 1 Ce fyzz
27 11.557923 1 Ce py 21 9.079456 1 Ce py
93 -8.035032 1 Ce fxxy 98 -8.039000 1 Ce fyyy
100 -8.036116 1 Ce fyzz 18 -5.504696 1 Ce py
Vector 109 Occ=0.000000D+00 E= 3.736492D+00
MO Center= -5.3D-01, -5.3D-04, -1.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.330110 1 Ce dyz 106 -7.277217 1 Ce gxxyz
113 -7.299771 1 Ce gyyyz 115 -7.303212 1 Ce gyzzz
48 -6.674962 1 Ce dyz 42 1.904254 1 Ce dyz
60 0.757254 1 Ce dyz 24 0.597834 1 Ce py
36 0.575945 1 Ce dyz 83 -0.447205 1 Ce fxxy
Vector 110 Occ=0.000000D+00 E= 3.746995D+00
MO Center= -5.3D-01, -1.7D-04, 4.3D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.194602 1 Ce dzz 53 6.118112 1 Ce dyy
105 -3.681466 1 Ce gxxyy 116 3.663902 1 Ce gzzzz
112 -3.623399 1 Ce gyyyy 107 3.584997 1 Ce gxxzz
49 3.353254 1 Ce dzz 47 -3.322887 1 Ce dyy
43 -0.961223 1 Ce dzz 41 0.948169 1 Ce dyy
Vector 111 Occ=0.000000D+00 E= 3.761973D+00
MO Center= -4.6D-01, 9.1D-05, -2.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.444234 1 Ce dxz 104 -7.497360 1 Ce gxxxz
109 -7.396328 1 Ce gxyyz 111 -7.399664 1 Ce gxzzz
46 -6.670150 1 Ce dxz 25 -2.650887 1 Ce pz
84 2.030747 1 Ce fxxz 89 2.014984 1 Ce fyyz
91 2.013032 1 Ce fzzz 40 1.886199 1 Ce dxz
Vector 112 Occ=0.000000D+00 E= 3.773633D+00
MO Center= -4.0D-01, -2.0D-04, 6.3D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.914940 1 Ce px 82 -14.662396 1 Ce fxxx
85 -14.552308 1 Ce fxyy 87 -14.563373 1 Ce fxzz
26 13.975445 1 Ce px 95 -9.273921 1 Ce fxyy
97 -9.272602 1 Ce fxzz 20 9.038131 1 Ce px
92 -8.813608 1 Ce fxxx 17 -5.526145 1 Ce px
Vector 113 Occ=0.000000D+00 E= 3.780187D+00
MO Center= -4.9D-01, 2.1D-04, 1.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.516648 1 Ce dxy 103 -7.536571 1 Ce gxxxy
108 -7.433966 1 Ce gxyyy 110 -7.438801 1 Ce gxyzz
45 -6.725328 1 Ce dxy 39 1.909329 1 Ce dxy
24 -1.343481 1 Ce py 83 1.057238 1 Ce fxxy
88 1.035015 1 Ce fyyy 90 1.036125 1 Ce fyzz
Vector 114 Occ=0.000000D+00 E= 3.950309D+00
MO Center= -5.3D-01, -1.8D-06, 1.3D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 8.208608 1 Ce dxx 102 -5.664842 1 Ce gxxxx
114 4.553934 1 Ce gyyzz 44 -4.303725 1 Ce dxx
26 4.104819 1 Ce px 53 -4.086735 1 Ce dyy
55 -3.963814 1 Ce dzz 92 -3.236921 1 Ce fxxx
23 2.962837 1 Ce px 107 -2.515104 1 Ce gxxzz
Vector 115 Occ=0.000000D+00 E= 4.413188D+00
MO Center= 1.9D+00, -1.1D-07, -2.0D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.862908 2 Cl s 121 7.107565 2 Cl s
151 -4.030261 2 Cl dyy 153 -4.030206 2 Cl dzz
148 -3.948290 2 Cl dxx 120 -3.635913 2 Cl s
142 -3.213527 2 Cl dxx 145 -3.196423 2 Cl dyy
147 -3.196440 2 Cl dzz 26 -3.140818 1 Ce px
Vector 116 Occ=0.000000D+00 E= 6.438054D+00
MO Center= -5.3D-01, -2.6D-06, -1.5D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.828811 1 Ce fxyz 66 -3.819674 1 Ce fxyz
86 -3.562882 1 Ce fxyz 96 1.099204 1 Ce fxyz
80 -0.053928 1 Ce fyzz 152 -0.052431 2 Cl dyz
70 0.034471 1 Ce fyzz 90 0.027991 1 Ce fyzz
Vector 117 Occ=0.000000D+00 E= 6.442273D+00
MO Center= -5.3D-01, -2.8D-05, 1.5D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.690099 1 Ce fyzz 70 -2.388080 1 Ce fyzz
90 -2.076108 1 Ce fyzz 78 -1.041152 1 Ce fyyy
88 0.805395 1 Ce fyyy 100 0.744609 1 Ce fyzz
68 0.717514 1 Ce fyyy 83 0.369671 1 Ce fxxy
73 -0.307702 1 Ce fxxy 63 0.232331 1 Ce fxxy
Vector 118 Occ=0.000000D+00 E= 6.444637D+00
MO Center= -5.3D-01, 2.5D-05, -3.9D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.145869 1 Ce fxzz 75 -2.659786 1 Ce fxyy
67 -2.026909 1 Ce fxzz 65 1.777966 1 Ce fxyy
85 1.778527 1 Ce fxyy 87 -1.768656 1 Ce fxzz
97 0.755904 1 Ce fxzz 95 -0.338242 1 Ce fxyy
26 -0.306508 1 Ce px 82 0.228118 1 Ce fxxx
Vector 119 Occ=0.000000D+00 E= 6.447136D+00
MO Center= -5.3D-01, -5.7D-06, 3.6D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.673387 1 Ce fyyz 69 -2.413644 1 Ce fyyz
89 -2.262462 1 Ce fyyz 81 -0.982155 1 Ce fzzz
74 -0.756805 1 Ce fxxz 99 0.704933 1 Ce fyyz
71 0.642512 1 Ce fzzz 91 0.571566 1 Ce fzzz
64 0.486515 1 Ce fxxz 84 0.457910 1 Ce fxxz
Vector 120 Occ=0.000000D+00 E= 6.477839D+00
MO Center= -5.3D-01, 6.6D-06, 1.3D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.656605 1 Ce fxxz 64 -2.364067 1 Ce fxxz
84 -2.246780 1 Ce fxxz 81 -1.136104 1 Ce fzzz
91 0.776345 1 Ce fzzz 94 0.778054 1 Ce fxxz
71 0.747911 1 Ce fzzz 101 -0.333485 1 Ce fzzz
28 0.213162 1 Ce pz 89 0.194149 1 Ce fyyz
Vector 121 Occ=0.000000D+00 E= 6.502976D+00
MO Center= -5.3D-01, 7.9D-06, 9.3D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.700721 1 Ce fxxy 63 -2.403060 1 Ce fxxy
83 -2.321049 1 Ce fxxy 78 -1.039942 1 Ce fyyy
93 0.770575 1 Ce fxxy 68 0.675465 1 Ce fyyy
88 0.667318 1 Ce fyyy 80 -0.580866 1 Ce fyzz
90 0.388776 1 Ce fyzz 70 0.373674 1 Ce fyzz
Vector 122 Occ=0.000000D+00 E= 6.569061D+00
MO Center= -5.2D-01, -5.3D-06, -8.3D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.522857 1 Ce fxyy 26 2.446896 1 Ce px
77 -2.030948 1 Ce fxzz 122 -1.949067 2 Cl s
85 1.735286 1 Ce fxyy 95 -1.724047 1 Ce fxyy
65 1.628596 1 Ce fxyy 97 -1.632836 1 Ce fxzz
72 1.569281 1 Ce fxxx 87 1.436905 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.329754D+00
MO Center= -5.2D-01, 3.2D-06, 3.0D-06, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.208327 1 Ce gxxzz 105 -3.186750 1 Ce gxxyy
44 -3.034356 1 Ce dxx 8 3.013706 1 Ce s
114 -2.945271 1 Ce gyyzz 49 -2.866197 1 Ce dzz
47 -2.837720 1 Ce dyy 50 2.592698 1 Ce dxx
5 2.481446 1 Ce s 4 -2.361021 1 Ce s
Vector 124 Occ=0.000000D+00 E= 8.011728D+00
MO Center= -5.3D-01, 7.4D-07, -2.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.531215 1 Ce pz 25 17.216020 1 Ce pz
84 -15.630563 1 Ce fxxz 89 -15.620504 1 Ce fyyz
91 -15.620891 1 Ce fzzz 19 -11.904925 1 Ce pz
28 7.527125 1 Ce pz 74 -6.658182 1 Ce fxxz
79 -6.675824 1 Ce fyyz 81 -6.675494 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 8.026153D+00
MO Center= -5.3D-01, -2.3D-05, 3.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.517026 1 Ce py 24 17.181383 1 Ce py
83 -15.599370 1 Ce fxxy 88 -15.592444 1 Ce fyyy
90 -15.610658 1 Ce fyzz 18 -11.890989 1 Ce py
27 7.510295 1 Ce py 73 -6.665768 1 Ce fxxy
78 -6.678925 1 Ce fyyy 80 -6.650510 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.048354D+00
MO Center= -5.2D-01, 1.9D-05, 1.7D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.724036 1 Ce px 23 17.309649 1 Ce px
82 -16.051548 1 Ce fxxx 85 -15.963696 1 Ce fxyy
87 -15.984316 1 Ce fxzz 17 -12.106020 1 Ce px
26 9.403217 1 Ce px 75 -6.774054 1 Ce fxyy
77 -6.741855 1 Ce fxzz 72 -6.700374 1 Ce fxxx
Vector 127 Occ=0.000000D+00 E= 1.056449D+01
MO Center= -5.3D-01, -1.3D-05, -1.6D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.494545 1 Ce dyz 48 -7.275905 1 Ce dyz
42 7.036000 1 Ce dyz 106 -4.702739 1 Ce gxxyz
113 -4.706905 1 Ce gyyyz 115 -4.707357 1 Ce gyzzz
36 -3.507499 1 Ce dyz 60 0.400521 1 Ce dyz
51 -0.044591 1 Ce dxy 52 -0.040312 1 Ce dxz
Vector 128 Occ=0.000000D+00 E= 1.057578D+01
MO Center= -5.2D-01, 1.2D-05, 2.8D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.685175 1 Ce dxz 46 -7.361573 1 Ce dxz
40 7.066465 1 Ce dxz 104 -4.874184 1 Ce gxxxz
109 -4.837439 1 Ce gxyyz 111 -4.837812 1 Ce gxzzz
34 -3.511258 1 Ce dxz 58 0.470719 1 Ce dxz
22 -0.089050 1 Ce pz 28 -0.085490 1 Ce pz
Vector 129 Occ=0.000000D+00 E= 1.058276D+01
MO Center= -5.3D-01, -4.1D-06, -2.5D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.274939 1 Ce dzz 53 4.208616 1 Ce dyy
49 3.655410 1 Ce dzz 47 -3.613902 1 Ce dyy
43 -3.539079 1 Ce dzz 41 3.494462 1 Ce dyy
105 -2.380402 1 Ce gxxyy 116 2.367234 1 Ce gzzzz
112 -2.333325 1 Ce gyyyy 107 2.316397 1 Ce gxxzz
Vector 130 Occ=0.000000D+00 E= 1.060353D+01
MO Center= -5.2D-01, 4.6D-06, 1.2D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.669668 1 Ce dxy 45 -7.353123 1 Ce dxy
39 7.064413 1 Ce dxy 103 -4.864763 1 Ce gxxxy
108 -4.828256 1 Ce gxyyy 110 -4.828531 1 Ce gxyzz
33 -3.512101 1 Ce dxy 57 0.469590 1 Ce dxy
27 -0.078456 1 Ce py 21 -0.076839 1 Ce py
Vector 131 Occ=0.000000D+00 E= 1.072143D+01
MO Center= -5.3D-01, -9.4D-07, -1.0D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.662190 1 Ce dxx 44 -4.640170 1 Ce dxx
38 4.196108 1 Ce dxx 102 -3.480489 1 Ce gxxxx
114 3.011101 1 Ce gyyzz 53 -2.845835 1 Ce dyy
55 -2.729986 1 Ce dzz 47 2.165599 1 Ce dyy
41 -2.104163 1 Ce dyy 32 -2.065842 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.426258D+01
MO Center= 2.0D+00, -1.0D-09, -2.2D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.895298 2 Cl s 122 4.287780 2 Cl s
119 -3.152576 2 Cl s 142 -2.541557 2 Cl dxx
145 -2.535958 2 Cl dyy 147 -2.535957 2 Cl dzz
151 -1.833413 2 Cl dyy 153 -1.833416 2 Cl dzz
148 -1.811601 2 Cl dxx 120 1.420204 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.695889D+01
MO Center= -5.3D-01, -1.7D-08, -2.8D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.446493 1 Ce pz 74 -16.225558 1 Ce fxxz
79 -16.223765 1 Ce fyyz 81 -16.223139 1 Ce fzzz
25 12.340068 1 Ce pz 84 -12.270027 1 Ce fxxz
89 -12.271272 1 Ce fyyz 91 -12.271757 1 Ce fzzz
19 10.007927 1 Ce pz 16 8.632862 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.698309D+01
MO Center= -5.3D-01, -3.5D-06, -1.0D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.437775 1 Ce py 73 -16.223076 1 Ce fxxy
78 -16.221037 1 Ce fyyy 80 -16.220023 1 Ce fyzz
24 12.330776 1 Ce py 83 -12.262480 1 Ce fxxy
88 -12.263873 1 Ce fyyy 90 -12.264462 1 Ce fyzz
18 10.011961 1 Ce py 15 8.632257 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.701090D+01
MO Center= -5.3D-01, 3.5D-06, 2.8D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.735800 1 Ce px 72 -16.323446 1 Ce fxxx
75 -16.337093 1 Ce fxyy 77 -16.335815 1 Ce fxzz
82 -12.620091 1 Ce fxxx 85 -12.588835 1 Ce fxyy
87 -12.589584 1 Ce fxzz 23 12.472118 1 Ce px
17 9.857283 1 Ce px 14 8.658316 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.468825D+01
MO Center= -5.2D-01, -4.9D-08, -4.9D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.976689 1 Ce s 4 -24.667483 1 Ce s
32 -12.812231 1 Ce dxx 35 -12.790965 1 Ce dyy
37 -12.791277 1 Ce dzz 3 12.288599 1 Ce s
2 -4.673369 1 Ce s 6 4.468610 1 Ce s
7 2.731671 1 Ce s 44 -2.132628 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.583316D+01
MO Center= 2.0D+00, -1.6D-09, 1.1D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.442150 2 Cl py 124 3.406967 2 Cl py
134 -2.417981 2 Cl py 137 1.261160 2 Cl py
140 -0.606390 2 Cl py 27 0.483802 1 Ce py
93 -0.308765 1 Ce fxxy 131 0.295346 2 Cl py
98 -0.232582 1 Ce fyyy 100 -0.232577 1 Ce fyzz
Vector 138 Occ=0.000000D+00 E= 2.583324D+01
MO Center= 2.0D+00, 3.2D-11, 7.3D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.442150 2 Cl pz 125 3.406965 2 Cl pz
135 -2.417976 2 Cl pz 138 1.261152 2 Cl pz
141 -0.606384 2 Cl pz 28 0.483806 1 Ce pz
94 -0.308789 1 Ce fxxz 132 0.295338 2 Cl pz
99 -0.232581 1 Ce fyyz 101 -0.232595 1 Ce fzzz
Vector 139 Occ=0.000000D+00 E= 2.690216D+01
MO Center= 2.0D+00, 1.3D-08, 1.7D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.538276 2 Cl px 126 3.539249 2 Cl px
133 -2.708778 2 Cl px 136 1.796128 2 Cl px
5 -1.146332 1 Ce s 102 1.007670 1 Ce gxxxx
50 -0.908617 1 Ce dxx 4 0.850744 1 Ce s
121 0.604879 2 Cl s 148 -0.557781 2 Cl dxx
Vector 140 Occ=0.000000D+00 E= 6.308161D+01
MO Center= -5.3D-01, 6.4D-10, -5.6D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.779994 1 Ce pz 16 7.735959 1 Ce pz
19 7.665759 1 Ce pz 74 -7.209019 1 Ce fxxz
79 -7.209170 1 Ce fyyz 81 -7.209096 1 Ce fzzz
25 4.543594 1 Ce pz 84 -4.484394 1 Ce fxxz
89 -4.484020 1 Ce fyyz 91 -4.484069 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.309780D+01
MO Center= -5.3D-01, -7.6D-07, -3.4D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.781734 1 Ce py 15 7.730420 1 Ce py
18 7.670992 1 Ce py 73 -7.212268 1 Ce fxxy
78 -7.212390 1 Ce fyyy 80 -7.212314 1 Ce fyzz
24 4.543672 1 Ce py 83 -4.484710 1 Ce fxxy
88 -4.484354 1 Ce fyyy 90 -4.484412 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.311137D+01
MO Center= -5.3D-01, 7.2D-07, 5.2D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.904285 1 Ce px 14 7.759561 1 Ce px
17 7.627813 1 Ce px 72 -7.262254 1 Ce fxxx
75 -7.267070 1 Ce fxyy 77 -7.266964 1 Ce fxzz
82 -4.624119 1 Ce fxxx 23 4.595747 1 Ce px
85 -4.613056 1 Ce fxyy 87 -4.613132 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.712924D+01
MO Center= -5.3D-01, 3.6D-08, 3.7D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.323069 1 Ce s 4 -33.987428 1 Ce s
3 24.287215 1 Ce s 32 -12.946741 1 Ce dxx
35 -12.938520 1 Ce dyy 37 -12.938517 1 Ce dzz
2 -11.018326 1 Ce s 6 3.099871 1 Ce s
7 2.641502 1 Ce s 8 -2.278191 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.340002D+02
MO Center= -5.3D-01, 1.5D-08, 1.6D-08, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.969861 1 Ce s 5 9.591180 1 Ce s
4 -9.226487 1 Ce s 2 -6.665077 1 Ce s
32 -2.880100 1 Ce dxx 35 -2.878748 1 Ce dyy
37 -2.878735 1 Ce dzz 1 1.211831 1 Ce s
8 -0.837615 1 Ce s 7 0.454979 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.665045D+02
MO Center= -5.3D-01, 1.4D-07, 6.2D-11, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.789695 1 Ce py 63 25.915418 1 Ce fxxy
68 25.915410 1 Ce fyyy 70 25.915274 1 Ce fyzz
18 -21.863715 1 Ce py 73 15.386805 1 Ce fxxy
78 15.386970 1 Ce fyyy 80 15.387089 1 Ce fyzz
21 -10.447958 1 Ce py 83 4.042839 1 Ce fxxy
Vector 146 Occ=0.000000D+00 E= 1.665210D+02
MO Center= -5.3D-01, -2.8D-11, -2.1D-07, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.788085 1 Ce pz 64 25.914840 1 Ce fxxz
69 25.914806 1 Ce fyyz 71 25.914810 1 Ce fzzz
19 -21.865073 1 Ce pz 74 15.388358 1 Ce fxxz
79 15.388539 1 Ce fyyz 81 15.388542 1 Ce fzzz
22 -10.450063 1 Ce pz 84 4.043954 1 Ce fxxz
Vector 147 Occ=0.000000D+00 E= 1.665335D+02
MO Center= -5.3D-01, -1.5D-07, 2.1D-07, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.776907 1 Ce px 62 25.917221 1 Ce fxxx
65 25.916359 1 Ce fxyy 67 25.916249 1 Ce fxzz
17 -21.845845 1 Ce px 72 15.422630 1 Ce fxxx
75 15.425894 1 Ce fxyy 77 15.425996 1 Ce fxzz
20 -10.526462 1 Ce px 82 4.129548 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.212663D+02
MO Center= 2.0D+00, 1.9D-11, 5.8D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978355 2 Cl s 119 -1.762731 2 Cl s
117 -1.555305 2 Cl s 121 1.115999 2 Cl s
122 0.981698 2 Cl s 120 0.787812 2 Cl s
142 -0.610881 2 Cl dxx 145 -0.609857 2 Cl dyy
147 -0.609857 2 Cl dzz 151 -0.415936 2 Cl dyy
Vector 149 Occ=0.000000D+00 E= 2.545712D+02
MO Center= -5.3D-01, -6.1D-09, -7.9D-09, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.308412 1 Ce s 3 22.811799 1 Ce s
4 -21.705854 1 Ce s 2 -12.502882 1 Ce s
32 -7.253630 1 Ce dxx 35 -7.249472 1 Ce dyy
37 -7.249455 1 Ce dzz 8 -1.764256 1 Ce s
7 1.260183 1 Ce s 50 0.998318 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.632508D+02
MO Center= -5.3D-01, -7.5D-10, -8.7D-10, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.768174 1 Ce s 5 19.081475 1 Ce s
4 -18.172436 1 Ce s 2 -17.885088 1 Ce s
32 -5.687009 1 Ce dxx 35 -5.683765 1 Ce dyy
37 -5.683778 1 Ce dzz 1 1.916262 1 Ce s
8 -1.738123 1 Ce s 50 0.919322 1 Ce dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 9 8 14
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.803
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 12 11 10 15 16 17 18 19 20
overlap 1.000 0.803 1.000 1.000 1.000 0.992 1.000 1.000 0.992 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 41 42 23 24 25 26 27 28
overlap 0.999 0.998 0.955 0.909 0.996 0.999 0.996 0.994 0.970 0.997
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 30 31 32 35 37 33 34 39 38
overlap 0.994 0.977 0.987 0.983 0.950 0.999 0.709 0.938 0.972 0.714
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 36 45 43 44 46 47 48 49 51
overlap 0.949 0.988 0.961 0.998 0.993 0.994 0.995 0.999 0.997 0.998
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 55 54 56 57 59 58 62
overlap 0.992 0.998 0.999 0.931 0.972 0.999 0.999 0.947 0.966 0.943
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 61 63 64 65 66 67 68 70 69
overlap 1.000 0.995 1.000 0.998 0.995 1.000 0.999 0.994 0.993 0.998
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 75 78 77 79 80
overlap 1.000 1.000 0.992 1.000 1.000 1.000 0.993 0.999 0.999 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.995 0.999 0.999 0.995 0.999 1.000 1.000 1.000 1.000 0.999
alpha 91 92 93 94 95 96 97 98 99 100
beta 93 94 92 91 96 95 97 98 99 100
overlap 0.986 1.000 0.999 1.000 0.999 0.987 0.999 1.000 1.000 0.999
alpha 101 102 103 104 105 106 107 108 109 110
beta 102 101 103 104 105 106 110 107 108 109
overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.825 0.826
alpha 111 112 113 114 115 116 117 118 119 120
beta 113 111 112 114 115 119 121 116 118 117
overlap 0.999 0.999 0.999 0.999 1.000 0.891 0.964 1.000 0.999 0.964
alpha 121 122 123 124 125 126 127 128 129 130
beta 120 122 123 124 125 126 129 127 128 130
overlap 0.891 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 137 139 140
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 146 145 147 148 149 150
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha
beta
overlap
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
center of mass
--------------
x = -0.04561189 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 629.683055665050 0.000000000000
0.000000000000 0.000000000000 629.683055665050
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -24.000000 -22.000000 47.000000
1 1 0 0 -2.999133 -17.280831 -19.638342 33.920040
1 0 1 0 0.000100 0.000123 -0.000023 0.000000
1 0 0 1 0.000155 0.000178 -0.000023 0.000000
2 2 0 0 -29.229829 -150.780182 -147.162887 268.713240
2 1 1 0 -0.000068 -0.000183 0.000115 0.000000
2 1 0 1 -0.000492 -0.000696 0.000204 0.000000
2 0 2 0 -25.758159 -13.599481 -12.158678 0.000000
2 0 1 1 -0.000482 -0.000557 0.000076 0.000000
2 0 0 2 -25.480279 -13.278210 -12.202068 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 46
Alpha electrons : 24
Beta electrons : 22
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
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.
--- ---------- --------- --------- ---------
Ce 1.85 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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=m06-2x formula=Ce1Cl1 charge=1 mult=3
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -0.994296 0.000000 0.000000 0.005652 -0.000002 -0.000003
2 Cl 3.749937 0.000000 0.000000 -0.005652 0.000002 0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 3.21 |
----------------------------------------
| WALL | 0.02 | 3.71 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -934.90326659 -3.4D-03 0.00565 0.00565 0.08561 0.14829 249.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.51054 -0.00565
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 46
Alpha electrons : 24
Beta electrons : 22
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
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.
--- ---------- --------- --------- ---------
Ce 1.85 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89698E-08
Largest S eigenvalue : 9.87226E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.90D-08 1.44D-06 9.87D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Time after variat. SCF: 251.9
Time prior to 1st pass: 251.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62215260
Stack Space remaining (MW): 62.26 62257884
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -934.9032973868 -1.04D+03 1.47D-04 6.16D-04 254.2
1.32D-04 6.23D-04
d= 0,ls=0.0,diis 2 -934.9033716788 -7.43D-05 5.16D-05 9.90D-06 256.4
3.99D-05 9.60D-06
d= 0,ls=0.0,diis 3 -934.9033762130 -4.53D-06 1.46D-05 4.04D-06 258.6
1.12D-05 4.06D-06
d= 0,ls=0.0,diis 4 -934.9033780256 -1.81D-06 1.06D-05 4.51D-07 260.8
5.22D-06 4.06D-07
d= 0,ls=0.0,diis 5 -934.9033782370 -2.11D-07 6.78D-06 7.89D-08 263.1
2.67D-06 7.05D-08
Total DFT energy = -934.903378237032
One electron energy = -1656.471486004323
Coulomb energy = 673.674780602870
Exchange-Corr. energy = -58.392776963092
Nuclear repulsion energy = 106.286104127512
Numeric. integr. density = 45.999999263778
Total iterative time = 11.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027698D+02
MO Center= 2.0D+00, -1.9D-11, -4.2D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653968 2 Cl s 117 0.411439 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.139057D+01
MO Center= -5.4D-01, -1.4D-07, -2.7D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.109629 1 Ce s 4 1.032924 1 Ce s
3 -0.592509 1 Ce s 2 0.212423 1 Ce s
6 -0.208857 1 Ce s 7 -0.120274 1 Ce s
8 0.056877 1 Ce s 43 -0.038721 1 Ce dzz
38 -0.038161 1 Ce dxx 41 -0.036849 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.913030D+00
MO Center= 2.0D+00, -8.7D-09, -2.6D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.616003 2 Cl s 119 0.498232 2 Cl s
118 -0.327485 2 Cl s 117 -0.121962 2 Cl s
121 0.025129 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.320621D+00
MO Center= -5.4D-01, -2.2D-08, -5.4D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.633524 1 Ce pz 13 0.315446 1 Ce pz
19 -0.155686 1 Ce pz
Vector 5 Occ=1.000000D+00 E=-8.318196D+00
MO Center= -5.4D-01, -8.5D-07, 5.1D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.635454 1 Ce px 11 0.315655 1 Ce px
17 -0.153391 1 Ce px
Vector 6 Occ=1.000000D+00 E=-8.306241D+00
MO Center= -5.4D-01, 8.5D-07, 2.7D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.637141 1 Ce py 12 0.315842 1 Ce py
18 -0.150598 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.633989D+00
MO Center= 2.0D+00, -1.6D-08, -3.0D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238768 2 Cl px 126 0.335738 2 Cl px
133 0.045065 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.633436D+00
MO Center= 2.0D+00, -5.3D-10, 2.2D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238693 2 Cl pz 128 0.335656 2 Cl pz
135 0.045409 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.633365D+00
MO Center= 2.0D+00, 2.3D-08, -1.5D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238691 2 Cl py 127 0.335655 2 Cl py
134 0.045409 2 Cl py
Vector 10 Occ=1.000000D+00 E=-4.450371D+00
MO Center= -5.4D-01, 6.5D-08, -3.4D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.556822 1 Ce dzz 43 0.390523 1 Ce dzz
35 -0.312604 1 Ce dyy 32 -0.236238 1 Ce dxx
41 -0.222128 1 Ce dyy 38 -0.169162 1 Ce dxx
49 0.156897 1 Ce dzz 47 -0.092187 1 Ce dyy
44 -0.068761 1 Ce dxx
Vector 11 Occ=1.000000D+00 E=-4.439926D+00
MO Center= -5.4D-01, -4.1D-06, -1.2D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.962361 1 Ce dxy 39 0.677268 1 Ce dxy
45 0.278700 1 Ce dxy
Vector 12 Occ=1.000000D+00 E=-4.438228D+00
MO Center= -5.4D-01, 3.8D-06, 1.6D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.503233 1 Ce dxx 35 -0.456929 1 Ce dyy
38 0.354009 1 Ce dxx 41 -0.321940 1 Ce dyy
44 0.143176 1 Ce dxx 47 -0.132078 1 Ce dyy
37 -0.043312 1 Ce dzz 43 -0.031535 1 Ce dzz
Vector 13 Occ=1.000000D+00 E=-4.428675D+00
MO Center= -5.4D-01, 1.3D-06, 4.5D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963804 1 Ce dyz 42 0.679437 1 Ce dyz
48 0.271752 1 Ce dyz
Vector 14 Occ=1.000000D+00 E=-4.424780D+00
MO Center= -5.4D-01, -1.1D-06, -6.2D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.965213 1 Ce dxz 40 0.681056 1 Ce dxz
46 0.267377 1 Ce dxz
Vector 15 Occ=1.000000D+00 E=-1.814974D+00
MO Center= -5.4D-01, 8.6D-06, 9.6D-06, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.768091 1 Ce s 4 -0.567064 1 Ce s
8 -0.371628 1 Ce s 3 0.293448 1 Ce s
49 -0.191018 1 Ce dzz 44 -0.189797 1 Ce dxx
47 -0.190069 1 Ce dyy 55 -0.175572 1 Ce dzz
50 -0.164066 1 Ce dxx 53 -0.163155 1 Ce dyy
Vector 16 Occ=1.000000D+00 E=-1.112829D+00
MO Center= -6.5D-02, 7.5D-06, 1.8D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.558950 1 Ce px 20 0.406401 1 Ce px
14 0.333492 1 Ce px 121 0.273320 2 Cl s
120 -0.162090 2 Cl s 11 0.130780 1 Ce px
122 0.094198 2 Cl s 26 0.089959 1 Ce px
119 -0.084670 2 Cl s 136 -0.054690 2 Cl px
Vector 17 Occ=1.000000D+00 E=-1.088892D+00
MO Center= -5.5D-01, 5.0D-06, -1.6D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.645231 1 Ce pz 22 0.469261 1 Ce pz
16 0.381678 1 Ce pz 13 0.149560 1 Ce pz
28 0.075886 1 Ce pz 101 0.045714 1 Ce fzzz
99 0.042021 1 Ce fyyz 19 -0.039102 1 Ce pz
94 0.037743 1 Ce fxxz 74 -0.034771 1 Ce fxxz
Vector 18 Occ=1.000000D+00 E=-1.081980D+00
MO Center= -5.5D-01, -6.1D-06, 3.4D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.641629 1 Ce py 21 0.454286 1 Ce py
15 0.382299 1 Ce py 12 0.150110 1 Ce py
27 0.074328 1 Ce py 93 0.046333 1 Ce fxxy
98 0.046345 1 Ce fyyy 100 0.045395 1 Ce fyzz
18 -0.033269 1 Ce py 80 -0.032235 1 Ce fyzz
Vector 19 Occ=1.000000D+00 E=-9.798734D-01
MO Center= 1.5D+00, -1.7D-07, 2.2D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.610243 2 Cl s 120 -0.365532 2 Cl s
23 -0.321899 1 Ce px 122 0.284534 2 Cl s
20 -0.221141 1 Ce px 119 -0.190456 2 Cl s
14 -0.182946 1 Ce px 118 0.096854 2 Cl s
11 -0.071709 1 Ce px 148 0.068902 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-5.235084D-01
MO Center= 1.7D+00, -2.3D-05, -4.5D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.525278 2 Cl px 123 -0.327373 2 Cl px
139 0.284481 2 Cl px 133 0.245584 2 Cl px
23 0.167079 1 Ce px 26 -0.134655 1 Ce px
56 -0.133312 1 Ce dxx 95 0.123793 1 Ce fxyy
97 0.119843 1 Ce fxzz 9 -0.116886 1 Ce s
Vector 21 Occ=1.000000D+00 E=-5.110676D-01
MO Center= 1.8D+00, 3.4D-06, 1.8D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.538544 2 Cl pz 141 0.359035 2 Cl pz
125 -0.327085 2 Cl pz 135 0.242390 2 Cl pz
58 0.140127 1 Ce dxz 52 0.113979 1 Ce dxz
94 0.088828 1 Ce fxxz 25 -0.083259 1 Ce pz
128 -0.081891 2 Cl pz 64 0.065175 1 Ce fxxz
Vector 22 Occ=1.000000D+00 E=-5.109174D-01
MO Center= 1.8D+00, 1.2D-05, 8.0D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.537807 2 Cl py 140 0.359333 2 Cl py
124 -0.326748 2 Cl py 134 0.242172 2 Cl py
57 0.132777 1 Ce dxy 63 0.116032 1 Ce fxxy
51 0.100919 1 Ce dxy 93 0.100905 1 Ce fxxy
73 0.085118 1 Ce fxxy 24 -0.083213 1 Ce py
Vector 23 Occ=1.000000D+00 E=-4.126547D-01
MO Center= -5.6D-01, -1.2D-04, 1.7D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.949113 1 Ce fyyz 79 0.661804 1 Ce fyyz
64 0.591522 1 Ce fxxz 89 0.566692 1 Ce fyyz
71 -0.514252 1 Ce fzzz 74 0.409246 1 Ce fxxz
81 -0.361293 1 Ce fzzz 84 0.348593 1 Ce fxxz
91 -0.306802 1 Ce fzzz 99 0.307979 1 Ce fyyz
Vector 24 Occ=1.000000D+00 E=-3.987985D-01
MO Center= -6.7D-01, 5.0D-05, -2.6D-04, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.201340 1 Ce fxxy 73 0.845694 1 Ce fxxy
83 0.719026 1 Ce fxxy 93 0.400255 1 Ce fxxy
68 -0.381692 1 Ce fyyy 78 -0.269990 1 Ce fyyy
51 -0.246632 1 Ce dxy 88 -0.231283 1 Ce fyyy
57 -0.219192 1 Ce dxy 98 -0.129829 1 Ce fyyy
Vector 25 Occ=0.000000D+00 E=-2.258229D-01
MO Center= -9.2D-01, 1.0D-04, 1.5D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.417663 1 Ce s 26 -0.366074 1 Ce px
56 -0.359703 1 Ce dxx 50 -0.311525 1 Ce dxx
8 -0.277210 1 Ce s 10 0.267394 1 Ce s
129 -0.229814 2 Cl s 5 0.213163 1 Ce s
122 0.204367 2 Cl s 95 0.193823 1 Ce fxyy
Vector 26 Occ=0.000000D+00 E=-1.867896D-01
MO Center= -5.6D-01, 3.2D-04, 5.3D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.111657 1 Ce dyz 54 0.952293 1 Ce dyz
36 -0.256158 1 Ce dyz 42 -0.159469 1 Ce dyz
48 0.124714 1 Ce dyz 115 -0.121176 1 Ce gyzzz
106 -0.117397 1 Ce gxxyz 113 -0.116090 1 Ce gyyyz
96 -0.054565 1 Ce fxyz 66 -0.030222 1 Ce fxyz
Vector 27 Occ=0.000000D+00 E=-1.863503D-01
MO Center= -5.6D-01, 1.7D-04, 9.9D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.568338 1 Ce dzz 59 0.531322 1 Ce dyy
55 -0.480329 1 Ce dzz 53 0.456578 1 Ce dyy
37 0.129466 1 Ce dzz 35 -0.127531 1 Ce dyy
43 0.080340 1 Ce dzz 41 -0.077373 1 Ce dyy
107 0.069097 1 Ce gxxzz 49 -0.065636 1 Ce dzz
Vector 28 Occ=0.000000D+00 E=-1.761937D-01
MO Center= -1.0D+00, -2.2D-04, -8.1D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.955137 1 Ce dxz 52 0.772731 1 Ce dxz
31 -0.522583 1 Ce pz 28 -0.373284 1 Ce pz
99 0.234824 1 Ce fyyz 34 -0.214173 1 Ce dxz
141 -0.208661 2 Cl pz 101 0.179981 1 Ce fzzz
132 0.162848 2 Cl pz 94 0.156483 1 Ce fxxz
Vector 29 Occ=0.000000D+00 E=-1.709172D-01
MO Center= -9.4D-01, -4.8D-04, -1.6D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.880543 1 Ce dxy 51 0.687755 1 Ce dxy
30 -0.591531 1 Ce py 63 0.265493 1 Ce fxxy
27 -0.225910 1 Ce py 83 0.215661 1 Ce fxxy
33 -0.199827 1 Ce dxy 140 -0.198389 2 Cl py
73 0.195214 1 Ce fxxy 93 0.180981 1 Ce fxxy
Vector 30 Occ=0.000000D+00 E=-1.662787D-01
MO Center= -1.7D+00, 7.3D-05, 2.7D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.102500 1 Ce px 9 0.916977 1 Ce s
129 -0.879102 2 Cl s 122 0.581380 2 Cl s
56 -0.506945 1 Ce dxx 50 -0.351761 1 Ce dxx
130 0.232777 2 Cl px 139 -0.183534 2 Cl px
23 -0.171469 1 Ce px 26 0.159873 1 Ce px
Vector 31 Occ=0.000000D+00 E=-1.353137D-01
MO Center= -2.5D-01, 8.2D-05, 6.6D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.958118 1 Ce pz 58 0.567140 1 Ce dxz
52 0.464022 1 Ce dxz 28 0.277987 1 Ce pz
141 -0.220293 2 Cl pz 94 -0.209442 1 Ce fxxz
25 -0.198153 1 Ce pz 138 -0.147756 2 Cl pz
34 -0.138219 1 Ce dxz 101 -0.134551 1 Ce fzzz
Vector 32 Occ=0.000000D+00 E=-1.318092D-01
MO Center= -1.7D-01, 3.0D-04, 6.2D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.961675 1 Ce py 57 0.626470 1 Ce dxy
51 0.482136 1 Ce dxy 140 -0.230903 2 Cl py
63 0.177767 1 Ce fxxy 137 -0.160810 2 Cl py
33 -0.145379 1 Ce dxy 24 -0.129511 1 Ce py
73 0.120848 1 Ce fxxy 39 -0.100054 1 Ce dxy
Vector 33 Occ=0.000000D+00 E=-8.102655D-02
MO Center= 7.8D-01, -6.6D-05, 3.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.045341 1 Ce s 10 -2.022777 1 Ce s
29 -1.164181 1 Ce px 129 0.784706 2 Cl s
56 -0.759915 1 Ce dxx 122 0.461492 2 Cl s
50 -0.407267 1 Ce dxx 130 -0.285638 2 Cl px
26 0.272038 1 Ce px 97 -0.244136 1 Ce fxzz
Vector 34 Occ=0.000000D+00 E=-6.565724D-02
MO Center= -1.8D+00, 7.1D-05, -1.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.547135 1 Ce s 10 -2.251590 1 Ce s
26 -1.159667 1 Ce px 59 -0.982857 1 Ce dyy
61 -0.969047 1 Ce dzz 29 0.913480 1 Ce px
122 -0.778219 2 Cl s 97 0.663406 1 Ce fxzz
95 0.617480 1 Ce fxyy 8 -0.540852 1 Ce s
Vector 35 Occ=0.000000D+00 E=-2.545296D-02
MO Center= -5.2D-01, -1.3D-04, -1.3D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.777412 1 Ce fxyz 76 1.289135 1 Ce fxyz
96 1.236033 1 Ce fxyz 86 1.222857 1 Ce fxyz
152 0.051155 2 Cl dyz 60 0.042634 1 Ce dyz
106 -0.033947 1 Ce gxxyz
Vector 36 Occ=0.000000D+00 E=-2.442764D-02
MO Center= 3.7D-01, -3.4D-04, 8.2D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.978106 1 Ce s 129 -2.241676 2 Cl s
130 1.688193 2 Cl px 26 -1.639829 1 Ce px
29 1.331841 1 Ce px 122 1.135522 2 Cl s
92 0.852836 1 Ce fxxx 67 -0.762299 1 Ce fxzz
56 -0.613647 1 Ce dxx 95 0.599092 1 Ce fxyy
Vector 37 Occ=0.000000D+00 E=-2.247947D-02
MO Center= 7.0D-03, 1.2D-04, -9.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.909861 1 Ce fxxz 132 -0.714473 2 Cl pz
69 -0.679465 1 Ce fyyz 74 0.645099 1 Ce fxxz
84 0.610015 1 Ce fxxz 99 -0.550669 1 Ce fyyz
94 0.509340 1 Ce fxxz 79 -0.498522 1 Ce fyyz
89 -0.492675 1 Ce fyyz 31 0.288467 1 Ce pz
Vector 38 Occ=0.000000D+00 E=-1.276345D-02
MO Center= 3.5D-01, -9.9D-03, -4.4D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.043472 2 Cl py 70 0.924908 1 Ce fyzz
100 0.731747 1 Ce fyzz 90 0.675646 1 Ce fyzz
80 0.652407 1 Ce fyzz 140 -0.437448 2 Cl py
30 -0.392385 1 Ce py 68 -0.246165 1 Ce fyyy
63 -0.188312 1 Ce fxxy 27 -0.174139 1 Ce py
Vector 39 Occ=0.000000D+00 E=-1.245166D-02
MO Center= -3.4D-01, 1.0D-02, -6.7D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.343963 1 Ce s 65 -0.980096 1 Ce fxyy
129 -0.882358 2 Cl s 130 0.712169 2 Cl px
75 -0.694759 1 Ce fxyy 67 0.691035 1 Ce fxzz
85 -0.678878 1 Ce fxyy 97 0.678050 1 Ce fxzz
122 0.535500 2 Cl s 95 -0.512893 1 Ce fxyy
Vector 40 Occ=0.000000D+00 E=-1.004328D-02
MO Center= 1.4D+00, -4.3D-04, 4.7D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.540533 2 Cl py 140 -0.670395 2 Cl py
70 -0.639660 1 Ce fyzz 30 -0.526635 1 Ce py
27 -0.485007 1 Ce py 80 -0.433903 1 Ce fyzz
90 -0.386335 1 Ce fyzz 98 0.339818 1 Ce fyyy
93 0.315978 1 Ce fxxy 100 -0.229135 1 Ce fyzz
Vector 41 Occ=0.000000D+00 E=-8.932744D-03
MO Center= 1.8D+00, -1.5D-06, 1.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.707908 2 Cl pz 141 -0.763868 2 Cl pz
28 -0.670727 1 Ce pz 94 0.587409 1 Ce fxxz
31 -0.557111 1 Ce pz 64 0.423984 1 Ce fxxz
84 0.353198 1 Ce fxxz 74 0.318895 1 Ce fxxz
69 -0.309674 1 Ce fyyz 101 0.282438 1 Ce fzzz
Vector 42 Occ=0.000000D+00 E=-1.247919D-03
MO Center= 1.4D+00, -4.9D-05, -1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.225411 1 Ce s 129 -4.160457 2 Cl s
29 2.139958 1 Ce px 122 1.861774 2 Cl s
59 -1.008504 1 Ce dyy 61 -1.002364 1 Ce dzz
26 -0.828549 1 Ce px 139 0.776190 2 Cl px
10 0.650637 1 Ce s 92 0.487277 1 Ce fxxx
Vector 43 Occ=0.000000D+00 E= 4.142767D-02
MO Center= 1.4D+00, 1.7D-04, 4.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.937775 2 Cl s 122 -2.618616 2 Cl s
130 -2.552333 2 Cl px 9 -2.320705 1 Ce s
26 -1.711263 1 Ce px 29 -1.260211 1 Ce px
92 0.869490 1 Ce fxxx 10 -0.788723 1 Ce s
139 0.614359 2 Cl px 121 0.524687 2 Cl s
Vector 44 Occ=0.000000D+00 E= 5.611328D-02
MO Center= -7.6D-01, 1.3D-05, 2.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.693715 1 Ce pz 94 -4.447795 1 Ce fxxz
99 -4.453050 1 Ce fyyz 101 -4.453289 1 Ce fzzz
25 -2.767854 1 Ce pz 31 -1.547557 1 Ce pz
84 -0.652718 1 Ce fxxz 91 -0.639399 1 Ce fzzz
89 -0.634567 1 Ce fyyz 132 0.412549 2 Cl pz
Vector 45 Occ=0.000000D+00 E= 5.665665D-02
MO Center= -7.2D-01, 3.7D-05, 5.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.687589 1 Ce py 98 -4.457844 1 Ce fyyy
100 -4.454844 1 Ce fyzz 93 -4.425280 1 Ce fxxy
24 -2.752581 1 Ce py 30 -1.508994 1 Ce py
90 -0.666050 1 Ce fyzz 83 -0.662669 1 Ce fxxy
88 -0.645650 1 Ce fyyy 131 0.373581 2 Cl py
Vector 46 Occ=0.000000D+00 E= 8.455481D-02
MO Center= -1.2D+00, 9.0D-06, 5.4D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.368602 1 Ce s 56 -5.188199 1 Ce dxx
59 -4.940610 1 Ce dyy 61 -4.944910 1 Ce dzz
10 -3.828268 1 Ce s 26 2.054740 1 Ce px
8 -1.732548 1 Ce s 129 -1.254747 2 Cl s
130 1.255036 2 Cl px 50 -1.119519 1 Ce dxx
Vector 47 Occ=0.000000D+00 E= 1.411506D-01
MO Center= 4.3D-01, -3.0D-05, -9.6D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.854507 1 Ce px 92 -5.233781 1 Ce fxxx
95 -5.172355 1 Ce fxyy 97 -5.157528 1 Ce fxzz
23 -3.460208 1 Ce px 129 -1.287222 2 Cl s
139 1.089891 2 Cl px 56 0.991398 1 Ce dxx
87 -0.719255 1 Ce fxzz 85 -0.712113 1 Ce fxyy
Vector 48 Occ=0.000000D+00 E= 1.845032D-01
MO Center= -4.8D-01, -4.4D-05, -2.1D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.058720 1 Ce dyz 113 -1.263859 1 Ce gyyyz
115 -1.261616 1 Ce gyzzz 106 -1.203339 1 Ce gxxyz
48 -0.652622 1 Ce dyz 42 0.332981 1 Ce dyz
36 0.250641 1 Ce dyz 54 -0.145587 1 Ce dyz
152 0.142694 2 Cl dyz 66 -0.059107 1 Ce fxyz
Vector 49 Occ=0.000000D+00 E= 1.895048D-01
MO Center= -4.9D-01, -3.3D-05, 1.4D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.090961 1 Ce dzz 59 -0.972272 1 Ce dyy
116 -0.648271 1 Ce gzzzz 112 0.627300 1 Ce gyyyy
107 -0.610462 1 Ce gxxzz 105 0.588716 1 Ce gxxyy
49 -0.327742 1 Ce dzz 47 0.324129 1 Ce dyy
9 -0.174309 1 Ce s 43 0.167990 1 Ce dzz
Vector 50 Occ=0.000000D+00 E= 2.358199D-01
MO Center= -3.9D-01, 3.3D-05, 3.6D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.497986 1 Ce dxz 111 -1.245875 1 Ce gxzzz
109 -1.238568 1 Ce gxyyz 104 -1.181352 1 Ce gxxxz
28 -0.640506 1 Ce pz 46 -0.633212 1 Ce dxz
31 0.408188 1 Ce pz 141 -0.385600 2 Cl pz
132 -0.378788 2 Cl pz 101 0.346312 1 Ce fzzz
Vector 51 Occ=0.000000D+00 E= 2.464505D-01
MO Center= -4.3D-01, 1.8D-04, 1.0D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.489640 1 Ce dxy 110 -1.229682 1 Ce gxyzz
108 -1.213083 1 Ce gxyyy 103 -1.150937 1 Ce gxxxy
45 -0.617375 1 Ce dxy 27 -0.550914 1 Ce py
30 0.394350 1 Ce py 140 -0.393675 2 Cl py
131 -0.362788 2 Cl py 98 0.315224 1 Ce fyyy
Vector 52 Occ=0.000000D+00 E= 2.893045D-01
MO Center= -6.9D-01, 2.3D-04, -3.7D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.043995 1 Ce px 9 6.221607 1 Ce s
129 -4.336383 2 Cl s 23 -3.447620 1 Ce px
122 -3.074732 2 Cl s 95 -2.644204 1 Ce fxyy
92 -2.614207 1 Ce fxxx 97 -2.615032 1 Ce fxzz
56 2.128710 1 Ce dxx 29 1.928990 1 Ce px
Vector 53 Occ=0.000000D+00 E= 3.328769D-01
MO Center= 8.4D-01, 1.3D-02, -1.0D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.745149 1 Ce fxxy 27 -2.263746 1 Ce py
149 -0.924569 2 Cl dxy 100 0.842767 1 Ce fyzz
98 0.674801 1 Ce fyyy 140 -0.526738 2 Cl py
131 0.453804 2 Cl py 63 -0.444763 1 Ce fxxy
90 0.313268 1 Ce fyzz 24 0.309842 1 Ce py
Vector 54 Occ=0.000000D+00 E= 3.333843D-01
MO Center= 2.5D+00, -1.4D-02, 1.1D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.350285 2 Cl s 9 3.060797 1 Ce s
139 -2.803812 2 Cl px 130 2.194951 2 Cl px
92 -1.677100 1 Ce fxxx 26 1.628047 1 Ce px
129 -1.552397 2 Cl s 56 -1.207603 1 Ce dxx
121 -1.080397 2 Cl s 95 -0.784124 1 Ce fxyy
Vector 55 Occ=0.000000D+00 E= 3.458107D-01
MO Center= 9.4D-01, -1.0D-04, -1.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.438076 1 Ce fxxz 28 -1.978768 1 Ce pz
99 1.095057 1 Ce fyyz 150 -0.947338 2 Cl dxz
141 -0.700697 2 Cl pz 132 0.591292 2 Cl pz
64 -0.507825 1 Ce fxxz 101 0.478102 1 Ce fzzz
104 0.362136 1 Ce gxxxz 58 -0.333451 1 Ce dxz
Vector 56 Occ=0.000000D+00 E= 3.603473D-01
MO Center= 9.1D-01, 1.2D-04, 2.8D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.319995 1 Ce fxyz 152 1.143663 2 Cl dyz
66 -0.803931 1 Ce fxyz 86 -0.730491 1 Ce fxyz
76 -0.430978 1 Ce fxyz 106 0.417100 1 Ce gxxyz
60 -0.336482 1 Ce dyz 146 0.243838 2 Cl dyz
113 0.135663 1 Ce gyyyz 115 0.132336 1 Ce gyzzz
Vector 57 Occ=0.000000D+00 E= 3.614850D-01
MO Center= 9.4D-01, 6.7D-05, -2.4D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.172395 1 Ce fxyy 97 -1.104588 1 Ce fxzz
153 -0.590056 2 Cl dzz 151 0.563860 2 Cl dyy
65 -0.416947 1 Ce fxyy 67 0.396725 1 Ce fxzz
87 0.370987 1 Ce fxzz 85 -0.367846 1 Ce fxyy
107 -0.234575 1 Ce gxxzz 75 -0.219947 1 Ce fxyy
Vector 58 Occ=0.000000D+00 E= 3.821304D-01
MO Center= 1.9D+00, -3.0D-05, -2.1D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.234074 2 Cl py 131 -1.423965 2 Cl py
137 -1.101748 2 Cl py 27 -1.079362 1 Ce py
93 0.703756 1 Ce fxxy 24 0.420436 1 Ce py
30 0.417327 1 Ce py 103 -0.344033 1 Ce gxxxy
100 0.316610 1 Ce fyzz 98 0.246625 1 Ce fyyy
Vector 59 Occ=0.000000D+00 E= 3.829262D-01
MO Center= 1.7D+00, -9.8D-05, 1.2D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.170861 2 Cl pz 132 -1.364321 2 Cl pz
28 -1.123678 1 Ce pz 138 -1.076126 2 Cl pz
94 0.802514 1 Ce fxxz 99 0.714888 1 Ce fyyz
25 0.435733 1 Ce pz 31 0.401789 1 Ce pz
104 -0.285860 1 Ce gxxxz 125 0.212794 2 Cl pz
Vector 60 Occ=0.000000D+00 E= 4.115118D-01
MO Center= -4.4D-01, 9.8D-05, 1.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.033282 1 Ce fyyz 101 -1.108571 1 Ce fzzz
28 0.833326 1 Ce pz 69 -0.646196 1 Ce fyyz
94 -0.598666 1 Ce fxxz 89 -0.566195 1 Ce fyyz
79 -0.342234 1 Ce fyyz 141 -0.320501 2 Cl pz
150 0.226400 2 Cl dxz 64 0.187939 1 Ce fxxz
Vector 61 Occ=0.000000D+00 E= 4.288097D-01
MO Center= 2.0D+00, -2.8D-05, -4.8D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.683579 2 Cl s 129 -4.390289 2 Cl s
121 -3.587232 2 Cl s 26 2.939687 1 Ce px
148 -2.626473 2 Cl dxx 151 -2.074241 2 Cl dyy
153 -2.080296 2 Cl dzz 95 -1.479763 1 Ce fxyy
97 -1.480613 1 Ce fxzz 9 1.381141 1 Ce s
Vector 62 Occ=0.000000D+00 E= 4.393997D-01
MO Center= -5.4D-01, -2.7D-05, -1.3D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.216364 1 Ce fyzz 98 -0.966678 1 Ce fyyy
70 -0.758855 1 Ce fyzz 90 -0.656826 1 Ce fyzz
80 -0.393910 1 Ce fyzz 27 0.360564 1 Ce py
68 0.234630 1 Ce fyyy 93 -0.207732 1 Ce fxxy
88 0.183062 1 Ce fyyy 78 0.122567 1 Ce fyyy
Vector 63 Occ=0.000000D+00 E= 4.878933D-01
MO Center= 4.3D-01, -4.5D-05, 5.2D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.164351 1 Ce fxyz 152 -1.031778 2 Cl dyz
66 -0.904485 1 Ce fxyz 86 -0.728576 1 Ce fxyz
76 -0.480646 1 Ce fxyz 106 -0.463890 1 Ce gxxyz
146 -0.242320 2 Cl dyz 60 0.226076 1 Ce dyz
48 -0.032543 1 Ce dyz
Vector 64 Occ=0.000000D+00 E= 4.900116D-01
MO Center= 4.1D-01, 2.8D-05, -1.6D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.834663 1 Ce fxyy 97 -1.346370 1 Ce fxzz
151 -0.556867 2 Cl dyy 26 -0.520735 1 Ce px
67 0.466549 1 Ce fxzz 65 -0.463100 1 Ce fxyy
153 0.461650 2 Cl dzz 87 0.427811 1 Ce fxzz
85 -0.319268 1 Ce fxyy 92 0.269518 1 Ce fxxx
Vector 65 Occ=0.000000D+00 E= 5.513092D-01
MO Center= 5.4D-01, 7.4D-05, -3.9D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.378737 1 Ce s 26 -8.240089 1 Ce px
122 6.203556 2 Cl s 92 3.849475 1 Ce fxxx
97 3.363366 1 Ce fxzz 95 3.277900 1 Ce fxyy
56 -3.156164 1 Ce dxx 59 -2.836972 1 Ce dyy
61 -2.823390 1 Ce dzz 121 -2.374022 2 Cl s
Vector 66 Occ=0.000000D+00 E= 5.681040D-01
MO Center= -5.6D-01, 4.4D-06, 9.3D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.938007 1 Ce pz 99 -9.629520 1 Ce fyyz
101 -9.593326 1 Ce fzzz 94 -9.369472 1 Ce fxxz
84 -1.991114 1 Ce fxxz 91 -1.970957 1 Ce fzzz
89 -1.958556 1 Ce fyyz 25 -1.839718 1 Ce pz
22 1.217625 1 Ce pz 31 -0.938870 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 5.714159D-01
MO Center= -5.6D-01, -4.1D-05, 2.5D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.944884 1 Ce py 100 -9.645227 1 Ce fyzz
98 -9.592565 1 Ce fyyy 93 -9.397912 1 Ce fxxy
83 -1.999926 1 Ce fxxy 88 -1.991741 1 Ce fyyy
90 -1.966306 1 Ce fyzz 24 -1.811947 1 Ce py
21 1.218564 1 Ce py 30 -0.938386 1 Ce py
Vector 68 Occ=0.000000D+00 E= 5.898190D-01
MO Center= -1.3D+00, 1.6D-04, -3.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.060200 1 Ce px 9 8.530339 1 Ce s
92 -7.522851 1 Ce fxxx 97 -6.997919 1 Ce fxzz
95 -6.897398 1 Ce fxyy 59 -2.763140 1 Ce dyy
61 -2.748117 1 Ce dzz 56 -2.563164 1 Ce dxx
85 -1.604973 1 Ce fxyy 87 -1.572397 1 Ce fxzz
Vector 69 Occ=0.000000D+00 E= 6.428027D-01
MO Center= 5.2D-01, -2.8D-04, -3.5D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.636347 1 Ce py 93 1.621624 1 Ce fxxy
149 1.295494 2 Cl dxy 100 -1.195384 1 Ce fyzz
98 -1.147520 1 Ce fyyy 57 1.057752 1 Ce dxy
103 -1.016355 1 Ce gxxxy 140 -0.931070 2 Cl py
24 -0.680246 1 Ce py 51 0.420809 1 Ce dxy
Vector 70 Occ=0.000000D+00 E= 6.520806D-01
MO Center= 4.3D-01, 6.1D-06, -3.9D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.813217 1 Ce fxxz 28 1.369154 1 Ce pz
150 1.261613 2 Cl dxz 99 -1.126724 1 Ce fyyz
58 1.016145 1 Ce dxz 101 -1.004045 1 Ce fzzz
104 -0.996795 1 Ce gxxxz 141 -0.908438 2 Cl pz
25 -0.617867 1 Ce pz 64 -0.464639 1 Ce fxxz
Vector 71 Occ=0.000000D+00 E= 6.902342D-01
MO Center= 1.3D-01, 1.1D-04, 2.2D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 19.557356 1 Ce px 95 -10.510741 1 Ce fxyy
97 -10.520366 1 Ce fxzz 92 -8.087647 1 Ce fxxx
23 -4.594030 1 Ce px 122 -3.405034 2 Cl s
56 2.711240 1 Ce dxx 129 -1.499904 2 Cl s
82 -1.146991 1 Ce fxxx 121 0.946140 2 Cl s
Vector 72 Occ=0.000000D+00 E= 8.532351D-01
MO Center= 6.2D-01, 9.0D-06, 2.9D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.322510 2 Cl s 23 2.956144 1 Ce px
121 -2.939061 2 Cl s 139 -2.741536 2 Cl px
56 -2.392891 1 Ce dxx 26 -2.232891 1 Ce px
151 -2.041536 2 Cl dyy 153 -2.040423 2 Cl dzz
92 -1.764833 1 Ce fxxx 85 -1.185898 1 Ce fxyy
Vector 73 Occ=0.000000D+00 E= 1.150779D+00
MO Center= -5.4D-01, -5.1D-06, -2.0D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.277164 1 Ce gyyzz 116 -0.906650 1 Ce gzzzz
112 -0.672360 1 Ce gyyyy 105 -0.440911 1 Ce gxxyy
107 0.415026 1 Ce gxxzz 8 -0.331380 1 Ce s
55 0.214839 1 Ce dzz 7 -0.172858 1 Ce s
26 -0.138833 1 Ce px 53 0.115655 1 Ce dyy
Vector 74 Occ=0.000000D+00 E= 1.150924D+00
MO Center= -5.4D-01, -2.8D-06, -1.4D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 3.117945 1 Ce gyyyz 115 -2.794847 1 Ce gyzzz
106 0.236215 1 Ce gxxyz 54 -0.210228 1 Ce dyz
60 -0.041388 1 Ce dyz 48 0.026611 1 Ce dyz
Vector 75 Occ=0.000000D+00 E= 1.152677D+00
MO Center= -5.4D-01, 1.2D-05, 2.7D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.267101 1 Ce gxyyz 111 -2.098126 1 Ce gxzzz
104 0.072037 1 Ce gxxxz 52 -0.030790 1 Ce dxz
89 -0.026420 1 Ce fyyz
Vector 76 Occ=0.000000D+00 E= 1.156202D+00
MO Center= -5.4D-01, 2.2D-05, 3.5D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.297023 1 Ce gxyzz 108 -2.068992 1 Ce gxyyy
100 0.031747 1 Ce fyzz 27 -0.031544 1 Ce py
103 -0.027377 1 Ce gxxxy
Vector 77 Occ=0.000000D+00 E= 1.165290D+00
MO Center= -4.8D-01, -3.3D-05, -4.5D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.458366 1 Ce gxxyy 107 -3.466536 1 Ce gxxzz
114 0.602621 1 Ce gyyzz 112 -0.507715 1 Ce gyyyy
116 0.290035 1 Ce gzzzz 55 0.214762 1 Ce dzz
53 -0.176240 1 Ce dyy 153 0.083215 2 Cl dzz
151 -0.078197 2 Cl dyy 95 0.073566 1 Ce fxyy
Vector 78 Occ=0.000000D+00 E= 1.165937D+00
MO Center= -4.8D-01, -2.6D-05, -2.3D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.124472 1 Ce gxxyz 113 -0.694837 1 Ce gyyyz
115 -0.624081 1 Ce gyzzz 54 -0.572746 1 Ce dyz
152 -0.161930 2 Cl dyz 146 -0.121879 2 Cl dyz
96 0.117931 1 Ce fxyz 48 0.107966 1 Ce dyz
60 -0.085395 1 Ce dyz 36 0.042366 1 Ce dyz
Vector 79 Occ=0.000000D+00 E= 1.230197D+00
MO Center= -5.4D-01, -2.9D-05, -4.3D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.098006 1 Ce dyz 115 -5.900695 1 Ce gyzzz
113 -5.717586 1 Ce gyyyz 106 -5.203340 1 Ce gxxyz
60 1.329834 1 Ce dyz 48 -1.206498 1 Ce dyz
36 -0.571376 1 Ce dyz 42 0.207295 1 Ce dyz
152 -0.033902 2 Cl dyz
Vector 80 Occ=0.000000D+00 E= 1.234102D+00
MO Center= -5.4D-01, -1.5D-05, 1.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.561715 1 Ce dyy 55 -3.560935 1 Ce dzz
112 -2.908290 1 Ce gyyyy 116 2.880004 1 Ce gzzzz
105 -2.708836 1 Ce gxxyy 107 2.713381 1 Ce gxxzz
59 0.670923 1 Ce dyy 61 -0.660421 1 Ce dzz
49 0.612430 1 Ce dzz 47 -0.600524 1 Ce dyy
Vector 81 Occ=0.000000D+00 E= 1.240430D+00
MO Center= -3.9D-01, 4.7D-05, -4.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.328533 1 Ce gxyyz 111 5.249094 1 Ce gxzzz
52 -3.943949 1 Ce dxz 58 -1.179388 1 Ce dxz
28 -0.701638 1 Ce pz 46 0.698877 1 Ce dxz
104 0.614882 1 Ce gxxxz 99 0.438780 1 Ce fyyz
101 0.422279 1 Ce fzzz 150 -0.384725 2 Cl dxz
Vector 82 Occ=0.000000D+00 E= 1.241778D+00
MO Center= -3.3D-01, 1.5D-05, 4.6D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.734859 1 Ce gxyyy 110 4.662379 1 Ce gxyzz
51 -3.074681 1 Ce dxy 57 -1.017742 1 Ce dxy
27 -0.706042 1 Ce py 45 0.557035 1 Ce dxy
149 -0.439914 2 Cl dxy 100 0.429998 1 Ce fyzz
98 0.417244 1 Ce fyyy 103 -0.301029 1 Ce gxxxy
Vector 83 Occ=0.000000D+00 E= 1.273596D+00
MO Center= -2.7D-01, -5.1D-07, 1.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -6.561728 1 Ce gxxxz 52 5.977476 1 Ce dxz
111 -3.643450 1 Ce gxzzz 109 -3.535891 1 Ce gxyyz
58 1.095564 1 Ce dxz 46 -1.014538 1 Ce dxz
28 -0.795142 1 Ce pz 34 -0.475073 1 Ce dxz
101 0.426636 1 Ce fzzz 99 0.424242 1 Ce fyyz
Vector 84 Occ=0.000000D+00 E= 1.274084D+00
MO Center= -3.1D-01, 1.6D-04, -1.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.935509 1 Ce px 105 -3.525376 1 Ce gxxyy
107 -3.530143 1 Ce gxxzz 114 2.512932 1 Ce gyyzz
95 -2.467552 1 Ce fxyy 97 -2.454450 1 Ce fxzz
122 -2.124333 2 Cl s 50 1.935520 1 Ce dxx
92 -1.682272 1 Ce fxxx 9 1.639787 1 Ce s
Vector 85 Occ=0.000000D+00 E= 1.282517D+00
MO Center= -3.2D-01, -1.3D-04, 1.6D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -6.574120 1 Ce gxxxy 51 6.451971 1 Ce dxy
110 -4.322270 1 Ce gxyzz 108 -4.298609 1 Ce gxyyy
57 1.257880 1 Ce dxy 45 -1.092406 1 Ce dxy
27 -0.901174 1 Ce py 33 -0.518531 1 Ce dxy
98 0.495254 1 Ce fyyy 100 0.492035 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.449842D+00
MO Center= 3.2D-01, -1.0D-05, -2.3D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.408667 2 Cl s 26 -5.426806 1 Ce px
9 3.164852 1 Ce s 95 3.112816 1 Ce fxyy
97 3.107095 1 Ce fxzz 102 -2.850619 1 Ce gxxxx
50 2.694433 1 Ce dxx 23 -2.612499 1 Ce px
92 2.495722 1 Ce fxxx 114 2.359204 1 Ce gyyzz
Vector 87 Occ=0.000000D+00 E= 1.646733D+00
MO Center= 1.8D+00, -4.6D-06, -8.4D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.992991 2 Cl s 26 4.447230 1 Ce px
148 -4.200401 2 Cl dxx 151 -3.864386 2 Cl dyy
153 -3.864652 2 Cl dzz 23 3.322750 1 Ce px
95 -3.197377 1 Ce fxyy 97 -3.187636 1 Ce fxzz
82 -2.339900 1 Ce fxxx 92 -2.337120 1 Ce fxxx
Vector 88 Occ=0.000000D+00 E= 1.686628D+00
MO Center= -5.5D-01, -6.7D-07, 8.1D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.118441 1 Ce pz 25 11.212093 1 Ce pz
94 -10.284558 1 Ce fxxz 99 -10.282776 1 Ce fyyz
101 -10.285996 1 Ce fzzz 84 -7.382801 1 Ce fxxz
89 -7.375632 1 Ce fyyz 91 -7.371816 1 Ce fzzz
19 -2.078610 1 Ce pz 74 -1.160215 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.690014D+00
MO Center= -5.5D-01, -2.6D-06, -3.9D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.050867 1 Ce py 24 11.147054 1 Ce py
93 -10.260094 1 Ce fxxy 98 -10.243529 1 Ce fyyy
100 -10.229471 1 Ce fyzz 90 -7.341886 1 Ce fyzz
83 -7.295133 1 Ce fxxy 88 -7.322869 1 Ce fyyy
18 -2.056347 1 Ce py 73 -1.164848 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.753859D+00
MO Center= -7.0D-01, -3.5D-06, 2.1D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.271694 1 Ce px 92 -11.672638 1 Ce fxxx
95 -10.953279 1 Ce fxyy 97 -10.922831 1 Ce fxzz
23 9.583180 1 Ce px 87 -6.874376 1 Ce fxzz
82 -6.812464 1 Ce fxxx 85 -6.804577 1 Ce fxyy
9 3.166497 1 Ce s 122 -1.910710 2 Cl s
Vector 91 Occ=0.000000D+00 E= 1.958107D+00
MO Center= -5.4D-01, -5.2D-06, -4.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.937334 1 Ce fyyz 99 -1.340597 1 Ce fyyz
91 -1.127298 1 Ce fzzz 69 -0.987460 1 Ce fyyz
79 -0.942214 1 Ce fyyz 101 0.567033 1 Ce fzzz
84 0.420213 1 Ce fxxz 71 0.368810 1 Ce fzzz
81 0.348306 1 Ce fzzz 94 -0.209197 1 Ce fxxz
Vector 92 Occ=0.000000D+00 E= 1.960866D+00
MO Center= -5.4D-01, -2.8D-07, -9.3D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.017508 1 Ce fyzz 100 -1.467800 1 Ce fyzz
70 -1.079222 1 Ce fyzz 88 -1.040477 1 Ce fyyy
80 -1.022784 1 Ce fyzz 98 0.422131 1 Ce fyyy
68 0.348394 1 Ce fyyy 78 0.322489 1 Ce fyyy
83 -0.111370 1 Ce fxxy 27 0.068996 1 Ce py
Vector 93 Occ=0.000000D+00 E= 1.963783D+00
MO Center= -5.0D-01, -1.4D-05, -2.4D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.540324 1 Ce fxyy 87 -2.388584 1 Ce fxzz
97 1.302536 1 Ce fxzz 95 -0.977813 1 Ce fxyy
65 -0.868053 1 Ce fxyy 67 0.869637 1 Ce fxzz
77 0.827607 1 Ce fxzz 75 -0.804168 1 Ce fxyy
26 -0.273266 1 Ce px 92 0.153170 1 Ce fxxx
Vector 94 Occ=0.000000D+00 E= 1.973964D+00
MO Center= -5.0D-01, -1.3D-05, -2.6D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.934824 1 Ce fxyz 96 -2.280181 1 Ce fxyz
66 -1.727892 1 Ce fxyz 76 -1.644953 1 Ce fxyz
146 0.236935 2 Cl dyz 106 0.076415 1 Ce gxxyz
152 -0.048165 2 Cl dyz
Vector 95 Occ=0.000000D+00 E= 2.020096D+00
MO Center= -4.4D-01, 1.8D-05, -1.6D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.239554 1 Ce fxxy 93 -1.360987 1 Ce fxxy
63 -1.029777 1 Ce fxxy 73 -0.946283 1 Ce fxxy
98 0.791239 1 Ce fyyy 88 -0.744053 1 Ce fyyy
100 0.740203 1 Ce fyzz 27 -0.733776 1 Ce py
90 -0.640555 1 Ce fyzz 108 0.390494 1 Ce gxyyy
Vector 96 Occ=0.000000D+00 E= 2.023905D+00
MO Center= -4.3D-01, 6.7D-06, 3.8D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.151821 1 Ce fxxz 94 -1.409203 1 Ce fxxz
89 -1.139079 1 Ce fyyz 64 -1.053035 1 Ce fxxz
74 -0.975145 1 Ce fxxz 99 0.865390 1 Ce fyyz
101 0.628184 1 Ce fzzz 91 -0.618512 1 Ce fzzz
28 -0.599593 1 Ce pz 69 0.415503 1 Ce fyyz
Vector 97 Occ=0.000000D+00 E= 2.150206D+00
MO Center= -3.5D-01, -2.1D-05, -5.8D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.284741 1 Ce px 122 -4.563932 2 Cl s
95 -3.953474 1 Ce fxyy 97 -3.945767 1 Ce fxzz
23 -2.146304 1 Ce px 85 2.026630 1 Ce fxyy
87 2.011146 1 Ce fxzz 56 1.926365 1 Ce dxx
139 1.380980 2 Cl px 82 -1.337117 1 Ce fxxx
Vector 98 Occ=0.000000D+00 E= 2.199381D+00
MO Center= 2.0D+00, -1.3D-06, -8.8D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.110150 2 Cl pz 135 1.970144 2 Cl pz
28 -1.396597 1 Ce pz 141 1.227926 2 Cl pz
94 0.972920 1 Ce fxxz 125 -0.779054 2 Cl pz
99 0.688973 1 Ce fyyz 101 0.691087 1 Ce fzzz
132 -0.584132 2 Cl pz 104 0.563599 1 Ce gxxxz
Vector 99 Occ=0.000000D+00 E= 2.199538D+00
MO Center= 2.0D+00, -1.6D-06, 1.1D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.110276 2 Cl py 134 1.970330 2 Cl py
27 -1.386550 1 Ce py 140 1.228090 2 Cl py
93 0.965765 1 Ce fxxy 124 -0.779141 2 Cl py
98 0.683528 1 Ce fyyy 100 0.686636 1 Ce fyzz
131 -0.584037 2 Cl py 103 0.559340 1 Ce gxxxy
Vector 100 Occ=0.000000D+00 E= 2.276693D+00
MO Center= -1.7D-02, 8.6D-06, 1.7D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.730539 1 Ce gxxyy 107 -3.696489 1 Ce gxxzz
8 3.649313 1 Ce s 114 -3.606057 1 Ce gyyzz
9 -2.912388 1 Ce s 53 2.145716 1 Ce dyy
55 2.101776 1 Ce dzz 50 1.912958 1 Ce dxx
47 -1.870855 1 Ce dyy 49 -1.855429 1 Ce dzz
Vector 101 Occ=0.000000D+00 E= 2.307532D+00
MO Center= 2.0D+00, 8.7D-07, 2.7D-06, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.952483 2 Cl dyy 147 -0.951525 2 Cl dzz
151 -0.614722 2 Cl dyy 153 0.608413 2 Cl dzz
85 -0.357255 1 Ce fxyy 87 0.341934 1 Ce fxzz
97 -0.315513 1 Ce fxzz 95 0.285856 1 Ce fxyy
107 -0.282597 1 Ce gxxzz 105 0.227442 1 Ce gxxyy
Vector 102 Occ=0.000000D+00 E= 2.307745D+00
MO Center= 1.9D+00, 7.0D-07, 4.0D-08, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.902993 2 Cl dyz 152 -1.222940 2 Cl dyz
86 -0.722276 1 Ce fxyz 96 0.611676 1 Ce fxyz
106 0.509745 1 Ce gxxyz 66 0.218640 1 Ce fxyz
76 0.192494 1 Ce fxyz 113 -0.156584 1 Ce gyyyz
115 -0.155968 1 Ce gyzzz 60 0.115208 1 Ce dyz
Vector 103 Occ=0.000000D+00 E= 2.470220D+00
MO Center= 1.6D+00, -1.4D-04, -1.5D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.745181 1 Ce px 122 -2.471486 2 Cl s
92 -2.140732 1 Ce fxxx 85 -1.761208 1 Ce fxyy
87 -1.753683 1 Ce fxzz 23 1.721935 1 Ce px
136 -1.654653 2 Cl px 9 -1.624602 1 Ce s
8 1.328179 1 Ce s 102 -1.283117 1 Ce gxxxx
Vector 104 Occ=0.000000D+00 E= 2.474004D+00
MO Center= 1.8D+00, 2.9D-07, 1.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.895546 2 Cl dxz 150 -1.632079 2 Cl dxz
104 -1.037826 1 Ce gxxxz 28 -0.839079 1 Ce pz
94 -0.817025 1 Ce fxxz 84 0.717299 1 Ce fxxz
99 0.560876 1 Ce fyyz 101 0.557956 1 Ce fzzz
58 -0.455819 1 Ce dxz 25 0.417522 1 Ce pz
Vector 105 Occ=0.000000D+00 E= 2.474300D+00
MO Center= 1.8D+00, 1.4D-04, 3.3D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.895425 2 Cl dxy 149 -1.632221 2 Cl dxy
103 -1.027272 1 Ce gxxxy 27 -0.852687 1 Ce py
93 -0.810361 1 Ce fxxy 83 0.724508 1 Ce fxxy
98 0.568158 1 Ce fyyy 100 0.565607 1 Ce fyzz
57 -0.457858 1 Ce dxy 24 0.409567 1 Ce py
Vector 106 Occ=0.000000D+00 E= 2.897339D+00
MO Center= 1.4D+00, 6.2D-07, -7.0D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -3.351199 2 Cl s 26 3.262870 1 Ce px
102 2.767504 1 Ce gxxxx 136 2.337904 2 Cl px
50 -1.967393 1 Ce dxx 95 -1.913466 1 Ce fxyy
97 -1.910863 1 Ce fxzz 121 1.781031 2 Cl s
133 -1.595901 2 Cl px 56 1.534043 1 Ce dxx
Vector 107 Occ=0.000000D+00 E= 3.750704D+00
MO Center= -5.4D-01, -2.7D-04, 1.7D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.196591 1 Ce dzz 53 6.123820 1 Ce dyy
116 3.673575 1 Ce gzzzz 105 -3.645608 1 Ce gxxyy
107 3.625106 1 Ce gxxzz 112 -3.628281 1 Ce gyyyy
49 3.340087 1 Ce dzz 47 -3.300208 1 Ce dyy
43 -0.937942 1 Ce dzz 41 0.926645 1 Ce dyy
Vector 108 Occ=0.000000D+00 E= 3.756307D+00
MO Center= -5.9D-01, -1.1D-03, -1.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.109033 1 Ce pz 84 -14.237065 1 Ce fxxz
89 -14.236872 1 Ce fyyz 91 -14.240107 1 Ce fzzz
28 11.459086 1 Ce pz 22 8.748131 1 Ce pz
94 -7.972732 1 Ce fxxz 99 -7.972929 1 Ce fyyz
101 -7.972115 1 Ce fzzz 19 -5.329181 1 Ce pz
Vector 109 Occ=0.000000D+00 E= 3.760020D+00
MO Center= -6.1D-01, 7.1D-05, -1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 17.810930 1 Ce py 83 -13.267808 1 Ce fxxy
88 -13.260255 1 Ce fyyy 90 -13.254855 1 Ce fyzz
27 10.686494 1 Ce py 21 8.117900 1 Ce py
93 -7.433218 1 Ce fxxy 98 -7.437795 1 Ce fyyy
100 -7.438197 1 Ce fyzz 18 -4.968106 1 Ce py
Vector 110 Occ=0.000000D+00 E= 3.760196D+00
MO Center= -5.5D-01, 1.3D-03, 1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 11.534401 1 Ce dyz 106 -6.813060 1 Ce gxxyz
113 -6.837422 1 Ce gyyyz 115 -6.832575 1 Ce gyzzz
24 -6.723121 1 Ce py 48 -6.217577 1 Ce dyz
83 5.008580 1 Ce fxxy 88 5.005631 1 Ce fyyy
90 5.003599 1 Ce fyzz 27 -4.034775 1 Ce py
Vector 111 Occ=0.000000D+00 E= 3.782439D+00
MO Center= -4.7D-01, -7.3D-04, -3.9D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.398288 1 Ce dxy 103 -7.470077 1 Ce gxxxy
108 -7.377022 1 Ce gxyyy 110 -7.380063 1 Ce gxyzz
45 -6.620882 1 Ce dxy 24 -2.882164 1 Ce py
83 2.201479 1 Ce fxxy 88 2.188871 1 Ce fyyy
90 2.190084 1 Ce fyzz 27 -1.891452 1 Ce py
Vector 112 Occ=0.000000D+00 E= 3.791586D+00
MO Center= -4.9D-01, -1.8D-05, -3.0D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.469891 1 Ce dxz 104 -7.507142 1 Ce gxxxz
109 -7.420853 1 Ce gxyyz 111 -7.418376 1 Ce gxzzz
46 -6.665604 1 Ce dxz 25 -2.066613 1 Ce pz
40 1.862291 1 Ce dxz 84 1.590450 1 Ce fxxz
89 1.579988 1 Ce fyyz 91 1.580710 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 3.798197D+00
MO Center= -3.8D-01, 7.3D-04, 1.4D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.603005 1 Ce px 82 -14.384296 1 Ce fxxx
85 -14.269578 1 Ce fxyy 87 -14.256822 1 Ce fxzz
26 13.698952 1 Ce px 95 -9.117632 1 Ce fxyy
97 -9.123148 1 Ce fxzz 20 8.697891 1 Ce px
92 -8.621627 1 Ce fxxx 17 -5.341395 1 Ce px
Vector 114 Occ=0.000000D+00 E= 3.956735D+00
MO Center= -5.7D-01, -1.1D-05, 2.6D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 8.094345 1 Ce dxx 102 -5.560567 1 Ce gxxxx
26 4.656625 1 Ce px 114 4.519782 1 Ce gyyzz
44 -4.228367 1 Ce dxx 53 -4.027087 1 Ce dyy
55 -3.952271 1 Ce dzz 23 3.852805 1 Ce px
92 -3.566713 1 Ce fxxx 85 -3.102581 1 Ce fxyy
Vector 115 Occ=0.000000D+00 E= 4.413851D+00
MO Center= 1.9D+00, 5.6D-07, 1.2D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.736383 2 Cl s 121 7.122739 2 Cl s
151 -4.000974 2 Cl dyy 153 -4.001005 2 Cl dzz
148 -3.924926 2 Cl dxx 120 -3.626494 2 Cl s
142 -3.207933 2 Cl dxx 145 -3.188445 2 Cl dyy
147 -3.188427 2 Cl dzz 26 -2.879302 1 Ce px
Vector 116 Occ=0.000000D+00 E= 6.364216D+00
MO Center= -5.4D-01, 7.4D-06, -1.4D-05, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.170485 1 Ce fyyz 69 -2.086554 1 Ce fyyz
89 -2.015459 1 Ce fyyz 81 -1.422675 1 Ce fzzz
74 0.970269 1 Ce fxxz 71 0.909462 1 Ce fzzz
91 0.797521 1 Ce fzzz 84 -0.697200 1 Ce fxxz
64 -0.638325 1 Ce fxxz 99 0.535804 1 Ce fyyz
Vector 117 Occ=0.000000D+00 E= 6.400529D+00
MO Center= -5.4D-01, -1.3D-05, 3.8D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.472559 1 Ce fxxy 63 -2.252507 1 Ce fxxy
83 -2.233225 1 Ce fxxy 78 -1.303898 1 Ce fyyy
68 0.836475 1 Ce fyyy 88 0.789749 1 Ce fyyy
93 0.712636 1 Ce fxxy 98 -0.387254 1 Ce fyyy
80 0.373172 1 Ce fyzz 70 -0.258573 1 Ce fyzz
Vector 118 Occ=0.000000D+00 E= 6.424213D+00
MO Center= -5.4D-01, -1.9D-06, -3.0D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.832001 1 Ce fxyz 66 -3.817674 1 Ce fxyz
86 -3.576314 1 Ce fxyz 96 1.104148 1 Ce fxyz
152 -0.050789 2 Cl dyz
Vector 119 Occ=0.000000D+00 E= 6.445794D+00
MO Center= -5.4D-01, -3.1D-05, 2.1D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.048207 1 Ce fxzz 75 2.777815 1 Ce fxyy
67 2.005333 1 Ce fxzz 87 1.981023 1 Ce fxzz
65 -1.787944 1 Ce fxyy 85 -1.589823 1 Ce fxyy
97 -0.644155 1 Ce fxzz 95 0.457262 1 Ce fxyy
23 -0.152757 1 Ce px 72 0.151303 1 Ce fxxx
Vector 120 Occ=0.000000D+00 E= 6.451974D+00
MO Center= -5.4D-01, 2.1D-05, 3.8D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.648961 1 Ce fyzz 70 -2.391099 1 Ce fyzz
90 -2.311551 1 Ce fyzz 73 -1.337036 1 Ce fxxy
63 0.846763 1 Ce fxxy 78 -0.812797 1 Ce fyyy
83 0.771971 1 Ce fxxy 100 0.712120 1 Ce fyzz
68 0.516261 1 Ce fyyy 88 0.414194 1 Ce fyyy
Vector 121 Occ=0.000000D+00 E= 6.458709D+00
MO Center= -5.4D-01, -1.6D-06, -5.3D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.557000 1 Ce fxxz 64 -2.321666 1 Ce fxxz
84 -2.327933 1 Ce fxxz 79 -1.876785 1 Ce fyyz
69 1.206387 1 Ce fyyz 89 1.091121 1 Ce fyyz
94 0.721325 1 Ce fxxz 81 -0.609124 1 Ce fzzz
99 -0.502009 1 Ce fyyz 71 0.372506 1 Ce fzzz
Vector 122 Occ=0.000000D+00 E= 6.569395D+00
MO Center= -5.4D-01, 2.5D-05, 5.9D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.452124 1 Ce fxyy 26 2.299850 1 Ce px
77 -2.015993 1 Ce fxzz 122 -1.910390 2 Cl s
85 1.857534 1 Ce fxyy 95 -1.642049 1 Ce fxyy
72 1.622966 1 Ce fxxx 65 1.601794 1 Ce fxyy
87 1.590995 1 Ce fxzz 97 -1.559934 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.312366D+00
MO Center= -5.4D-01, -9.1D-06, 2.9D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.219829 1 Ce gxxyy 107 -3.231710 1 Ce gxxzz
8 3.043814 1 Ce s 44 -3.043510 1 Ce dxx
114 -2.983975 1 Ce gyyzz 49 -2.886327 1 Ce dzz
47 -2.864164 1 Ce dyy 50 2.595097 1 Ce dxx
5 2.559927 1 Ce s 4 -2.423169 1 Ce s
Vector 124 Occ=0.000000D+00 E= 7.983174D+00
MO Center= -5.4D-01, -1.5D-06, -1.2D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.680312 1 Ce pz 25 17.444721 1 Ce pz
84 -15.793929 1 Ce fxxz 89 -15.797195 1 Ce fyyz
91 -15.802384 1 Ce fzzz 19 -11.943048 1 Ce pz
28 7.639982 1 Ce pz 74 -6.743003 1 Ce fxxz
79 -6.738481 1 Ce fyyz 81 -6.729116 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 7.986683D+00
MO Center= -5.4D-01, 3.3D-06, -5.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.733022 1 Ce py 24 17.473504 1 Ce py
83 -15.829010 1 Ce fxxy 88 -15.826415 1 Ce fyyy
90 -15.826028 1 Ce fyzz 18 -11.922781 1 Ce py
27 7.651836 1 Ce py 73 -6.763298 1 Ce fxxy
78 -6.766961 1 Ce fyyy 80 -6.774993 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.019950D+00
MO Center= -5.3D-01, 5.9D-06, 9.3D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.910137 1 Ce px 23 17.589960 1 Ce px
82 -16.270072 1 Ce fxxx 85 -16.185958 1 Ce fxyy
87 -16.181020 1 Ce fxzz 17 -12.138688 1 Ce px
26 9.535628 1 Ce px 75 -6.846256 1 Ce fxyy
77 -6.860725 1 Ce fxzz 72 -6.776667 1 Ce fxxx
Vector 127 Occ=0.000000D+00 E= 1.053800D+01
MO Center= -5.4D-01, -5.3D-06, -2.9D-06, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.407108 1 Ce dzz 53 4.144857 1 Ce dyy
49 3.746396 1 Ce dzz 43 -3.614208 1 Ce dzz
47 -3.558260 1 Ce dyy 41 3.423875 1 Ce dyy
105 -2.461573 1 Ce gxxyy 116 2.441194 1 Ce gzzzz
112 -2.300668 1 Ce gyyyy 107 2.271189 1 Ce gxxzz
Vector 128 Occ=0.000000D+00 E= 1.053977D+01
MO Center= -5.4D-01, -3.0D-06, -1.6D-05, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.563309 1 Ce dyz 48 -7.311616 1 Ce dyz
42 7.045990 1 Ce dyz 106 -4.744780 1 Ce gxxyz
113 -4.749831 1 Ce gyyyz 115 -4.745339 1 Ce gyzzz
36 -3.504943 1 Ce dyz 60 0.404585 1 Ce dyz
51 -0.034110 1 Ce dxy 45 0.028836 1 Ce dxy
Vector 129 Occ=0.000000D+00 E= 1.055646D+01
MO Center= -5.4D-01, 4.6D-06, 2.9D-06, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.737476 1 Ce dxz 46 -7.387992 1 Ce dxz
40 7.073704 1 Ce dxz 104 -4.902474 1 Ce gxxxz
109 -4.871664 1 Ce gxyyz 111 -4.868367 1 Ce gxzzz
34 -3.509454 1 Ce dxz 58 0.474270 1 Ce dxz
28 -0.082310 1 Ce pz 132 -0.071363 2 Cl pz
Vector 130 Occ=0.000000D+00 E= 1.056673D+01
MO Center= -5.4D-01, 2.7D-06, 1.6D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.741360 1 Ce dxy 45 -7.393068 1 Ce dxy
39 7.075314 1 Ce dxy 103 -4.907233 1 Ce gxxxy
108 -4.869577 1 Ce gxyyy 110 -4.871525 1 Ce gxyzz
33 -3.508098 1 Ce dxy 57 0.474874 1 Ce dxy
21 -0.121845 1 Ce py 27 -0.102500 1 Ce py
Vector 131 Occ=0.000000D+00 E= 1.068995D+01
MO Center= -5.4D-01, 2.5D-06, -2.0D-06, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.688007 1 Ce dxx 44 -4.654662 1 Ce dxx
38 4.197769 1 Ce dxx 102 -3.481121 1 Ce gxxxx
114 3.027973 1 Ce gyyzz 53 -3.012741 1 Ce dyy
55 -2.587605 1 Ce dzz 47 2.305406 1 Ce dyy
41 -2.229459 1 Ce dyy 32 -2.062979 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.426416D+01
MO Center= 2.0D+00, -1.6D-09, -3.4D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.902511 2 Cl s 122 4.243619 2 Cl s
119 -3.152292 2 Cl s 142 -2.539288 2 Cl dxx
145 -2.533901 2 Cl dyy 147 -2.533897 2 Cl dzz
151 -1.823510 2 Cl dyy 153 -1.823510 2 Cl dzz
148 -1.803770 2 Cl dxx 120 1.422320 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.696201D+01
MO Center= -5.4D-01, 4.7D-09, -2.1D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.384880 1 Ce pz 74 -16.207151 1 Ce fxxz
79 -16.203619 1 Ce fyyz 81 -16.203725 1 Ce fzzz
25 12.298030 1 Ce pz 84 -12.229271 1 Ce fxxz
89 -12.231693 1 Ce fyyz 91 -12.231361 1 Ce fzzz
19 10.029092 1 Ce pz 16 8.625696 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.698186D+01
MO Center= -5.4D-01, -2.5D-06, 9.1D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.340107 1 Ce py 73 -16.192580 1 Ce fxxy
78 -16.189881 1 Ce fyyy 80 -16.194130 1 Ce fyzz
24 12.270419 1 Ce py 83 -12.203862 1 Ce fxxy
88 -12.205532 1 Ce fyyy 90 -12.202892 1 Ce fyzz
18 10.050767 1 Ce py 15 8.622695 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.701301D+01
MO Center= -5.4D-01, 2.3D-06, 2.0D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.645363 1 Ce px 72 -16.294700 1 Ce fxxx
75 -16.307474 1 Ce fxyy 77 -16.312495 1 Ce fxzz
82 -12.565616 1 Ce fxxx 85 -12.536321 1 Ce fxyy
87 -12.533021 1 Ce fxzz 23 12.429077 1 Ce px
17 9.891505 1 Ce px 14 8.649051 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.463791D+01
MO Center= -5.3D-01, 3.3D-07, 2.0D-07, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.975736 1 Ce s 4 -24.665304 1 Ce s
32 -12.808137 1 Ce dxx 35 -12.786948 1 Ce dyy
37 -12.789013 1 Ce dzz 3 12.288793 1 Ce s
2 -4.673910 1 Ce s 6 4.466971 1 Ce s
7 2.729118 1 Ce s 44 -2.122492 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.583032D+01
MO Center= 2.0D+00, 1.5D-09, 4.2D-08, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.441561 2 Cl pz 125 3.406176 2 Cl pz
135 -2.416383 2 Cl pz 138 1.258759 2 Cl pz
141 -0.606753 2 Cl pz 28 0.479143 1 Ce pz
94 -0.297275 1 Ce fxxz 132 0.294912 2 Cl pz
99 -0.232065 1 Ce fyyz 101 -0.232053 1 Ce fzzz
Vector 138 Occ=0.000000D+00 E= 2.583055D+01
MO Center= 2.0D+00, 2.3D-08, 1.9D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.441561 2 Cl py 124 3.406177 2 Cl py
134 -2.416383 2 Cl py 137 1.258755 2 Cl py
140 -0.606748 2 Cl py 27 0.479212 1 Ce py
93 -0.297342 1 Ce fxxy 131 0.294900 2 Cl py
98 -0.232114 1 Ce fyyy 100 -0.232133 1 Ce fyzz
Vector 139 Occ=0.000000D+00 E= 2.684839D+01
MO Center= 2.0D+00, 1.4D-08, 1.5D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.530804 2 Cl px 126 3.533744 2 Cl px
133 -2.689774 2 Cl px 136 1.748079 2 Cl px
5 -1.149428 1 Ce s 102 0.969021 1 Ce gxxxx
50 -0.911896 1 Ce dxx 4 0.851488 1 Ce s
121 0.588508 2 Cl s 26 0.548827 1 Ce px
Vector 140 Occ=0.000000D+00 E= 6.301453D+01
MO Center= -5.4D-01, 1.3D-09, -4.9D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.791126 1 Ce pz 16 7.741674 1 Ce pz
19 7.673976 1 Ce pz 74 -7.218303 1 Ce fxxz
79 -7.218380 1 Ce fyyz 81 -7.218057 1 Ce fzzz
25 4.548572 1 Ce pz 84 -4.489192 1 Ce fxxz
89 -4.488907 1 Ce fyyz 91 -4.489029 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.302450D+01
MO Center= -5.4D-01, -1.9D-07, -1.0D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.790732 1 Ce py 15 7.748223 1 Ce py
18 7.672897 1 Ce py 73 -7.217234 1 Ce fxxy
78 -7.217228 1 Ce fyyy 80 -7.217730 1 Ce fyzz
24 4.548481 1 Ce py 83 -4.489200 1 Ce fxxy
88 -4.488911 1 Ce fyyy 90 -4.488583 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.304225D+01
MO Center= -5.4D-01, 1.6D-07, 4.4D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.908922 1 Ce px 14 7.771605 1 Ce px
17 7.633400 1 Ce px 72 -7.266921 1 Ce fxxx
75 -7.271444 1 Ce fxyy 77 -7.271859 1 Ce fxzz
82 -4.625010 1 Ce fxxx 23 4.601627 1 Ce px
85 -4.614769 1 Ce fxyy 87 -4.614446 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.702693D+01
MO Center= -5.4D-01, 2.4D-08, 4.2D-08, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.307413 1 Ce s 4 -33.970881 1 Ce s
3 24.269000 1 Ce s 32 -12.940298 1 Ce dxx
35 -12.932268 1 Ce dyy 37 -12.932595 1 Ce dzz
2 -11.007216 1 Ce s 6 3.099163 1 Ce s
7 2.637328 1 Ce s 8 -2.283620 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.341854D+02
MO Center= -5.4D-01, -5.9D-09, -2.9D-08, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.986239 1 Ce s 5 9.629657 1 Ce s
4 -9.258599 1 Ce s 2 -6.667752 1 Ce s
32 -2.892801 1 Ce dxx 35 -2.891479 1 Ce dyy
37 -2.891510 1 Ce dzz 1 1.210249 1 Ce s
8 -0.841142 1 Ce s 7 0.456841 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.664762D+02
MO Center= -5.4D-01, -2.8D-10, 1.1D-07, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.787920 1 Ce pz 64 25.914909 1 Ce fxxz
69 25.914777 1 Ce fyyz 71 25.914735 1 Ce fzzz
19 -21.865554 1 Ce pz 74 15.388417 1 Ce fxxz
79 15.388716 1 Ce fyyz 81 15.388770 1 Ce fzzz
22 -10.449970 1 Ce pz 84 4.043712 1 Ce fxxz
Vector 146 Occ=0.000000D+00 E= 1.664867D+02
MO Center= -5.4D-01, -6.4D-09, -2.2D-10, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.786861 1 Ce py 63 25.914281 1 Ce fxxy
68 25.914243 1 Ce fyyy 70 25.914344 1 Ce fyzz
18 -21.866139 1 Ce py 73 15.389413 1 Ce fxxy
78 15.389600 1 Ce fyyy 80 15.389449 1 Ce fyzz
21 -10.451300 1 Ce py 83 4.044330 1 Ce fxxy
Vector 147 Occ=0.000000D+00 E= 1.665335D+02
MO Center= -5.4D-01, 6.8D-09, -8.5D-08, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.775768 1 Ce px 62 25.916462 1 Ce fxxx
65 25.915587 1 Ce fxyy 67 25.915780 1 Ce fxzz
17 -21.847903 1 Ce px 72 15.422830 1 Ce fxxx
75 15.425958 1 Ce fxyy 77 15.425697 1 Ce fxzz
20 -10.524849 1 Ce px 82 4.127554 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.212676D+02
MO Center= 2.0D+00, -7.2D-12, 2.2D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978338 2 Cl s 119 -1.762642 2 Cl s
117 -1.555301 2 Cl s 121 1.117978 2 Cl s
122 0.971157 2 Cl s 120 0.788221 2 Cl s
142 -0.610383 2 Cl dxx 145 -0.609424 2 Cl dyy
147 -0.609424 2 Cl dzz 151 -0.413589 2 Cl dyy
Vector 149 Occ=0.000000D+00 E= 2.546708D+02
MO Center= -5.4D-01, 1.4D-08, 1.5D-08, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.313043 1 Ce s 3 22.821034 1 Ce s
4 -21.709917 1 Ce s 2 -12.510740 1 Ce s
32 -7.253967 1 Ce dxx 35 -7.249938 1 Ce dyy
37 -7.249993 1 Ce dzz 8 -1.769018 1 Ce s
7 1.257952 1 Ce s 50 0.996944 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.634343D+02
MO Center= -5.4D-01, 2.0D-09, 5.9D-10, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.764765 1 Ce s 5 19.078383 1 Ce s
4 -18.168708 1 Ce s 2 -17.883617 1 Ce s
32 -5.685349 1 Ce dxx 35 -5.682239 1 Ce dyy
37 -5.682231 1 Ce dzz 1 1.917558 1 Ce s
8 -1.741544 1 Ce s 50 0.918124 1 Ce dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027700D+02
MO Center= 2.0D+00, -2.3D-11, -4.9D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653968 2 Cl s 117 0.411438 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.132690D+01
MO Center= -5.4D-01, -4.2D-07, -5.1D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.113311 1 Ce s 4 1.035931 1 Ce s
3 -0.594382 1 Ce s 2 0.213195 1 Ce s
6 -0.209324 1 Ce s 7 -0.120499 1 Ce s
8 0.057433 1 Ce s 38 -0.038828 1 Ce dxx
43 -0.038680 1 Ce dzz 41 -0.037154 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.913111D+00
MO Center= 2.0D+00, -1.4D-08, -3.3D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.615994 2 Cl s 119 0.498254 2 Cl s
118 -0.327489 2 Cl s 117 -0.121963 2 Cl s
121 0.025103 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.255823D+00
MO Center= -5.4D-01, -1.9D-07, -3.5D-05, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.634492 1 Ce pz 13 0.315477 1 Ce pz
19 -0.150757 1 Ce pz 14 -0.027007 1 Ce px
Vector 5 Occ=1.000000D+00 E=-8.253546D+00
MO Center= -5.4D-01, -1.9D-06, 3.6D-05, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.633631 1 Ce px 11 0.315392 1 Ce px
17 -0.152483 1 Ce px 16 0.027038 1 Ce pz
Vector 6 Occ=1.000000D+00 E=-8.230255D+00
MO Center= -5.4D-01, 2.1D-06, -7.3D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.634939 1 Ce py 12 0.315703 1 Ce py
18 -0.150714 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.634282D+00
MO Center= 2.0D+00, 9.0D-08, 1.1D-07, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238793 2 Cl px 126 0.335749 2 Cl px
133 0.045024 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.633600D+00
MO Center= 2.0D+00, -7.8D-08, -1.8D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238710 2 Cl py 127 0.335663 2 Cl py
134 0.045380 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.633580D+00
MO Center= 2.0D+00, -5.6D-10, -8.7D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238701 2 Cl pz 128 0.335660 2 Cl pz
135 0.045396 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-4.375919D+00
MO Center= -5.4D-01, -1.2D-06, 7.8D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.963646 1 Ce dxz 40 0.677922 1 Ce dxz
46 0.278368 1 Ce dxz
Vector 11 Occ=1.000000D+00 E=-4.356115D+00
MO Center= -5.4D-01, 1.5D-06, -6.7D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963241 1 Ce dyz 42 0.676535 1 Ce dyz
48 0.280573 1 Ce dyz
Vector 12 Occ=1.000000D+00 E=-4.347523D+00
MO Center= -5.4D-01, 1.2D-07, 1.5D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.546779 1 Ce dxx 38 0.383226 1 Ce dxx
37 -0.366202 1 Ce dzz 43 -0.257226 1 Ce dzz
35 -0.178321 1 Ce dyy 44 0.158217 1 Ce dxx
41 -0.125622 1 Ce dyy 49 -0.107219 1 Ce dzz
47 -0.051879 1 Ce dyy
Vector 13 Occ=1.000000D+00 E=-4.340183D+00
MO Center= -5.4D-01, -3.2D-06, 8.1D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.963674 1 Ce dxy 39 0.676624 1 Ce dxy
45 0.279196 1 Ce dxy
Vector 14 Occ=1.000000D+00 E=-4.331987D+00
MO Center= -5.4D-01, 3.6D-06, -1.5D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.526585 1 Ce dyy 37 -0.418310 1 Ce dzz
41 0.369093 1 Ce dyy 43 -0.293308 1 Ce dzz
47 0.153469 1 Ce dyy 49 -0.123092 1 Ce dzz
32 -0.108758 1 Ce dxx 38 -0.076509 1 Ce dxx
44 -0.031764 1 Ce dxx
Vector 15 Occ=1.000000D+00 E=-1.775230D+00
MO Center= -5.3D-01, 7.1D-06, 8.2D-06, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.776099 1 Ce s 4 -0.574161 1 Ce s
8 -0.364419 1 Ce s 3 0.297365 1 Ce s
49 -0.196907 1 Ce dzz 44 -0.193199 1 Ce dxx
47 -0.191362 1 Ce dyy 55 -0.167659 1 Ce dzz
50 -0.162365 1 Ce dxx 53 -0.162673 1 Ce dyy
Vector 16 Occ=1.000000D+00 E=-1.088261D+00
MO Center= 1.9D-01, 7.1D-06, 2.2D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.505801 1 Ce px 20 0.346621 1 Ce px
121 0.345765 2 Cl s 14 0.299395 1 Ce px
120 -0.204573 2 Cl s 122 0.122141 2 Cl s
11 0.118576 1 Ce px 119 -0.106849 2 Cl s
26 0.097306 1 Ce px 136 -0.057973 2 Cl px
Vector 17 Occ=1.000000D+00 E=-1.057451D+00
MO Center= -5.4D-01, 6.5D-06, -3.1D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.627052 1 Ce pz 22 0.424808 1 Ce pz
16 0.371750 1 Ce pz 13 0.147372 1 Ce pz
28 0.082410 1 Ce pz 101 0.051882 1 Ce fzzz
99 0.051133 1 Ce fyyz 94 0.046398 1 Ce fxxz
19 -0.036970 1 Ce pz
Vector 18 Occ=1.000000D+00 E=-1.044234D+00
MO Center= -5.4D-01, -2.5D-06, 2.1D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.624186 1 Ce py 21 0.422223 1 Ce py
15 0.369832 1 Ce py 12 0.146503 1 Ce py
27 0.086438 1 Ce py 100 0.055563 1 Ce fyzz
98 0.052530 1 Ce fyyy 93 0.046000 1 Ce fxxy
18 -0.036517 1 Ce py 90 0.026582 1 Ce fyzz
Vector 19 Occ=1.000000D+00 E=-9.715133D-01
MO Center= 1.2D+00, -4.4D-06, -4.9D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.573165 2 Cl s 23 -0.379725 1 Ce px
120 -0.343731 2 Cl s 122 0.271955 2 Cl s
20 -0.247391 1 Ce px 14 -0.215228 1 Ce px
119 -0.179104 2 Cl s 118 0.091083 2 Cl s
11 -0.085256 1 Ce px 97 -0.074570 1 Ce fxzz
Vector 20 Occ=1.000000D+00 E=-5.217302D-01
MO Center= 1.7D+00, -7.2D-07, -6.5D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.528199 2 Cl px 123 -0.328872 2 Cl px
139 0.286140 2 Cl px 133 0.247007 2 Cl px
23 0.157124 1 Ce px 56 -0.139686 1 Ce dxx
97 0.119507 1 Ce fxzz 26 -0.118490 1 Ce px
95 0.117381 1 Ce fxyy 9 -0.110365 1 Ce s
Vector 21 Occ=1.000000D+00 E=-5.110810D-01
MO Center= 1.8D+00, -5.5D-07, -1.7D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.540703 2 Cl pz 141 0.358481 2 Cl pz
125 -0.328268 2 Cl pz 135 0.243379 2 Cl pz
58 0.146023 1 Ce dxz 52 0.108907 1 Ce dxz
25 -0.091128 1 Ce pz 128 -0.082191 2 Cl pz
94 0.076084 1 Ce fxxz 28 0.069164 1 Ce pz
Vector 22 Occ=1.000000D+00 E=-5.108552D-01
MO Center= 1.8D+00, -9.6D-07, -1.6D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.541651 2 Cl py 140 0.358679 2 Cl py
124 -0.328833 2 Cl py 134 0.243892 2 Cl py
57 0.145165 1 Ce dxy 51 0.103100 1 Ce dxy
24 -0.090466 1 Ce py 127 -0.082335 2 Cl py
93 0.075027 1 Ce fxxy 27 0.068167 1 Ce py
Vector 23 Occ=0.000000D+00 E=-2.348480D-01
MO Center= -9.6D-01, 1.3D-04, 1.9D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.137184 1 Ce s 26 -0.608341 1 Ce px
97 0.289167 1 Ce fxzz 95 0.276171 1 Ce fxyy
92 0.259947 1 Ce fxxx 50 -0.253043 1 Ce dxx
10 0.238403 1 Ce s 8 -0.230976 1 Ce s
56 -0.228485 1 Ce dxx 5 0.226821 1 Ce s
Vector 24 Occ=0.000000D+00 E=-1.846029D-01
MO Center= -5.6D-01, 5.2D-04, 1.0D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.198901 1 Ce dyz 54 0.892979 1 Ce dyz
36 -0.238393 1 Ce dyz 106 -0.143160 1 Ce gxxyz
42 -0.141308 1 Ce dyz 113 -0.137249 1 Ce gyyyz
115 -0.128120 1 Ce gyzzz 48 0.095548 1 Ce dyz
96 -0.066002 1 Ce fxyz 152 0.028463 2 Cl dyz
Vector 25 Occ=0.000000D+00 E=-1.832201D-01
MO Center= -5.6D-01, 4.6D-04, 1.4D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.614465 1 Ce dyy 61 -0.605702 1 Ce dzz
55 -0.445444 1 Ce dzz 53 0.430626 1 Ce dyy
37 0.120824 1 Ce dzz 35 -0.112463 1 Ce dyy
9 -0.093652 1 Ce s 105 -0.078794 1 Ce gxxyy
43 0.071469 1 Ce dzz 116 0.070303 1 Ce gzzzz
Vector 26 Occ=0.000000D+00 E=-1.769686D-01
MO Center= -1.1D+00, -6.6D-04, 8.9D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.986973 1 Ce dxz 52 0.712092 1 Ce dxz
28 -0.629855 1 Ce pz 31 -0.543310 1 Ce pz
25 0.305925 1 Ce pz 99 0.287965 1 Ce fyyz
101 0.288629 1 Ce fzzz 94 0.232936 1 Ce fxxz
141 -0.196743 2 Cl pz 34 -0.194221 1 Ce dxz
Vector 27 Occ=0.000000D+00 E=-1.754046D-01
MO Center= -1.2D+00, 2.3D-05, -1.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.002042 1 Ce dxy 27 -0.768068 1 Ce py
51 0.676858 1 Ce dxy 30 -0.561460 1 Ce py
24 0.390928 1 Ce py 100 0.348652 1 Ce fyzz
98 0.340189 1 Ce fyyy 93 0.285489 1 Ce fxxy
140 -0.188945 2 Cl py 33 -0.181365 1 Ce dxy
Vector 28 Occ=0.000000D+00 E=-1.701334D-01
MO Center= -1.6D+00, -6.1D-04, -7.3D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.034157 1 Ce px 9 0.976481 1 Ce s
129 -0.842749 2 Cl s 26 0.626516 1 Ce px
56 -0.608243 1 Ce dxx 122 0.563799 2 Cl s
23 -0.399628 1 Ce px 50 -0.342694 1 Ce dxx
97 -0.293416 1 Ce fxzz 95 -0.282295 1 Ce fxyy
Vector 29 Occ=0.000000D+00 E=-1.357330D-01
MO Center= -1.5D-01, 1.5D-04, -2.1D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.860432 1 Ce pz 58 0.684288 1 Ce dxz
28 0.577342 1 Ce pz 52 0.495643 1 Ce dxz
25 -0.365390 1 Ce pz 94 -0.348400 1 Ce fxxz
141 -0.264009 2 Cl pz 99 -0.227207 1 Ce fyyz
101 -0.224709 1 Ce fzzz 138 -0.151225 2 Cl pz
Vector 30 Occ=0.000000D+00 E=-1.326832D-01
MO Center= -9.6D-02, 9.2D-05, 5.1D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.823255 1 Ce py 57 0.752824 1 Ce dxy
27 0.609414 1 Ce py 51 0.517092 1 Ce dxy
24 -0.371984 1 Ce py 93 -0.356738 1 Ce fxxy
140 -0.286916 2 Cl py 100 -0.251247 1 Ce fyzz
98 -0.238249 1 Ce fyyy 137 -0.153855 2 Cl py
Vector 31 Occ=0.000000D+00 E=-7.910603D-02
MO Center= 6.7D-01, -7.0D-05, -6.2D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.040947 1 Ce s 10 -2.347584 1 Ce s
29 -0.895523 1 Ce px 56 -0.864370 1 Ce dxx
129 0.535263 2 Cl s 122 0.505695 2 Cl s
50 -0.398560 1 Ce dxx 8 -0.303667 1 Ce s
61 -0.293299 1 Ce dzz 59 -0.287701 1 Ce dyy
Vector 32 Occ=0.000000D+00 E=-6.081055D-02
MO Center= -1.6D+00, 6.4D-06, 1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.393048 1 Ce s 10 -1.970591 1 Ce s
26 -1.162986 1 Ce px 29 1.143926 1 Ce px
59 -1.019818 1 Ce dyy 61 -1.013846 1 Ce dzz
122 -0.965820 2 Cl s 97 0.645173 1 Ce fxzz
95 0.611925 1 Ce fxyy 130 0.550360 2 Cl px
Vector 33 Occ=0.000000D+00 E=-1.210509D-02
MO Center= 2.1D+00, -1.0D-05, 2.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.766127 2 Cl pz 28 -0.788498 1 Ce pz
141 -0.736424 2 Cl pz 31 -0.602926 1 Ce pz
99 0.410620 1 Ce fyyz 101 0.386594 1 Ce fzzz
64 -0.264271 1 Ce fxxz 52 -0.191057 1 Ce dxz
25 0.181498 1 Ce pz 74 -0.174122 1 Ce fxxz
Vector 34 Occ=0.000000D+00 E=-1.155117D-02
MO Center= 1.5D+00, 9.8D-04, -2.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.656204 1 Ce s 129 -2.366243 2 Cl s
130 2.195750 2 Cl px 122 1.588132 2 Cl s
26 -1.509407 1 Ce px 29 1.197542 1 Ce px
92 0.764897 1 Ce fxxx 56 -0.714449 1 Ce dxx
139 -0.675664 2 Cl px 23 0.590598 1 Ce px
Vector 35 Occ=0.000000D+00 E=-1.090944D-02
MO Center= 2.2D+00, -8.7D-04, -8.5D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.800141 2 Cl py 27 -0.963571 1 Ce py
140 -0.752569 2 Cl py 30 -0.593613 1 Ce py
100 0.471861 1 Ce fyzz 98 0.439336 1 Ce fyyy
93 0.294571 1 Ce fxxy 24 0.235892 1 Ce py
51 -0.195598 1 Ce dxy 57 -0.189151 1 Ce dxy
Vector 36 Occ=0.000000D+00 E= 2.124905D-03
MO Center= 8.3D-01, -5.5D-05, -3.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.778690 1 Ce s 129 -4.622834 2 Cl s
29 2.426900 1 Ce px 122 2.027210 2 Cl s
26 -1.087056 1 Ce px 59 -1.074504 1 Ce dyy
61 -1.071600 1 Ce dzz 139 0.706016 2 Cl px
10 0.693661 1 Ce s 92 0.605633 1 Ce fxxx
Vector 37 Occ=0.000000D+00 E= 1.077798D-02
MO Center= -5.2D-01, -5.8D-05, -8.7D-05, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.721359 1 Ce fxyz 96 1.404160 1 Ce fxyz
76 1.251486 1 Ce fxyz 86 1.185157 1 Ce fxyz
152 0.064095 2 Cl dyz
Vector 38 Occ=0.000000D+00 E= 1.215717D-02
MO Center= -2.9D-01, 1.9D-05, -1.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.992399 1 Ce fxxz 94 0.988649 1 Ce fxxz
74 0.725542 1 Ce fxxz 84 0.729062 1 Ce fxxz
69 -0.620251 1 Ce fyyz 28 -0.533743 1 Ce pz
132 0.502413 2 Cl pz 79 -0.440967 1 Ce fyyz
89 -0.388330 1 Ce fyyz 141 -0.273943 2 Cl pz
Vector 39 Occ=0.000000D+00 E= 1.708790D-02
MO Center= -4.1D-01, -5.3D-04, -6.6D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.975129 2 Cl s 67 -0.866099 1 Ce fxzz
65 0.802377 1 Ce fxyy 97 -0.745970 1 Ce fxzz
9 -0.733284 1 Ce s 122 -0.693587 2 Cl s
95 0.656677 1 Ce fxyy 77 -0.628394 1 Ce fxzz
130 -0.631458 2 Cl px 75 0.585673 1 Ce fxyy
Vector 40 Occ=0.000000D+00 E= 1.848235D-02
MO Center= -5.2D-01, 5.2D-04, 1.7D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.077394 1 Ce fyzz 100 1.018840 1 Ce fyzz
80 0.786547 1 Ce fyzz 90 0.757588 1 Ce fyzz
27 -0.312891 1 Ce py 63 -0.290984 1 Ce fxxy
68 -0.261942 1 Ce fyyy 73 -0.206279 1 Ce fxxy
83 -0.195556 1 Ce fxxy 78 -0.186441 1 Ce fyyy
Vector 41 Occ=0.000000D+00 E= 2.539371D-02
MO Center= -5.2D-01, 3.1D-05, 2.6D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.875833 1 Ce fyyz 99 0.840856 1 Ce fyyz
79 0.638714 1 Ce fyyz 89 0.629392 1 Ce fyyz
71 -0.416176 1 Ce fzzz 94 0.377323 1 Ce fxxz
64 0.372423 1 Ce fxxz 81 -0.300782 1 Ce fzzz
101 -0.284808 1 Ce fzzz 91 -0.281485 1 Ce fzzz
Vector 42 Occ=0.000000D+00 E= 3.402813D-02
MO Center= -3.9D-01, 6.8D-05, 4.6D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.159237 1 Ce fxxy 63 1.014596 1 Ce fxxy
83 0.764376 1 Ce fxxy 73 0.745133 1 Ce fxxy
27 -0.706779 1 Ce py 68 -0.347042 1 Ce fyyy
100 0.348612 1 Ce fyzz 131 0.319060 2 Cl py
78 -0.241528 1 Ce fyyy 88 -0.192020 1 Ce fyyy
Vector 43 Occ=0.000000D+00 E= 5.182695D-02
MO Center= -8.0D-01, -2.0D-06, -2.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.582847 1 Ce pz 99 -4.390525 1 Ce fyyz
94 -4.367674 1 Ce fxxz 101 -4.381496 1 Ce fzzz
25 -2.882943 1 Ce pz 31 -1.607104 1 Ce pz
89 -0.565847 1 Ce fyyz 91 -0.565914 1 Ce fzzz
84 -0.549548 1 Ce fxxz 132 0.462831 2 Cl pz
Vector 44 Occ=0.000000D+00 E= 5.338103D-02
MO Center= -8.2D-01, -1.3D-04, -2.6D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.581219 1 Ce py 98 -4.400328 1 Ce fyyy
93 -4.355056 1 Ce fxxy 100 -4.343753 1 Ce fyzz
24 -2.908939 1 Ce py 30 -1.627761 1 Ce py
88 -0.567816 1 Ce fyyy 83 -0.536572 1 Ce fxxy
90 -0.511230 1 Ce fyzz 131 0.491519 2 Cl py
Vector 45 Occ=0.000000D+00 E= 5.773173D-02
MO Center= 8.5D-01, 2.2D-05, 5.2D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.266957 2 Cl s 26 -2.589662 1 Ce px
122 -2.088964 2 Cl s 130 -2.024488 2 Cl px
92 1.304894 1 Ce fxxx 10 -1.094316 1 Ce s
29 -0.929104 1 Ce px 97 0.858941 1 Ce fxzz
61 -0.664998 1 Ce dzz 59 -0.659765 1 Ce dyy
Vector 46 Occ=0.000000D+00 E= 8.940690D-02
MO Center= -1.2D+00, -4.1D-05, -8.8D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.392364 1 Ce s 56 -5.140720 1 Ce dxx
59 -4.907913 1 Ce dyy 61 -4.887206 1 Ce dzz
10 -3.715633 1 Ce s 26 2.483068 1 Ce px
8 -1.723314 1 Ce s 129 -1.560522 2 Cl s
130 1.421711 2 Cl px 50 -1.112186 1 Ce dxx
Vector 47 Occ=0.000000D+00 E= 1.368126D-01
MO Center= 4.4D-01, 8.2D-05, 8.2D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.650441 1 Ce px 92 -5.146604 1 Ce fxxx
95 -5.132650 1 Ce fxyy 97 -5.095398 1 Ce fxzz
23 -3.477140 1 Ce px 139 1.130816 2 Cl px
129 -1.058072 2 Cl s 56 1.033550 1 Ce dxx
9 -0.815102 1 Ce s 85 -0.707025 1 Ce fxyy
Vector 48 Occ=0.000000D+00 E= 1.857888D-01
MO Center= -5.0D-01, -2.7D-05, -2.1D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.022257 1 Ce dyz 115 -1.320364 1 Ce gyzzz
113 -1.304581 1 Ce gyyyz 106 -1.257190 1 Ce gxxyz
48 -0.656229 1 Ce dyz 42 0.336132 1 Ce dyz
36 0.255402 1 Ce dyz 152 0.131213 2 Cl dyz
54 -0.129677 1 Ce dyz 146 0.033804 2 Cl dyz
Vector 49 Occ=0.000000D+00 E= 1.867833D-01
MO Center= -4.9D-01, -2.5D-05, -3.5D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.035516 1 Ce dzz 59 0.972612 1 Ce dyy
112 -0.661527 1 Ce gyyyy 116 0.655255 1 Ce gzzzz
105 -0.646403 1 Ce gxxyy 107 0.627848 1 Ce gxxzz
26 0.477211 1 Ce px 47 -0.331757 1 Ce dyy
49 0.323035 1 Ce dzz 97 -0.207536 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 2.316845D-01
MO Center= -4.1D-01, -2.1D-04, -7.9D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.456909 1 Ce dxy 110 -1.352961 1 Ce gxyzz
108 -1.324767 1 Ce gxyyy 103 -1.270947 1 Ce gxxxy
45 -0.642857 1 Ce dxy 140 -0.387788 2 Cl py
30 0.372746 1 Ce py 131 -0.369242 2 Cl py
27 -0.348447 1 Ce py 39 0.326653 1 Ce dxy
Vector 51 Occ=0.000000D+00 E= 2.326496D-01
MO Center= -4.1D-01, 1.5D-05, -2.6D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.476987 1 Ce dxz 111 -1.311355 1 Ce gxzzz
109 -1.294211 1 Ce gxyyz 104 -1.244893 1 Ce gxxxz
46 -0.640914 1 Ce dxz 28 -0.535676 1 Ce pz
31 0.393923 1 Ce pz 141 -0.387958 2 Cl pz
132 -0.375606 2 Cl pz 40 0.323933 1 Ce dxz
Vector 52 Occ=0.000000D+00 E= 2.856338D-01
MO Center= -6.4D-01, 2.1D-04, 2.9D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.208745 1 Ce px 9 6.154203 1 Ce s
129 -4.326070 2 Cl s 23 -3.441849 1 Ce px
122 -3.041596 2 Cl s 95 -2.746705 1 Ce fxyy
92 -2.677449 1 Ce fxxx 97 -2.677965 1 Ce fxzz
56 2.121576 1 Ce dxx 29 1.899628 1 Ce px
Vector 53 Occ=0.000000D+00 E= 3.350936D-01
MO Center= 2.5D+00, -2.2D-05, -3.6D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.348127 2 Cl s 9 3.108491 1 Ce s
139 -2.815731 2 Cl px 130 2.183708 2 Cl px
92 -1.716250 1 Ce fxxx 26 1.692843 1 Ce px
129 -1.515414 2 Cl s 56 -1.243259 1 Ce dxx
121 -1.084950 2 Cl s 95 -0.829756 1 Ce fxyy
Vector 54 Occ=0.000000D+00 E= 3.531872D-01
MO Center= 1.2D+00, 7.5D-05, -3.6D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.289837 1 Ce fxxz 28 -1.887941 1 Ce pz
150 -0.972780 2 Cl dxz 141 -0.926456 2 Cl pz
132 0.723290 2 Cl pz 101 0.642542 1 Ce fzzz
99 0.615973 1 Ce fyyz 64 -0.556616 1 Ce fxxz
104 0.372586 1 Ce gxxxz 138 0.327874 2 Cl pz
Vector 55 Occ=0.000000D+00 E= 3.565135D-01
MO Center= 1.3D+00, 4.6D-05, 3.7D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.189124 1 Ce fxxy 27 -1.824150 1 Ce py
140 -1.073098 2 Cl py 149 -0.966856 2 Cl dxy
131 0.808205 2 Cl py 98 0.648039 1 Ce fyyy
100 0.611570 1 Ce fyzz 63 -0.547722 1 Ce fxxy
137 0.405247 2 Cl py 103 0.377724 1 Ce gxxxy
Vector 56 Occ=0.000000D+00 E= 3.606260D-01
MO Center= 9.3D-01, -9.3D-05, -4.4D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.271035 1 Ce fxyz 152 1.147057 2 Cl dyz
66 -0.858577 1 Ce fxyz 86 -0.800684 1 Ce fxyz
76 -0.466531 1 Ce fxyz 106 0.404305 1 Ce gxxyz
60 -0.299601 1 Ce dyz 146 0.245176 2 Cl dyz
115 0.115492 1 Ce gyzzz 113 0.112634 1 Ce gyyyz
Vector 57 Occ=0.000000D+00 E= 3.619008D-01
MO Center= 9.4D-01, -8.7D-05, 2.7D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.200538 1 Ce fxzz 95 -1.030349 1 Ce fxyy
151 -0.581263 2 Cl dyy 153 0.573284 2 Cl dzz
65 0.445321 1 Ce fxyy 67 -0.416394 1 Ce fxzz
85 0.411164 1 Ce fxyy 87 -0.393726 1 Ce fxzz
75 0.244065 1 Ce fxyy 9 -0.237289 1 Ce s
Vector 58 Occ=0.000000D+00 E= 3.853281D-01
MO Center= 1.7D+00, 3.6D-05, 2.2D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.108455 2 Cl pz 28 -1.388119 1 Ce pz
132 -1.309250 2 Cl pz 94 1.079258 1 Ce fxxz
138 -1.058233 2 Cl pz 25 0.515124 1 Ce pz
31 0.405353 1 Ce pz 101 0.363628 1 Ce fzzz
99 0.341900 1 Ce fyyz 64 -0.321616 1 Ce fxxz
Vector 59 Occ=0.000000D+00 E= 3.872140D-01
MO Center= 1.6D+00, 6.4D-05, 1.2D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.040959 2 Cl py 27 -1.553512 1 Ce py
131 -1.259563 2 Cl py 93 1.230892 1 Ce fxxy
137 -1.030926 2 Cl py 24 0.533782 1 Ce py
98 0.431187 1 Ce fyyy 100 0.407703 1 Ce fyzz
30 0.404416 1 Ce py 63 -0.368616 1 Ce fxxy
Vector 60 Occ=0.000000D+00 E= 4.281407D-01
MO Center= 2.0D+00, -2.8D-05, -3.5D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.792285 2 Cl s 129 -4.438486 2 Cl s
121 -3.626531 2 Cl s 26 2.923485 1 Ce px
148 -2.646539 2 Cl dxx 151 -2.100219 2 Cl dyy
153 -2.108256 2 Cl dzz 9 1.572716 1 Ce s
95 -1.483958 1 Ce fxyy 97 -1.479038 1 Ce fxzz
Vector 61 Occ=0.000000D+00 E= 4.370473D-01
MO Center= -5.4D-01, -2.5D-05, -3.3D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.400662 1 Ce fyzz 70 -0.784589 1 Ce fyzz
98 -0.747608 1 Ce fyyy 90 -0.704045 1 Ce fyzz
80 -0.426342 1 Ce fyzz 68 0.264961 1 Ce fyyy
88 0.229412 1 Ce fyyy 78 0.143258 1 Ce fyyy
27 -0.084330 1 Ce py 24 0.048334 1 Ce py
Vector 62 Occ=0.000000D+00 E= 4.376581D-01
MO Center= -5.4D-01, -2.2D-05, -3.3D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.325162 1 Ce fyyz 101 -0.821495 1 Ce fzzz
69 -0.789029 1 Ce fyyz 89 -0.719766 1 Ce fyyz
79 -0.427684 1 Ce fyyz 71 0.266154 1 Ce fzzz
91 0.233379 1 Ce fzzz 81 0.142775 1 Ce fzzz
28 0.063275 1 Ce pz 109 -0.049261 1 Ce gxyyz
Vector 63 Occ=0.000000D+00 E= 4.873415D-01
MO Center= 4.3D-01, 1.3D-05, 7.6D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.154561 1 Ce fxyz 152 -1.028857 2 Cl dyz
66 -0.944549 1 Ce fxyz 86 -0.801822 1 Ce fxyz
76 -0.503856 1 Ce fxyz 106 -0.467286 1 Ce gxxyz
146 -0.241627 2 Cl dyz 60 0.240412 1 Ce dyz
48 -0.041732 1 Ce dyz 113 -0.037873 1 Ce gyyyz
Vector 64 Occ=0.000000D+00 E= 4.879046D-01
MO Center= 4.1D-01, 7.8D-06, 1.5D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.703801 1 Ce fxzz 95 -1.463019 1 Ce fxyy
151 0.519084 2 Cl dyy 153 -0.500730 2 Cl dzz
65 0.483742 1 Ce fxyy 67 -0.476200 1 Ce fxzz
85 0.417335 1 Ce fxyy 87 -0.403516 1 Ce fxzz
9 -0.297788 1 Ce s 75 0.259654 1 Ce fxyy
Vector 65 Occ=0.000000D+00 E= 5.439294D-01
MO Center= 4.4D-01, -1.2D-05, -5.0D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.049519 1 Ce s 26 -7.091029 1 Ce px
122 5.864949 2 Cl s 56 -3.329190 1 Ce dxx
92 3.278652 1 Ce fxxx 59 -3.046674 1 Ce dyy
61 -3.052301 1 Ce dzz 97 2.807165 1 Ce fxzz
95 2.754573 1 Ce fxyy 121 -2.230090 2 Cl s
Vector 66 Occ=0.000000D+00 E= 5.653461D-01
MO Center= -5.6D-01, -5.7D-06, 9.7D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.967499 1 Ce pz 99 -9.639263 1 Ce fyyz
101 -9.628492 1 Ce fzzz 94 -9.372367 1 Ce fxxz
84 -2.031480 1 Ce fxxz 89 -1.988076 1 Ce fyyz
91 -1.990287 1 Ce fzzz 25 -1.784787 1 Ce pz
22 1.208166 1 Ce pz 31 -0.938675 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 5.675031D-01
MO Center= -5.6D-01, 9.3D-04, -1.5D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.990881 1 Ce py 98 -9.661107 1 Ce fyyy
100 -9.641605 1 Ce fyzz 93 -9.384931 1 Ce fxxy
83 -2.050748 1 Ce fxxy 90 -2.012439 1 Ce fyzz
88 -2.001325 1 Ce fyyy 24 -1.741368 1 Ce py
21 1.194888 1 Ce py 30 -0.937087 1 Ce py
Vector 68 Occ=0.000000D+00 E= 5.776099D-01
MO Center= -1.2D+00, -9.5D-04, -9.5D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.818944 1 Ce px 92 -7.875918 1 Ce fxxx
9 7.810987 1 Ce s 95 -7.326963 1 Ce fxyy
97 -7.256877 1 Ce fxzz 59 -2.508824 1 Ce dyy
61 -2.515933 1 Ce dzz 56 -2.248372 1 Ce dxx
122 -2.041831 2 Cl s 23 -1.622102 1 Ce px
Vector 69 Occ=0.000000D+00 E= 6.532799D-01
MO Center= 4.0D-01, 6.9D-06, 5.3D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.910078 1 Ce fxxz 150 1.251384 2 Cl dxz
28 1.220992 1 Ce pz 58 1.012285 1 Ce dxz
104 -1.003812 1 Ce gxxxz 101 -0.964408 1 Ce fzzz
99 -0.953574 1 Ce fyyz 141 -0.903482 2 Cl pz
25 -0.601572 1 Ce pz 64 -0.491871 1 Ce fxxz
Vector 70 Occ=0.000000D+00 E= 6.564997D-01
MO Center= 3.8D-01, 5.2D-05, 1.8D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.007443 1 Ce fxxy 149 1.243367 2 Cl dxy
27 1.073519 1 Ce py 57 1.012025 1 Ce dxy
103 -0.998421 1 Ce gxxxy 140 -0.896915 2 Cl py
98 -0.889158 1 Ce fyyy 100 -0.874624 1 Ce fyzz
24 -0.611876 1 Ce py 63 -0.504562 1 Ce fxxy
Vector 71 Occ=0.000000D+00 E= 6.896653D-01
MO Center= 1.3D-01, -2.5D-05, -2.9D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 19.398573 1 Ce px 95 -10.463627 1 Ce fxyy
97 -10.444407 1 Ce fxzz 92 -7.990654 1 Ce fxxx
23 -4.518049 1 Ce px 122 -3.397679 2 Cl s
56 2.758565 1 Ce dxx 129 -1.512373 2 Cl s
82 -1.172478 1 Ce fxxx 121 0.944636 2 Cl s
Vector 72 Occ=0.000000D+00 E= 8.521233D-01
MO Center= 6.5D-01, -4.8D-08, 8.1D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.362360 2 Cl s 23 3.039461 1 Ce px
121 -2.963792 2 Cl s 139 -2.757098 2 Cl px
56 -2.407079 1 Ce dxx 26 -2.192801 1 Ce px
151 -2.050486 2 Cl dyy 153 -2.048669 2 Cl dzz
92 -1.794705 1 Ce fxxx 85 -1.245324 1 Ce fxyy
Vector 73 Occ=0.000000D+00 E= 1.152199D+00
MO Center= -5.4D-01, -6.8D-05, -6.8D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.344439 1 Ce gyyzz 112 -0.829349 1 Ce gyyyy
116 -0.740360 1 Ce gzzzz 8 -0.315860 1 Ce s
53 0.219862 1 Ce dyy 105 -0.178011 1 Ce gxxyy
7 -0.167508 1 Ce s 50 0.142444 1 Ce dxx
55 0.092468 1 Ce dzz 49 0.089753 1 Ce dzz
Vector 74 Occ=0.000000D+00 E= 1.152256D+00
MO Center= -5.4D-01, -5.1D-05, -9.5D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.977398 1 Ce gyyyz 115 -2.937222 1 Ce gyzzz
106 0.147364 1 Ce gxxyz 110 0.075316 1 Ce gxyzz
54 -0.044150 1 Ce dyz 109 -0.034039 1 Ce gxyyz
108 -0.026052 1 Ce gxyyy
Vector 75 Occ=0.000000D+00 E= 1.152990D+00
MO Center= -5.3D-01, 5.6D-05, 7.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.193568 1 Ce gxyzz 108 -2.170626 1 Ce gxyyy
103 -0.122678 1 Ce gxxxy 51 0.115559 1 Ce dxy
115 0.036869 1 Ce gyzzz 113 -0.034995 1 Ce gyyyz
114 0.031947 1 Ce gyyzz 57 0.026057 1 Ce dxy
45 -0.025863 1 Ce dxy
Vector 76 Occ=0.000000D+00 E= 1.153337D+00
MO Center= -5.3D-01, 4.1D-05, 5.2D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.292851 1 Ce gxyyz 111 -2.072953 1 Ce gxzzz
28 0.055494 1 Ce pz 101 -0.040277 1 Ce fzzz
114 0.035488 1 Ce gyyzz 104 0.034804 1 Ce gxxxz
94 -0.033043 1 Ce fxxz 89 -0.029473 1 Ce fyyz
25 0.028340 1 Ce pz 52 -0.028103 1 Ce dxz
Vector 77 Occ=0.000000D+00 E= 1.168068D+00
MO Center= -4.8D-01, 4.6D-06, -8.7D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.940747 1 Ce gxxyz 113 -0.908212 1 Ce gyyyz
115 -0.810437 1 Ce gyzzz 54 -0.329768 1 Ce dyz
152 -0.161717 2 Cl dyz 146 -0.122171 2 Cl dyz
96 0.102138 1 Ce fxyz 48 0.068813 1 Ce dyz
60 -0.036375 1 Ce dyz
Vector 78 Occ=0.000000D+00 E= 1.168817D+00
MO Center= -4.8D-01, 2.2D-06, 8.0D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.494977 1 Ce gxxzz 105 3.418362 1 Ce gxxyy
116 0.448916 1 Ce gzzzz 112 -0.438265 1 Ce gyyyy
26 0.165084 1 Ce px 53 -0.161248 1 Ce dyy
97 -0.142541 1 Ce fxzz 55 0.135795 1 Ce dzz
153 0.099762 2 Cl dzz 114 0.093860 1 Ce gyyzz
Vector 79 Occ=0.000000D+00 E= 1.240842D+00
MO Center= -5.4D-01, -1.4D-04, -7.6D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.184135 1 Ce dyz 113 -5.789861 1 Ce gyyyz
115 -5.816674 1 Ce gyzzz 106 -5.470375 1 Ce gxxyz
60 1.321073 1 Ce dyz 48 -1.232034 1 Ce dyz
36 -0.577361 1 Ce dyz 42 0.212542 1 Ce dyz
152 -0.028160 2 Cl dyz
Vector 80 Occ=0.000000D+00 E= 1.241817D+00
MO Center= -3.5D-01, 1.4D-04, -3.1D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.935560 1 Ce gxyyz 111 4.925680 1 Ce gxzzz
52 -3.419656 1 Ce dxz 58 -1.071500 1 Ce dxz
28 -0.844858 1 Ce pz 46 0.610445 1 Ce dxz
101 0.508388 1 Ce fzzz 99 0.505616 1 Ce fyyz
150 -0.423877 2 Cl dxz 141 0.275018 2 Cl pz
Vector 81 Occ=0.000000D+00 E= 1.243711D+00
MO Center= -5.4D-01, -7.2D-05, -3.9D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -3.647159 1 Ce dzz 53 3.570858 1 Ce dyy
116 2.954300 1 Ce gzzzz 105 -2.885833 1 Ce gxxyy
112 -2.859378 1 Ce gyyyy 107 2.628139 1 Ce gxxzz
61 -0.676672 1 Ce dzz 59 0.642808 1 Ce dyy
47 -0.629059 1 Ce dyy 49 0.619845 1 Ce dzz
Vector 82 Occ=0.000000D+00 E= 1.245199D+00
MO Center= -3.4D-01, 4.7D-05, 7.2D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.868012 1 Ce gxyyy 110 4.864805 1 Ce gxyzz
51 -3.334399 1 Ce dxy 57 -1.047185 1 Ce dxy
27 -0.869590 1 Ce py 45 0.603871 1 Ce dxy
98 0.522639 1 Ce fyyy 100 0.519944 1 Ce fyzz
149 -0.430048 2 Cl dxy 140 0.280961 2 Cl py
Vector 83 Occ=0.000000D+00 E= 1.279555D+00
MO Center= -3.0D-01, 2.6D-05, 3.8D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.006386 1 Ce px 107 -3.554081 1 Ce gxxzz
105 -3.471369 1 Ce gxxyy 95 -2.501237 1 Ce fxyy
97 -2.497891 1 Ce fxzz 114 2.425566 1 Ce gyyzz
122 -2.310959 2 Cl s 50 1.931802 1 Ce dxx
92 -1.694392 1 Ce fxxx 9 1.579790 1 Ce s
Vector 84 Occ=0.000000D+00 E= 1.282835D+00
MO Center= -3.0D-01, 2.1D-06, 6.1D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -6.599872 1 Ce gxxxz 52 6.352474 1 Ce dxz
111 -4.090408 1 Ce gxzzz 109 -4.053285 1 Ce gxyyz
58 1.178927 1 Ce dxz 46 -1.088041 1 Ce dxz
28 -0.713360 1 Ce pz 34 -0.507390 1 Ce dxz
150 -0.383870 2 Cl dxz 99 0.380778 1 Ce fyyz
Vector 85 Occ=0.000000D+00 E= 1.289094D+00
MO Center= -3.1D-01, -1.1D-06, 3.1D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -6.621322 1 Ce gxxxy 51 6.463380 1 Ce dxy
110 -4.298808 1 Ce gxyzz 108 -4.154313 1 Ce gxyyy
57 1.191843 1 Ce dxy 45 -1.121159 1 Ce dxy
27 -0.721314 1 Ce py 33 -0.511955 1 Ce dxy
98 0.387383 1 Ce fyyy 100 0.387781 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.455984D+00
MO Center= 3.2D-01, -6.6D-06, -9.8D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.485433 2 Cl s 26 -5.500879 1 Ce px
95 3.174798 1 Ce fxyy 9 3.155321 1 Ce s
97 3.167814 1 Ce fxzz 102 -2.843285 1 Ce gxxxx
50 2.724344 1 Ce dxx 23 -2.687079 1 Ce px
92 2.544946 1 Ce fxxx 114 2.392619 1 Ce gyyzz
Vector 87 Occ=0.000000D+00 E= 1.645838D+00
MO Center= 1.8D+00, -5.7D-06, -8.8D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.871190 2 Cl s 26 4.981060 1 Ce px
148 -4.153662 2 Cl dxx 151 -3.827844 2 Cl dyy
153 -3.827952 2 Cl dzz 23 3.600173 1 Ce px
95 -3.505022 1 Ce fxyy 97 -3.505905 1 Ce fxzz
92 -2.661711 1 Ce fxxx 82 -2.549999 1 Ce fxxx
Vector 88 Occ=0.000000D+00 E= 1.674893D+00
MO Center= -5.5D-01, 2.0D-06, 3.5D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.142848 1 Ce pz 25 11.187872 1 Ce pz
94 -10.293756 1 Ce fxxz 99 -10.285596 1 Ce fyyz
101 -10.287696 1 Ce fzzz 84 -7.377996 1 Ce fxxz
89 -7.371837 1 Ce fyyz 91 -7.364838 1 Ce fzzz
19 -2.049943 1 Ce pz 74 -1.171783 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.678091D+00
MO Center= -5.5D-01, 3.4D-05, 8.4D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.123124 1 Ce py 24 11.258849 1 Ce py
93 -10.290605 1 Ce fxxy 98 -10.279296 1 Ce fyyy
100 -10.279637 1 Ce fyzz 83 -7.405973 1 Ce fxxy
88 -7.408772 1 Ce fyyy 90 -7.426728 1 Ce fyzz
18 -2.065958 1 Ce py 73 -1.181240 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.746272D+00
MO Center= -6.7D-01, -2.2D-05, -2.3D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.097262 1 Ce px 92 -11.585196 1 Ce fxxx
95 -10.820557 1 Ce fxyy 97 -10.817064 1 Ce fxzz
23 9.525504 1 Ce px 87 -6.818964 1 Ce fxzz
82 -6.767719 1 Ce fxxx 85 -6.787009 1 Ce fxyy
9 3.168477 1 Ce s 122 -2.121668 2 Cl s
Vector 91 Occ=0.000000D+00 E= 1.985997D+00
MO Center= -4.9D-01, -1.2D-05, -2.5D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.928631 1 Ce fxyz 96 -2.248058 1 Ce fxyz
66 -1.731485 1 Ce fxyz 76 -1.666468 1 Ce fxyz
146 0.245291 2 Cl dyz 152 -0.054573 2 Cl dyz
106 0.047532 1 Ce gxxyz
Vector 92 Occ=0.000000D+00 E= 1.991210D+00
MO Center= -4.9D-01, -4.0D-05, -5.4D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.458709 1 Ce fxyy 87 -2.463262 1 Ce fxzz
97 1.336655 1 Ce fxzz 95 -0.904621 1 Ce fxyy
67 0.882057 1 Ce fxzz 77 0.859658 1 Ce fxzz
65 -0.847945 1 Ce fxyy 75 -0.807836 1 Ce fxyy
26 -0.346248 1 Ce px 122 0.149718 2 Cl s
Vector 93 Occ=0.000000D+00 E= 1.992389D+00
MO Center= -5.4D-01, 4.2D-06, 5.4D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.050524 1 Ce fyyz 99 -1.437594 1 Ce fyyz
69 -1.081577 1 Ce fyyz 79 -1.048569 1 Ce fyyz
91 -1.003697 1 Ce fzzz 101 0.416102 1 Ce fzzz
71 0.348302 1 Ce fzzz 81 0.335249 1 Ce fzzz
84 -0.132410 1 Ce fxxz 87 -0.070615 1 Ce fxzz
Vector 94 Occ=0.000000D+00 E= 1.992709D+00
MO Center= -5.4D-01, 3.2D-05, 5.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.027530 1 Ce fyzz 100 -1.484579 1 Ce fyzz
70 -1.079610 1 Ce fyzz 80 -1.053562 1 Ce fyzz
88 -1.030621 1 Ce fyyy 98 0.376661 1 Ce fyyy
68 0.345918 1 Ce fyyy 78 0.325261 1 Ce fyyy
83 -0.173480 1 Ce fxxy 27 0.117438 1 Ce py
Vector 95 Occ=0.000000D+00 E= 2.040138D+00
MO Center= -4.2D-01, 6.9D-06, -1.0D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.155614 1 Ce fxxz 94 -1.407643 1 Ce fxxz
64 -1.070984 1 Ce fxxz 74 -1.004426 1 Ce fxxz
91 -0.795249 1 Ce fzzz 101 0.679167 1 Ce fzzz
89 -0.650789 1 Ce fyyz 99 0.616907 1 Ce fyyz
28 -0.567773 1 Ce pz 141 0.364369 2 Cl pz
Vector 96 Occ=0.000000D+00 E= 2.051457D+00
MO Center= -4.2D-01, 1.6D-07, 1.7D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.186637 1 Ce fxxy 93 -1.337698 1 Ce fxxy
63 -1.074296 1 Ce fxxy 73 -1.005931 1 Ce fxxy
88 -0.757181 1 Ce fyyy 98 0.727223 1 Ce fyyy
100 0.656547 1 Ce fyzz 27 -0.643304 1 Ce py
90 -0.597239 1 Ce fyzz 140 0.367812 2 Cl py
Vector 97 Occ=0.000000D+00 E= 2.178820D+00
MO Center= -3.5D-01, 6.8D-06, 1.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.311695 1 Ce px 122 -4.509137 2 Cl s
95 -3.972394 1 Ce fxyy 97 -3.917931 1 Ce fxzz
23 -2.099778 1 Ce px 85 2.054039 1 Ce fxyy
56 1.949811 1 Ce dxx 87 1.919388 1 Ce fxzz
139 1.369071 2 Cl px 82 -1.352241 1 Ce fxxx
Vector 98 Occ=0.000000D+00 E= 2.199139D+00
MO Center= 2.0D+00, -3.6D-07, -1.3D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.108813 2 Cl pz 135 1.968455 2 Cl pz
28 -1.397934 1 Ce pz 141 1.225944 2 Cl pz
94 0.983158 1 Ce fxxz 125 -0.778267 2 Cl pz
99 0.688917 1 Ce fyyz 101 0.689652 1 Ce fzzz
132 -0.583420 2 Cl pz 104 0.566822 1 Ce gxxxz
Vector 99 Occ=0.000000D+00 E= 2.199356D+00
MO Center= 2.0D+00, -8.0D-06, -2.0D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.107702 2 Cl py 134 1.967152 2 Cl py
27 -1.391448 1 Ce py 140 1.224334 2 Cl py
93 0.986000 1 Ce fxxy 124 -0.777678 2 Cl py
98 0.683438 1 Ce fyyy 100 0.685193 1 Ce fyzz
131 -0.582783 2 Cl py 103 0.570108 1 Ce gxxxy
Vector 100 Occ=0.000000D+00 E= 2.266906D+00
MO Center= -3.4D-02, 4.7D-07, -7.6D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.749057 1 Ce gxxzz 105 -3.707059 1 Ce gxxyy
8 3.678903 1 Ce s 114 -3.652454 1 Ce gyyzz
9 -2.907604 1 Ce s 55 2.177321 1 Ce dzz
53 2.117711 1 Ce dyy 50 1.946705 1 Ce dxx
49 -1.910791 1 Ce dzz 47 -1.885594 1 Ce dyy
Vector 101 Occ=0.000000D+00 E= 2.307256D+00
MO Center= 1.9D+00, -1.1D-07, 2.2D-07, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.901884 2 Cl dyz 152 -1.222807 2 Cl dyz
86 -0.744257 1 Ce fxyz 96 0.617474 1 Ce fxyz
106 0.514052 1 Ce gxxyz 66 0.226521 1 Ce fxyz
76 0.202551 1 Ce fxyz 113 -0.155149 1 Ce gyyyz
115 -0.155429 1 Ce gyzzz 60 0.115003 1 Ce dyz
Vector 102 Occ=0.000000D+00 E= 2.307325D+00
MO Center= 1.9D+00, -8.6D-08, 1.1D-06, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.951423 2 Cl dyy 147 -0.949925 2 Cl dzz
151 -0.619117 2 Cl dyy 153 0.603497 2 Cl dzz
85 -0.392729 1 Ce fxyy 87 0.361695 1 Ce fxzz
95 0.321763 1 Ce fxyy 97 -0.299729 1 Ce fxzz
107 -0.259491 1 Ce gxxzz 105 0.255605 1 Ce gxxyy
Vector 103 Occ=0.000000D+00 E= 2.469372D+00
MO Center= 1.6D+00, -3.3D-05, -6.2D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.600964 1 Ce px 122 -2.392488 2 Cl s
92 -2.108006 1 Ce fxxx 85 -1.831058 1 Ce fxyy
87 -1.814761 1 Ce fxzz 23 1.787692 1 Ce px
136 -1.670667 2 Cl px 9 -1.550602 1 Ce s
8 1.261260 1 Ce s 102 -1.259496 1 Ce gxxxx
Vector 104 Occ=0.000000D+00 E= 2.473885D+00
MO Center= 1.8D+00, 3.4D-07, 6.4D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.892908 2 Cl dxz 150 -1.632265 2 Cl dxz
104 -1.045980 1 Ce gxxxz 94 -0.836932 1 Ce fxxz
28 -0.821135 1 Ce pz 84 0.721822 1 Ce fxxz
99 0.548906 1 Ce fyyz 101 0.548506 1 Ce fzzz
58 -0.456587 1 Ce dxz 25 0.439806 1 Ce pz
Vector 105 Occ=0.000000D+00 E= 2.474422D+00
MO Center= 1.8D+00, 3.5D-05, 1.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.891081 2 Cl dxy 149 -1.632292 2 Cl dxy
103 -1.050049 1 Ce gxxxy 27 -0.838130 1 Ce py
93 -0.831977 1 Ce fxxy 83 0.745264 1 Ce fxxy
98 0.561507 1 Ce fyyy 100 0.560033 1 Ce fyzz
57 -0.457777 1 Ce dxy 24 0.426106 1 Ce py
Vector 106 Occ=0.000000D+00 E= 2.896480D+00
MO Center= 1.4D+00, 3.0D-06, 4.1D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -3.352391 2 Cl s 26 3.254430 1 Ce px
102 2.764943 1 Ce gxxxx 136 2.336584 2 Cl px
50 -1.965644 1 Ce dxx 95 -1.903067 1 Ce fxyy
97 -1.902926 1 Ce fxzz 121 1.784070 2 Cl s
133 -1.595446 2 Cl px 23 -1.552476 1 Ce px
Vector 107 Occ=0.000000D+00 E= 3.725675D+00
MO Center= -6.1D-01, 4.8D-04, -2.8D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.161005 1 Ce pz 84 -14.312435 1 Ce fxxz
89 -14.307040 1 Ce fyyz 91 -14.306513 1 Ce fzzz
28 11.463854 1 Ce pz 22 8.928884 1 Ce pz
94 -7.973603 1 Ce fxxz 99 -7.975507 1 Ce fyyz
101 -7.975607 1 Ce fzzz 19 -5.438863 1 Ce pz
Vector 108 Occ=0.000000D+00 E= 3.733584D+00
MO Center= -5.8D-01, 1.7D-04, 1.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.306740 1 Ce py 83 -14.435325 1 Ce fxxy
88 -14.430857 1 Ce fyyy 90 -14.441374 1 Ce fyzz
27 11.540238 1 Ce py 21 9.063366 1 Ce py
93 -8.022724 1 Ce fxxy 98 -8.027566 1 Ce fyyy
100 -8.024649 1 Ce fyzz 18 -5.496455 1 Ce py
Vector 109 Occ=0.000000D+00 E= 3.734248D+00
MO Center= -5.4D-01, -5.8D-04, -1.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.326866 1 Ce dyz 106 -7.275801 1 Ce gxxyz
113 -7.298295 1 Ce gyyyz 115 -7.301738 1 Ce gyzzz
48 -6.672458 1 Ce dyz 42 1.903304 1 Ce dyz
24 0.802800 1 Ce py 60 0.757373 1 Ce dyz
83 -0.600401 1 Ce fxxy 88 -0.600160 1 Ce fyyy
Vector 110 Occ=0.000000D+00 E= 3.744740D+00
MO Center= -5.4D-01, -1.8D-04, 4.6D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.197369 1 Ce dzz 53 6.116508 1 Ce dyy
105 -3.683437 1 Ce gxxyy 116 3.665803 1 Ce gzzzz
112 -3.622630 1 Ce gyyyy 107 3.584277 1 Ce gxxzz
49 3.354516 1 Ce dzz 47 -3.321511 1 Ce dyy
43 -0.961379 1 Ce dzz 41 0.947763 1 Ce dyy
Vector 111 Occ=0.000000D+00 E= 3.758439D+00
MO Center= -4.7D-01, 1.0D-04, -2.3D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.400237 1 Ce dxz 104 -7.461086 1 Ce gxxxz
109 -7.372696 1 Ce gxyyz 111 -7.376091 1 Ce gxzzz
46 -6.648765 1 Ce dxz 25 -2.993497 1 Ce pz
84 2.283574 1 Ce fxxz 89 2.271091 1 Ce fyyz
91 2.269140 1 Ce fzzz 28 -1.951223 1 Ce pz
Vector 112 Occ=0.000000D+00 E= 3.771363D+00
MO Center= -4.0D-01, -2.7D-04, 5.4D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.901440 1 Ce px 82 -14.652785 1 Ce fxxx
85 -14.534915 1 Ce fxyy 87 -14.546005 1 Ce fxzz
26 13.917250 1 Ce px 95 -9.250189 1 Ce fxyy
97 -9.248834 1 Ce fxzz 20 9.042533 1 Ce px
92 -8.779612 1 Ce fxxx 17 -5.523601 1 Ce px
Vector 113 Occ=0.000000D+00 E= 3.776582D+00
MO Center= -5.0D-01, 2.8D-04, 1.2D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.494614 1 Ce dxy 103 -7.513273 1 Ce gxxxy
108 -7.423512 1 Ce gxyyy 110 -7.428265 1 Ce gxyzz
45 -6.715820 1 Ce dxy 39 1.906884 1 Ce dxy
24 -1.564996 1 Ce py 83 1.219817 1 Ce fxxy
88 1.200961 1 Ce fyyy 90 1.202187 1 Ce fyzz
Vector 114 Occ=0.000000D+00 E= 3.945202D+00
MO Center= -5.4D-01, -1.6D-06, 6.4D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 8.154370 1 Ce dxx 102 -5.595188 1 Ce gxxxx
114 4.538162 1 Ce gyyzz 44 -4.277283 1 Ce dxx
26 4.198541 1 Ce px 53 -4.068547 1 Ce dyy
55 -3.942911 1 Ce dzz 92 -3.278067 1 Ce fxxx
23 3.235399 1 Ce px 85 -2.642766 1 Ce fxyy
Vector 115 Occ=0.000000D+00 E= 4.413611D+00
MO Center= 1.9D+00, -1.5D-07, -2.5D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.739120 2 Cl s 121 7.128042 2 Cl s
151 -4.002695 2 Cl dyy 153 -4.002643 2 Cl dzz
148 -3.926575 2 Cl dxx 120 -3.628666 2 Cl s
142 -3.209792 2 Cl dxx 145 -3.190206 2 Cl dyy
147 -3.190223 2 Cl dzz 26 -2.845091 1 Ce px
Vector 116 Occ=0.000000D+00 E= 6.435001D+00
MO Center= -5.4D-01, -2.7D-06, -1.4D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.828692 1 Ce fxyz 66 -3.819786 1 Ce fxyz
86 -3.562263 1 Ce fxyz 96 1.097850 1 Ce fxyz
152 -0.050624 2 Cl dyz 80 -0.047033 1 Ce fyzz
70 0.030027 1 Ce fyzz
Vector 117 Occ=0.000000D+00 E= 6.439559D+00
MO Center= -5.4D-01, -3.2D-05, 1.3D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.691080 1 Ce fyzz 70 -2.388629 1 Ce fyzz
90 -2.076548 1 Ce fyzz 78 -1.039242 1 Ce fyyy
88 0.804561 1 Ce fyyy 100 0.744917 1 Ce fyzz
68 0.716305 1 Ce fyyy 83 0.373690 1 Ce fxxy
73 -0.313957 1 Ce fxxy 63 0.236501 1 Ce fxxy
Vector 118 Occ=0.000000D+00 E= 6.441589D+00
MO Center= -5.4D-01, 2.9D-05, -3.2D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.145705 1 Ce fxzz 75 -2.659849 1 Ce fxyy
67 -2.026916 1 Ce fxzz 65 1.778080 1 Ce fxyy
85 1.777025 1 Ce fxyy 87 -1.769559 1 Ce fxzz
97 0.751918 1 Ce fxzz 95 -0.340897 1 Ce fxyy
26 -0.298801 1 Ce px 82 0.226946 1 Ce fxxx
Vector 119 Occ=0.000000D+00 E= 6.444404D+00
MO Center= -5.4D-01, -5.5D-06, 2.8D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.674627 1 Ce fyyz 69 -2.414505 1 Ce fyyz
89 -2.264053 1 Ce fyyz 81 -0.975515 1 Ce fzzz
74 -0.778762 1 Ce fxxz 99 0.705305 1 Ce fyyz
71 0.638051 1 Ce fzzz 91 0.566864 1 Ce fzzz
64 0.500770 1 Ce fxxz 84 0.470670 1 Ce fxxz
Vector 120 Occ=0.000000D+00 E= 6.474232D+00
MO Center= -5.4D-01, 6.6D-06, 1.3D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.651452 1 Ce fxxz 64 -2.361055 1 Ce fxxz
84 -2.240626 1 Ce fxxz 81 -1.141514 1 Ce fzzz
91 0.779998 1 Ce fzzz 94 0.771194 1 Ce fxxz
71 0.751772 1 Ce fzzz 101 -0.330999 1 Ce fzzz
28 0.206868 1 Ce pz 89 0.180697 1 Ce fyyz
Vector 121 Occ=0.000000D+00 E= 6.499393D+00
MO Center= -5.4D-01, 8.1D-06, 8.9D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.699688 1 Ce fxxy 63 -2.402619 1 Ce fxxy
83 -2.316836 1 Ce fxxy 78 -1.041209 1 Ce fyyy
93 0.764647 1 Ce fxxy 68 0.676721 1 Ce fyyy
88 0.669086 1 Ce fyyy 80 -0.573880 1 Ce fyzz
90 0.385505 1 Ce fyzz 70 0.369516 1 Ce fyzz
Vector 122 Occ=0.000000D+00 E= 6.566416D+00
MO Center= -5.4D-01, -5.5D-06, -8.1D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.521807 1 Ce fxyy 26 2.365368 1 Ce px
77 -2.030161 1 Ce fxzz 122 -1.916037 2 Cl s
85 1.750426 1 Ce fxyy 95 -1.689095 1 Ce fxyy
65 1.628450 1 Ce fxyy 97 -1.598035 1 Ce fxzz
72 1.570195 1 Ce fxxx 87 1.452249 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.325798D+00
MO Center= -5.4D-01, 3.0D-06, 2.8D-06, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.200591 1 Ce gxxzz 105 -3.178960 1 Ce gxxyy
8 3.009785 1 Ce s 44 -3.024246 1 Ce dxx
114 -2.950245 1 Ce gyyzz 49 -2.865305 1 Ce dzz
47 -2.836753 1 Ce dyy 50 2.572041 1 Ce dxx
5 2.481435 1 Ce s 4 -2.359812 1 Ce s
Vector 124 Occ=0.000000D+00 E= 8.009482D+00
MO Center= -5.4D-01, 7.2D-07, -2.0D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.531580 1 Ce pz 25 17.218659 1 Ce pz
84 -15.632017 1 Ce fxxz 89 -15.622146 1 Ce fyyz
91 -15.622546 1 Ce fzzz 19 -11.906237 1 Ce pz
28 7.527150 1 Ce pz 74 -6.658069 1 Ce fxxz
79 -6.675482 1 Ce fyyz 81 -6.675128 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 8.023935D+00
MO Center= -5.4D-01, -2.0D-05, 3.3D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.517436 1 Ce py 24 17.184070 1 Ce py
83 -15.600867 1 Ce fxxy 88 -15.594115 1 Ce fyyy
90 -15.612384 1 Ce fyzz 18 -11.892268 1 Ce py
27 7.510363 1 Ce py 73 -6.665691 1 Ce fxxy
78 -6.678633 1 Ce fyyy 80 -6.650139 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.044805D+00
MO Center= -5.3D-01, 1.7D-05, 1.4D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.714919 1 Ce px 23 17.314552 1 Ce px
82 -16.038632 1 Ce fxxx 85 -15.955697 1 Ce fxyy
87 -15.976366 1 Ce fxzz 17 -12.099698 1 Ce px
26 9.335008 1 Ce px 75 -6.770423 1 Ce fxyy
77 -6.738151 1 Ce fxzz 72 -6.699639 1 Ce fxxx
Vector 127 Occ=0.000000D+00 E= 1.056177D+01
MO Center= -5.4D-01, -1.4D-05, -1.5D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.495374 1 Ce dyz 48 -7.276254 1 Ce dyz
42 7.036089 1 Ce dyz 106 -4.703284 1 Ce gxxyz
113 -4.707469 1 Ce gyyyz 115 -4.707920 1 Ce gyzzz
36 -3.507495 1 Ce dyz 60 0.400643 1 Ce dyz
52 -0.044219 1 Ce dxz 51 -0.043650 1 Ce dxy
Vector 128 Occ=0.000000D+00 E= 1.057202D+01
MO Center= -5.4D-01, 1.4D-05, 2.4D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.677535 1 Ce dxz 46 -7.358402 1 Ce dxz
40 7.065357 1 Ce dxz 104 -4.865334 1 Ce gxxxz
109 -4.833804 1 Ce gxyyz 111 -4.834188 1 Ce gxzzz
34 -3.511097 1 Ce dxz 58 0.469925 1 Ce dxz
22 -0.090432 1 Ce pz 28 -0.090210 1 Ce pz
Vector 129 Occ=0.000000D+00 E= 1.058003D+01
MO Center= -5.4D-01, -4.3D-06, -2.1D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.276300 1 Ce dzz 53 4.208137 1 Ce dyy
49 3.656424 1 Ce dzz 47 -3.613296 1 Ce dyy
43 -3.539923 1 Ce dzz 41 3.493781 1 Ce dyy
105 -2.381198 1 Ce gxxyy 116 2.368058 1 Ce gzzzz
112 -2.333093 1 Ce gyyyy 107 2.316187 1 Ce gxxzz
Vector 130 Occ=0.000000D+00 E= 1.059982D+01
MO Center= -5.4D-01, 4.8D-06, 1.2D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.661887 1 Ce dxy 45 -7.349838 1 Ce dxy
39 7.063210 1 Ce dxy 103 -4.855833 1 Ce gxxxy
108 -4.824559 1 Ce gxyyy 110 -4.824822 1 Ce gxyzz
33 -3.511899 1 Ce dxy 57 0.468799 1 Ce dxy
27 -0.083204 1 Ce py 21 -0.078331 1 Ce py
Vector 131 Occ=0.000000D+00 E= 1.071691D+01
MO Center= -5.4D-01, -9.4D-07, -8.4D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.639509 1 Ce dxx 44 -4.627312 1 Ce dxx
38 4.192781 1 Ce dxx 102 -3.449971 1 Ce gxxxx
114 3.007116 1 Ce gyyzz 53 -2.840035 1 Ce dyy
55 -2.720948 1 Ce dzz 47 2.168696 1 Ce dyy
41 -2.105176 1 Ce dyy 32 -2.064122 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.426424D+01
MO Center= 2.0D+00, -9.0D-10, -2.1D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.902740 2 Cl s 122 4.243635 2 Cl s
119 -3.152284 2 Cl s 142 -2.539349 2 Cl dxx
145 -2.533946 2 Cl dyy 147 -2.533945 2 Cl dzz
151 -1.823547 2 Cl dyy 153 -1.823550 2 Cl dzz
148 -1.803727 2 Cl dxx 120 1.422240 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.695616D+01
MO Center= -5.4D-01, -1.7D-08, -2.8D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.447881 1 Ce pz 74 -16.225936 1 Ce fxxz
79 -16.224154 1 Ce fyyz 81 -16.223535 1 Ce fzzz
25 12.341526 1 Ce pz 84 -12.271107 1 Ce fxxz
89 -12.272363 1 Ce fyyz 91 -12.272841 1 Ce fzzz
19 10.007242 1 Ce pz 16 8.632926 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.698043D+01
MO Center= -5.4D-01, -3.8D-06, -9.6D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.439101 1 Ce py 73 -16.223433 1 Ce fxxy
78 -16.221413 1 Ce fyyy 80 -16.220396 1 Ce fyzz
24 12.332216 1 Ce py 83 -12.263533 1 Ce fxxy
88 -12.264932 1 Ce fyyy 90 -12.265526 1 Ce fyzz
18 10.011299 1 Ce py 15 8.632320 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.700664D+01
MO Center= -5.4D-01, 3.8D-06, 2.9D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.726197 1 Ce px 72 -16.320599 1 Ce fxxx
75 -16.333546 1 Ce fxyy 77 -16.332274 1 Ce fxzz
82 -12.610968 1 Ce fxxx 85 -12.581972 1 Ce fxyy
87 -12.582717 1 Ce fxzz 23 12.474889 1 Ce px
17 9.860960 1 Ce px 14 8.657412 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.468349D+01
MO Center= -5.4D-01, -4.9D-08, -5.0D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.975207 1 Ce s 4 -24.664885 1 Ce s
32 -12.809979 1 Ce dxx 35 -12.789605 1 Ce dyy
37 -12.789922 1 Ce dzz 3 12.287424 1 Ce s
2 -4.672957 1 Ce s 6 4.468120 1 Ce s
7 2.728988 1 Ce s 44 -2.124523 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.582973D+01
MO Center= 2.0D+00, -1.8D-09, 9.4D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.441564 2 Cl py 124 3.406183 2 Cl py
134 -2.416404 2 Cl py 137 1.258787 2 Cl py
140 -0.606777 2 Cl py 27 0.479299 1 Ce py
93 -0.297315 1 Ce fxxy 131 0.294937 2 Cl py
98 -0.232161 1 Ce fyyy 100 -0.232156 1 Ce fyzz
Vector 138 Occ=0.000000D+00 E= 2.582981D+01
MO Center= 2.0D+00, 2.1D-11, 5.5D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.441563 2 Cl pz 125 3.406181 2 Cl pz
135 -2.416398 2 Cl pz 138 1.258779 2 Cl pz
141 -0.606771 2 Cl pz 28 0.479303 1 Ce pz
94 -0.297337 1 Ce fxxz 132 0.294930 2 Cl pz
99 -0.232160 1 Ce fyyz 101 -0.232173 1 Ce fzzz
Vector 139 Occ=0.000000D+00 E= 2.684739D+01
MO Center= 2.0D+00, 1.2D-08, 1.6D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.530724 2 Cl px 126 3.533664 2 Cl px
133 -2.689719 2 Cl px 136 1.748042 2 Cl px
5 -1.174437 1 Ce s 102 0.969490 1 Ce gxxxx
50 -0.912868 1 Ce dxx 4 0.869603 1 Ce s
121 0.588455 2 Cl s 26 0.548189 1 Ce px
Vector 140 Occ=0.000000D+00 E= 6.307881D+01
MO Center= -5.4D-01, 6.1D-10, -5.8D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.780094 1 Ce pz 16 7.735970 1 Ce pz
19 7.665726 1 Ce pz 74 -7.209054 1 Ce fxxz
79 -7.209191 1 Ce fyyz 81 -7.209118 1 Ce fzzz
25 4.543717 1 Ce pz 84 -4.484417 1 Ce fxxz
89 -4.484060 1 Ce fyyz 91 -4.484109 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.309507D+01
MO Center= -5.4D-01, -8.6D-07, -3.4D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.781826 1 Ce py 15 7.730409 1 Ce py
18 7.670961 1 Ce py 73 -7.212301 1 Ce fxxy
78 -7.212410 1 Ce fyyy 80 -7.212333 1 Ce fyzz
24 4.543791 1 Ce py 83 -4.484728 1 Ce fxxy
88 -4.484390 1 Ce fyyy 90 -4.484448 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.310738D+01
MO Center= -5.4D-01, 8.1D-07, 5.4D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.898923 1 Ce px 14 7.758485 1 Ce px
17 7.629052 1 Ce px 72 -7.260349 1 Ce fxxx
75 -7.264792 1 Ce fxyy 77 -7.264686 1 Ce fxzz
82 -4.619698 1 Ce fxxx 23 4.596296 1 Ce px
85 -4.609537 1 Ce fxyy 87 -4.609614 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.712398D+01
MO Center= -5.4D-01, 3.5D-08, 3.6D-08, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.321489 1 Ce s 4 -33.984578 1 Ce s
3 24.285849 1 Ce s 32 -12.944936 1 Ce dxx
35 -12.937038 1 Ce dyy 37 -12.937036 1 Ce dzz
2 -11.017849 1 Ce s 6 3.099356 1 Ce s
7 2.637959 1 Ce s 8 -2.284446 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.339975D+02
MO Center= -5.4D-01, 1.5D-08, 1.6D-08, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.969366 1 Ce s 5 9.590681 1 Ce s
4 -9.225615 1 Ce s 2 -6.664880 1 Ce s
32 -2.879638 1 Ce dxx 35 -2.878338 1 Ce dyy
37 -2.878325 1 Ce dzz 1 1.211826 1 Ce s
8 -0.839290 1 Ce s 7 0.453951 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.665018D+02
MO Center= -5.4D-01, 1.5D-07, 6.0D-11, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.789694 1 Ce py 63 25.915413 1 Ce fxxy
68 25.915410 1 Ce fyyy 70 25.915274 1 Ce fyzz
18 -21.863712 1 Ce py 73 15.386817 1 Ce fxxy
78 15.386968 1 Ce fyyy 80 15.387086 1 Ce fyzz
21 -10.447975 1 Ce py 83 4.042813 1 Ce fxxy
Vector 146 Occ=0.000000D+00 E= 1.665182D+02
MO Center= -5.4D-01, -2.8D-11, -2.2D-07, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.788077 1 Ce pz 64 25.914831 1 Ce fxxz
69 25.914801 1 Ce fyyz 71 25.914805 1 Ce fzzz
19 -21.865071 1 Ce pz 74 15.388370 1 Ce fxxz
79 15.388537 1 Ce fyyz 81 15.388540 1 Ce fzzz
22 -10.450081 1 Ce pz 84 4.043928 1 Ce fxxz
Vector 147 Occ=0.000000D+00 E= 1.665291D+02
MO Center= -5.4D-01, -1.5D-07, 2.2D-07, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.777392 1 Ce px 62 25.917103 1 Ce fxxx
65 25.916298 1 Ce fxyy 67 25.916188 1 Ce fxzz
17 -21.846357 1 Ce px 72 15.421218 1 Ce fxxx
75 15.424265 1 Ce fxyy 77 15.424367 1 Ce fxzz
20 -10.522938 1 Ce px 82 4.126669 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.212673D+02
MO Center= 2.0D+00, 1.9D-11, 5.4D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978338 2 Cl s 119 -1.762645 2 Cl s
117 -1.555301 2 Cl s 121 1.117985 2 Cl s
122 0.971162 2 Cl s 120 0.788220 2 Cl s
142 -0.610386 2 Cl dxx 145 -0.609427 2 Cl dyy
147 -0.609427 2 Cl dzz 151 -0.413591 2 Cl dyy
Vector 149 Occ=0.000000D+00 E= 2.545661D+02
MO Center= -5.4D-01, -6.0D-09, -7.7D-09, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.307104 1 Ce s 3 22.810554 1 Ce s
4 -21.703682 1 Ce s 2 -12.502402 1 Ce s
32 -7.252438 1 Ce dxx 35 -7.248447 1 Ce dyy
37 -7.248430 1 Ce dzz 8 -1.768252 1 Ce s
7 1.257811 1 Ce s 50 0.996690 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.632454D+02
MO Center= -5.4D-01, -7.4D-10, -8.4D-10, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.766745 1 Ce s 5 19.080239 1 Ce s
4 -18.170385 1 Ce s 2 -17.884413 1 Ce s
32 -5.685963 1 Ce dxx 35 -5.682849 1 Ce dyy
37 -5.682862 1 Ce dzz 1 1.916252 1 Ce s
8 -1.741653 1 Ce s 50 0.918225 1 Ce dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 9 8 14
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.802
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 12 11 10 15 16 17 18 19 20
overlap 1.000 0.802 1.000 1.000 1.000 0.992 1.000 1.000 0.992 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 41 42 23 24 25 26 27 28
overlap 0.999 0.998 0.956 0.911 0.996 0.999 0.996 0.993 0.969 0.996
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 30 31 32 37 34 38 40 39 35
overlap 0.994 0.978 0.983 0.980 0.999 0.940 0.777 0.774 0.959 0.778
alpha 41 42 43 44 45 46 47 48 49 50
beta 33 36 45 43 44 46 47 48 49 51
overlap 0.784 0.987 0.960 0.998 0.993 0.995 0.995 0.999 0.997 0.998
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 55 53 54 56 57 59 58 62
overlap 0.993 0.998 0.936 0.998 0.971 0.999 0.999 0.956 0.972 0.945
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 61 63 64 65 66 67 68 70 69
overlap 1.000 0.995 1.000 0.998 0.996 1.000 0.999 0.995 0.993 0.998
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 75 78 77 79 81
overlap 1.000 1.000 0.991 1.000 1.000 1.000 0.992 0.999 0.999 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 84 83 85 86 87 88 89 90
overlap 0.996 0.999 0.996 0.999 0.999 1.000 1.000 1.000 1.000 0.999
alpha 91 92 93 94 95 96 97 98 99 100
beta 93 94 92 91 96 95 97 98 99 100
overlap 0.984 1.000 0.999 1.000 0.998 0.986 0.999 1.000 1.000 0.999
alpha 101 102 103 104 105 106 107 108 109 110
beta 102 101 103 104 105 106 110 107 108 109
overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.918 0.921
alpha 111 112 113 114 115 116 117 118 119 120
beta 113 111 112 114 115 119 121 116 118 117
overlap 0.997 0.999 0.999 0.999 1.000 0.887 0.966 1.000 0.999 0.966
alpha 121 122 123 124 125 126 127 128 129 130
beta 120 122 123 124 125 126 129 127 128 130
overlap 0.887 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 137 139 140
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 146 145 147 148 149 150
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha
beta
overlap
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
center of mass
--------------
x = -0.06185455 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 644.135560847996 0.000000000000
0.000000000000 0.000000000000 644.135560847996
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -24.000000 -22.000000 47.000000
1 1 0 0 -3.100486 -17.130139 -19.538503 33.568156
1 0 1 0 0.000097 0.000120 -0.000022 0.000000
1 0 0 1 0.000148 0.000171 -0.000023 0.000000
2 2 0 0 -29.295142 -153.424056 -149.684692 273.813607
2 1 1 0 -0.000082 -0.000197 0.000116 0.000000
2 1 0 1 -0.000490 -0.000687 0.000197 0.000000
2 0 2 0 -25.787232 -13.610567 -12.176665 0.000000
2 0 1 1 -0.000452 -0.000524 0.000071 0.000000
2 0 0 2 -25.512035 -13.292101 -12.219933 0.000000
Line search:
step= 1.00 grad=-3.1D-04 hess= 1.9D-04 energy= -934.903378 mode=downhill
new step= 0.79 predicted energy= -934.903387
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ce 58.0000 -0.53743604 0.00000000 0.00000000
2 Cl 17.0000 1.99565844 0.00000000 0.00000000
Atomic Mass
-----------
Ce 139.905300
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 205.9807769450
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.2060123893 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 46
Alpha electrons : 24
Beta electrons : 22
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
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.
--- ---------- --------- --------- ---------
Ce 1.85 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89654E-08
Largest S eigenvalue : 9.87010E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.90D-08 1.44D-06 9.87D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Time after variat. SCF: 266.0
Time prior to 1st pass: 266.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62215260
Stack Space remaining (MW): 62.26 62257884
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -934.9033827052 -1.04D+03 3.07D-05 2.77D-05 268.4
2.77D-05 2.80D-05
d= 0,ls=0.0,diis 2 -934.9033859687 -3.26D-06 1.03D-05 4.39D-07 270.6
8.38D-06 4.28D-07
d= 0,ls=0.0,diis 3 -934.9033861734 -2.05D-07 4.19D-06 1.73D-07 272.7
2.31D-06 1.71D-07
Total DFT energy = -934.903386173381
One electron energy = -1656.985634020756
Coulomb energy = 673.934531637476
Exchange-Corr. energy = -58.394064968567
Nuclear repulsion energy = 106.541781178466
Numeric. integr. density = 45.999999303136
Total iterative time = 6.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027703D+02
MO Center= 2.0D+00, -1.9D-11, -4.2D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653968 2 Cl s 117 0.411439 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.138994D+01
MO Center= -5.4D-01, -1.4D-07, -2.6D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.109625 1 Ce s 4 1.032928 1 Ce s
3 -0.592511 1 Ce s 2 0.212424 1 Ce s
6 -0.208858 1 Ce s 7 -0.120292 1 Ce s
8 0.056849 1 Ce s 43 -0.038717 1 Ce dzz
38 -0.038158 1 Ce dxx 41 -0.036844 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.913598D+00
MO Center= 2.0D+00, -8.6D-09, -2.5D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.616002 2 Cl s 119 0.498229 2 Cl s
118 -0.327484 2 Cl s 117 -0.121962 2 Cl s
121 0.025118 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.319994D+00
MO Center= -5.4D-01, -2.2D-08, -5.1D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.633535 1 Ce pz 13 0.315451 1 Ce pz
19 -0.155683 1 Ce pz
Vector 5 Occ=1.000000D+00 E=-8.317567D+00
MO Center= -5.4D-01, -8.3D-07, 4.8D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.635463 1 Ce px 11 0.315660 1 Ce px
17 -0.153395 1 Ce px
Vector 6 Occ=1.000000D+00 E=-8.305608D+00
MO Center= -5.4D-01, 8.3D-07, 2.6D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.637143 1 Ce py 12 0.315843 1 Ce py
18 -0.150593 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.634545D+00
MO Center= 2.0D+00, -1.6D-08, -2.1D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238770 2 Cl px 126 0.335739 2 Cl px
133 0.045056 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.634000D+00
MO Center= 2.0D+00, -5.2D-10, 2.1D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238689 2 Cl pz 128 0.335655 2 Cl pz
135 0.045416 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.633928D+00
MO Center= 2.0D+00, 2.3D-08, -1.4D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238688 2 Cl py 127 0.335654 2 Cl py
134 0.045416 2 Cl py
Vector 10 Occ=1.000000D+00 E=-4.449735D+00
MO Center= -5.4D-01, 6.6D-08, -3.4D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.556826 1 Ce dzz 43 0.390524 1 Ce dzz
35 -0.312569 1 Ce dyy 32 -0.236278 1 Ce dxx
41 -0.222102 1 Ce dyy 38 -0.169190 1 Ce dxx
49 0.156899 1 Ce dzz 47 -0.092179 1 Ce dyy
44 -0.068770 1 Ce dxx
Vector 11 Occ=1.000000D+00 E=-4.439299D+00
MO Center= -5.4D-01, -4.1D-06, -1.2D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.962370 1 Ce dxy 39 0.677270 1 Ce dxy
45 0.278712 1 Ce dxy
Vector 12 Occ=1.000000D+00 E=-4.437600D+00
MO Center= -5.4D-01, 3.8D-06, 1.6D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.503218 1 Ce dxx 35 -0.456956 1 Ce dyy
38 0.354000 1 Ce dxx 41 -0.321959 1 Ce dyy
44 0.143163 1 Ce dxx 47 -0.132084 1 Ce dyy
37 -0.043268 1 Ce dzz 43 -0.031504 1 Ce dzz
Vector 13 Occ=1.000000D+00 E=-4.428045D+00
MO Center= -5.4D-01, 1.3D-06, 4.5D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963813 1 Ce dyz 42 0.679439 1 Ce dyz
48 0.271760 1 Ce dyz
Vector 14 Occ=1.000000D+00 E=-4.424153D+00
MO Center= -5.4D-01, -1.1D-06, -6.1D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.965216 1 Ce dxz 40 0.681056 1 Ce dxz
46 0.267380 1 Ce dxz
Vector 15 Occ=1.000000D+00 E=-1.814434D+00
MO Center= -5.4D-01, 8.5D-06, 9.4D-06, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.768008 1 Ce s 4 -0.567004 1 Ce s
8 -0.371602 1 Ce s 3 0.293417 1 Ce s
49 -0.191007 1 Ce dzz 44 -0.189739 1 Ce dxx
47 -0.190057 1 Ce dyy 55 -0.175542 1 Ce dzz
50 -0.164154 1 Ce dxx 53 -0.163124 1 Ce dyy
Vector 16 Occ=1.000000D+00 E=-1.113254D+00
MO Center= -5.1D-02, 7.5D-06, 1.7D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.557117 1 Ce px 20 0.404635 1 Ce px
14 0.332160 1 Ce px 121 0.277140 2 Cl s
120 -0.164312 2 Cl s 11 0.130260 1 Ce px
122 0.095210 2 Cl s 26 0.091016 1 Ce px
119 -0.085818 2 Cl s 136 -0.055234 2 Cl px
Vector 17 Occ=1.000000D+00 E=-1.088363D+00
MO Center= -5.4D-01, 5.0D-06, -1.5D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.645272 1 Ce pz 22 0.469200 1 Ce pz
16 0.381642 1 Ce pz 13 0.149546 1 Ce pz
28 0.075966 1 Ce pz 101 0.045705 1 Ce fzzz
99 0.042011 1 Ce fyyz 19 -0.039118 1 Ce pz
94 0.037829 1 Ce fxxz 74 -0.034765 1 Ce fxxz
Vector 18 Occ=1.000000D+00 E=-1.081447D+00
MO Center= -5.4D-01, -6.0D-06, 3.3D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.641678 1 Ce py 21 0.454237 1 Ce py
15 0.382263 1 Ce py 12 0.150096 1 Ce py
27 0.074421 1 Ce py 93 0.046411 1 Ce fxxy
98 0.046332 1 Ce fyyy 100 0.045380 1 Ce fyzz
18 -0.033290 1 Ce py 80 -0.032241 1 Ce fyzz
Vector 19 Occ=1.000000D+00 E=-9.799086D-01
MO Center= 1.5D+00, -2.0D-07, 2.1D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.608813 2 Cl s 120 -0.364588 2 Cl s
23 -0.325715 1 Ce px 122 0.283638 2 Cl s
20 -0.223721 1 Ce px 119 -0.189950 2 Cl s
14 -0.185080 1 Ce px 118 0.096596 2 Cl s
11 -0.072546 1 Ce px 148 0.068623 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-5.240331D-01
MO Center= 1.7D+00, -2.3D-05, -4.3D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.525291 2 Cl px 123 -0.327520 2 Cl px
139 0.284040 2 Cl px 133 0.245769 2 Cl px
23 0.167360 1 Ce px 26 -0.134000 1 Ce px
56 -0.133169 1 Ce dxx 95 0.124073 1 Ce fxyy
97 0.120113 1 Ce fxzz 9 -0.117667 1 Ce s
Vector 21 Occ=1.000000D+00 E=-5.118924D-01
MO Center= 1.8D+00, 3.4D-06, 1.7D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.538540 2 Cl pz 141 0.358570 2 Cl pz
125 -0.327056 2 Cl pz 135 0.242339 2 Cl pz
58 0.140084 1 Ce dxz 52 0.114515 1 Ce dxz
94 0.089536 1 Ce fxxz 25 -0.083378 1 Ce pz
128 -0.081885 2 Cl pz 64 0.065314 1 Ce fxxz
Vector 22 Occ=1.000000D+00 E=-5.117445D-01
MO Center= 1.8D+00, 1.2D-05, 7.9D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.537788 2 Cl py 140 0.358856 2 Cl py
124 -0.326710 2 Cl py 134 0.242115 2 Cl py
57 0.132754 1 Ce dxy 63 0.116281 1 Ce fxxy
51 0.101465 1 Ce dxy 93 0.101622 1 Ce fxxy
73 0.085267 1 Ce fxxy 24 -0.083333 1 Ce py
Vector 23 Occ=1.000000D+00 E=-4.120182D-01
MO Center= -5.5D-01, -1.2D-04, 1.7D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.949116 1 Ce fyyz 79 0.661819 1 Ce fyyz
64 0.591392 1 Ce fxxz 89 0.566706 1 Ce fyyz
71 -0.514210 1 Ce fzzz 74 0.409162 1 Ce fxxz
81 -0.361268 1 Ce fzzz 84 0.348525 1 Ce fxxz
91 -0.306780 1 Ce fzzz 99 0.308291 1 Ce fyyz
Vector 24 Occ=1.000000D+00 E=-3.981964D-01
MO Center= -6.7D-01, 5.0D-05, -2.5D-04, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.201286 1 Ce fxxy 73 0.845671 1 Ce fxxy
83 0.719009 1 Ce fxxy 93 0.400705 1 Ce fxxy
68 -0.381679 1 Ce fyyy 78 -0.269979 1 Ce fyyy
51 -0.246437 1 Ce dxy 88 -0.231251 1 Ce fyyy
57 -0.219453 1 Ce dxy 98 -0.129715 1 Ce fyyy
Vector 25 Occ=0.000000D+00 E=-2.255928D-01
MO Center= -9.2D-01, 1.0D-04, 1.3D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.420329 1 Ce s 26 -0.364821 1 Ce px
56 -0.360622 1 Ce dxx 50 -0.311972 1 Ce dxx
8 -0.277410 1 Ce s 10 0.268145 1 Ce s
129 -0.231258 2 Cl s 5 0.212966 1 Ce s
122 0.205197 2 Cl s 95 0.193432 1 Ce fxyy
Vector 26 Occ=0.000000D+00 E=-1.864279D-01
MO Center= -5.5D-01, 3.1D-04, 5.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.112367 1 Ce dyz 54 0.951807 1 Ce dyz
36 -0.256031 1 Ce dyz 42 -0.159356 1 Ce dyz
48 0.124545 1 Ce dyz 115 -0.121381 1 Ce gyzzz
106 -0.117363 1 Ce gxxyz 113 -0.116283 1 Ce gyyyz
96 -0.053627 1 Ce fxyz 66 -0.029824 1 Ce fxyz
Vector 27 Occ=0.000000D+00 E=-1.859918D-01
MO Center= -5.5D-01, 1.7D-04, 8.7D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.568620 1 Ce dzz 59 0.531760 1 Ce dyy
55 -0.479974 1 Ce dzz 53 0.456414 1 Ce dyy
37 0.129383 1 Ce dzz 35 -0.127490 1 Ce dyy
43 0.080275 1 Ce dzz 41 -0.077336 1 Ce dyy
107 0.069035 1 Ce gxxzz 49 -0.065524 1 Ce dzz
Vector 28 Occ=0.000000D+00 E=-1.758060D-01
MO Center= -1.0D+00, -2.2D-04, -7.8D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.953464 1 Ce dxz 52 0.770292 1 Ce dxz
31 -0.526873 1 Ce pz 28 -0.371378 1 Ce pz
99 0.233977 1 Ce fyyz 34 -0.213536 1 Ce dxz
141 -0.209261 2 Cl pz 101 0.179293 1 Ce fzzz
132 0.163687 2 Cl pz 94 0.156592 1 Ce fxxz
Vector 29 Occ=0.000000D+00 E=-1.705614D-01
MO Center= -9.4D-01, -4.7D-04, -1.6D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.878376 1 Ce dxy 51 0.685183 1 Ce dxy
30 -0.596077 1 Ce py 63 0.264423 1 Ce fxxy
27 -0.223183 1 Ce py 83 0.214992 1 Ce fxxy
33 -0.199141 1 Ce dxy 140 -0.198819 2 Cl py
73 0.194452 1 Ce fxxy 93 0.180302 1 Ce fxxy
Vector 30 Occ=0.000000D+00 E=-1.659092D-01
MO Center= -1.7D+00, 6.5D-05, 2.6D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.107355 1 Ce px 9 0.924967 1 Ce s
129 -0.883611 2 Cl s 122 0.580743 2 Cl s
56 -0.505784 1 Ce dxx 50 -0.350395 1 Ce dxx
130 0.232462 2 Cl px 139 -0.183560 2 Cl px
23 -0.172437 1 Ce px 26 0.157803 1 Ce px
Vector 31 Occ=0.000000D+00 E=-1.350081D-01
MO Center= -2.5D-01, 8.3D-05, 7.6D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.957064 1 Ce pz 58 0.572523 1 Ce dxz
52 0.466981 1 Ce dxz 28 0.273126 1 Ce pz
141 -0.222615 2 Cl pz 94 -0.207368 1 Ce fxxz
25 -0.196412 1 Ce pz 138 -0.148496 2 Cl pz
34 -0.138983 1 Ce dxz 101 -0.132497 1 Ce fzzz
Vector 32 Occ=0.000000D+00 E=-1.314834D-01
MO Center= -1.6D-01, 3.0D-04, 6.6D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.960276 1 Ce py 57 0.631803 1 Ce dxy
51 0.484961 1 Ce dxy 140 -0.233329 2 Cl py
63 0.178901 1 Ce fxxy 137 -0.161658 2 Cl py
33 -0.146161 1 Ce dxy 24 -0.127928 1 Ce py
73 0.121700 1 Ce fxxy 39 -0.100526 1 Ce dxy
Vector 33 Occ=0.000000D+00 E=-8.090573D-02
MO Center= 7.9D-01, -6.1D-05, 3.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.093677 1 Ce s 10 -2.040734 1 Ce s
29 -1.153684 1 Ce px 129 0.778061 2 Cl s
56 -0.764317 1 Ce dxx 122 0.459423 2 Cl s
50 -0.407957 1 Ce dxx 130 -0.283683 2 Cl px
26 0.265315 1 Ce px 97 -0.239451 1 Ce fxzz
Vector 34 Occ=0.000000D+00 E=-6.531796D-02
MO Center= -1.7D+00, 7.2D-05, -1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.541632 1 Ce s 10 -2.237835 1 Ce s
26 -1.159815 1 Ce px 59 -0.984474 1 Ce dyy
61 -0.970594 1 Ce dzz 29 0.919820 1 Ce px
122 -0.788188 2 Cl s 97 0.665104 1 Ce fxzz
95 0.618948 1 Ce fxyy 8 -0.539400 1 Ce s
Vector 35 Occ=0.000000D+00 E=-2.491209D-02
MO Center= -5.2D-01, -1.4D-04, -1.3D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.776926 1 Ce fxyz 76 1.288878 1 Ce fxyz
96 1.237397 1 Ce fxyz 86 1.222376 1 Ce fxyz
152 0.051871 2 Cl dyz 60 0.042300 1 Ce dyz
106 -0.033406 1 Ce gxxyz
Vector 36 Occ=0.000000D+00 E=-2.425723D-02
MO Center= 4.0D-01, -3.6D-04, 7.4D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.026109 1 Ce s 129 -2.272206 2 Cl s
130 1.711075 2 Cl px 26 -1.629460 1 Ce px
29 1.338627 1 Ce px 122 1.151820 2 Cl s
92 0.847723 1 Ce fxxx 67 -0.751565 1 Ce fxzz
56 -0.623414 1 Ce dxx 95 0.587383 1 Ce fxyy
Vector 37 Occ=0.000000D+00 E=-2.214284D-02
MO Center= 6.7D-02, 1.2D-04, -8.8D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.897523 1 Ce fxxz 132 -0.761320 2 Cl pz
69 -0.670554 1 Ce fyyz 74 0.635869 1 Ce fxxz
84 0.600030 1 Ce fxxz 99 -0.551983 1 Ce fyyz
79 -0.492443 1 Ce fyyz 94 0.494584 1 Ce fxxz
89 -0.488328 1 Ce fyyz 31 0.305428 1 Ce pz
Vector 38 Occ=0.000000D+00 E=-1.253503D-02
MO Center= 7.7D-01, -5.9D-03, -2.8D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.270225 2 Cl py 70 0.817586 1 Ce fyzz
100 0.689741 1 Ce fyzz 90 0.609756 1 Ce fyzz
80 0.579398 1 Ce fyzz 140 -0.535049 2 Cl py
30 -0.471286 1 Ce py 27 -0.246487 1 Ce py
68 -0.218575 1 Ce fyyy 63 -0.163895 1 Ce fxxy
Vector 39 Occ=0.000000D+00 E=-1.196968D-02
MO Center= -3.5D-01, 6.6D-03, -7.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.305094 1 Ce s 65 -0.978351 1 Ce fxyy
129 -0.861854 2 Cl s 67 0.702324 1 Ce fxzz
130 0.699486 2 Cl px 75 -0.694057 1 Ce fxyy
85 -0.679154 1 Ce fxyy 97 0.674137 1 Ce fxzz
95 -0.525028 1 Ce fxyy 122 0.526042 2 Cl s
Vector 40 Occ=0.000000D+00 E=-9.948760D-03
MO Center= 9.6D-01, -6.9D-04, 4.7D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.363105 2 Cl py 70 -0.774182 1 Ce fyzz
140 -0.594703 2 Cl py 80 -0.528970 1 Ce fyzz
90 -0.485253 1 Ce fyzz 30 -0.462048 1 Ce py
27 -0.454406 1 Ce py 98 0.350742 1 Ce fyyy
100 -0.338432 1 Ce fyzz 93 0.320626 1 Ce fxxy
Vector 41 Occ=0.000000D+00 E=-8.961000D-03
MO Center= 1.8D+00, -1.1D-06, 1.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.689344 2 Cl pz 141 -0.756502 2 Cl pz
28 -0.666040 1 Ce pz 94 0.602626 1 Ce fxxz
31 -0.551574 1 Ce pz 64 0.449209 1 Ce fxxz
84 0.370175 1 Ce fxxz 74 0.336853 1 Ce fxxz
69 -0.328253 1 Ce fyyz 101 0.279380 1 Ce fzzz
Vector 42 Occ=0.000000D+00 E=-1.349091D-03
MO Center= 1.4D+00, -4.9D-05, -1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.262705 1 Ce s 129 -4.186571 2 Cl s
29 2.154501 1 Ce px 122 1.851334 2 Cl s
59 -1.013351 1 Ce dyy 61 -1.007145 1 Ce dzz
26 -0.819212 1 Ce px 139 0.780947 2 Cl px
10 0.650708 1 Ce s 92 0.485853 1 Ce fxxx
Vector 43 Occ=0.000000D+00 E= 4.176552D-02
MO Center= 1.4D+00, 1.7D-04, 4.7D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.939944 2 Cl s 122 -2.611547 2 Cl s
130 -2.545436 2 Cl px 9 -2.262611 1 Ce s
26 -1.764716 1 Ce px 29 -1.251081 1 Ce px
92 0.893150 1 Ce fxxx 10 -0.798875 1 Ce s
139 0.608470 2 Cl px 97 0.537238 1 Ce fxzz
Vector 44 Occ=0.000000D+00 E= 5.630980D-02
MO Center= -7.6D-01, 1.3D-05, 2.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.697065 1 Ce pz 94 -4.449374 1 Ce fxxz
99 -4.454870 1 Ce fyyz 101 -4.454966 1 Ce fzzz
25 -2.768403 1 Ce pz 31 -1.547563 1 Ce pz
84 -0.652949 1 Ce fxxz 91 -0.639871 1 Ce fzzz
89 -0.635132 1 Ce fyyz 132 0.413321 2 Cl pz
Vector 45 Occ=0.000000D+00 E= 5.685787D-02
MO Center= -7.2D-01, 3.5D-05, 4.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.690860 1 Ce py 98 -4.459439 1 Ce fyyy
100 -4.456579 1 Ce fyzz 93 -4.426950 1 Ce fxxy
24 -2.753170 1 Ce py 30 -1.509003 1 Ce py
90 -0.666549 1 Ce fyzz 83 -0.662990 1 Ce fxxy
88 -0.646056 1 Ce fyyy 131 0.374542 2 Cl py
Vector 46 Occ=0.000000D+00 E= 8.475361D-02
MO Center= -1.1D+00, 9.6D-06, 5.4D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.379048 1 Ce s 56 -5.190557 1 Ce dxx
59 -4.939417 1 Ce dyy 61 -4.943784 1 Ce dzz
10 -3.824840 1 Ce s 26 2.081958 1 Ce px
8 -1.732023 1 Ce s 129 -1.273265 2 Cl s
130 1.264013 2 Cl px 50 -1.120292 1 Ce dxx
Vector 47 Occ=0.000000D+00 E= 1.420344D-01
MO Center= 4.3D-01, -3.2D-05, -9.3D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.894243 1 Ce px 92 -5.247744 1 Ce fxxx
95 -5.186450 1 Ce fxyy 97 -5.171424 1 Ce fxzz
23 -3.472491 1 Ce px 129 -1.295677 2 Cl s
139 1.106500 2 Cl px 56 1.012966 1 Ce dxx
87 -0.719549 1 Ce fxzz 85 -0.712471 1 Ce fxyy
Vector 48 Occ=0.000000D+00 E= 1.848114D-01
MO Center= -4.8D-01, -4.4D-05, -2.1D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.057923 1 Ce dyz 113 -1.264195 1 Ce gyyyz
115 -1.261969 1 Ce gyzzz 106 -1.203157 1 Ce gxxyz
48 -0.652697 1 Ce dyz 42 0.333032 1 Ce dyz
36 0.250686 1 Ce dyz 54 -0.145413 1 Ce dyz
152 0.143719 2 Cl dyz 66 -0.059982 1 Ce fxyz
Vector 49 Occ=0.000000D+00 E= 1.898189D-01
MO Center= -4.8D-01, -3.3D-05, 1.4D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.090768 1 Ce dzz 59 -0.971652 1 Ce dyy
116 -0.648444 1 Ce gzzzz 112 0.627443 1 Ce gyyyy
107 -0.610269 1 Ce gxxzz 105 0.588676 1 Ce gxxyy
49 -0.327775 1 Ce dzz 47 0.324159 1 Ce dyy
9 -0.175028 1 Ce s 43 0.168023 1 Ce dzz
Vector 50 Occ=0.000000D+00 E= 2.362589D-01
MO Center= -3.9D-01, 3.3D-05, 3.5D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.502142 1 Ce dxz 111 -1.246837 1 Ce gxzzz
109 -1.239510 1 Ce gxyyz 104 -1.182329 1 Ce gxxxz
46 -0.633364 1 Ce dxz 28 -0.629678 1 Ce pz
31 0.408649 1 Ce pz 141 -0.389901 2 Cl pz
132 -0.378601 2 Cl pz 101 0.342477 1 Ce fzzz
Vector 51 Occ=0.000000D+00 E= 2.468612D-01
MO Center= -4.3D-01, 1.7D-04, 1.0D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.493765 1 Ce dxy 110 -1.230615 1 Ce gxyzz
108 -1.213989 1 Ce gxyyy 103 -1.151996 1 Ce gxxxy
45 -0.617495 1 Ce dxy 27 -0.537200 1 Ce py
140 -0.397333 2 Cl py 30 0.394712 1 Ce py
131 -0.363131 2 Cl py 39 0.313497 1 Ce dxy
Vector 52 Occ=0.000000D+00 E= 2.894887D-01
MO Center= -6.9D-01, 2.4D-04, -2.7D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.128272 1 Ce px 9 6.253736 1 Ce s
129 -4.384890 2 Cl s 23 -3.472884 1 Ce px
122 -3.071024 2 Cl s 95 -2.676125 1 Ce fxyy
92 -2.644710 1 Ce fxxx 97 -2.646397 1 Ce fxzz
56 2.140359 1 Ce dxx 29 1.940642 1 Ce px
Vector 53 Occ=0.000000D+00 E= 3.328480D-01
MO Center= 8.8D-01, 3.2D-02, -6.5D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.716180 1 Ce fxxy 27 -2.241909 1 Ce py
149 -0.917432 2 Cl dxy 100 0.838322 1 Ce fyzz
98 0.672374 1 Ce fyyy 140 -0.553007 2 Cl py
122 0.474499 2 Cl s 131 0.469291 2 Cl py
63 -0.439546 1 Ce fxxy 9 0.419067 1 Ce s
Vector 54 Occ=0.000000D+00 E= 3.330568D-01
MO Center= 2.4D+00, -3.3D-02, 9.8D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.375789 2 Cl s 9 3.031263 1 Ce s
139 -2.799330 2 Cl px 130 2.175528 2 Cl px
92 -1.651430 1 Ce fxxx 26 1.565589 1 Ce px
129 -1.524217 2 Cl s 56 -1.222978 1 Ce dxx
121 -1.089354 2 Cl s 95 -0.768190 1 Ce fxyy
Vector 55 Occ=0.000000D+00 E= 3.456911D-01
MO Center= 9.6D-01, -1.1D-04, -1.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.426597 1 Ce fxxz 28 -1.970500 1 Ce pz
99 1.091605 1 Ce fyyz 150 -0.945936 2 Cl dxz
141 -0.739007 2 Cl pz 132 0.615658 2 Cl pz
64 -0.504843 1 Ce fxxz 101 0.482129 1 Ce fzzz
104 0.363905 1 Ce gxxxz 58 -0.329924 1 Ce dxz
Vector 56 Occ=0.000000D+00 E= 3.596806D-01
MO Center= 9.1D-01, 1.2D-04, 2.8D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.308542 1 Ce fxyz 152 1.145706 2 Cl dyz
66 -0.802608 1 Ce fxyz 86 -0.729300 1 Ce fxyz
76 -0.430570 1 Ce fxyz 106 0.422207 1 Ce gxxyz
60 -0.340273 1 Ce dyz 146 0.244447 2 Cl dyz
113 0.137613 1 Ce gyyyz 115 0.134313 1 Ce gyzzz
Vector 57 Occ=0.000000D+00 E= 3.608170D-01
MO Center= 9.4D-01, 6.9D-05, -2.3D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.164799 1 Ce fxyy 97 -1.100955 1 Ce fxzz
153 -0.591455 2 Cl dzz 151 0.564323 2 Cl dyy
65 -0.416500 1 Ce fxyy 67 0.395960 1 Ce fxzz
87 0.369960 1 Ce fxzz 85 -0.367783 1 Ce fxyy
107 -0.237242 1 Ce gxxzz 75 -0.219966 1 Ce fxyy
Vector 58 Occ=0.000000D+00 E= 3.818921D-01
MO Center= 1.9D+00, -3.5D-05, -2.1D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.228469 2 Cl py 131 -1.419897 2 Cl py
27 -1.117211 1 Ce py 137 -1.100326 2 Cl py
93 0.742451 1 Ce fxxy 24 0.425318 1 Ce py
30 0.419657 1 Ce py 103 -0.343931 1 Ce gxxxy
100 0.331595 1 Ce fyzz 98 0.258929 1 Ce fyyy
Vector 59 Occ=0.000000D+00 E= 3.827923D-01
MO Center= 1.7D+00, -9.8D-05, 9.9D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.159871 2 Cl pz 132 -1.355882 2 Cl pz
28 -1.166732 1 Ce pz 138 -1.072370 2 Cl pz
94 0.847149 1 Ce fxxz 99 0.739123 1 Ce fyyz
25 0.441261 1 Ce pz 31 0.403118 1 Ce pz
104 -0.283099 1 Ce gxxxz 64 -0.216449 1 Ce fxxz
Vector 60 Occ=0.000000D+00 E= 4.118743D-01
MO Center= -4.4D-01, 9.7D-05, 1.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.028367 1 Ce fyyz 101 -1.112652 1 Ce fzzz
28 0.842535 1 Ce pz 69 -0.646411 1 Ce fyyz
94 -0.603761 1 Ce fxxz 89 -0.567395 1 Ce fyyz
79 -0.342557 1 Ce fyyz 141 -0.321503 2 Cl pz
150 0.227394 2 Cl dxz 64 0.188645 1 Ce fxxz
Vector 61 Occ=0.000000D+00 E= 4.284399D-01
MO Center= 2.0D+00, -2.8D-05, -4.8D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.682625 2 Cl s 129 -4.396163 2 Cl s
121 -3.586889 2 Cl s 26 2.914914 1 Ce px
148 -2.627483 2 Cl dxx 151 -2.073549 2 Cl dyy
153 -2.079402 2 Cl dzz 95 -1.473016 1 Ce fxyy
97 -1.473981 1 Ce fxzz 9 1.378360 1 Ce s
Vector 62 Occ=0.000000D+00 E= 4.397711D-01
MO Center= -5.4D-01, -2.7D-05, -1.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.214675 1 Ce fyzz 98 -0.968235 1 Ce fyyy
70 -0.759074 1 Ce fyzz 90 -0.657523 1 Ce fyzz
80 -0.394089 1 Ce fyzz 27 0.363695 1 Ce py
68 0.234665 1 Ce fyyy 93 -0.209204 1 Ce fxxy
88 0.182863 1 Ce fyyy 78 0.122512 1 Ce fyyy
Vector 63 Occ=0.000000D+00 E= 4.884173D-01
MO Center= 4.3D-01, -4.5D-05, 5.0D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.172950 1 Ce fxyz 152 -1.029332 2 Cl dyz
66 -0.906523 1 Ce fxyz 86 -0.730870 1 Ce fxyz
76 -0.481556 1 Ce fxyz 106 -0.465544 1 Ce gxxyz
146 -0.241806 2 Cl dyz 60 0.226356 1 Ce dyz
48 -0.032470 1 Ce dyz
Vector 64 Occ=0.000000D+00 E= 4.905434D-01
MO Center= 4.0D-01, 2.8D-05, -1.4D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.837743 1 Ce fxyy 97 -1.351542 1 Ce fxzz
151 -0.555246 2 Cl dyy 26 -0.518477 1 Ce px
67 0.467432 1 Ce fxzz 65 -0.464200 1 Ce fxyy
153 0.460946 2 Cl dzz 87 0.428721 1 Ce fxzz
85 -0.320605 1 Ce fxyy 92 0.268362 1 Ce fxxx
Vector 65 Occ=0.000000D+00 E= 5.521879D-01
MO Center= 5.3D-01, 7.0D-05, -4.0D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.492746 1 Ce s 26 -8.141883 1 Ce px
122 6.236926 2 Cl s 92 3.783826 1 Ce fxxx
97 3.311800 1 Ce fxzz 95 3.228580 1 Ce fxyy
56 -3.203618 1 Ce dxx 59 -2.874515 1 Ce dyy
61 -2.860773 1 Ce dzz 121 -2.384257 2 Cl s
Vector 66 Occ=0.000000D+00 E= 5.684020D-01
MO Center= -5.6D-01, 4.6D-06, 9.1D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.940983 1 Ce pz 99 -9.633212 1 Ce fyyz
101 -9.596228 1 Ce fzzz 94 -9.363190 1 Ce fxxz
84 -1.992807 1 Ce fxxz 91 -1.971066 1 Ce fzzz
89 -1.958291 1 Ce fyyz 25 -1.839761 1 Ce pz
22 1.217393 1 Ce pz 31 -0.938793 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 5.717234D-01
MO Center= -5.6D-01, -3.8D-05, 2.4D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.950009 1 Ce py 100 -9.649956 1 Ce fyzz
98 -9.596789 1 Ce fyyy 93 -9.391318 1 Ce fxxy
83 -2.001477 1 Ce fxxy 88 -1.991870 1 Ce fyyy
90 -1.966194 1 Ce fyzz 24 -1.812710 1 Ce py
21 1.218391 1 Ce py 30 -0.938365 1 Ce py
Vector 68 Occ=0.000000D+00 E= 5.904079D-01
MO Center= -1.3D+00, 1.6D-04, -2.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.182637 1 Ce px 9 8.441159 1 Ce s
92 -7.585473 1 Ce fxxx 97 -7.046324 1 Ce fxzz
95 -6.945288 1 Ce fxyy 59 -2.729056 1 Ce dyy
61 -2.714188 1 Ce dzz 56 -2.524813 1 Ce dxx
85 -1.614708 1 Ce fxyy 87 -1.581893 1 Ce fxzz
Vector 69 Occ=0.000000D+00 E= 6.438184D-01
MO Center= 5.1D-01, -2.8D-04, -3.4D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.661569 1 Ce fxxy 27 1.578053 1 Ce py
149 1.297510 2 Cl dxy 100 -1.163438 1 Ce fyzz
98 -1.115876 1 Ce fyyy 57 1.060544 1 Ce dxy
103 -1.016563 1 Ce gxxxy 140 -0.933345 2 Cl py
24 -0.677698 1 Ce py 51 0.423240 1 Ce dxy
Vector 70 Occ=0.000000D+00 E= 6.530906D-01
MO Center= 4.2D-01, 6.1D-06, -3.8D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.845603 1 Ce fxxz 28 1.324548 1 Ce pz
150 1.263574 2 Cl dxz 99 -1.101939 1 Ce fyyz
58 1.019096 1 Ce dxz 104 -0.997586 1 Ce gxxxz
101 -0.979742 1 Ce fzzz 141 -0.910805 2 Cl pz
25 -0.616523 1 Ce pz 64 -0.464118 1 Ce fxxz
Vector 71 Occ=0.000000D+00 E= 6.911207D-01
MO Center= 1.3D-01, 1.1D-04, 2.1D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 19.605997 1 Ce px 95 -10.529199 1 Ce fxyy
97 -10.538646 1 Ce fxzz 92 -8.089479 1 Ce fxxx
23 -4.623387 1 Ce px 122 -3.438198 2 Cl s
56 2.724328 1 Ce dxx 129 -1.524375 2 Cl s
82 -1.142527 1 Ce fxxx 121 0.953013 2 Cl s
Vector 72 Occ=0.000000D+00 E= 8.543668D-01
MO Center= 6.2D-01, 8.4D-06, 2.8D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.358041 2 Cl s 23 2.949810 1 Ce px
121 -2.946491 2 Cl s 139 -2.748370 2 Cl px
56 -2.395385 1 Ce dxx 26 -2.200843 1 Ce px
151 -2.045986 2 Cl dyy 153 -2.044865 2 Cl dzz
92 -1.791588 1 Ce fxxx 85 -1.189917 1 Ce fxyy
Vector 73 Occ=0.000000D+00 E= 1.151185D+00
MO Center= -5.4D-01, -5.1D-06, -1.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.278224 1 Ce gyyzz 116 -0.906035 1 Ce gzzzz
112 -0.673392 1 Ce gyyyy 105 -0.434973 1 Ce gxxyy
107 0.408722 1 Ce gxxzz 8 -0.331356 1 Ce s
55 0.215116 1 Ce dzz 7 -0.172860 1 Ce s
26 -0.138516 1 Ce px 53 0.115512 1 Ce dyy
Vector 74 Occ=0.000000D+00 E= 1.151328D+00
MO Center= -5.4D-01, -2.8D-06, -1.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 3.118408 1 Ce gyyyz 115 -2.794393 1 Ce gyzzz
106 0.234790 1 Ce gxxyz 54 -0.210473 1 Ce dyz
60 -0.041434 1 Ce dyz 48 0.026659 1 Ce dyz
Vector 75 Occ=0.000000D+00 E= 1.153063D+00
MO Center= -5.3D-01, 1.2D-05, 2.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.267098 1 Ce gxyyz 111 -2.098165 1 Ce gxzzz
104 0.070771 1 Ce gxxxz 52 -0.030072 1 Ce dxz
89 -0.026529 1 Ce fyyz
Vector 76 Occ=0.000000D+00 E= 1.156584D+00
MO Center= -5.3D-01, 2.1D-05, 3.5D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.296925 1 Ce gxyzz 108 -2.069103 1 Ce gxyyy
27 -0.031205 1 Ce py 100 0.031350 1 Ce fyzz
103 -0.026785 1 Ce gxxxy
Vector 77 Occ=0.000000D+00 E= 1.165884D+00
MO Center= -4.8D-01, -3.3D-05, -4.4D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.460323 1 Ce gxxyy 107 -3.468196 1 Ce gxxzz
114 0.594843 1 Ce gyyzz 112 -0.505435 1 Ce gyyyy
116 0.290562 1 Ce gzzzz 55 0.215817 1 Ce dzz
53 -0.177865 1 Ce dyy 153 0.084355 2 Cl dzz
151 -0.079233 2 Cl dyy 95 0.074009 1 Ce fxyy
Vector 78 Occ=0.000000D+00 E= 1.166530D+00
MO Center= -4.8D-01, -2.6D-05, -2.3D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.127260 1 Ce gxxyz 113 -0.691139 1 Ce gyyyz
115 -0.621693 1 Ce gyzzz 54 -0.576659 1 Ce dyz
152 -0.164084 2 Cl dyz 146 -0.122919 2 Cl dyz
96 0.118878 1 Ce fxyz 48 0.108625 1 Ce dyz
60 -0.085682 1 Ce dyz 36 0.042680 1 Ce dyz
Vector 79 Occ=0.000000D+00 E= 1.230588D+00
MO Center= -5.4D-01, -2.9D-05, -4.2D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.098394 1 Ce dyz 115 -5.901430 1 Ce gyzzz
113 -5.718066 1 Ce gyyyz 106 -5.199670 1 Ce gxxyz
60 1.329663 1 Ce dyz 48 -1.206729 1 Ce dyz
36 -0.571381 1 Ce dyz 42 0.207371 1 Ce dyz
152 -0.033741 2 Cl dyz
Vector 80 Occ=0.000000D+00 E= 1.234486D+00
MO Center= -5.4D-01, -1.5D-05, 1.3D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.562125 1 Ce dyy 55 -3.561129 1 Ce dzz
112 -2.908701 1 Ce gyyyy 116 2.880209 1 Ce gzzzz
105 -2.707342 1 Ce gxxyy 107 2.712300 1 Ce gxxzz
59 0.670920 1 Ce dyy 61 -0.660288 1 Ce dzz
49 0.612561 1 Ce dzz 47 -0.600677 1 Ce dyy
Vector 81 Occ=0.000000D+00 E= 1.241247D+00
MO Center= -3.9D-01, 4.6D-05, -3.7D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.394196 1 Ce gxyyz 111 5.317917 1 Ce gxzzz
52 -4.056552 1 Ce dxz 58 -1.202853 1 Ce dxz
104 0.737758 1 Ce gxxxz 46 0.718272 1 Ce dxz
28 -0.689588 1 Ce pz 99 0.432780 1 Ce fyyz
101 0.416167 1 Ce fzzz 150 -0.379228 2 Cl dxz
Vector 82 Occ=0.000000D+00 E= 1.242790D+00
MO Center= -3.3D-01, 1.7D-05, 4.5D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.809169 1 Ce gxyyy 110 4.737978 1 Ce gxyzz
51 -3.186562 1 Ce dxy 57 -1.042756 1 Ce dxy
27 -0.694640 1 Ce py 45 0.576245 1 Ce dxy
149 -0.436974 2 Cl dxy 100 0.424259 1 Ce fyzz
98 0.411435 1 Ce fyyy 140 0.278435 2 Cl py
Vector 83 Occ=0.000000D+00 E= 1.275033D+00
MO Center= -3.1D-01, 1.4D-04, 4.0D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.913465 1 Ce px 105 -3.525377 1 Ce gxxyy
107 -3.530151 1 Ce gxxzz 114 2.525932 1 Ce gyyzz
95 -2.453161 1 Ce fxyy 97 -2.440104 1 Ce fxzz
122 -2.070524 2 Cl s 50 1.952931 1 Ce dxx
9 1.674443 1 Ce s 92 -1.670585 1 Ce fxxx
Vector 84 Occ=0.000000D+00 E= 1.275188D+00
MO Center= -2.5D-01, 6.3D-06, -3.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.544233 1 Ce gxxxz 52 -5.896250 1 Ce dxz
111 3.539699 1 Ce gxzzz 109 3.432532 1 Ce gxyyz
58 -1.069371 1 Ce dxz 46 1.000093 1 Ce dxz
28 0.815542 1 Ce pz 34 0.468551 1 Ce dxz
99 -0.437507 1 Ce fyyz 101 -0.439507 1 Ce fzzz
Vector 85 Occ=0.000000D+00 E= 1.283930D+00
MO Center= -3.1D-01, -1.3D-04, 1.5D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -6.580272 1 Ce gxxxy 51 6.398120 1 Ce dxy
110 -4.240368 1 Ce gxyzz 108 -4.216235 1 Ce gxyyy
57 1.237877 1 Ce dxy 45 -1.082548 1 Ce dxy
27 -0.920753 1 Ce py 33 -0.514126 1 Ce dxy
98 0.507394 1 Ce fyyy 100 0.504413 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.453378D+00
MO Center= 3.3D-01, -1.0D-05, -2.2D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.514936 2 Cl s 26 -5.491648 1 Ce px
9 3.164825 1 Ce s 95 3.142281 1 Ce fxyy
97 3.136400 1 Ce fxzz 102 -2.832741 1 Ce gxxxx
50 2.666747 1 Ce dxx 23 -2.615448 1 Ce px
92 2.520899 1 Ce fxxx 114 2.339557 1 Ce gyyzz
Vector 87 Occ=0.000000D+00 E= 1.646719D+00
MO Center= 1.8D+00, -4.7D-06, -8.4D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.943574 2 Cl s 26 4.506949 1 Ce px
148 -4.199633 2 Cl dxx 151 -3.849281 2 Cl dyy
153 -3.849550 2 Cl dzz 23 3.345799 1 Ce px
95 -3.235201 1 Ce fxyy 97 -3.225428 1 Ce fxzz
82 -2.359723 1 Ce fxxx 92 -2.351855 1 Ce fxxx
Vector 88 Occ=0.000000D+00 E= 1.687023D+00
MO Center= -5.5D-01, -6.7D-07, 8.1D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.117269 1 Ce pz 25 11.213111 1 Ce pz
94 -10.285188 1 Ce fxxz 99 -10.282119 1 Ce fyyz
101 -10.285328 1 Ce fzzz 84 -7.382983 1 Ce fxxz
89 -7.375987 1 Ce fyyz 91 -7.372184 1 Ce fzzz
19 -2.078699 1 Ce pz 74 -1.160253 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.690401D+00
MO Center= -5.5D-01, -2.3D-06, -3.8D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.049723 1 Ce py 24 11.148115 1 Ce py
93 -10.260778 1 Ce fxxy 98 -10.242884 1 Ce fyyy
100 -10.228826 1 Ce fyzz 90 -7.342290 1 Ce fyzz
83 -7.295394 1 Ce fxxy 88 -7.323247 1 Ce fyyy
18 -2.056448 1 Ce py 73 -1.164871 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.754339D+00
MO Center= -7.0D-01, -3.5D-06, 2.3D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.273807 1 Ce px 92 -11.680760 1 Ce fxxx
95 -10.945810 1 Ce fxyy 97 -10.915398 1 Ce fxzz
23 9.557924 1 Ce px 87 -6.864936 1 Ce fxzz
82 -6.799807 1 Ce fxxx 85 -6.795159 1 Ce fxyy
9 3.192637 1 Ce s 17 -1.885917 1 Ce px
Vector 91 Occ=0.000000D+00 E= 1.958659D+00
MO Center= -5.4D-01, -5.2D-06, -3.9D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.938572 1 Ce fyyz 99 -1.341362 1 Ce fyyz
91 -1.126722 1 Ce fzzz 69 -0.988015 1 Ce fyyz
79 -0.942834 1 Ce fyyz 101 0.566365 1 Ce fzzz
84 0.416166 1 Ce fxxz 71 0.368542 1 Ce fzzz
81 0.348024 1 Ce fzzz 94 -0.207955 1 Ce fxxz
Vector 92 Occ=0.000000D+00 E= 1.961401D+00
MO Center= -5.4D-01, -2.6D-07, -9.0D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.017324 1 Ce fyzz 100 -1.467611 1 Ce fyzz
70 -1.079189 1 Ce fyzz 88 -1.040665 1 Ce fyyy
80 -1.022797 1 Ce fyzz 98 0.422134 1 Ce fyyy
68 0.348455 1 Ce fyyy 78 0.322556 1 Ce fyyy
83 -0.110760 1 Ce fxxy 27 0.069028 1 Ce py
Vector 93 Occ=0.000000D+00 E= 1.964338D+00
MO Center= -5.0D-01, -1.4D-05, -2.3D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.540151 1 Ce fxyy 87 -2.388335 1 Ce fxzz
97 1.302290 1 Ce fxzz 95 -0.977655 1 Ce fxyy
65 -0.868055 1 Ce fxyy 67 0.869518 1 Ce fxzz
77 0.827475 1 Ce fxzz 75 -0.804239 1 Ce fxyy
26 -0.273504 1 Ce px 92 0.153314 1 Ce fxxx
Vector 94 Occ=0.000000D+00 E= 1.974522D+00
MO Center= -4.9D-01, -1.3D-05, -2.5D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.934339 1 Ce fxyz 96 -2.279733 1 Ce fxyz
66 -1.727764 1 Ce fxyz 76 -1.644861 1 Ce fxyz
146 0.238322 2 Cl dyz 106 0.076326 1 Ce gxxyz
152 -0.048308 2 Cl dyz
Vector 95 Occ=0.000000D+00 E= 2.021280D+00
MO Center= -4.4D-01, 1.9D-05, -1.6D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.239694 1 Ce fxxy 93 -1.365883 1 Ce fxxy
63 -1.029997 1 Ce fxxy 73 -0.946847 1 Ce fxxy
98 0.792081 1 Ce fyyy 88 -0.746117 1 Ce fyyy
100 0.741462 1 Ce fyzz 27 -0.735729 1 Ce py
90 -0.643490 1 Ce fyzz 108 0.392004 1 Ce gxyyy
Vector 96 Occ=0.000000D+00 E= 2.025061D+00
MO Center= -4.3D-01, 6.7D-06, 3.8D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.152818 1 Ce fxxz 94 -1.414040 1 Ce fxxz
89 -1.137255 1 Ce fyyz 64 -1.053394 1 Ce fxxz
74 -0.975785 1 Ce fxxz 99 0.864865 1 Ce fyyz
101 0.630136 1 Ce fzzz 91 -0.621936 1 Ce fzzz
28 -0.602045 1 Ce pz 69 0.414259 1 Ce fyyz
Vector 97 Occ=0.000000D+00 E= 2.151196D+00
MO Center= -3.5D-01, -2.1D-05, -6.7D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.375780 1 Ce px 122 -4.626918 2 Cl s
95 -4.000060 1 Ce fxyy 97 -3.992548 1 Ce fxzz
23 -2.144682 1 Ce px 85 2.013721 1 Ce fxyy
87 1.998666 1 Ce fxzz 56 1.953543 1 Ce dxx
139 1.386933 2 Cl px 82 -1.352812 1 Ce fxxx
Vector 98 Occ=0.000000D+00 E= 2.199304D+00
MO Center= 2.0D+00, -1.3D-06, -8.5D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.110686 2 Cl pz 135 1.969900 2 Cl pz
28 -1.398305 1 Ce pz 141 1.228008 2 Cl pz
94 0.976067 1 Ce fxxz 125 -0.778820 2 Cl pz
99 0.688932 1 Ce fyyz 101 0.690998 1 Ce fzzz
132 -0.584103 2 Cl pz 104 0.573817 1 Ce gxxxz
Vector 99 Occ=0.000000D+00 E= 2.199463D+00
MO Center= 2.0D+00, -1.5D-06, 1.1D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.110807 2 Cl py 134 1.970082 2 Cl py
27 -1.388197 1 Ce py 140 1.228169 2 Cl py
93 0.968878 1 Ce fxxy 124 -0.778905 2 Cl py
98 0.683406 1 Ce fyyy 100 0.686528 1 Ce fyzz
131 -0.584002 2 Cl py 103 0.569594 1 Ce gxxxy
Vector 100 Occ=0.000000D+00 E= 2.277780D+00
MO Center= -7.2D-03, 8.6D-06, 1.7D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.721737 1 Ce gxxyy 107 -3.687492 1 Ce gxxzz
8 3.641034 1 Ce s 114 -3.601675 1 Ce gyyzz
9 -2.888051 1 Ce s 53 2.139896 1 Ce dyy
55 2.096130 1 Ce dzz 50 1.912140 1 Ce dxx
47 -1.869024 1 Ce dyy 49 -1.853680 1 Ce dzz
Vector 101 Occ=0.000000D+00 E= 2.307296D+00
MO Center= 1.9D+00, 8.6D-07, 2.7D-06, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.952437 2 Cl dyy 147 -0.951410 2 Cl dzz
151 -0.615434 2 Cl dyy 153 0.608602 2 Cl dzz
85 -0.359788 1 Ce fxyy 87 0.343744 1 Ce fxzz
97 -0.318317 1 Ce fxzz 95 0.287934 1 Ce fxyy
107 -0.287510 1 Ce gxxzz 105 0.229500 1 Ce gxxyy
Vector 102 Occ=0.000000D+00 E= 2.307512D+00
MO Center= 1.9D+00, 6.9D-07, 4.6D-08, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.902822 2 Cl dyz 152 -1.223843 2 Cl dyz
86 -0.726825 1 Ce fxyz 96 0.616656 1 Ce fxyz
106 0.516718 1 Ce gxxyz 66 0.219845 1 Ce fxyz
76 0.193810 1 Ce fxyz 113 -0.156900 1 Ce gyyyz
115 -0.156276 1 Ce gyzzz 60 0.115700 1 Ce dyz
Vector 103 Occ=0.000000D+00 E= 2.471953D+00
MO Center= 1.6D+00, -1.9D-04, -2.1D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.736462 1 Ce px 122 -2.470508 2 Cl s
92 -2.147596 1 Ce fxxx 85 -1.770788 1 Ce fxyy
87 -1.763243 1 Ce fxzz 23 1.734840 1 Ce px
136 -1.651861 2 Cl px 9 -1.624394 1 Ce s
8 1.335852 1 Ce s 102 -1.300389 1 Ce gxxxx
Vector 104 Occ=0.000000D+00 E= 2.474651D+00
MO Center= 1.8D+00, 2.0D-07, 2.0D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.895995 2 Cl dxz 150 -1.637955 2 Cl dxz
104 -1.052284 1 Ce gxxxz 28 -0.844012 1 Ce pz
94 -0.820604 1 Ce fxxz 84 0.718554 1 Ce fxxz
99 0.563932 1 Ce fyyz 101 0.561049 1 Ce fzzz
58 -0.457587 1 Ce dxz 25 0.411476 1 Ce pz
Vector 105 Occ=0.000000D+00 E= 2.474949D+00
MO Center= 1.8D+00, 1.9D-04, 1.2D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.895870 2 Cl dxy 149 -1.638094 2 Cl dxy
103 -1.041814 1 Ce gxxxy 27 -0.857656 1 Ce py
93 -0.813927 1 Ce fxxy 83 0.725829 1 Ce fxxy
98 0.571263 1 Ce fyyy 100 0.568720 1 Ce fyzz
57 -0.459613 1 Ce dxy 24 0.403480 1 Ce py
Vector 106 Occ=0.000000D+00 E= 2.898656D+00
MO Center= 1.4D+00, 7.1D-07, -5.6D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -3.364979 2 Cl s 26 3.314969 1 Ce px
102 2.806962 1 Ce gxxxx 136 2.372351 2 Cl px
50 -1.993218 1 Ce dxx 95 -1.947274 1 Ce fxyy
97 -1.944676 1 Ce fxzz 121 1.790256 2 Cl s
133 -1.611609 2 Cl px 56 1.545450 1 Ce dxx
Vector 107 Occ=0.000000D+00 E= 3.751185D+00
MO Center= -5.4D-01, -2.7D-04, 1.7D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.196317 1 Ce dzz 53 6.123776 1 Ce dyy
116 3.673368 1 Ce gzzzz 105 -3.645421 1 Ce gxxyy
107 3.624977 1 Ce gxxzz 112 -3.628204 1 Ce gyyyy
49 3.340042 1 Ce dzz 47 -3.300254 1 Ce dyy
43 -0.937958 1 Ce dzz 41 0.926691 1 Ce dyy
Vector 108 Occ=0.000000D+00 E= 3.756758D+00
MO Center= -5.9D-01, -1.1D-03, -1.8D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.116220 1 Ce pz 84 -14.242681 1 Ce fxxz
89 -14.242568 1 Ce fyyz 91 -14.245800 1 Ce fzzz
28 11.464122 1 Ce pz 22 8.752292 1 Ce pz
94 -7.976269 1 Ce fxxz 99 -7.976210 1 Ce fyyz
101 -7.975401 1 Ce fzzz 19 -5.331419 1 Ce pz
Vector 109 Occ=0.000000D+00 E= 3.760496D+00
MO Center= -6.0D-01, 8.5D-05, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 17.972269 1 Ce py 83 -13.388443 1 Ce fxxy
88 -13.380843 1 Ce fyyy 90 -13.375417 1 Ce fyzz
27 10.784586 1 Ce py 21 8.192366 1 Ce py
93 -7.501239 1 Ce fxxy 98 -7.505720 1 Ce fyyy
100 -7.506112 1 Ce fyzz 18 -5.013358 1 Ce py
Vector 110 Occ=0.000000D+00 E= 3.760674D+00
MO Center= -5.5D-01, 1.3D-03, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 11.626322 1 Ce dyz 106 -6.867247 1 Ce gxxyz
113 -6.891825 1 Ce gyyyz 115 -6.886942 1 Ce gyzzz
24 -6.337444 1 Ce py 48 -6.267280 1 Ce dyz
83 4.721428 1 Ce fxxy 88 4.718649 1 Ce fyyy
90 4.716742 1 Ce fyzz 27 -3.803779 1 Ce py
Vector 111 Occ=0.000000D+00 E= 3.783171D+00
MO Center= -4.7D-01, -7.5D-04, -3.7D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.413498 1 Ce dxy 103 -7.481388 1 Ce gxxxy
108 -7.385535 1 Ce gxyyy 110 -7.388597 1 Ce gxyzz
45 -6.628487 1 Ce dxy 24 -2.753999 1 Ce py
83 2.106730 1 Ce fxxy 88 2.093430 1 Ce fyyy
90 2.094683 1 Ce fyzz 39 1.848861 1 Ce dxy
Vector 112 Occ=0.000000D+00 E= 3.792313D+00
MO Center= -4.9D-01, -1.8D-05, -4.3D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.476577 1 Ce dxz 104 -7.513225 1 Ce gxxxz
109 -7.424298 1 Ce gxyyz 111 -7.421801 1 Ce gxzzz
46 -6.668729 1 Ce dxz 25 -2.003501 1 Ce pz
40 1.863128 1 Ce dxz 84 1.544147 1 Ce fxxz
89 1.532918 1 Ce fyyz 91 1.533630 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 3.798481D+00
MO Center= -3.8D-01, 7.5D-04, 1.5D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.607517 1 Ce px 82 -14.387560 1 Ce fxxx
85 -14.274537 1 Ce fxyy 87 -14.261744 1 Ce fxzz
26 13.711652 1 Ce px 95 -9.123196 1 Ce fxyy
97 -9.128741 1 Ce fxzz 20 8.698017 1 Ce px
92 -8.628145 1 Ce fxxx 17 -5.342558 1 Ce px
Vector 114 Occ=0.000000D+00 E= 3.957783D+00
MO Center= -5.7D-01, -1.1D-05, 2.6D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 8.106329 1 Ce dxx 102 -5.575542 1 Ce gxxxx
26 4.638983 1 Ce px 114 4.523506 1 Ce gyyzz
44 -4.234143 1 Ce dxx 53 -4.031265 1 Ce dyy
55 -3.956955 1 Ce dzz 23 3.797314 1 Ce px
92 -3.559353 1 Ce fxxx 85 -3.065779 1 Ce fxyy
Vector 115 Occ=0.000000D+00 E= 4.413848D+00
MO Center= 1.9D+00, 5.6D-07, 1.1D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.762131 2 Cl s 121 7.117755 2 Cl s
151 -4.006644 2 Cl dyy 153 -4.006676 2 Cl dzz
148 -3.929182 2 Cl dxx 120 -3.627773 2 Cl s
142 -3.208553 2 Cl dxx 145 -3.189521 2 Cl dyy
147 -3.189503 2 Cl dzz 26 -2.943940 1 Ce px
Vector 116 Occ=0.000000D+00 E= 6.364829D+00
MO Center= -5.4D-01, 7.4D-06, -1.3D-05, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.171472 1 Ce fyyz 69 -2.087219 1 Ce fyyz
89 -2.016039 1 Ce fyyz 81 -1.422367 1 Ce fzzz
74 0.968363 1 Ce fxxz 71 0.909262 1 Ce fzzz
91 0.797315 1 Ce fzzz 84 -0.696140 1 Ce fxxz
64 -0.637064 1 Ce fxxz 99 0.535846 1 Ce fyyz
Vector 117 Occ=0.000000D+00 E= 6.401279D+00
MO Center= -5.4D-01, -1.3D-05, 3.8D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.471244 1 Ce fxxy 63 -2.251582 1 Ce fxxy
83 -2.232983 1 Ce fxxy 78 -1.304840 1 Ce fyyy
68 0.837046 1 Ce fyyy 88 0.790254 1 Ce fyyy
93 0.713558 1 Ce fxxy 98 -0.388057 1 Ce fyyy
80 0.377157 1 Ce fyzz 70 -0.261216 1 Ce fyzz
Vector 118 Occ=0.000000D+00 E= 6.424864D+00
MO Center= -5.4D-01, -1.9D-06, -3.0D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.832057 1 Ce fxyz 66 -3.817680 1 Ce fxyz
86 -3.576459 1 Ce fxyz 96 1.104435 1 Ce fxyz
152 -0.051177 2 Cl dyz
Vector 119 Occ=0.000000D+00 E= 6.446439D+00
MO Center= -5.4D-01, -3.1D-05, 2.4D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.048467 1 Ce fxzz 75 2.777549 1 Ce fxyy
67 2.005512 1 Ce fxzz 87 1.981083 1 Ce fxzz
65 -1.787738 1 Ce fxyy 85 -1.589861 1 Ce fxyy
97 -0.645048 1 Ce fxzz 95 0.456638 1 Ce fxyy
23 -0.152757 1 Ce px 72 0.151541 1 Ce fxxx
Vector 120 Occ=0.000000D+00 E= 6.452587D+00
MO Center= -5.4D-01, 2.1D-05, 4.3D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.648568 1 Ce fyzz 70 -2.390822 1 Ce fyzz
90 -2.311263 1 Ce fyzz 73 -1.340927 1 Ce fxxy
63 0.849256 1 Ce fxxy 78 -0.811332 1 Ce fyyy
83 0.774683 1 Ce fxxy 100 0.712440 1 Ce fyzz
68 0.515339 1 Ce fyyy 88 0.413308 1 Ce fyyy
Vector 121 Occ=0.000000D+00 E= 6.459471D+00
MO Center= -5.4D-01, -1.6D-06, -5.1D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.557656 1 Ce fxxz 64 -2.322029 1 Ce fxxz
84 -2.328979 1 Ce fxxz 79 -1.875151 1 Ce fyyz
69 1.205256 1 Ce fyyz 89 1.090019 1 Ce fyyz
94 0.722694 1 Ce fxxz 81 -0.609990 1 Ce fzzz
99 -0.502404 1 Ce fyyz 71 0.373002 1 Ce fzzz
Vector 122 Occ=0.000000D+00 E= 6.569929D+00
MO Center= -5.4D-01, 2.4D-05, 5.7D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.452414 1 Ce fxyy 26 2.316697 1 Ce px
77 -2.015523 1 Ce fxzz 122 -1.918295 2 Cl s
85 1.855003 1 Ce fxyy 95 -1.649308 1 Ce fxyy
72 1.623010 1 Ce fxxx 65 1.602047 1 Ce fxyy
87 1.587997 1 Ce fxzz 97 -1.567034 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.313241D+00
MO Center= -5.4D-01, -9.1D-06, 2.7D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.221488 1 Ce gxxyy 107 -3.233365 1 Ce gxxzz
8 3.044636 1 Ce s 44 -3.045639 1 Ce dxx
114 -2.982893 1 Ce gyyzz 49 -2.886524 1 Ce dzz
47 -2.864351 1 Ce dyy 50 2.599567 1 Ce dxx
5 2.559926 1 Ce s 4 -2.423417 1 Ce s
Vector 124 Occ=0.000000D+00 E= 7.983657D+00
MO Center= -5.4D-01, -1.5D-06, -1.2D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.680200 1 Ce pz 25 17.444187 1 Ce pz
84 -15.793598 1 Ce fxxz 89 -15.796853 1 Ce fyyz
91 -15.802042 1 Ce fzzz 19 -11.942796 1 Ce pz
28 7.639974 1 Ce pz 74 -6.743028 1 Ce fxxz
79 -6.738533 1 Ce fyyz 81 -6.729165 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 7.987173D+00
MO Center= -5.4D-01, 3.3D-06, -6.0D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.732939 1 Ce py 24 17.473010 1 Ce py
83 -15.828740 1 Ce fxxy 88 -15.826101 1 Ce fyyy
90 -15.825715 1 Ce fyzz 18 -11.922536 1 Ce py
27 7.651865 1 Ce py 73 -6.763308 1 Ce fxxy
78 -6.767032 1 Ce fyyy 80 -6.775062 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.020751D+00
MO Center= -5.3D-01, 5.9D-06, 9.2D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.911834 1 Ce px 23 17.588224 1 Ce px
82 -16.272433 1 Ce fxxx 85 -16.187217 1 Ce fxyy
87 -16.182253 1 Ce fxzz 17 -12.139875 1 Ce px
26 9.550098 1 Ce px 75 -6.846987 1 Ce fxyy
77 -6.861482 1 Ce fxzz 72 -6.776683 1 Ce fxxx
Vector 127 Occ=0.000000D+00 E= 1.053858D+01
MO Center= -5.4D-01, -5.2D-06, -2.9D-06, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.406608 1 Ce dzz 53 4.145245 1 Ce dyy
49 3.745955 1 Ce dzz 43 -3.613837 1 Ce dzz
47 -3.558683 1 Ce dyy 41 3.424288 1 Ce dyy
105 -2.461336 1 Ce gxxyy 116 2.440886 1 Ce gzzzz
112 -2.300891 1 Ce gyyyy 107 2.271340 1 Ce gxxzz
Vector 128 Occ=0.000000D+00 E= 1.054036D+01
MO Center= -5.4D-01, -2.9D-06, -1.5D-05, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.563123 1 Ce dyz 48 -7.311535 1 Ce dyz
42 7.045970 1 Ce dyz 106 -4.744657 1 Ce gxxyz
113 -4.749706 1 Ce gyyyz 115 -4.745215 1 Ce gyzzz
36 -3.504947 1 Ce dyz 60 0.404560 1 Ce dyz
51 -0.032864 1 Ce dxy 45 0.027780 1 Ce dxy
Vector 129 Occ=0.000000D+00 E= 1.055727D+01
MO Center= -5.4D-01, 4.5D-06, 2.9D-06, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.739069 1 Ce dxz 46 -7.388661 1 Ce dxz
40 7.073951 1 Ce dxz 104 -4.904316 1 Ce gxxxz
109 -4.872418 1 Ce gxyyz 111 -4.869119 1 Ce gxzzz
34 -3.509498 1 Ce dxz 58 0.474437 1 Ce dxz
28 -0.081191 1 Ce pz 132 -0.071668 2 Cl pz
Vector 130 Occ=0.000000D+00 E= 1.056755D+01
MO Center= -5.3D-01, 2.7D-06, 1.6D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.742997 1 Ce dxy 45 -7.393756 1 Ce dxy
39 7.075570 1 Ce dxy 103 -4.909113 1 Ce gxxxy
108 -4.870354 1 Ce gxyyy 110 -4.872305 1 Ce gxyzz
33 -3.508145 1 Ce dxy 57 0.475046 1 Ce dxy
21 -0.121016 1 Ce py 27 -0.101310 1 Ce py
Vector 131 Occ=0.000000D+00 E= 1.069103D+01
MO Center= -5.4D-01, 2.5D-06, -1.9D-06, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.693125 1 Ce dxx 44 -4.657604 1 Ce dxx
38 4.198576 1 Ce dxx 102 -3.487792 1 Ce gxxxx
114 3.028866 1 Ce gyyzz 53 -3.013560 1 Ce dyy
55 -2.590074 1 Ce dzz 47 2.304319 1 Ce dyy
41 -2.228854 1 Ce dyy 32 -2.063390 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.426385D+01
MO Center= 2.0D+00, -1.6D-09, -3.2D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.900948 2 Cl s 122 4.252968 2 Cl s
119 -3.152356 2 Cl s 142 -2.539769 2 Cl dxx
145 -2.534335 2 Cl dyy 147 -2.534332 2 Cl dzz
151 -1.825623 2 Cl dyy 153 -1.825623 2 Cl dzz
148 -1.805459 2 Cl dxx 120 1.421881 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.696260D+01
MO Center= -5.4D-01, 4.5D-09, -2.0D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.384642 1 Ce pz 74 -16.207085 1 Ce fxxz
79 -16.203555 1 Ce fyyz 81 -16.203663 1 Ce fzzz
25 12.297785 1 Ce pz 84 -12.229095 1 Ce fxxz
89 -12.231514 1 Ce fyyz 91 -12.231181 1 Ce fzzz
19 10.029212 1 Ce pz 16 8.625687 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.698245D+01
MO Center= -5.4D-01, -2.5D-06, 8.8D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.339862 1 Ce py 73 -16.192509 1 Ce fxxy
78 -16.189817 1 Ce fyyy 80 -16.194065 1 Ce fyzz
24 12.270177 1 Ce py 83 -12.203690 1 Ce fxxy
88 -12.205352 1 Ce fyyy 90 -12.202712 1 Ce fyzz
18 10.050890 1 Ce py 15 8.622687 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.701390D+01
MO Center= -5.4D-01, 2.2D-06, 1.9D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.647392 1 Ce px 72 -16.295277 1 Ce fxxx
75 -16.308228 1 Ce fxyy 77 -16.313254 1 Ce fxzz
82 -12.567498 1 Ce fxxx 85 -12.537692 1 Ce fxyy
87 -12.534387 1 Ce fxzz 23 12.428351 1 Ce px
17 9.890748 1 Ce px 14 8.649242 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.463896D+01
MO Center= -5.3D-01, 3.3D-07, 1.9D-07, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.976098 1 Ce s 4 -24.665895 1 Ce s
32 -12.808644 1 Ce dxx 35 -12.787254 1 Ce dyy
37 -12.789319 1 Ce dzz 3 12.289061 1 Ce s
2 -4.674005 1 Ce s 6 4.467082 1 Ce s
7 2.729707 1 Ce s 44 -2.124268 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.583104D+01
MO Center= 2.0D+00, 1.5D-09, 4.2D-08, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.441682 2 Cl pz 125 3.406337 2 Cl pz
135 -2.416706 2 Cl pz 138 1.259237 2 Cl pz
141 -0.606673 2 Cl pz 28 0.480003 1 Ce pz
94 -0.299602 1 Ce fxxz 132 0.294994 2 Cl pz
99 -0.232090 1 Ce fyyz 101 -0.232078 1 Ce fzzz
Vector 138 Occ=0.000000D+00 E= 2.583128D+01
MO Center= 2.0D+00, 2.3D-08, 1.9D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.441682 2 Cl py 124 3.406338 2 Cl py
134 -2.416705 2 Cl py 137 1.259233 2 Cl py
140 -0.606668 2 Cl py 27 0.480073 1 Ce py
93 -0.299670 1 Ce fxxy 131 0.294983 2 Cl py
98 -0.232141 1 Ce fyyy 100 -0.232160 1 Ce fyzz
Vector 139 Occ=0.000000D+00 E= 2.686005D+01
MO Center= 2.0D+00, 1.4D-08, 1.5D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.532412 2 Cl px 126 3.534936 2 Cl px
133 -2.693803 2 Cl px 136 1.758067 2 Cl px
5 -1.142119 1 Ce s 102 0.977037 1 Ce gxxxx
50 -0.911130 1 Ce dxx 4 0.846506 1 Ce s
121 0.592209 2 Cl s 26 0.546379 1 Ce px
Vector 140 Occ=0.000000D+00 E= 6.301515D+01
MO Center= -5.4D-01, 1.3D-09, -4.6D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.791109 1 Ce pz 16 7.741674 1 Ce pz
19 7.673980 1 Ce pz 74 -7.218296 1 Ce fxxz
79 -7.218376 1 Ce fyyz 81 -7.218054 1 Ce fzzz
25 4.548554 1 Ce pz 84 -4.489192 1 Ce fxxz
89 -4.488904 1 Ce fyyz 91 -4.489027 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.302512D+01
MO Center= -5.4D-01, -1.8D-07, -9.3D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.790714 1 Ce py 15 7.748221 1 Ce py
18 7.672901 1 Ce py 73 -7.217226 1 Ce fxxy
78 -7.217224 1 Ce fyyy 80 -7.217725 1 Ce fyzz
24 4.548462 1 Ce py 83 -4.489200 1 Ce fxxy
88 -4.488907 1 Ce fyyy 90 -4.488579 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.304311D+01
MO Center= -5.4D-01, 1.6D-07, 4.2D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.909982 1 Ce px 14 7.771812 1 Ce px
17 7.633158 1 Ce px 72 -7.267289 1 Ce fxxx
75 -7.271894 1 Ce fxyy 77 -7.272308 1 Ce fxzz
82 -4.625871 1 Ce fxxx 23 4.601405 1 Ce px
85 -4.615437 1 Ce fxyy 87 -4.615113 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.702809D+01
MO Center= -5.4D-01, 2.4D-08, 4.1D-08, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.307752 1 Ce s 4 -33.971493 1 Ce s
3 24.269295 1 Ce s 32 -12.940686 1 Ce dxx
35 -12.932585 1 Ce dyy 37 -12.932912 1 Ce dzz
2 -11.007319 1 Ce s 6 3.099272 1 Ce s
7 2.638094 1 Ce s 8 -2.282265 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.341860D+02
MO Center= -5.4D-01, -5.8D-09, -2.9D-08, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.986345 1 Ce s 5 9.629761 1 Ce s
4 -9.258785 1 Ce s 2 -6.667795 1 Ce s
32 -2.892900 1 Ce dxx 35 -2.891566 1 Ce dyy
37 -2.891597 1 Ce dzz 1 1.210250 1 Ce s
8 -0.840778 1 Ce s 7 0.457064 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.664768D+02
MO Center= -5.4D-01, -2.7D-10, 1.1D-07, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.787923 1 Ce pz 64 25.914913 1 Ce fxxz
69 25.914780 1 Ce fyyz 71 25.914738 1 Ce fzzz
19 -21.865555 1 Ce pz 74 15.388416 1 Ce fxxz
79 15.388718 1 Ce fyyz 81 15.388772 1 Ce fzzz
22 -10.449969 1 Ce pz 84 4.043720 1 Ce fxxz
Vector 146 Occ=0.000000D+00 E= 1.664873D+02
MO Center= -5.4D-01, -6.7D-09, -2.1D-10, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.786864 1 Ce py 63 25.914285 1 Ce fxxy
68 25.914245 1 Ce fyyy 70 25.914346 1 Ce fyzz
18 -21.866140 1 Ce py 73 15.389412 1 Ce fxxy
78 15.389601 1 Ce fyyy 80 15.389450 1 Ce fyzz
21 -10.451298 1 Ce py 83 4.044337 1 Ce fxxy
Vector 147 Occ=0.000000D+00 E= 1.665344D+02
MO Center= -5.4D-01, 7.0D-09, -8.1D-08, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.775672 1 Ce px 62 25.916485 1 Ce fxxx
65 25.915597 1 Ce fxyy 67 25.915791 1 Ce fxzz
17 -21.847802 1 Ce px 72 15.423104 1 Ce fxxx
75 15.426279 1 Ce fxyy 77 15.426019 1 Ce fxzz
20 -10.525546 1 Ce px 82 4.128116 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.212675D+02
MO Center= 2.0D+00, -7.6D-12, 2.2D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978341 2 Cl s 119 -1.762661 2 Cl s
117 -1.555302 2 Cl s 121 1.117564 2 Cl s
122 0.973374 2 Cl s 120 0.788133 2 Cl s
142 -0.610490 2 Cl dxx 145 -0.609517 2 Cl dyy
147 -0.609517 2 Cl dzz 151 -0.414088 2 Cl dyy
Vector 149 Occ=0.000000D+00 E= 2.546719D+02
MO Center= -5.4D-01, 1.3D-08, 1.5D-08, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.313322 1 Ce s 3 22.821300 1 Ce s
4 -21.710382 1 Ce s 2 -12.510842 1 Ce s
32 -7.254223 1 Ce dxx 35 -7.250157 1 Ce dyy
37 -7.250212 1 Ce dzz 8 -1.768152 1 Ce s
7 1.258465 1 Ce s 50 0.997293 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.634355D+02
MO Center= -5.4D-01, 2.0D-09, 6.0D-10, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.765071 1 Ce s 5 19.078648 1 Ce s
4 -18.169147 1 Ce s 2 -17.883762 1 Ce s
32 -5.685573 1 Ce dxx 35 -5.682435 1 Ce dyy
37 -5.682427 1 Ce dzz 1 1.917560 1 Ce s
8 -1.740779 1 Ce s 50 0.918358 1 Ce dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027705D+02
MO Center= 2.0D+00, -2.4D-11, -4.8D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653968 2 Cl s 117 0.411438 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.132628D+01
MO Center= -5.4D-01, -4.2D-07, -5.0D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.113306 1 Ce s 4 1.035935 1 Ce s
3 -0.594384 1 Ce s 2 0.213196 1 Ce s
6 -0.209325 1 Ce s 7 -0.120517 1 Ce s
8 0.057404 1 Ce s 38 -0.038825 1 Ce dxx
43 -0.038675 1 Ce dzz 41 -0.037149 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.913678D+00
MO Center= 2.0D+00, -1.4D-08, -3.2D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.615994 2 Cl s 119 0.498250 2 Cl s
118 -0.327489 2 Cl s 117 -0.121963 2 Cl s
121 0.025091 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.255205D+00
MO Center= -5.4D-01, -1.9D-07, -3.4D-05, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.634530 1 Ce pz 13 0.315495 1 Ce pz
19 -0.150761 1 Ce pz 14 -0.026170 1 Ce px
Vector 5 Occ=1.000000D+00 E=-8.252921D+00
MO Center= -5.4D-01, -1.9D-06, 3.4D-05, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.633661 1 Ce px 11 0.315409 1 Ce px
17 -0.152497 1 Ce px 16 0.026201 1 Ce pz
Vector 6 Occ=1.000000D+00 E=-8.229623D+00
MO Center= -5.4D-01, 2.0D-06, -7.2D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.634941 1 Ce py 12 0.315703 1 Ce py
18 -0.150710 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.634839D+00
MO Center= 2.0D+00, 9.1D-08, 1.1D-07, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238795 2 Cl px 126 0.335750 2 Cl px
133 0.045015 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.634165D+00
MO Center= 2.0D+00, -7.8D-08, -1.8D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238706 2 Cl py 127 0.335662 2 Cl py
134 0.045386 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.634145D+00
MO Center= 2.0D+00, -5.5D-10, -8.5D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238697 2 Cl pz 128 0.335659 2 Cl pz
135 0.045402 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-4.375300D+00
MO Center= -5.4D-01, -1.2D-06, 7.6D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.963647 1 Ce dxz 40 0.677922 1 Ce dxz
46 0.278365 1 Ce dxz
Vector 11 Occ=1.000000D+00 E=-4.355487D+00
MO Center= -5.4D-01, 1.5D-06, -6.5D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963248 1 Ce dyz 42 0.676536 1 Ce dyz
48 0.280578 1 Ce dyz
Vector 12 Occ=1.000000D+00 E=-4.346901D+00
MO Center= -5.4D-01, 1.2D-07, 1.5D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.546743 1 Ce dxx 38 0.383195 1 Ce dxx
37 -0.366365 1 Ce dzz 43 -0.257342 1 Ce dzz
35 -0.178106 1 Ce dyy 44 0.158205 1 Ce dxx
41 -0.125474 1 Ce dyy 49 -0.107267 1 Ce dzz
47 -0.051817 1 Ce dyy
Vector 13 Occ=1.000000D+00 E=-4.339558D+00
MO Center= -5.4D-01, -3.2D-06, 7.9D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.963681 1 Ce dxy 39 0.676628 1 Ce dxy
45 0.279195 1 Ce dxy
Vector 14 Occ=1.000000D+00 E=-4.331359D+00
MO Center= -5.4D-01, 3.6D-06, -1.4D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.526656 1 Ce dyy 37 -0.418165 1 Ce dzz
41 0.369142 1 Ce dyy 43 -0.293204 1 Ce dzz
47 0.153492 1 Ce dyy 49 -0.123050 1 Ce dzz
32 -0.108978 1 Ce dxx 38 -0.076662 1 Ce dxx
44 -0.031827 1 Ce dxx
Vector 15 Occ=1.000000D+00 E=-1.774693D+00
MO Center= -5.3D-01, 7.0D-06, 7.9D-06, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.776020 1 Ce s 4 -0.574105 1 Ce s
8 -0.364389 1 Ce s 3 0.297336 1 Ce s
49 -0.196892 1 Ce dzz 44 -0.193157 1 Ce dxx
47 -0.191345 1 Ce dyy 55 -0.167639 1 Ce dzz
50 -0.162429 1 Ce dxx 53 -0.162654 1 Ce dyy
Vector 16 Occ=1.000000D+00 E=-1.088890D+00
MO Center= 2.0D-01, 7.0D-06, 2.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.503572 1 Ce px 121 0.349499 2 Cl s
20 0.344730 1 Ce px 14 0.297821 1 Ce px
120 -0.206738 2 Cl s 122 0.123119 2 Cl s
11 0.117953 1 Ce px 119 -0.107961 2 Cl s
26 0.098378 1 Ce px 136 -0.058445 2 Cl px
Vector 17 Occ=1.000000D+00 E=-1.056923D+00
MO Center= -5.4D-01, 6.5D-06, -2.9D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.627053 1 Ce pz 22 0.424733 1 Ce pz
16 0.371711 1 Ce pz 13 0.147357 1 Ce pz
28 0.082549 1 Ce pz 101 0.051847 1 Ce fzzz
99 0.051098 1 Ce fyyz 94 0.046463 1 Ce fxxz
19 -0.036979 1 Ce pz
Vector 18 Occ=1.000000D+00 E=-1.043705D+00
MO Center= -5.4D-01, -2.3D-06, 2.0D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.624186 1 Ce py 21 0.422142 1 Ce py
15 0.369791 1 Ce py 12 0.146487 1 Ce py
27 0.086595 1 Ce py 100 0.055521 1 Ce fyzz
98 0.052487 1 Ce fyyy 93 0.046055 1 Ce fxxy
18 -0.036527 1 Ce py 90 0.026520 1 Ce fyzz
Vector 19 Occ=1.000000D+00 E=-9.713551D-01
MO Center= 1.2D+00, -4.5D-06, -4.8D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.571218 2 Cl s 23 -0.383343 1 Ce px
120 -0.342489 2 Cl s 122 0.270943 2 Cl s
20 -0.249646 1 Ce px 14 -0.217173 1 Ce px
119 -0.178447 2 Cl s 118 0.090748 2 Cl s
11 -0.086025 1 Ce px 97 -0.074720 1 Ce fxzz
Vector 20 Occ=1.000000D+00 E=-5.222121D-01
MO Center= 1.7D+00, -6.1D-07, -4.0D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.528219 2 Cl px 123 -0.329014 2 Cl px
139 0.285731 2 Cl px 133 0.247188 2 Cl px
23 0.157474 1 Ce px 56 -0.139561 1 Ce dxx
97 0.119784 1 Ce fxzz 26 -0.117773 1 Ce px
95 0.117636 1 Ce fxyy 9 -0.111162 1 Ce s
Vector 21 Occ=1.000000D+00 E=-5.119017D-01
MO Center= 1.8D+00, -5.5D-07, -1.8D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.540704 2 Cl pz 141 0.358012 2 Cl pz
125 -0.328241 2 Cl pz 135 0.243331 2 Cl pz
58 0.145972 1 Ce dxz 52 0.109405 1 Ce dxz
25 -0.091286 1 Ce pz 128 -0.082185 2 Cl pz
94 0.076815 1 Ce fxxz 28 0.068339 1 Ce pz
Vector 22 Occ=1.000000D+00 E=-5.116705D-01
MO Center= 1.8D+00, -1.1D-06, -1.6D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.541655 2 Cl py 140 0.358216 2 Cl py
124 -0.328809 2 Cl py 134 0.243847 2 Cl py
57 0.145118 1 Ce dxy 51 0.103590 1 Ce dxy
24 -0.090640 1 Ce py 127 -0.082330 2 Cl py
93 0.075755 1 Ce fxxy 27 0.067339 1 Ce py
Vector 23 Occ=0.000000D+00 E=-2.346125D-01
MO Center= -9.5D-01, 1.3D-04, 1.8D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.139480 1 Ce s 26 -0.606021 1 Ce px
97 0.288437 1 Ce fxzz 95 0.275498 1 Ce fxyy
92 0.259101 1 Ce fxxx 50 -0.253669 1 Ce dxx
10 0.239008 1 Ce s 8 -0.231104 1 Ce s
56 -0.229729 1 Ce dxx 5 0.226623 1 Ce s
Vector 24 Occ=0.000000D+00 E=-1.842628D-01
MO Center= -5.5D-01, 5.2D-04, 9.9D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.199722 1 Ce dyz 54 0.892596 1 Ce dyz
36 -0.238256 1 Ce dyz 106 -0.143333 1 Ce gxxyz
42 -0.141167 1 Ce dyz 113 -0.137613 1 Ce gyyyz
115 -0.128487 1 Ce gyzzz 48 0.095317 1 Ce dyz
96 -0.065011 1 Ce fxyz 152 0.028859 2 Cl dyz
Vector 25 Occ=0.000000D+00 E=-1.828859D-01
MO Center= -5.6D-01, 4.6D-04, 1.9D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.615046 1 Ce dyy 61 -0.606001 1 Ce dzz
55 -0.445137 1 Ce dzz 53 0.430571 1 Ce dyy
37 0.120726 1 Ce dzz 35 -0.112428 1 Ce dyy
9 -0.093640 1 Ce s 105 -0.078874 1 Ce gxxyy
43 0.071382 1 Ce dzz 116 0.070480 1 Ce gzzzz
Vector 26 Occ=0.000000D+00 E=-1.765975D-01
MO Center= -1.1D+00, -6.5D-04, 8.7D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.984811 1 Ce dxz 52 0.709692 1 Ce dxz
28 -0.629325 1 Ce pz 31 -0.547247 1 Ce pz
25 0.306420 1 Ce pz 99 0.287787 1 Ce fyyz
101 0.288430 1 Ce fzzz 94 0.233801 1 Ce fxxz
141 -0.197132 2 Cl pz 34 -0.193578 1 Ce dxz
Vector 27 Occ=0.000000D+00 E=-1.750469D-01
MO Center= -1.2D+00, 2.3D-05, -1.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.999684 1 Ce dxy 27 -0.767617 1 Ce py
51 0.674552 1 Ce dxy 30 -0.565171 1 Ce py
24 0.391282 1 Ce py 100 0.348562 1 Ce fyzz
98 0.340057 1 Ce fyyy 93 0.286456 1 Ce fxxy
140 -0.189267 2 Cl py 33 -0.180740 1 Ce dxy
Vector 28 Occ=0.000000D+00 E=-1.697748D-01
MO Center= -1.6D+00, -6.0D-04, -7.2D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.038433 1 Ce px 9 0.982645 1 Ce s
129 -0.846551 2 Cl s 26 0.626551 1 Ce px
56 -0.606825 1 Ce dxx 122 0.562432 2 Cl s
23 -0.400536 1 Ce px 50 -0.341374 1 Ce dxx
97 -0.293375 1 Ce fxzz 95 -0.282171 1 Ce fxyy
Vector 29 Occ=0.000000D+00 E=-1.354176D-01
MO Center= -1.4D-01, 1.5D-04, -2.1D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.858936 1 Ce pz 58 0.689973 1 Ce dxz
28 0.573669 1 Ce pz 52 0.498320 1 Ce dxz
25 -0.363554 1 Ce pz 94 -0.346996 1 Ce fxxz
141 -0.266618 2 Cl pz 99 -0.225652 1 Ce fyyz
101 -0.223141 1 Ce fzzz 138 -0.151914 2 Cl pz
Vector 30 Occ=0.000000D+00 E=-1.323589D-01
MO Center= -9.1D-02, 9.1D-05, 5.0D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.821666 1 Ce py 57 0.758461 1 Ce dxy
27 0.605642 1 Ce py 51 0.519503 1 Ce dxy
24 -0.369946 1 Ce py 93 -0.355278 1 Ce fxxy
140 -0.289619 2 Cl py 100 -0.249634 1 Ce fyzz
98 -0.236674 1 Ce fyyy 137 -0.154513 2 Cl py
Vector 31 Occ=0.000000D+00 E=-7.901026D-02
MO Center= 6.7D-01, -7.0D-05, -5.6D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.067148 1 Ce s 10 -2.354567 1 Ce s
29 -0.888044 1 Ce px 56 -0.866758 1 Ce dxx
129 0.528705 2 Cl s 122 0.505820 2 Cl s
50 -0.398847 1 Ce dxx 8 -0.306347 1 Ce s
61 -0.298563 1 Ce dzz 59 -0.293013 1 Ce dyy
Vector 32 Occ=0.000000D+00 E=-6.046478D-02
MO Center= -1.6D+00, 6.7D-06, 9.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.394102 1 Ce s 10 -1.965262 1 Ce s
26 -1.164205 1 Ce px 29 1.144101 1 Ce px
59 -1.021001 1 Ce dyy 61 -1.015020 1 Ce dzz
122 -0.973385 2 Cl s 97 0.646324 1 Ce fxzz
95 0.612995 1 Ce fxyy 130 0.556603 2 Cl px
Vector 33 Occ=0.000000D+00 E=-1.235613D-02
MO Center= 2.1D+00, -8.7D-06, 2.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.769288 2 Cl pz 28 -0.786540 1 Ce pz
141 -0.736000 2 Cl pz 31 -0.606906 1 Ce pz
99 0.408341 1 Ce fyyz 101 0.385454 1 Ce fzzz
64 -0.260212 1 Ce fxxz 52 -0.191402 1 Ce dxz
25 0.180598 1 Ce pz 58 -0.170589 1 Ce dxz
Vector 34 Occ=0.000000D+00 E=-1.159040D-02
MO Center= 1.5D+00, 1.5D-03, -1.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.669618 1 Ce s 129 -2.380556 2 Cl s
130 2.206311 2 Cl px 122 1.599850 2 Cl s
26 -1.487641 1 Ce px 29 1.194090 1 Ce px
92 0.753854 1 Ce fxxx 56 -0.719929 1 Ce dxx
139 -0.678798 2 Cl px 23 0.586464 1 Ce px
Vector 35 Occ=0.000000D+00 E=-1.116436D-02
MO Center= 2.2D+00, -1.4D-03, -9.1D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.801680 2 Cl py 27 -0.959566 1 Ce py
140 -0.751218 2 Cl py 30 -0.597470 1 Ce py
100 0.469472 1 Ce fyzz 98 0.437914 1 Ce fyyy
93 0.293477 1 Ce fxxy 24 0.234557 1 Ce py
51 -0.195956 1 Ce dxy 57 -0.189732 1 Ce dxy
Vector 36 Occ=0.000000D+00 E= 2.051396D-03
MO Center= 8.0D-01, -5.8D-05, -3.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.816262 1 Ce s 129 -4.651574 2 Cl s
29 2.441820 1 Ce px 122 2.017148 2 Cl s
26 -1.075338 1 Ce px 59 -1.078495 1 Ce dyy
61 -1.075521 1 Ce dzz 139 0.710453 2 Cl px
10 0.694297 1 Ce s 92 0.602882 1 Ce fxxx
Vector 37 Occ=0.000000D+00 E= 1.130615D-02
MO Center= -5.2D-01, -5.7D-05, -8.3D-05, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.720747 1 Ce fxyz 96 1.405685 1 Ce fxyz
76 1.251148 1 Ce fxyz 86 1.184548 1 Ce fxyz
152 0.065001 2 Cl dyz
Vector 38 Occ=0.000000D+00 E= 1.269514D-02
MO Center= -2.9D-01, 2.0D-05, -1.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.993374 1 Ce fxxz 94 0.992978 1 Ce fxxz
84 0.730051 1 Ce fxxz 74 0.726329 1 Ce fxxz
69 -0.619659 1 Ce fyyz 28 -0.540227 1 Ce pz
132 0.497447 2 Cl pz 79 -0.440487 1 Ce fyyz
89 -0.387583 1 Ce fyyz 141 -0.272429 2 Cl pz
Vector 39 Occ=0.000000D+00 E= 1.758914D-02
MO Center= -4.1D-01, -5.0D-04, -6.3D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.961256 2 Cl s 67 -0.868435 1 Ce fxzz
65 0.800412 1 Ce fxyy 97 -0.740447 1 Ce fxzz
9 -0.706350 1 Ce s 122 -0.685250 2 Cl s
95 0.664354 1 Ce fxyy 77 -0.629926 1 Ce fxzz
130 -0.624087 2 Cl px 75 0.584500 1 Ce fxyy
Vector 40 Occ=0.000000D+00 E= 1.904376D-02
MO Center= -5.2D-01, 5.0D-04, 1.5D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.077239 1 Ce fyzz 100 1.021212 1 Ce fyzz
80 0.786532 1 Ce fyzz 90 0.757601 1 Ce fyzz
27 -0.316919 1 Ce py 63 -0.291389 1 Ce fxxy
68 -0.261761 1 Ce fyyy 73 -0.206522 1 Ce fxxy
83 -0.195640 1 Ce fxxy 78 -0.186270 1 Ce fyyy
Vector 41 Occ=0.000000D+00 E= 2.595000D-02
MO Center= -5.1D-01, 3.0D-05, 2.6D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.876195 1 Ce fyyz 99 0.843832 1 Ce fyyz
79 0.639075 1 Ce fyyz 89 0.629787 1 Ce fyyz
71 -0.415983 1 Ce fzzz 94 0.378871 1 Ce fxxz
64 0.371472 1 Ce fxxz 81 -0.300601 1 Ce fzzz
101 -0.283043 1 Ce fzzz 91 -0.281091 1 Ce fzzz
Vector 42 Occ=0.000000D+00 E= 3.456222D-02
MO Center= -3.8D-01, 6.8D-05, 4.4D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.170791 1 Ce fxxy 63 1.014019 1 Ce fxxy
83 0.765382 1 Ce fxxy 73 0.745069 1 Ce fxxy
27 -0.733254 1 Ce py 100 0.359988 1 Ce fyzz
68 -0.346953 1 Ce fyyy 131 0.319660 2 Cl py
78 -0.241136 1 Ce fyyy 88 -0.190556 1 Ce fyyy
Vector 43 Occ=0.000000D+00 E= 5.201132D-02
MO Center= -8.0D-01, -2.0D-06, -2.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.586284 1 Ce pz 99 -4.392266 1 Ce fyyz
94 -4.368616 1 Ce fxxz 101 -4.383424 1 Ce fzzz
25 -2.883775 1 Ce pz 31 -1.607188 1 Ce pz
89 -0.566215 1 Ce fyyz 91 -0.566445 1 Ce fzzz
84 -0.549029 1 Ce fxxz 132 0.463470 2 Cl pz
Vector 44 Occ=0.000000D+00 E= 5.356758D-02
MO Center= -8.1D-01, -1.2D-04, -2.4D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.583414 1 Ce py 98 -4.402273 1 Ce fyyy
93 -4.354316 1 Ce fxxy 100 -4.344499 1 Ce fyzz
24 -2.909493 1 Ce py 30 -1.627782 1 Ce py
88 -0.568681 1 Ce fyyy 83 -0.535000 1 Ce fxxy
90 -0.511178 1 Ce fyzz 131 0.492413 2 Cl py
Vector 45 Occ=0.000000D+00 E= 5.816015D-02
MO Center= 8.4D-01, 1.7D-05, 4.3D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.267412 2 Cl s 26 -2.636840 1 Ce px
122 -2.078911 2 Cl s 130 -2.015849 2 Cl px
92 1.325151 1 Ce fxxx 10 -1.111031 1 Ce s
29 -0.922226 1 Ce px 97 0.877858 1 Ce fxzz
61 -0.691628 1 Ce dzz 59 -0.686401 1 Ce dyy
Vector 46 Occ=0.000000D+00 E= 8.964014D-02
MO Center= -1.2D+00, -4.1D-05, -8.7D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.396981 1 Ce s 56 -5.139344 1 Ce dxx
59 -4.903625 1 Ce dyy 61 -4.882863 1 Ce dzz
10 -3.709258 1 Ce s 26 2.526315 1 Ce px
8 -1.721782 1 Ce s 129 -1.585951 2 Cl s
130 1.433651 2 Cl px 50 -1.112119 1 Ce dxx
Vector 47 Occ=0.000000D+00 E= 1.377240D-01
MO Center= 4.5D-01, 8.1D-05, 8.0D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.686998 1 Ce px 92 -5.159303 1 Ce fxxx
95 -5.145821 1 Ce fxyy 97 -5.108307 1 Ce fxzz
23 -3.487599 1 Ce px 139 1.148502 2 Cl px
129 -1.062917 2 Cl s 56 1.057231 1 Ce dxx
9 -0.855521 1 Ce s 85 -0.707746 1 Ce fxyy
Vector 48 Occ=0.000000D+00 E= 1.860850D-01
MO Center= -4.9D-01, -2.7D-05, -1.9D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.021478 1 Ce dyz 115 -1.320831 1 Ce gyzzz
113 -1.305041 1 Ce gyyyz 106 -1.257267 1 Ce gxxyz
48 -0.656351 1 Ce dyz 42 0.336198 1 Ce dyz
36 0.255447 1 Ce dyz 152 0.132037 2 Cl dyz
54 -0.129374 1 Ce dyz 146 0.034072 2 Cl dyz
Vector 49 Occ=0.000000D+00 E= 1.870805D-01
MO Center= -4.9D-01, -2.5D-05, -3.4D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.034472 1 Ce dzz 59 0.972836 1 Ce dyy
112 -0.661746 1 Ce gyyyy 116 0.655485 1 Ce gzzzz
105 -0.646313 1 Ce gxxyy 107 0.628006 1 Ce gxxzz
26 0.482191 1 Ce px 47 -0.331806 1 Ce dyy
49 0.323105 1 Ce dzz 97 -0.210019 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 2.320940D-01
MO Center= -4.1D-01, -2.1D-04, -8.4D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.460799 1 Ce dxy 110 -1.353901 1 Ce gxyzz
108 -1.325704 1 Ce gxyyy 103 -1.271916 1 Ce gxxxy
45 -0.642983 1 Ce dxy 140 -0.391813 2 Cl py
30 0.373486 1 Ce py 131 -0.369270 2 Cl py
27 -0.339886 1 Ce py 39 0.326644 1 Ce dxy
Vector 51 Occ=0.000000D+00 E= 2.330648D-01
MO Center= -4.1D-01, 1.5D-05, -2.6D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.480964 1 Ce dxz 111 -1.312298 1 Ce gxzzz
109 -1.295188 1 Ce gxyyz 104 -1.245850 1 Ce gxxxz
46 -0.641050 1 Ce dxz 28 -0.526414 1 Ce pz
31 0.394580 1 Ce pz 141 -0.392077 2 Cl pz
132 -0.375569 2 Cl pz 40 0.323934 1 Ce dxz
Vector 52 Occ=0.000000D+00 E= 2.858359D-01
MO Center= -6.4D-01, 2.1D-04, 2.9D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.290257 1 Ce px 9 6.184878 1 Ce s
129 -4.372627 2 Cl s 23 -3.467144 1 Ce px
122 -3.041701 2 Cl s 95 -2.777566 1 Ce fxyy
92 -2.705872 1 Ce fxxx 97 -2.708314 1 Ce fxzz
56 2.133642 1 Ce dxx 29 1.910948 1 Ce px
Vector 53 Occ=0.000000D+00 E= 3.348023D-01
MO Center= 2.4D+00, -2.2D-05, -3.6D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.396955 2 Cl s 9 3.108525 1 Ce s
139 -2.832137 2 Cl px 130 2.182450 2 Cl px
92 -1.706828 1 Ce fxxx 26 1.651170 1 Ce px
129 -1.502439 2 Cl s 56 -1.266623 1 Ce dxx
121 -1.101502 2 Cl s 95 -0.822809 1 Ce fxyy
Vector 54 Occ=0.000000D+00 E= 3.529841D-01
MO Center= 1.2D+00, 8.2D-05, -3.4D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.271063 1 Ce fxxz 28 -1.872085 1 Ce pz
141 -0.969122 2 Cl pz 150 -0.968094 2 Cl dxz
132 0.750222 2 Cl pz 101 0.642614 1 Ce fzzz
99 0.616174 1 Ce fyyz 64 -0.551123 1 Ce fxxz
104 0.374900 1 Ce gxxxz 138 0.348238 2 Cl pz
Vector 55 Occ=0.000000D+00 E= 3.562518D-01
MO Center= 1.3D+00, 5.4D-05, 4.0D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.166233 1 Ce fxxy 27 -1.803166 1 Ce py
140 -1.115397 2 Cl py 149 -0.960277 2 Cl dxy
131 0.834839 2 Cl py 98 0.645999 1 Ce fyyy
100 0.610032 1 Ce fyzz 63 -0.541211 1 Ce fxxy
137 0.425583 2 Cl py 103 0.380062 1 Ce gxxxy
Vector 56 Occ=0.000000D+00 E= 3.599828D-01
MO Center= 9.3D-01, -1.0D-04, -4.7D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.258817 1 Ce fxyz 152 1.149251 2 Cl dyz
66 -0.857288 1 Ce fxyz 86 -0.799317 1 Ce fxyz
76 -0.466194 1 Ce fxyz 106 0.409372 1 Ce gxxyz
60 -0.303217 1 Ce dyz 146 0.245825 2 Cl dyz
115 0.117376 1 Ce gyzzz 113 0.114517 1 Ce gyyyz
Vector 57 Occ=0.000000D+00 E= 3.612580D-01
MO Center= 9.5D-01, -9.4D-05, 2.5D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.195767 1 Ce fxzz 95 -1.022848 1 Ce fxyy
151 -0.581914 2 Cl dyy 153 0.574754 2 Cl dzz
65 0.444848 1 Ce fxyy 67 -0.415602 1 Ce fxzz
85 0.410801 1 Ce fxyy 87 -0.392715 1 Ce fxzz
75 0.244063 1 Ce fxyy 9 -0.239136 1 Ce s
Vector 58 Occ=0.000000D+00 E= 3.853494D-01
MO Center= 1.6D+00, 3.6D-05, 2.3D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.091118 2 Cl pz 28 -1.437383 1 Ce pz
132 -1.296517 2 Cl pz 94 1.128690 1 Ce fxxz
138 -1.051665 2 Cl pz 25 0.521248 1 Ce pz
31 0.405977 1 Ce pz 101 0.382114 1 Ce fzzz
99 0.359696 1 Ce fyyz 64 -0.332136 1 Ce fxxz
Vector 59 Occ=0.000000D+00 E= 3.873323D-01
MO Center= 1.5D+00, 6.5D-05, 1.2D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.020177 2 Cl py 27 -1.602996 1 Ce py
93 1.279476 1 Ce fxxy 131 -1.244687 2 Cl py
137 -1.022648 2 Cl py 24 0.539117 1 Ce py
98 0.450503 1 Ce fyyy 100 0.426150 1 Ce fyzz
30 0.404509 1 Ce py 63 -0.379233 1 Ce fxxy
Vector 60 Occ=0.000000D+00 E= 4.277531D-01
MO Center= 2.0D+00, -2.8D-05, -3.4D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.792783 2 Cl s 129 -4.445603 2 Cl s
121 -3.626731 2 Cl s 26 2.898562 1 Ce px
148 -2.647867 2 Cl dxx 151 -2.099846 2 Cl dyy
153 -2.107805 2 Cl dzz 9 1.572440 1 Ce s
95 -1.476932 1 Ce fxyy 97 -1.472025 1 Ce fxzz
Vector 61 Occ=0.000000D+00 E= 4.374165D-01
MO Center= -5.4D-01, -2.5D-05, -3.2D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.400879 1 Ce fyzz 70 -0.784818 1 Ce fyzz
98 -0.747191 1 Ce fyyy 90 -0.704411 1 Ce fyzz
80 -0.426451 1 Ce fyzz 68 0.265046 1 Ce fyyy
88 0.229600 1 Ce fyyy 78 0.143315 1 Ce fyyy
27 -0.085024 1 Ce py 24 0.048455 1 Ce py
Vector 62 Occ=0.000000D+00 E= 4.380281D-01
MO Center= -5.4D-01, -2.2D-05, -3.2D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.325072 1 Ce fyyz 101 -0.821373 1 Ce fzzz
69 -0.789247 1 Ce fyyz 89 -0.720154 1 Ce fyyz
79 -0.427790 1 Ce fyyz 71 0.266253 1 Ce fzzz
91 0.233549 1 Ce fzzz 81 0.142836 1 Ce fzzz
28 0.063050 1 Ce pz 109 -0.048765 1 Ce gxyyz
Vector 63 Occ=0.000000D+00 E= 4.878719D-01
MO Center= 4.2D-01, 1.3D-05, 7.5D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.163419 1 Ce fxyz 152 -1.026249 2 Cl dyz
66 -0.946790 1 Ce fxyz 86 -0.804349 1 Ce fxyz
76 -0.504882 1 Ce fxyz 106 -0.468791 1 Ce gxxyz
60 0.240549 1 Ce dyz 146 -0.241073 2 Cl dyz
48 -0.041627 1 Ce dyz 113 -0.037660 1 Ce gyyyz
Vector 64 Occ=0.000000D+00 E= 4.884363D-01
MO Center= 4.0D-01, 7.8D-06, 1.5D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.709285 1 Ce fxzz 95 -1.466188 1 Ce fxyy
151 0.517777 2 Cl dyy 153 -0.499458 2 Cl dzz
65 0.484865 1 Ce fxyy 67 -0.477280 1 Ce fxzz
85 0.418760 1 Ce fxyy 87 -0.404605 1 Ce fxzz
9 -0.299096 1 Ce s 75 0.260195 1 Ce fxyy
Vector 65 Occ=0.000000D+00 E= 5.446821D-01
MO Center= 4.3D-01, -6.0D-06, -4.3D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.169747 1 Ce s 26 -6.949851 1 Ce px
122 5.886460 2 Cl s 56 -3.376560 1 Ce dxx
92 3.191010 1 Ce fxxx 59 -3.085627 1 Ce dyy
61 -3.091392 1 Ce dzz 97 2.736820 1 Ce fxzz
95 2.683269 1 Ce fxyy 121 -2.235688 2 Cl s
Vector 66 Occ=0.000000D+00 E= 5.656332D-01
MO Center= -5.6D-01, -5.5D-06, 9.0D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.969711 1 Ce pz 99 -9.641985 1 Ce fyyz
101 -9.631238 1 Ce fzzz 94 -9.365770 1 Ce fxxz
84 -2.033365 1 Ce fxxz 89 -1.988048 1 Ce fyyz
91 -1.990215 1 Ce fzzz 25 -1.784588 1 Ce pz
22 1.207893 1 Ce pz 31 -0.938571 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 5.677875D-01
MO Center= -5.6D-01, 8.7D-04, -1.5D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.992537 1 Ce py 98 -9.663575 1 Ce fyyy
100 -9.643947 1 Ce fyzz 93 -9.378158 1 Ce fxxy
83 -2.052665 1 Ce fxxy 90 -2.012353 1 Ce fyzz
88 -2.001171 1 Ce fyyy 24 -1.741101 1 Ce py
21 1.194616 1 Ce py 30 -0.936959 1 Ce py
Vector 68 Occ=0.000000D+00 E= 5.782663D-01
MO Center= -1.2D+00, -8.9D-04, -8.7D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.950709 1 Ce px 92 -7.941248 1 Ce fxxx
9 7.696152 1 Ce s 95 -7.378476 1 Ce fxyy
97 -7.308851 1 Ce fxzz 59 -2.466175 1 Ce dyy
61 -2.473181 1 Ce dzz 56 -2.199518 1 Ce dxx
122 -2.116208 2 Cl s 23 -1.644370 1 Ce px
Vector 69 Occ=0.000000D+00 E= 6.542829D-01
MO Center= 4.0D-01, 6.8D-06, 5.1D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.941504 1 Ce fxxz 150 1.253345 2 Cl dxz
28 1.178110 1 Ce pz 58 1.015080 1 Ce dxz
104 -1.004265 1 Ce gxxxz 101 -0.940844 1 Ce fzzz
99 -0.930047 1 Ce fyyz 141 -0.905908 2 Cl pz
25 -0.600661 1 Ce pz 64 -0.491284 1 Ce fxxz
Vector 70 Occ=0.000000D+00 E= 6.575057D-01
MO Center= 3.8D-01, 5.1D-05, 1.7D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.038172 1 Ce fxxy 149 1.245342 2 Cl dxy
27 1.031946 1 Ce py 57 1.014745 1 Ce dxy
103 -0.998737 1 Ce gxxxy 140 -0.899363 2 Cl py
98 -0.866237 1 Ce fyyy 100 -0.851787 1 Ce fyzz
24 -0.611287 1 Ce py 63 -0.503960 1 Ce fxxy
Vector 71 Occ=0.000000D+00 E= 6.905518D-01
MO Center= 1.3D-01, -2.5D-05, -2.8D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 19.444502 1 Ce px 95 -10.480652 1 Ce fxyy
97 -10.461181 1 Ce fxzz 92 -7.990280 1 Ce fxxx
23 -4.548327 1 Ce px 122 -3.432485 2 Cl s
56 2.772673 1 Ce dxx 129 -1.536433 2 Cl s
82 -1.167248 1 Ce fxxx 121 0.952086 2 Cl s
Vector 72 Occ=0.000000D+00 E= 8.532734D-01
MO Center= 6.5D-01, -3.2D-09, 7.1D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.398142 2 Cl s 23 3.032866 1 Ce px
121 -2.971377 2 Cl s 139 -2.763975 2 Cl px
56 -2.409574 1 Ce dxx 26 -2.157276 1 Ce px
151 -2.055035 2 Cl dyy 153 -2.053195 2 Cl dzz
92 -1.823087 1 Ce fxxx 85 -1.249694 1 Ce fxyy
Vector 73 Occ=0.000000D+00 E= 1.152605D+00
MO Center= -5.4D-01, -6.7D-05, -6.5D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.344489 1 Ce gyyzz 112 -0.829480 1 Ce gyyyy
116 -0.740207 1 Ce gzzzz 8 -0.315855 1 Ce s
53 0.219875 1 Ce dyy 105 -0.177245 1 Ce gxxyy
7 -0.167506 1 Ce s 50 0.142503 1 Ce dxx
55 0.092422 1 Ce dzz 49 0.089760 1 Ce dzz
Vector 74 Occ=0.000000D+00 E= 1.152666D+00
MO Center= -5.4D-01, -5.1D-05, -9.2D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.977524 1 Ce gyyyz 115 -2.937137 1 Ce gyzzz
106 0.145654 1 Ce gxxyz 110 0.074008 1 Ce gxyzz
54 -0.043957 1 Ce dyz 109 -0.034315 1 Ce gxyyz
108 -0.025599 1 Ce gxyyy
Vector 75 Occ=0.000000D+00 E= 1.153387D+00
MO Center= -5.3D-01, 5.6D-05, 7.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.193589 1 Ce gxyzz 108 -2.170650 1 Ce gxyyy
103 -0.121699 1 Ce gxxxy 51 0.115026 1 Ce dxy
115 0.036200 1 Ce gyzzz 113 -0.034410 1 Ce gyyyz
114 0.032262 1 Ce gyyzz 57 0.025964 1 Ce dxy
45 -0.025778 1 Ce dxy
Vector 76 Occ=0.000000D+00 E= 1.153735D+00
MO Center= -5.3D-01, 4.1D-05, 4.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.292722 1 Ce gxyyz 111 -2.073103 1 Ce gxzzz
28 0.055496 1 Ce pz 101 -0.040218 1 Ce fzzz
104 0.034401 1 Ce gxxxz 114 0.034560 1 Ce gyyzz
94 -0.033054 1 Ce fxxz 89 -0.029491 1 Ce fyyz
25 0.028360 1 Ce pz 52 -0.027778 1 Ce dxz
Vector 77 Occ=0.000000D+00 E= 1.168673D+00
MO Center= -4.8D-01, 4.5D-06, -9.3D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.942312 1 Ce gxxyz 113 -0.905943 1 Ce gyyyz
115 -0.809545 1 Ce gyzzz 54 -0.331913 1 Ce dyz
152 -0.163860 2 Cl dyz 146 -0.123217 2 Cl dyz
96 0.103134 1 Ce fxyz 48 0.069157 1 Ce dyz
60 -0.036314 1 Ce dyz
Vector 78 Occ=0.000000D+00 E= 1.169427D+00
MO Center= -4.8D-01, 2.2D-06, 7.6D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.495460 1 Ce gxxzz 105 3.419447 1 Ce gxxyy
116 0.448348 1 Ce gzzzz 112 -0.437263 1 Ce gyyyy
26 0.164187 1 Ce px 53 -0.162432 1 Ce dyy
97 -0.142472 1 Ce fxzz 55 0.136750 1 Ce dzz
153 0.100602 2 Cl dzz 114 0.093050 1 Ce gyyzz
Vector 79 Occ=0.000000D+00 E= 1.241235D+00
MO Center= -5.4D-01, -1.0D-04, -7.2D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.184770 1 Ce dyz 113 -5.790438 1 Ce gyyyz
115 -5.817128 1 Ce gyzzz 106 -5.468474 1 Ce gxxyz
60 1.320894 1 Ce dyz 48 -1.232311 1 Ce dyz
36 -0.577386 1 Ce dyz 42 0.212627 1 Ce dyz
152 -0.027893 2 Cl dyz
Vector 80 Occ=0.000000D+00 E= 1.242767D+00
MO Center= -3.5D-01, 9.7D-05, -2.4D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.004128 1 Ce gxyyz 111 4.995058 1 Ce gxzzz
52 -3.527332 1 Ce dxz 58 -1.094544 1 Ce dxz
28 -0.836187 1 Ce pz 46 0.629178 1 Ce dxz
101 0.504231 1 Ce fzzz 99 0.501442 1 Ce fyyz
150 -0.420454 2 Cl dxz 34 0.281142 1 Ce dxz
Vector 81 Occ=0.000000D+00 E= 1.244100D+00
MO Center= -5.4D-01, -5.7D-05, -1.2D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -3.647180 1 Ce dzz 53 3.571573 1 Ce dyy
116 2.954195 1 Ce gzzzz 105 -2.883454 1 Ce gxxyy
112 -2.860079 1 Ce gyyyy 107 2.628680 1 Ce gxxzz
61 -0.676523 1 Ce dzz 59 0.642794 1 Ce dyy
47 -0.629216 1 Ce dyy 49 0.619990 1 Ce dzz
Vector 82 Occ=0.000000D+00 E= 1.246179D+00
MO Center= -3.4D-01, 3.2D-05, 6.9D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.934466 1 Ce gxyyy 110 4.934644 1 Ce gxyzz
51 -3.438162 1 Ce dxy 57 -1.069431 1 Ce dxy
27 -0.861384 1 Ce py 45 0.622163 1 Ce dxy
98 0.518702 1 Ce fyyy 100 0.515994 1 Ce fyzz
149 -0.427278 2 Cl dxy 140 0.277561 2 Cl py
Vector 83 Occ=0.000000D+00 E= 1.280587D+00
MO Center= -3.0D-01, 2.6D-05, 3.8D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.987264 1 Ce px 107 -3.557288 1 Ce gxxzz
105 -3.476174 1 Ce gxxyy 95 -2.487840 1 Ce fxyy
97 -2.484513 1 Ce fxzz 114 2.442647 1 Ce gyyzz
122 -2.258647 2 Cl s 50 1.952705 1 Ce dxx
92 -1.683060 1 Ce fxxx 9 1.616757 1 Ce s
Vector 84 Occ=0.000000D+00 E= 1.284311D+00
MO Center= -2.9D-01, 1.9D-06, -3.6D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -6.600292 1 Ce gxxxz 52 6.294063 1 Ce dxz
111 -4.006440 1 Ce gxzzz 109 -3.969626 1 Ce gxyyz
58 1.158255 1 Ce dxz 46 -1.077509 1 Ce dxz
28 -0.736110 1 Ce pz 34 -0.502675 1 Ce dxz
150 -0.397206 2 Cl dxz 99 0.394963 1 Ce fyyz
Vector 85 Occ=0.000000D+00 E= 1.290548D+00
MO Center= -3.0D-01, -1.2D-06, 2.6D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -6.623509 1 Ce gxxxy 51 6.409478 1 Ce dxy
110 -4.219434 1 Ce gxyzz 108 -4.076182 1 Ce gxyyy
57 1.172594 1 Ce dxy 45 -1.111272 1 Ce dxy
27 -0.743473 1 Ce py 33 -0.507648 1 Ce dxy
98 0.401262 1 Ce fyyy 100 0.401615 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.459476D+00
MO Center= 3.4D-01, -6.8D-06, -9.7D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.597841 2 Cl s 26 -5.570710 1 Ce px
95 3.206798 1 Ce fxyy 97 3.199703 1 Ce fxzz
9 3.155158 1 Ce s 102 -2.824253 1 Ce gxxxx
23 -2.689702 1 Ce px 50 2.695135 1 Ce dxx
92 2.572445 1 Ce fxxx 114 2.371866 1 Ce gyyzz
Vector 87 Occ=0.000000D+00 E= 1.645832D+00
MO Center= 1.8D+00, -5.8D-06, -8.8D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.818923 2 Cl s 26 5.041582 1 Ce px
148 -4.152282 2 Cl dxx 151 -3.811876 2 Cl dyy
153 -3.811987 2 Cl dzz 23 3.622073 1 Ce px
95 -3.542909 1 Ce fxyy 97 -3.543785 1 Ce fxzz
92 -2.676446 1 Ce fxxx 82 -2.569391 1 Ce fxxx
Vector 88 Occ=0.000000D+00 E= 1.675271D+00
MO Center= -5.5D-01, 2.0D-06, 3.5D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.141795 1 Ce pz 25 11.189015 1 Ce pz
94 -10.294424 1 Ce fxxz 99 -10.285020 1 Ce fyyz
101 -10.287099 1 Ce fzzz 84 -7.378417 1 Ce fxxz
89 -7.372271 1 Ce fyyz 91 -7.365299 1 Ce fzzz
19 -2.050089 1 Ce pz 74 -1.171797 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.678472D+00
MO Center= -5.5D-01, 3.5D-05, 8.2D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.122072 1 Ce py 24 11.260018 1 Ce py
93 -10.291287 1 Ce fxxy 98 -10.278703 1 Ce fyyy
100 -10.279058 1 Ce fyzz 83 -7.406456 1 Ce fxxy
88 -7.409240 1 Ce fyyy 90 -7.427183 1 Ce fyzz
18 -2.066111 1 Ce py 73 -1.181245 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.746798D+00
MO Center= -6.7D-01, -2.2D-05, -2.2D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.096112 1 Ce px 92 -11.591919 1 Ce fxxx
95 -10.811282 1 Ce fxyy 97 -10.807777 1 Ce fxzz
23 9.498496 1 Ce px 87 -6.807955 1 Ce fxzz
82 -6.753665 1 Ce fxxx 85 -6.776060 1 Ce fxyy
9 3.195498 1 Ce s 122 -2.096476 2 Cl s
Vector 91 Occ=0.000000D+00 E= 1.986559D+00
MO Center= -4.9D-01, -1.2D-05, -2.4D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.928105 1 Ce fxyz 96 -2.247605 1 Ce fxyz
66 -1.731336 1 Ce fxyz 76 -1.666355 1 Ce fxyz
146 0.246747 2 Cl dyz 152 -0.054774 2 Cl dyz
106 0.047543 1 Ce gxxyz
Vector 92 Occ=0.000000D+00 E= 1.991768D+00
MO Center= -4.9D-01, -4.0D-05, -5.3D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.458914 1 Ce fxyy 87 -2.462569 1 Ce fxzz
97 1.337381 1 Ce fxzz 95 -0.903439 1 Ce fxyy
67 0.881915 1 Ce fxzz 77 0.859613 1 Ce fxzz
65 -0.847952 1 Ce fxyy 75 -0.807786 1 Ce fxyy
26 -0.348425 1 Ce px 122 0.151575 2 Cl s
Vector 93 Occ=0.000000D+00 E= 1.992925D+00
MO Center= -5.4D-01, 4.1D-06, 5.2D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.050320 1 Ce fyyz 99 -1.437141 1 Ce fyyz
69 -1.081490 1 Ce fyyz 79 -1.048509 1 Ce fyyz
91 -1.004010 1 Ce fzzz 101 0.416402 1 Ce fzzz
71 0.348455 1 Ce fzzz 81 0.335431 1 Ce fzzz
84 -0.130776 1 Ce fxxz 87 -0.069408 1 Ce fxzz
Vector 94 Occ=0.000000D+00 E= 1.993246D+00
MO Center= -5.4D-01, 3.3D-05, 5.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.027356 1 Ce fyzz 100 -1.484141 1 Ce fyzz
70 -1.079526 1 Ce fyzz 80 -1.053500 1 Ce fyzz
88 -1.030836 1 Ce fyyy 98 0.376916 1 Ce fyyy
68 0.346043 1 Ce fyyy 78 0.325420 1 Ce fyyy
83 -0.172097 1 Ce fxxy 27 0.117180 1 Ce py
Vector 95 Occ=0.000000D+00 E= 2.041314D+00
MO Center= -4.2D-01, 6.8D-06, -1.0D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.155858 1 Ce fxxz 94 -1.412634 1 Ce fxxz
64 -1.071242 1 Ce fxxz 74 -1.005026 1 Ce fxxz
91 -0.797121 1 Ce fzzz 101 0.679779 1 Ce fzzz
89 -0.654726 1 Ce fyyz 99 0.618467 1 Ce fyyz
28 -0.569552 1 Ce pz 141 0.365812 2 Cl pz
Vector 96 Occ=0.000000D+00 E= 2.052644D+00
MO Center= -4.2D-01, 1.8D-07, 1.7D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.186779 1 Ce fxxy 93 -1.342827 1 Ce fxxy
63 -1.074575 1 Ce fxxy 73 -1.006580 1 Ce fxxy
88 -0.759303 1 Ce fyyy 98 0.727698 1 Ce fyyy
100 0.657831 1 Ce fyzz 27 -0.644814 1 Ce py
90 -0.601102 1 Ce fyzz 140 0.369239 2 Cl py
Vector 97 Occ=0.000000D+00 E= 2.179764D+00
MO Center= -3.5D-01, 7.1D-06, 1.4D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.403246 1 Ce px 122 -4.566945 2 Cl s
95 -4.019598 1 Ce fxyy 97 -3.965442 1 Ce fxzz
23 -2.096914 1 Ce px 85 2.039819 1 Ce fxyy
56 1.979474 1 Ce dxx 87 1.905760 1 Ce fxzz
82 -1.368499 1 Ce fxxx 139 1.372775 2 Cl px
Vector 98 Occ=0.000000D+00 E= 2.199058D+00
MO Center= 2.0D+00, -3.5D-07, -1.4D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.109362 2 Cl pz 135 1.968216 2 Cl pz
28 -1.399823 1 Ce pz 141 1.226025 2 Cl pz
94 0.986430 1 Ce fxxz 125 -0.778034 2 Cl pz
99 0.688950 1 Ce fyyz 101 0.689714 1 Ce fzzz
132 -0.583394 2 Cl pz 104 0.577130 1 Ce gxxxz
Vector 99 Occ=0.000000D+00 E= 2.199276D+00
MO Center= 2.0D+00, -8.5D-06, -1.9D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.108257 2 Cl py 134 1.966912 2 Cl py
27 -1.393301 1 Ce py 140 1.224407 2 Cl py
93 0.989281 1 Ce fxxy 124 -0.777444 2 Cl py
98 0.683474 1 Ce fyyy 100 0.685217 1 Ce fyzz
103 0.580469 1 Ce gxxxy 131 -0.582758 2 Cl py
Vector 100 Occ=0.000000D+00 E= 2.268057D+00
MO Center= -2.4D-02, 6.7D-07, -4.7D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.736857 1 Ce gxxzz 105 -3.695080 1 Ce gxxyy
8 3.667875 1 Ce s 114 -3.646433 1 Ce gyyzz
9 -2.879063 1 Ce s 55 2.170046 1 Ce dzz
53 2.110501 1 Ce dyy 50 1.944760 1 Ce dxx
49 -1.908009 1 Ce dzz 47 -1.882819 1 Ce dyy
Vector 101 Occ=0.000000D+00 E= 2.307020D+00
MO Center= 1.9D+00, -1.2D-07, 1.7D-07, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.901698 2 Cl dyz 152 -1.223705 2 Cl dyz
86 -0.748984 1 Ce fxyz 96 0.622507 1 Ce fxyz
106 0.521083 1 Ce gxxyz 66 0.227792 1 Ce fxyz
76 0.203944 1 Ce fxyz 113 -0.155430 1 Ce gyyyz
115 -0.155712 1 Ce gyzzz 60 0.115487 1 Ce dyz
Vector 102 Occ=0.000000D+00 E= 2.307090D+00
MO Center= 1.9D+00, -9.4D-08, 1.1D-06, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.951356 2 Cl dyy 147 -0.949796 2 Cl dzz
151 -0.619880 2 Cl dyy 153 0.603628 2 Cl dzz
85 -0.395501 1 Ce fxyy 87 0.363724 1 Ce fxzz
95 0.324593 1 Ce fxyy 97 -0.301959 1 Ce fxzz
107 -0.263845 1 Ce gxxzz 105 0.258310 1 Ce gxxyy
Vector 103 Occ=0.000000D+00 E= 2.471079D+00
MO Center= 1.6D+00, -4.3D-05, -8.2D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.592247 1 Ce px 122 -2.391007 2 Cl s
92 -2.115227 1 Ce fxxx 85 -1.840585 1 Ce fxyy
87 -1.824365 1 Ce fxzz 23 1.800945 1 Ce px
136 -1.668452 2 Cl px 9 -1.550667 1 Ce s
102 -1.277555 1 Ce gxxxx 8 1.269406 1 Ce s
Vector 104 Occ=0.000000D+00 E= 2.474519D+00
MO Center= 1.8D+00, 3.1D-07, 8.4D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.893394 2 Cl dxz 150 -1.638164 2 Cl dxz
104 -1.060528 1 Ce gxxxz 94 -0.840496 1 Ce fxxz
28 -0.826012 1 Ce pz 84 0.722882 1 Ce fxxz
99 0.551949 1 Ce fyyz 101 0.551538 1 Ce fzzz
58 -0.458344 1 Ce dxz 25 0.433777 1 Ce pz
Vector 105 Occ=0.000000D+00 E= 2.475052D+00
MO Center= 1.8D+00, 4.5D-05, 1.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.891588 2 Cl dxy 149 -1.638206 2 Cl dxy
103 -1.064599 1 Ce gxxxy 27 -0.842953 1 Ce py
93 -0.835556 1 Ce fxxy 83 0.746182 1 Ce fxxy
98 0.564496 1 Ce fyyy 100 0.563032 1 Ce fyzz
57 -0.459544 1 Ce dxy 24 0.420133 1 Ce py
Vector 106 Occ=0.000000D+00 E= 2.897799D+00
MO Center= 1.4D+00, 3.0D-06, 4.0D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -3.365664 2 Cl s 26 3.307491 1 Ce px
102 2.804523 1 Ce gxxxx 136 2.370889 2 Cl px
50 -1.991743 1 Ce dxx 95 -1.937440 1 Ce fxyy
97 -1.937373 1 Ce fxzz 121 1.793194 2 Cl s
133 -1.611145 2 Cl px 56 1.552361 1 Ce dxx
Vector 107 Occ=0.000000D+00 E= 3.726127D+00
MO Center= -6.1D-01, 4.7D-04, -2.8D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.172241 1 Ce pz 84 -14.321090 1 Ce fxxz
89 -14.315799 1 Ce fyyz 91 -14.315265 1 Ce fzzz
28 11.471409 1 Ce pz 22 8.934969 1 Ce pz
94 -7.978904 1 Ce fxxz 99 -7.980502 1 Ce fyyz
101 -7.980610 1 Ce fzzz 19 -5.442270 1 Ce pz
Vector 108 Occ=0.000000D+00 E= 3.734025D+00
MO Center= -5.8D-01, 1.7D-04, 1.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.313359 1 Ce py 83 -14.440531 1 Ce fxxy
88 -14.436108 1 Ce fyyy 90 -14.446632 1 Ce fyzz
27 11.544685 1 Ce py 21 9.067350 1 Ce py
93 -8.025848 1 Ce fxxy 98 -8.030488 1 Ce fyyy
100 -8.027571 1 Ce fyzz 18 -5.498565 1 Ce py
Vector 109 Occ=0.000000D+00 E= 3.734728D+00
MO Center= -5.4D-01, -5.6D-04, -1.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.328361 1 Ce dyz 106 -7.276579 1 Ce gxxyz
113 -7.299088 1 Ce gyyyz 115 -7.302528 1 Ce gyzzz
48 -6.673436 1 Ce dyz 42 1.903643 1 Ce dyz
60 0.757399 1 Ce dyz 24 0.731446 1 Ce py
36 0.575820 1 Ce dyz 83 -0.547057 1 Ce fxxy
Vector 110 Occ=0.000000D+00 E= 3.745222D+00
MO Center= -5.4D-01, -1.8D-04, 4.4D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.196890 1 Ce dzz 53 6.116693 1 Ce dyy
105 -3.683122 1 Ce gxxyy 116 3.665460 1 Ce gzzzz
112 -3.622705 1 Ce gyyyy 107 3.584301 1 Ce gxxzz
49 3.354307 1 Ce dzz 47 -3.321730 1 Ce dyy
43 -0.961368 1 Ce dzz 41 0.947833 1 Ce dyy
Vector 111 Occ=0.000000D+00 E= 3.759182D+00
MO Center= -4.6D-01, 1.0D-04, -2.2D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.409594 1 Ce dxz 104 -7.468729 1 Ce gxxxz
109 -7.377730 1 Ce gxyyz 111 -7.381106 1 Ce gxzzz
46 -6.653337 1 Ce dxz 25 -2.923062 1 Ce pz
84 2.231633 1 Ce fxxz 89 2.218448 1 Ce fyyz
91 2.216499 1 Ce fzzz 28 -1.908061 1 Ce pz
Vector 112 Occ=0.000000D+00 E= 3.771742D+00
MO Center= -4.0D-01, -2.5D-04, 5.2D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.904037 1 Ce px 82 -14.654734 1 Ce fxxx
85 -14.538489 1 Ce fxyy 87 -14.549585 1 Ce fxzz
26 13.928979 1 Ce px 95 -9.254992 1 Ce fxyy
97 -9.253634 1 Ce fxzz 20 9.041979 1 Ce px
92 -8.785758 1 Ce fxxx 17 -5.524204 1 Ce px
Vector 113 Occ=0.000000D+00 E= 3.777352D+00
MO Center= -4.9D-01, 2.6D-04, 1.2D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.499152 1 Ce dxy 103 -7.518071 1 Ce gxxxy
108 -7.425658 1 Ce gxyyy 110 -7.430422 1 Ce gxyzz
45 -6.717785 1 Ce dxy 39 1.907398 1 Ce dxy
24 -1.521965 1 Ce py 83 1.188300 1 Ce fxxy
88 1.168734 1 Ce fyyy 90 1.169939 1 Ce fyzz
Vector 114 Occ=0.000000D+00 E= 3.946307D+00
MO Center= -5.4D-01, -1.6D-06, 6.4D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 8.165598 1 Ce dxx 102 -5.609739 1 Ce gxxxx
114 4.541402 1 Ce gyyzz 44 -4.282743 1 Ce dxx
26 4.184338 1 Ce px 53 -4.072425 1 Ce dyy
55 -3.947123 1 Ce dzz 92 -3.272799 1 Ce fxxx
23 3.184099 1 Ce px 85 -2.609064 1 Ce fxyy
Vector 115 Occ=0.000000D+00 E= 4.413594D+00
MO Center= 1.9D+00, -1.4D-07, -2.3D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.764886 2 Cl s 121 7.123162 2 Cl s
151 -4.008396 2 Cl dyy 153 -4.008343 2 Cl dzz
148 -3.930854 2 Cl dxx 120 -3.629983 2 Cl s
142 -3.210453 2 Cl dxx 145 -3.191313 2 Cl dyy
147 -3.191330 2 Cl dzz 26 -2.907886 1 Ce px
Vector 116 Occ=0.000000D+00 E= 6.435663D+00
MO Center= -5.4D-01, -2.7D-06, -1.4D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.828764 1 Ce fxyz 66 -3.819800 1 Ce fxyz
86 -3.562416 1 Ce fxyz 96 1.098141 1 Ce fxyz
152 -0.051010 2 Cl dyz 80 -0.046186 1 Ce fyzz
70 0.029490 1 Ce fyzz
Vector 117 Occ=0.000000D+00 E= 6.440150D+00
MO Center= -5.4D-01, -3.1D-05, 1.3D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.690984 1 Ce fyzz 70 -2.388568 1 Ce fyzz
90 -2.076414 1 Ce fyzz 78 -1.039567 1 Ce fyyy
88 0.804794 1 Ce fyyy 100 0.744905 1 Ce fyzz
68 0.716532 1 Ce fyyy 83 0.373066 1 Ce fxxy
73 -0.312816 1 Ce fxxy 63 0.235758 1 Ce fxxy
Vector 118 Occ=0.000000D+00 E= 6.442249D+00
MO Center= -5.4D-01, 2.8D-05, -3.1D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.145995 1 Ce fxzz 75 -2.659711 1 Ce fxyy
67 -2.027071 1 Ce fxzz 65 1.777993 1 Ce fxyy
85 1.777325 1 Ce fxyy 87 -1.769459 1 Ce fxzz
97 0.752924 1 Ce fxzz 95 -0.340192 1 Ce fxyy
26 -0.300647 1 Ce px 82 0.227339 1 Ce fxxx
Vector 119 Occ=0.000000D+00 E= 6.445002D+00
MO Center= -5.4D-01, -5.5D-06, 2.7D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.674418 1 Ce fyyz 69 -2.414379 1 Ce fyyz
89 -2.263832 1 Ce fyyz 81 -0.977177 1 Ce fzzz
74 -0.773517 1 Ce fxxz 99 0.705190 1 Ce fyyz
71 0.639149 1 Ce fzzz 91 0.567928 1 Ce fzzz
64 0.497350 1 Ce fxxz 84 0.467505 1 Ce fxxz
Vector 120 Occ=0.000000D+00 E= 6.475010D+00
MO Center= -5.4D-01, 6.6D-06, 1.3D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.652682 1 Ce fxxz 64 -2.361789 1 Ce fxxz
84 -2.242044 1 Ce fxxz 81 -1.140215 1 Ce fzzz
91 0.779122 1 Ce fzzz 94 0.772697 1 Ce fxxz
71 0.750846 1 Ce fzzz 101 -0.331494 1 Ce fzzz
28 0.208195 1 Ce pz 89 0.183936 1 Ce fyyz
Vector 121 Occ=0.000000D+00 E= 6.500184D+00
MO Center= -5.4D-01, 8.0D-06, 8.7D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.699911 1 Ce fxxy 63 -2.402703 1 Ce fxxy
83 -2.317644 1 Ce fxxy 78 -1.040985 1 Ce fyyy
93 0.765957 1 Ce fxxy 68 0.676499 1 Ce fyyy
88 0.668839 1 Ce fyyy 80 -0.575127 1 Ce fyzz
90 0.386158 1 Ce fyzz 70 0.370257 1 Ce fyzz
Vector 122 Occ=0.000000D+00 E= 6.566985D+00
MO Center= -5.3D-01, -5.4D-06, -7.8D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.522133 1 Ce fxyy 26 2.382561 1 Ce px
77 -2.030028 1 Ce fxzz 122 -1.924100 2 Cl s
85 1.747417 1 Ce fxyy 95 -1.696551 1 Ce fxyy
65 1.628606 1 Ce fxyy 97 -1.605383 1 Ce fxzz
72 1.570073 1 Ce fxxx 87 1.448952 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.326653D+00
MO Center= -5.3D-01, 3.0D-06, 2.8D-06, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.202255 1 Ce gxxzz 105 -3.180617 1 Ce gxxyy
44 -3.026414 1 Ce dxx 8 3.010639 1 Ce s
114 -2.949141 1 Ce gyyzz 49 -2.865501 1 Ce dzz
47 -2.836935 1 Ce dyy 50 2.576514 1 Ce dxx
5 2.481453 1 Ce s 4 -2.360081 1 Ce s
Vector 124 Occ=0.000000D+00 E= 8.009951D+00
MO Center= -5.4D-01, 7.2D-07, -2.0D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.531519 1 Ce pz 25 17.218127 1 Ce pz
84 -15.631718 1 Ce fxxz 89 -15.621809 1 Ce fyyz
91 -15.622218 1 Ce fzzz 19 -11.905956 1 Ce pz
28 7.527154 1 Ce pz 74 -6.658116 1 Ce fxxz
79 -6.675581 1 Ce fyyz 81 -6.675211 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 8.024410D+00
MO Center= -5.4D-01, -2.1D-05, 3.2D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.517366 1 Ce py 24 17.183528 1 Ce py
83 -15.600563 1 Ce fxxy 88 -15.593774 1 Ce fyyy
90 -15.612045 1 Ce fyzz 18 -11.891984 1 Ce py
27 7.510354 1 Ce py 73 -6.665728 1 Ce fxxy
78 -6.678721 1 Ce fyyy 80 -6.650221 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.045530D+00
MO Center= -5.3D-01, 1.8D-05, 1.4D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.716836 1 Ce px 23 17.313200 1 Ce px
82 -16.041214 1 Ce fxxx 85 -15.957165 1 Ce fxyy
87 -15.977838 1 Ce fxzz 17 -12.100895 1 Ce px
26 9.349321 1 Ce px 75 -6.771276 1 Ce fxyy
77 -6.738996 1 Ce fxzz 72 -6.699791 1 Ce fxxx
Vector 127 Occ=0.000000D+00 E= 1.056236D+01
MO Center= -5.4D-01, -1.4D-05, -1.5D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.495194 1 Ce dyz 48 -7.276178 1 Ce dyz
42 7.036075 1 Ce dyz 106 -4.703166 1 Ce gxxyz
113 -4.707348 1 Ce gyyyz 115 -4.707799 1 Ce gyzzz
36 -3.507502 1 Ce dyz 60 0.400618 1 Ce dyz
52 -0.043231 1 Ce dxz 51 -0.042229 1 Ce dxy
Vector 128 Occ=0.000000D+00 E= 1.057282D+01
MO Center= -5.4D-01, 1.3D-05, 2.4D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.679130 1 Ce dxz 46 -7.359072 1 Ce dxz
40 7.065603 1 Ce dxz 104 -4.867167 1 Ce gxxxz
109 -4.834562 1 Ce gxyyz 111 -4.834942 1 Ce gxzzz
34 -3.511140 1 Ce dxz 58 0.470091 1 Ce dxz
22 -0.090176 1 Ce pz 28 -0.089264 1 Ce pz
Vector 129 Occ=0.000000D+00 E= 1.058062D+01
MO Center= -5.4D-01, -4.2D-06, -2.1D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.276156 1 Ce dzz 53 4.208095 1 Ce dyy
49 3.656315 1 Ce dzz 47 -3.613322 1 Ce dyy
43 -3.539852 1 Ce dzz 41 3.493827 1 Ce dyy
105 -2.381131 1 Ce gxxyy 116 2.367961 1 Ce gzzzz
112 -2.333066 1 Ce gyyyy 107 2.316130 1 Ce gxxzz
Vector 130 Occ=0.000000D+00 E= 1.060062D+01
MO Center= -5.4D-01, 4.7D-06, 1.1D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.663495 1 Ce dxy 45 -7.350517 1 Ce dxy
39 7.063464 1 Ce dxy 103 -4.857675 1 Ce gxxxy
108 -4.825321 1 Ce gxyyy 110 -4.825586 1 Ce gxyzz
33 -3.511946 1 Ce dxy 57 0.468963 1 Ce dxy
27 -0.082266 1 Ce py 21 -0.078073 1 Ce py
Vector 131 Occ=0.000000D+00 E= 1.071793D+01
MO Center= -5.4D-01, -9.4D-07, -7.3D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.644518 1 Ce dxx 44 -4.630155 1 Ce dxx
38 4.193527 1 Ce dxx 102 -3.456546 1 Ce gxxxx
114 3.008005 1 Ce gyyzz 53 -2.841540 1 Ce dyy
55 -2.722693 1 Ce dzz 47 2.168222 1 Ce dyy
41 -2.105145 1 Ce dyy 32 -2.064503 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.426393D+01
MO Center= 2.0D+00, -9.4D-10, -2.1D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.901179 2 Cl s 122 4.252980 2 Cl s
119 -3.152348 2 Cl s 142 -2.539829 2 Cl dxx
145 -2.534381 2 Cl dyy 147 -2.534379 2 Cl dzz
151 -1.825659 2 Cl dyy 153 -1.825662 2 Cl dzz
148 -1.805414 2 Cl dxx 120 1.421800 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.695674D+01
MO Center= -5.4D-01, -1.8D-08, -2.7D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.447584 1 Ce pz 74 -16.225860 1 Ce fxxz
79 -16.224073 1 Ce fyyz 81 -16.223454 1 Ce fzzz
25 12.341225 1 Ce pz 84 -12.270880 1 Ce fxxz
89 -12.272136 1 Ce fyyz 91 -12.272614 1 Ce fzzz
19 10.007395 1 Ce pz 16 8.632915 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.698102D+01
MO Center= -5.4D-01, -3.8D-06, -9.3D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.438803 1 Ce py 73 -16.223356 1 Ce fxxy
78 -16.221332 1 Ce fyyy 80 -16.220316 1 Ce fyzz
24 12.331914 1 Ce py 83 -12.263306 1 Ce fxxy
88 -12.264706 1 Ce fyyy 90 -12.265298 1 Ce fyzz
18 10.011451 1 Ce py 15 8.632309 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.700753D+01
MO Center= -5.4D-01, 3.7D-06, 2.7D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.728088 1 Ce px 72 -16.321147 1 Ce fxxx
75 -16.334262 1 Ce fxyy 77 -16.332990 1 Ce fxzz
82 -12.612755 1 Ce fxxx 85 -12.583248 1 Ce fxyy
87 -12.583993 1 Ce fxzz 23 12.474057 1 Ce px
17 9.860274 1 Ce px 14 8.657598 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.468453D+01
MO Center= -5.3D-01, -4.8D-08, -4.8D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.975581 1 Ce s 4 -24.665484 1 Ce s
32 -12.810489 1 Ce dxx 35 -12.789915 1 Ce dyy
37 -12.790232 1 Ce dzz 3 12.287698 1 Ce s
2 -4.673054 1 Ce s 6 4.468232 1 Ce s
7 2.729576 1 Ce s 44 -2.126288 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.583045D+01
MO Center= 2.0D+00, -1.7D-09, 9.2D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.441685 2 Cl py 124 3.406344 2 Cl py
134 -2.416726 2 Cl py 137 1.259265 2 Cl py
140 -0.606697 2 Cl py 27 0.480160 1 Ce py
93 -0.299643 1 Ce fxxy 131 0.295020 2 Cl py
98 -0.232187 1 Ce fyyy 100 -0.232182 1 Ce fyzz
Vector 138 Occ=0.000000D+00 E= 2.583053D+01
MO Center= 2.0D+00, 2.9D-11, 5.3D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.441684 2 Cl pz 125 3.406342 2 Cl pz
135 -2.416720 2 Cl pz 138 1.259258 2 Cl pz
141 -0.606691 2 Cl pz 28 0.480164 1 Ce pz
94 -0.299665 1 Ce fxxz 132 0.295013 2 Cl pz
99 -0.232186 1 Ce fyyz 101 -0.232199 1 Ce fzzz
Vector 139 Occ=0.000000D+00 E= 2.685905D+01
MO Center= 2.0D+00, 1.2D-08, 1.6D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.532333 2 Cl px 126 3.534856 2 Cl px
133 -2.693748 2 Cl px 136 1.758028 2 Cl px
5 -1.166928 1 Ce s 102 0.977499 1 Ce gxxxx
50 -0.912091 1 Ce dxx 4 0.864477 1 Ce s
121 0.592157 2 Cl s 26 0.545766 1 Ce px
Vector 140 Occ=0.000000D+00 E= 6.307942D+01
MO Center= -5.4D-01, 5.3D-10, -5.5D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.780076 1 Ce pz 16 7.735971 1 Ce pz
19 7.665733 1 Ce pz 74 -7.209048 1 Ce fxxz
79 -7.209188 1 Ce fyyz 81 -7.209115 1 Ce fzzz
25 4.543696 1 Ce pz 84 -4.484414 1 Ce fxxz
89 -4.484054 1 Ce fyyz 91 -4.484104 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.309569D+01
MO Center= -5.4D-01, -8.3D-07, -3.3D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.781808 1 Ce py 15 7.730410 1 Ce py
18 7.670969 1 Ce py 73 -7.212297 1 Ce fxxy
78 -7.212408 1 Ce fyyy 80 -7.212331 1 Ce fyzz
24 4.543770 1 Ce py 83 -4.484726 1 Ce fxxy
88 -4.484385 1 Ce fyyy 90 -4.484444 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.310823D+01
MO Center= -5.4D-01, 7.9D-07, 5.2D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.899978 1 Ce px 14 7.758695 1 Ce px
17 7.628815 1 Ce px 72 -7.260717 1 Ce fxxx
75 -7.265242 1 Ce fxyy 77 -7.265135 1 Ce fxzz
82 -4.620555 1 Ce fxxx 23 4.596072 1 Ce px
85 -4.610201 1 Ce fxyy 87 -4.610277 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.712513D+01
MO Center= -5.4D-01, 3.5D-08, 3.4D-08, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.321829 1 Ce s 4 -33.985191 1 Ce s
3 24.286147 1 Ce s 32 -12.945324 1 Ce dxx
35 -12.937356 1 Ce dyy 37 -12.937353 1 Ce dzz
2 -11.017955 1 Ce s 6 3.099465 1 Ce s
7 2.638725 1 Ce s 8 -2.283091 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.339979D+02
MO Center= -5.4D-01, 1.5D-08, 1.5D-08, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.969460 1 Ce s 5 9.590763 1 Ce s
4 -9.225781 1 Ce s 2 -6.664919 1 Ce s
32 -2.879729 1 Ce dxx 35 -2.878418 1 Ce dyy
37 -2.878405 1 Ce dzz 1 1.211828 1 Ce s
8 -0.838926 1 Ce s 7 0.454171 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.665024D+02
MO Center= -5.4D-01, 1.5D-07, 6.0D-11, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.789695 1 Ce py 63 25.915414 1 Ce fxxy
68 25.915410 1 Ce fyyy 70 25.915274 1 Ce fyzz
18 -21.863712 1 Ce py 73 15.386815 1 Ce fxxy
78 15.386968 1 Ce fyyy 80 15.387087 1 Ce fyzz
21 -10.447972 1 Ce py 83 4.042820 1 Ce fxxy
Vector 146 Occ=0.000000D+00 E= 1.665189D+02
MO Center= -5.4D-01, -2.3D-11, -2.1D-07, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.788084 1 Ce pz 64 25.914838 1 Ce fxxz
69 25.914808 1 Ce fyyz 71 25.914812 1 Ce fzzz
19 -21.865076 1 Ce pz 74 15.388372 1 Ce fxxz
79 15.388542 1 Ce fyyz 81 15.388545 1 Ce fzzz
22 -10.450081 1 Ce pz 84 4.043936 1 Ce fxxz
Vector 147 Occ=0.000000D+00 E= 1.665301D+02
MO Center= -5.4D-01, -1.5D-07, 2.0D-07, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.777304 1 Ce px 62 25.917133 1 Ce fxxx
65 25.916315 1 Ce fxyy 67 25.916206 1 Ce fxzz
17 -21.846263 1 Ce px 72 15.421496 1 Ce fxxx
75 15.424590 1 Ce fxyy 77 15.424692 1 Ce fxzz
20 -10.523636 1 Ce px 82 4.127230 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.212672D+02
MO Center= 2.0D+00, 1.9D-11, 5.3D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978341 2 Cl s 119 -1.762664 2 Cl s
117 -1.555302 2 Cl s 121 1.117572 2 Cl s
122 0.973379 2 Cl s 120 0.788132 2 Cl s
142 -0.610493 2 Cl dxx 145 -0.609520 2 Cl dyy
147 -0.609520 2 Cl dzz 151 -0.414091 2 Cl dyy
Vector 149 Occ=0.000000D+00 E= 2.545672D+02
MO Center= -5.4D-01, -6.0D-09, -7.5D-09, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.307385 1 Ce s 3 22.810820 1 Ce s
4 -21.704149 1 Ce s 2 -12.502503 1 Ce s
32 -7.252695 1 Ce dxx 35 -7.248667 1 Ce dyy
37 -7.248650 1 Ce dzz 8 -1.767386 1 Ce s
7 1.258324 1 Ce s 50 0.997038 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.632464D+02
MO Center= -5.4D-01, -7.4D-10, -8.1D-10, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.767052 1 Ce s 5 19.080504 1 Ce s
4 -18.170826 1 Ce s 2 -17.884558 1 Ce s
32 -5.686188 1 Ce dxx 35 -5.683045 1 Ce dyy
37 -5.683058 1 Ce dzz 1 1.916253 1 Ce s
8 -1.740888 1 Ce s 50 0.918460 1 Ce dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 9 8 14
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.802
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 12 11 10 15 16 17 18 19 20
overlap 1.000 0.801 1.000 1.000 1.000 0.992 1.000 1.000 0.992 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 41 42 23 24 25 26 27 28
overlap 0.999 0.998 0.956 0.911 0.996 0.999 0.996 0.993 0.970 0.997
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 30 31 32 37 34 38 35 39 40
overlap 0.994 0.978 0.984 0.980 0.999 0.942 0.762 0.719 0.964 0.733
alpha 41 42 43 44 45 46 47 48 49 50
beta 33 36 45 43 44 46 47 48 49 51
overlap 0.769 0.987 0.960 0.998 0.993 0.995 0.995 0.999 0.997 0.998
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 55 53 54 56 57 59 58 62
overlap 0.992 0.998 0.927 0.990 0.971 0.999 0.999 0.954 0.970 0.945
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 61 63 64 65 66 67 68 70 69
overlap 1.000 0.995 1.000 0.998 0.996 1.000 0.999 0.995 0.993 0.998
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 75 78 77 79 81
overlap 1.000 1.000 0.991 1.000 1.000 1.000 0.992 0.999 0.999 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 83 84 85 86 87 88 89 90
overlap 0.996 0.999 0.998 0.995 0.999 1.000 1.000 1.000 1.000 0.999
alpha 91 92 93 94 95 96 97 98 99 100
beta 93 94 92 91 96 95 97 98 99 100
overlap 0.985 1.000 0.999 1.000 0.999 0.986 0.999 1.000 1.000 0.999
alpha 101 102 103 104 105 106 107 108 109 110
beta 102 101 103 104 105 106 110 107 108 109
overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.928 0.930
alpha 111 112 113 114 115 116 117 118 119 120
beta 113 111 112 114 115 119 121 116 118 117
overlap 0.998 0.999 0.999 0.999 1.000 0.888 0.966 1.000 0.999 0.965
alpha 121 122 123 124 125 126 127 128 129 130
beta 120 122 123 124 125 126 129 127 128 130
overlap 0.888 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 137 139 140
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 146 145 147 148 149 150
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha
beta
overlap
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
center of mass
--------------
x = -0.05839965 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 641.047700518928 0.000000000000
0.000000000000 0.000000000000 641.047700518928
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -24.000000 -22.000000 47.000000
1 1 0 0 -3.079318 -17.162711 -19.559611 33.643004
1 0 1 0 0.000097 0.000119 -0.000022 0.000000
1 0 0 1 0.000145 0.000167 -0.000022 0.000000
2 2 0 0 -29.279120 -152.856746 -149.145337 272.722963
2 1 1 0 -0.000081 -0.000196 0.000115 0.000000
2 1 0 1 -0.000477 -0.000669 0.000191 0.000000
2 0 2 0 -25.780875 -13.607775 -12.173101 0.000000
2 0 1 1 -0.000439 -0.000508 0.000069 0.000000
2 0 0 2 -25.505544 -13.289149 -12.216395 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 46
Alpha electrons : 24
Beta electrons : 22
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
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.
--- ---------- --------- --------- ---------
Ce 1.85 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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=m06-2x formula=Ce1Cl1 charge=1 mult=3
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -1.015607 0.000000 0.000000 0.000046 -0.000002 -0.000003
2 Cl 3.771248 0.000000 0.000000 -0.000046 0.000002 0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 3.17 |
----------------------------------------
| WALL | 0.02 | 3.70 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -934.90338617 -1.2D-04 0.00005 0.00005 0.01230 0.02131 280.7
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 2.53309 -0.00005
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 46
Alpha electrons : 24
Beta electrons : 22
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
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.
--- ---------- --------- --------- ---------
Ce 1.85 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89655E-08
Largest S eigenvalue : 9.87016E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.90D-08 1.44D-06 9.87D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Time after variat. SCF: 282.6
Time prior to 1st pass: 282.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62215260
Stack Space remaining (MW): 62.26 62257884
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -934.9033853807 -1.04D+03 3.45D-06 5.72D-08 285.0
1.95D-06 5.81D-08
d= 0,ls=0.0,diis 2 -934.9033853897 -8.95D-09 2.29D-06 3.37D-08 287.2
6.82D-07 3.35D-08
Total DFT energy = -934.903385389700
One electron energy = -1656.971697947260
Coulomb energy = 673.928351413537
Exchange-Corr. energy = -58.394063444539
Nuclear repulsion energy = 106.534024588562
Numeric. integr. density = 45.999999301957
Total iterative time = 4.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027703D+02
MO Center= 2.0D+00, -1.9D-11, -4.1D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653968 2 Cl s 117 0.411439 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.138992D+01
MO Center= -5.4D-01, -1.4D-07, -2.6D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.109622 1 Ce s 4 1.032926 1 Ce s
3 -0.592510 1 Ce s 2 0.212423 1 Ce s
6 -0.208858 1 Ce s 7 -0.120291 1 Ce s
8 0.056850 1 Ce s 43 -0.038717 1 Ce dzz
38 -0.038158 1 Ce dxx 41 -0.036845 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.913600D+00
MO Center= 2.0D+00, -8.6D-09, -2.5D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.616002 2 Cl s 119 0.498229 2 Cl s
118 -0.327485 2 Cl s 117 -0.121962 2 Cl s
121 0.025118 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.319981D+00
MO Center= -5.4D-01, -2.2D-08, -5.0D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.633539 1 Ce pz 13 0.315453 1 Ce pz
19 -0.155686 1 Ce pz
Vector 5 Occ=1.000000D+00 E=-8.317552D+00
MO Center= -5.4D-01, -8.3D-07, 4.7D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.635466 1 Ce px 11 0.315662 1 Ce px
17 -0.153399 1 Ce px
Vector 6 Occ=1.000000D+00 E=-8.305591D+00
MO Center= -5.4D-01, 8.3D-07, 2.6D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.637142 1 Ce py 12 0.315842 1 Ce py
18 -0.150595 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.634549D+00
MO Center= 2.0D+00, -1.6D-08, -1.2D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238770 2 Cl px 126 0.335739 2 Cl px
133 0.045055 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.634003D+00
MO Center= 2.0D+00, -5.2D-10, 2.0D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238689 2 Cl pz 128 0.335655 2 Cl pz
135 0.045415 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.633932D+00
MO Center= 2.0D+00, 2.3D-08, -1.4D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238688 2 Cl py 127 0.335654 2 Cl py
134 0.045415 2 Cl py
Vector 10 Occ=1.000000D+00 E=-4.449721D+00
MO Center= -5.4D-01, 6.5D-08, -3.4D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.556825 1 Ce dzz 43 0.390525 1 Ce dzz
35 -0.312564 1 Ce dyy 32 -0.236283 1 Ce dxx
41 -0.222099 1 Ce dyy 38 -0.169194 1 Ce dxx
49 0.156900 1 Ce dzz 47 -0.092178 1 Ce dyy
44 -0.068772 1 Ce dxx
Vector 11 Occ=1.000000D+00 E=-4.439286D+00
MO Center= -5.4D-01, -4.1D-06, -1.1D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.962373 1 Ce dxy 39 0.677274 1 Ce dxy
45 0.278714 1 Ce dxy
Vector 12 Occ=1.000000D+00 E=-4.437587D+00
MO Center= -5.4D-01, 3.8D-06, 1.5D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.503216 1 Ce dxx 35 -0.456959 1 Ce dyy
38 0.354000 1 Ce dxx 41 -0.321962 1 Ce dyy
44 0.143161 1 Ce dxx 47 -0.132085 1 Ce dyy
37 -0.043262 1 Ce dzz 43 -0.031501 1 Ce dzz
Vector 13 Occ=1.000000D+00 E=-4.428032D+00
MO Center= -5.4D-01, 1.3D-06, 4.3D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963816 1 Ce dyz 42 0.679443 1 Ce dyz
48 0.271762 1 Ce dyz
Vector 14 Occ=1.000000D+00 E=-4.424140D+00
MO Center= -5.4D-01, -1.1D-06, -5.9D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.965217 1 Ce dxz 40 0.681059 1 Ce dxz
46 0.267380 1 Ce dxz
Vector 15 Occ=1.000000D+00 E=-1.814426D+00
MO Center= -5.4D-01, 8.5D-06, 9.2D-06, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.768004 1 Ce s 4 -0.567001 1 Ce s
8 -0.371603 1 Ce s 3 0.293415 1 Ce s
49 -0.191007 1 Ce dzz 44 -0.189736 1 Ce dxx
47 -0.190056 1 Ce dyy 55 -0.175543 1 Ce dzz
50 -0.164156 1 Ce dxx 53 -0.163125 1 Ce dyy
Vector 16 Occ=1.000000D+00 E=-1.113227D+00
MO Center= -5.1D-02, 7.5D-06, 1.7D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.557134 1 Ce px 20 0.404643 1 Ce px
14 0.332183 1 Ce px 121 0.277061 2 Cl s
120 -0.164269 2 Cl s 11 0.130270 1 Ce px
122 0.095211 2 Cl s 26 0.090961 1 Ce px
119 -0.085795 2 Cl s 136 -0.055212 2 Cl px
Vector 17 Occ=1.000000D+00 E=-1.088359D+00
MO Center= -5.4D-01, 5.0D-06, -1.5D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.645268 1 Ce pz 22 0.469191 1 Ce pz
16 0.381639 1 Ce pz 13 0.149546 1 Ce pz
28 0.075966 1 Ce pz 101 0.045707 1 Ce fzzz
99 0.042014 1 Ce fyyz 19 -0.039118 1 Ce pz
94 0.037831 1 Ce fxxz 74 -0.034763 1 Ce fxxz
Vector 18 Occ=1.000000D+00 E=-1.081442D+00
MO Center= -5.4D-01, -6.0D-06, 3.2D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.641676 1 Ce py 21 0.454227 1 Ce py
15 0.382260 1 Ce py 12 0.150095 1 Ce py
27 0.074419 1 Ce py 93 0.046412 1 Ce fxxy
98 0.046335 1 Ce fyyy 100 0.045384 1 Ce fyzz
18 -0.033291 1 Ce py 80 -0.032237 1 Ce fyzz
Vector 19 Occ=1.000000D+00 E=-9.799052D-01
MO Center= 1.5D+00, -2.0D-07, 2.1D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.608842 2 Cl s 120 -0.364609 2 Cl s
23 -0.325610 1 Ce px 122 0.283678 2 Cl s
20 -0.223640 1 Ce px 119 -0.189961 2 Cl s
14 -0.185030 1 Ce px 118 0.096602 2 Cl s
11 -0.072527 1 Ce px 148 0.068623 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-5.240124D-01
MO Center= 1.7D+00, -2.3D-05, -4.3D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.525294 2 Cl px 123 -0.327517 2 Cl px
139 0.284063 2 Cl px 133 0.245766 2 Cl px
23 0.167308 1 Ce px 26 -0.133937 1 Ce px
56 -0.133158 1 Ce dxx 95 0.124042 1 Ce fxyy
97 0.120084 1 Ce fxzz 9 -0.117660 1 Ce s
Vector 21 Occ=1.000000D+00 E=-5.118709D-01
MO Center= 1.8D+00, 3.3D-06, 1.7D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.538547 2 Cl pz 141 0.358586 2 Cl pz
125 -0.327060 2 Cl pz 135 0.242344 2 Cl pz
58 0.140073 1 Ce dxz 52 0.114509 1 Ce dxz
94 0.089531 1 Ce fxxz 25 -0.083353 1 Ce pz
128 -0.081886 2 Cl pz 64 0.065297 1 Ce fxxz
Vector 22 Occ=1.000000D+00 E=-5.117232D-01
MO Center= 1.8D+00, 1.2D-05, 7.9D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.537793 2 Cl py 140 0.358871 2 Cl py
124 -0.326713 2 Cl py 134 0.242119 2 Cl py
57 0.132743 1 Ce dxy 63 0.116299 1 Ce fxxy
51 0.101462 1 Ce dxy 93 0.101631 1 Ce fxxy
73 0.085280 1 Ce fxxy 24 -0.083307 1 Ce py
Vector 23 Occ=1.000000D+00 E=-4.120072D-01
MO Center= -5.5D-01, -1.2D-04, 1.7D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.949140 1 Ce fyyz 79 0.661840 1 Ce fyyz
64 0.591346 1 Ce fxxz 89 0.566725 1 Ce fyyz
71 -0.514203 1 Ce fzzz 74 0.409132 1 Ce fxxz
81 -0.361264 1 Ce fzzz 84 0.348502 1 Ce fxxz
91 -0.306778 1 Ce fzzz 99 0.308308 1 Ce fyyz
Vector 24 Occ=1.000000D+00 E=-3.981977D-01
MO Center= -6.7D-01, 5.1D-05, -2.5D-04, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.201309 1 Ce fxxy 73 0.845693 1 Ce fxxy
83 0.719032 1 Ce fxxy 93 0.400733 1 Ce fxxy
68 -0.381685 1 Ce fyyy 78 -0.269982 1 Ce fyyy
51 -0.246358 1 Ce dxy 88 -0.231247 1 Ce fyyy
57 -0.219392 1 Ce dxy 98 -0.129707 1 Ce fyyy
Vector 25 Occ=0.000000D+00 E=-2.255915D-01
MO Center= -9.2D-01, 1.0D-04, 1.1D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.420276 1 Ce s 26 -0.364951 1 Ce px
56 -0.360603 1 Ce dxx 50 -0.311950 1 Ce dxx
8 -0.277413 1 Ce s 10 0.268150 1 Ce s
129 -0.231206 2 Cl s 5 0.212970 1 Ce s
122 0.205148 2 Cl s 95 0.193461 1 Ce fxyy
Vector 26 Occ=0.000000D+00 E=-1.864255D-01
MO Center= -5.5D-01, 3.1D-04, 5.1D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.112365 1 Ce dyz 54 0.951812 1 Ce dyz
36 -0.256031 1 Ce dyz 42 -0.159356 1 Ce dyz
48 0.124543 1 Ce dyz 115 -0.121382 1 Ce gyzzz
106 -0.117374 1 Ce gxxyz 113 -0.116281 1 Ce gyyyz
96 -0.053710 1 Ce fxyz 66 -0.029865 1 Ce fxyz
Vector 27 Occ=0.000000D+00 E=-1.859890D-01
MO Center= -5.5D-01, 1.7D-04, 8.2D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.568623 1 Ce dzz 59 0.531748 1 Ce dyy
55 -0.479980 1 Ce dzz 53 0.456404 1 Ce dyy
37 0.129385 1 Ce dzz 35 -0.127487 1 Ce dyy
43 0.080277 1 Ce dzz 41 -0.077335 1 Ce dyy
107 0.069039 1 Ce gxxzz 49 -0.065526 1 Ce dzz
Vector 28 Occ=0.000000D+00 E=-1.758088D-01
MO Center= -1.0D+00, -2.2D-04, -7.7D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.953495 1 Ce dxz 52 0.770326 1 Ce dxz
31 -0.526786 1 Ce pz 28 -0.371432 1 Ce pz
99 0.234021 1 Ce fyyz 34 -0.213544 1 Ce dxz
141 -0.209234 2 Cl pz 101 0.179314 1 Ce fzzz
132 0.163663 2 Cl pz 94 0.156587 1 Ce fxxz
Vector 29 Occ=0.000000D+00 E=-1.705657D-01
MO Center= -9.4D-01, -4.7D-04, -1.6D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.878462 1 Ce dxy 51 0.685261 1 Ce dxy
30 -0.595965 1 Ce py 63 0.264348 1 Ce fxxy
27 -0.223308 1 Ce py 83 0.214961 1 Ce fxxy
33 -0.199160 1 Ce dxy 140 -0.198802 2 Cl py
73 0.194405 1 Ce fxxy 93 0.180307 1 Ce fxxy
Vector 30 Occ=0.000000D+00 E=-1.659134D-01
MO Center= -1.7D+00, 6.4D-05, 2.6D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.107238 1 Ce px 9 0.924852 1 Ce s
129 -0.883523 2 Cl s 122 0.580776 2 Cl s
56 -0.505867 1 Ce dxx 50 -0.350440 1 Ce dxx
130 0.232480 2 Cl px 139 -0.183578 2 Cl px
23 -0.172344 1 Ce px 26 0.157706 1 Ce px
Vector 31 Occ=0.000000D+00 E=-1.350103D-01
MO Center= -2.5D-01, 8.3D-05, 7.8D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.957081 1 Ce pz 58 0.572400 1 Ce dxz
52 0.466931 1 Ce dxz 28 0.273199 1 Ce pz
141 -0.222568 2 Cl pz 94 -0.207425 1 Ce fxxz
25 -0.196381 1 Ce pz 138 -0.148465 2 Cl pz
34 -0.138968 1 Ce dxz 101 -0.132548 1 Ce fzzz
Vector 32 Occ=0.000000D+00 E=-1.314850D-01
MO Center= -1.6D-01, 3.0D-04, 6.7D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.960310 1 Ce py 57 0.631664 1 Ce dxy
51 0.484910 1 Ce dxy 140 -0.233276 2 Cl py
63 0.178836 1 Ce fxxy 137 -0.161621 2 Cl py
33 -0.146147 1 Ce dxy 24 -0.127881 1 Ce py
73 0.121646 1 Ce fxxy 39 -0.100516 1 Ce dxy
Vector 33 Occ=0.000000D+00 E=-8.090933D-02
MO Center= 7.9D-01, -6.1D-05, 3.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.092191 1 Ce s 10 -2.040179 1 Ce s
29 -1.154027 1 Ce px 129 0.778248 2 Cl s
56 -0.764167 1 Ce dxx 122 0.459524 2 Cl s
50 -0.407942 1 Ce dxx 130 -0.283857 2 Cl px
26 0.265784 1 Ce px 97 -0.239673 1 Ce fxzz
Vector 34 Occ=0.000000D+00 E=-6.532270D-02
MO Center= -1.7D+00, 7.1D-05, -1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.542585 1 Ce s 10 -2.238317 1 Ce s
26 -1.160002 1 Ce px 59 -0.984577 1 Ce dyy
61 -0.970700 1 Ce dzz 29 0.919825 1 Ce px
122 -0.787721 2 Cl s 97 0.665077 1 Ce fxzz
95 0.618948 1 Ce fxyy 8 -0.539512 1 Ce s
Vector 35 Occ=0.000000D+00 E=-2.490410D-02
MO Center= -5.2D-01, -1.4D-04, -1.3D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.776918 1 Ce fxyz 76 1.288877 1 Ce fxyz
96 1.237400 1 Ce fxyz 86 1.222385 1 Ce fxyz
152 0.051858 2 Cl dyz 60 0.042359 1 Ce dyz
106 -0.033465 1 Ce gxxyz
Vector 36 Occ=0.000000D+00 E=-2.424923D-02
MO Center= 4.0D-01, -3.6D-04, 7.3D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.023799 1 Ce s 129 -2.270887 2 Cl s
130 1.710876 2 Cl px 26 -1.629246 1 Ce px
29 1.337954 1 Ce px 122 1.151446 2 Cl s
92 0.847649 1 Ce fxxx 67 -0.751680 1 Ce fxzz
56 -0.623125 1 Ce dxx 95 0.587362 1 Ce fxyy
Vector 37 Occ=0.000000D+00 E=-2.213457D-02
MO Center= 6.7D-02, 1.2D-04, -8.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.897528 1 Ce fxxz 132 -0.761395 2 Cl pz
69 -0.670518 1 Ce fyyz 74 0.635874 1 Ce fxxz
84 0.600030 1 Ce fxxz 99 -0.552059 1 Ce fyyz
79 -0.492420 1 Ce fyyz 94 0.494538 1 Ce fxxz
89 -0.488312 1 Ce fyyz 31 0.305396 1 Ce pz
Vector 38 Occ=0.000000D+00 E=-1.252929D-02
MO Center= 7.8D-01, -5.8D-03, -2.6D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.272429 2 Cl py 70 0.816337 1 Ce fyzz
100 0.689310 1 Ce fyzz 90 0.608989 1 Ce fyzz
80 0.578549 1 Ce fyzz 140 -0.536049 2 Cl py
30 -0.471967 1 Ce py 27 -0.247447 1 Ce py
68 -0.218252 1 Ce fyyy 63 -0.163619 1 Ce fxxy
Vector 39 Occ=0.000000D+00 E=-1.195978D-02
MO Center= -3.5D-01, 6.5D-03, -6.9D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.304275 1 Ce s 65 -0.978360 1 Ce fxyy
129 -0.861113 2 Cl s 67 0.702266 1 Ce fxzz
130 0.699676 2 Cl px 75 -0.694064 1 Ce fxyy
85 -0.679175 1 Ce fxyy 97 0.674089 1 Ce fxzz
95 -0.525050 1 Ce fxyy 122 0.525796 2 Cl s
Vector 40 Occ=0.000000D+00 E=-9.944986D-03
MO Center= 9.6D-01, -6.9D-04, 4.6D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.361014 2 Cl py 70 -0.775497 1 Ce fyzz
140 -0.593855 2 Cl py 80 -0.529902 1 Ce fyzz
90 -0.486232 1 Ce fyzz 30 -0.461205 1 Ce py
27 -0.454243 1 Ce py 98 0.350905 1 Ce fyyy
100 -0.339461 1 Ce fyzz 93 0.320727 1 Ce fxxy
Vector 41 Occ=0.000000D+00 E=-8.961097D-03
MO Center= 1.8D+00, -1.1D-06, 1.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.689279 2 Cl pz 141 -0.756513 2 Cl pz
28 -0.666065 1 Ce pz 94 0.602672 1 Ce fxxz
31 -0.551498 1 Ce pz 64 0.449235 1 Ce fxxz
84 0.370195 1 Ce fxxz 74 0.336871 1 Ce fxxz
69 -0.328263 1 Ce fyyz 101 0.279378 1 Ce fzzz
Vector 42 Occ=0.000000D+00 E=-1.346271D-03
MO Center= 1.4D+00, -4.9D-05, -9.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.262268 1 Ce s 129 -4.186427 2 Cl s
29 2.154485 1 Ce px 122 1.851849 2 Cl s
59 -1.013274 1 Ce dyy 61 -1.007064 1 Ce dzz
26 -0.819916 1 Ce px 139 0.780761 2 Cl px
10 0.650804 1 Ce s 92 0.486152 1 Ce fxxx
Vector 43 Occ=0.000000D+00 E= 4.176263D-02
MO Center= 1.4D+00, 1.7D-04, 4.6D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.939819 2 Cl s 122 -2.611635 2 Cl s
130 -2.545368 2 Cl px 9 -2.263225 1 Ce s
26 -1.763870 1 Ce px 29 -1.251282 1 Ce px
92 0.892802 1 Ce fxxx 10 -0.798786 1 Ce s
139 0.608498 2 Cl px 97 0.536892 1 Ce fxzz
Vector 44 Occ=0.000000D+00 E= 5.631451D-02
MO Center= -7.6D-01, 1.3D-05, 2.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.697071 1 Ce pz 94 -4.449397 1 Ce fxxz
99 -4.454872 1 Ce fyyz 101 -4.454974 1 Ce fzzz
25 -2.768368 1 Ce pz 31 -1.547563 1 Ce pz
84 -0.652983 1 Ce fxxz 91 -0.639892 1 Ce fzzz
89 -0.635144 1 Ce fyyz 132 0.413323 2 Cl pz
Vector 45 Occ=0.000000D+00 E= 5.686445D-02
MO Center= -7.2D-01, 3.5D-05, 4.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.690866 1 Ce py 98 -4.459455 1 Ce fyyy
100 -4.456586 1 Ce fyzz 93 -4.426961 1 Ce fxxy
24 -2.753125 1 Ce py 30 -1.509016 1 Ce py
90 -0.666577 1 Ce fyzz 83 -0.663010 1 Ce fxxy
88 -0.646085 1 Ce fyyy 131 0.374578 2 Cl py
Vector 46 Occ=0.000000D+00 E= 8.475368D-02
MO Center= -1.1D+00, 9.7D-06, 5.3D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.378833 1 Ce s 56 -5.190446 1 Ce dxx
59 -4.939448 1 Ce dyy 61 -4.943816 1 Ce dzz
10 -3.824851 1 Ce s 26 2.081485 1 Ce px
8 -1.732031 1 Ce s 129 -1.272997 2 Cl s
130 1.263847 2 Cl px 50 -1.120253 1 Ce dxx
Vector 47 Occ=0.000000D+00 E= 1.420150D-01
MO Center= 4.3D-01, -3.1D-05, -8.9D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.893121 1 Ce px 92 -5.247354 1 Ce fxxx
95 -5.186083 1 Ce fxyy 97 -5.171061 1 Ce fxzz
23 -3.472154 1 Ce px 129 -1.295297 2 Cl s
139 1.106041 2 Cl px 56 1.012489 1 Ce dxx
87 -0.719549 1 Ce fxzz 85 -0.712468 1 Ce fxyy
Vector 48 Occ=0.000000D+00 E= 1.848148D-01
MO Center= -4.8D-01, -4.4D-05, -2.0D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.057939 1 Ce dyz 113 -1.264217 1 Ce gyyyz
115 -1.261990 1 Ce gyzzz 106 -1.203192 1 Ce gxxyz
48 -0.652704 1 Ce dyz 42 0.333035 1 Ce dyz
36 0.250684 1 Ce dyz 54 -0.145386 1 Ce dyz
152 0.143699 2 Cl dyz 66 -0.059982 1 Ce fxyz
Vector 49 Occ=0.000000D+00 E= 1.898243D-01
MO Center= -4.8D-01, -3.3D-05, 1.3D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.090762 1 Ce dzz 59 -0.971675 1 Ce dyy
116 -0.648453 1 Ce gzzzz 112 0.627449 1 Ce gyyyy
107 -0.610285 1 Ce gxxzz 105 0.588692 1 Ce gxxyy
49 -0.327777 1 Ce dzz 47 0.324163 1 Ce dyy
9 -0.175024 1 Ce s 43 0.168024 1 Ce dzz
Vector 50 Occ=0.000000D+00 E= 2.362569D-01
MO Center= -3.9D-01, 3.3D-05, 3.4D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.502011 1 Ce dxz 111 -1.246824 1 Ce gxzzz
109 -1.239497 1 Ce gxyyz 104 -1.182319 1 Ce gxxxz
46 -0.633363 1 Ce dxz 28 -0.629652 1 Ce pz
31 0.408589 1 Ce pz 141 -0.389822 2 Cl pz
132 -0.378549 2 Cl pz 101 0.342426 1 Ce fzzz
Vector 51 Occ=0.000000D+00 E= 2.468581D-01
MO Center= -4.3D-01, 1.7D-04, 1.0D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.493636 1 Ce dxy 110 -1.230620 1 Ce gxyzz
108 -1.213998 1 Ce gxyyy 103 -1.152005 1 Ce gxxxy
45 -0.617500 1 Ce dxy 27 -0.537284 1 Ce py
140 -0.397274 2 Cl py 30 0.394658 1 Ce py
131 -0.363065 2 Cl py 39 0.313501 1 Ce dxy
Vector 52 Occ=0.000000D+00 E= 2.894970D-01
MO Center= -6.9D-01, 2.4D-04, -2.5D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.126026 1 Ce px 9 6.252458 1 Ce s
129 -4.383273 2 Cl s 23 -3.472194 1 Ce px
122 -3.071339 2 Cl s 95 -2.675342 1 Ce fxyy
92 -2.643899 1 Ce fxxx 97 -2.645588 1 Ce fxzz
56 2.140117 1 Ce dxx 29 1.940229 1 Ce px
Vector 53 Occ=0.000000D+00 E= 3.328518D-01
MO Center= 8.8D-01, 3.2D-02, -6.6D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.717324 1 Ce fxxy 27 -2.242774 1 Ce py
149 -0.917798 2 Cl dxy 100 0.838542 1 Ce fyzz
98 0.672503 1 Ce fyyy 140 -0.552379 2 Cl py
131 0.468943 2 Cl py 122 0.465015 2 Cl s
63 -0.439762 1 Ce fxxy 9 0.410848 1 Ce s
Vector 54 Occ=0.000000D+00 E= 3.330642D-01
MO Center= 2.4D+00, -3.2D-02, 9.6D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.375513 2 Cl s 9 3.033039 1 Ce s
139 -2.799861 2 Cl px 130 2.176446 2 Cl px
92 -1.652374 1 Ce fxxx 26 1.567675 1 Ce px
129 -1.525395 2 Cl s 56 -1.222713 1 Ce dxx
121 -1.089254 2 Cl s 95 -0.768741 1 Ce fxyy
Vector 55 Occ=0.000000D+00 E= 3.457000D-01
MO Center= 9.6D-01, -1.1D-04, -1.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.426792 1 Ce fxxz 28 -1.970621 1 Ce pz
99 1.091624 1 Ce fyyz 150 -0.946004 2 Cl dxz
141 -0.738053 2 Cl pz 132 0.615047 2 Cl pz
64 -0.504940 1 Ce fxxz 101 0.482001 1 Ce fzzz
104 0.363855 1 Ce gxxxz 58 -0.330051 1 Ce dxz
Vector 56 Occ=0.000000D+00 E= 3.597055D-01
MO Center= 9.1D-01, 1.2D-04, 2.8D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.308616 1 Ce fxyz 152 1.145729 2 Cl dyz
66 -0.802589 1 Ce fxyz 86 -0.729298 1 Ce fxyz
76 -0.430555 1 Ce fxyz 106 0.422047 1 Ce gxxyz
60 -0.340179 1 Ce dyz 146 0.244451 2 Cl dyz
113 0.137551 1 Ce gyyyz 115 0.134253 1 Ce gyzzz
Vector 57 Occ=0.000000D+00 E= 3.608421D-01
MO Center= 9.4D-01, 6.9D-05, -2.2D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.164823 1 Ce fxyy 97 -1.100987 1 Ce fxzz
153 -0.591443 2 Cl dzz 151 0.564364 2 Cl dyy
65 -0.416484 1 Ce fxyy 67 0.395952 1 Ce fxzz
87 0.369974 1 Ce fxzz 85 -0.367761 1 Ce fxyy
107 -0.237161 1 Ce gxxzz 75 -0.219952 1 Ce fxyy
Vector 58 Occ=0.000000D+00 E= 3.818951D-01
MO Center= 1.9D+00, -3.5D-05, -2.1D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.228616 2 Cl py 131 -1.419994 2 Cl py
27 -1.116325 1 Ce py 137 -1.100362 2 Cl py
93 0.741460 1 Ce fxxy 24 0.425181 1 Ce py
30 0.419599 1 Ce py 103 -0.343940 1 Ce gxxxy
100 0.331266 1 Ce fyzz 98 0.258675 1 Ce fyyy
Vector 59 Occ=0.000000D+00 E= 3.827939D-01
MO Center= 1.7D+00, -9.8D-05, 9.4D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.160164 2 Cl pz 132 -1.356090 2 Cl pz
28 -1.165915 1 Ce pz 138 -1.072473 2 Cl pz
94 0.846178 1 Ce fxxz 99 0.738463 1 Ce fyyz
25 0.441139 1 Ce pz 31 0.403095 1 Ce pz
104 -0.283161 1 Ce gxxxz 64 -0.216278 1 Ce fxxz
Vector 60 Occ=0.000000D+00 E= 4.118761D-01
MO Center= -4.4D-01, 9.7D-05, 1.8D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.028518 1 Ce fyyz 101 -1.112581 1 Ce fzzz
28 0.842262 1 Ce pz 69 -0.646411 1 Ce fyyz
94 -0.603553 1 Ce fxxz 89 -0.567391 1 Ce fyyz
79 -0.342555 1 Ce fyyz 141 -0.321312 2 Cl pz
150 0.227361 2 Cl dxz 64 0.188603 1 Ce fxxz
Vector 61 Occ=0.000000D+00 E= 4.284427D-01
MO Center= 2.0D+00, -2.8D-05, -4.7D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.682879 2 Cl s 129 -4.395997 2 Cl s
121 -3.586952 2 Cl s 26 2.915134 1 Ce px
148 -2.627504 2 Cl dxx 151 -2.073621 2 Cl dyy
153 -2.079473 2 Cl dzz 95 -1.472984 1 Ce fxyy
97 -1.473960 1 Ce fxzz 9 1.378625 1 Ce s
Vector 62 Occ=0.000000D+00 E= 4.397769D-01
MO Center= -5.4D-01, -2.7D-05, -1.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.214633 1 Ce fyzz 98 -0.968271 1 Ce fyyy
70 -0.759080 1 Ce fyzz 90 -0.657536 1 Ce fyzz
80 -0.394096 1 Ce fyzz 27 0.363753 1 Ce py
68 0.234668 1 Ce fyyy 93 -0.209220 1 Ce fxxy
88 0.182862 1 Ce fyyy 78 0.122513 1 Ce fyyy
Vector 63 Occ=0.000000D+00 E= 4.884102D-01
MO Center= 4.3D-01, -4.5D-05, 5.0D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.172877 1 Ce fxyz 152 -1.029308 2 Cl dyz
66 -0.906536 1 Ce fxyz 86 -0.730881 1 Ce fxyz
76 -0.481571 1 Ce fxyz 106 -0.465523 1 Ce gxxyz
146 -0.241804 2 Cl dyz 60 0.226343 1 Ce dyz
48 -0.032476 1 Ce dyz
Vector 64 Occ=0.000000D+00 E= 4.905370D-01
MO Center= 4.0D-01, 2.8D-05, -1.2D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.837712 1 Ce fxyy 97 -1.351511 1 Ce fxzz
151 -0.555244 2 Cl dyy 26 -0.518487 1 Ce px
67 0.467446 1 Ce fxzz 65 -0.464204 1 Ce fxyy
153 0.460916 2 Cl dzz 87 0.428738 1 Ce fxzz
85 -0.320603 1 Ce fxyy 92 0.268377 1 Ce fxxx
Vector 65 Occ=0.000000D+00 E= 5.521725D-01
MO Center= 5.3D-01, 7.0D-05, -3.9D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.488308 1 Ce s 26 -8.146197 1 Ce px
122 6.236065 2 Cl s 92 3.786582 1 Ce fxxx
97 3.314055 1 Ce fxzz 95 3.230712 1 Ce fxyy
56 -3.201814 1 Ce dxx 59 -2.873068 1 Ce dyy
61 -2.859326 1 Ce dzz 121 -2.383991 2 Cl s
Vector 66 Occ=0.000000D+00 E= 5.684014D-01
MO Center= -5.6D-01, 4.6D-06, 9.0D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.940947 1 Ce pz 99 -9.633156 1 Ce fyyz
101 -9.596185 1 Ce fzzz 94 -9.363409 1 Ce fxxz
84 -1.992794 1 Ce fxxz 91 -1.971094 1 Ce fzzz
89 -1.958330 1 Ce fyyz 25 -1.839691 1 Ce pz
22 1.217387 1 Ce pz 31 -0.938798 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 5.717222D-01
MO Center= -5.6D-01, -3.7D-05, 2.4D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.949933 1 Ce py 100 -9.649894 1 Ce fyzz
98 -9.596715 1 Ce fyyy 93 -9.391541 1 Ce fxxy
83 -2.001470 1 Ce fxxy 88 -1.991893 1 Ce fyyy
90 -1.966220 1 Ce fyzz 24 -1.812629 1 Ce py
21 1.218378 1 Ce py 30 -0.938370 1 Ce py
Vector 68 Occ=0.000000D+00 E= 5.903971D-01
MO Center= -1.3D+00, 1.6D-04, -2.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.178315 1 Ce px 9 8.444874 1 Ce s
92 -7.583304 1 Ce fxxx 97 -7.044659 1 Ce fxzz
95 -6.943667 1 Ce fxyy 59 -2.730421 1 Ce dyy
61 -2.715551 1 Ce dzz 56 -2.526352 1 Ce dxx
85 -1.614409 1 Ce fxyy 87 -1.581602 1 Ce fxzz
Vector 69 Occ=0.000000D+00 E= 6.437918D-01
MO Center= 5.1D-01, -2.8D-04, -3.4D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.660558 1 Ce fxxy 27 1.579505 1 Ce py
149 1.297435 2 Cl dxy 100 -1.164260 1 Ce fyzz
98 -1.116668 1 Ce fyyy 57 1.060460 1 Ce dxy
103 -1.016555 1 Ce gxxxy 140 -0.933256 2 Cl py
24 -0.677744 1 Ce py 51 0.423178 1 Ce dxy
Vector 70 Occ=0.000000D+00 E= 6.530642D-01
MO Center= 4.2D-01, 6.0D-06, -3.7D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.844732 1 Ce fxxz 28 1.325749 1 Ce pz
150 1.263492 2 Cl dxz 99 -1.102622 1 Ce fyyz
58 1.019014 1 Ce dxz 104 -0.997586 1 Ce gxxxz
101 -0.980407 1 Ce fzzz 141 -0.910713 2 Cl pz
25 -0.616545 1 Ce pz 64 -0.464152 1 Ce fxxz
Vector 71 Occ=0.000000D+00 E= 6.911042D-01
MO Center= 1.3D-01, 1.1D-04, 2.1D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 19.604463 1 Ce px 95 -10.528630 1 Ce fxyy
97 -10.538067 1 Ce fxzz 92 -8.089422 1 Ce fxxx
23 -4.622403 1 Ce px 122 -3.437253 2 Cl s
56 2.724008 1 Ce dxx 129 -1.523532 2 Cl s
82 -1.142694 1 Ce fxxx 121 0.952831 2 Cl s
Vector 72 Occ=0.000000D+00 E= 8.543313D-01
MO Center= 6.2D-01, 8.4D-06, 2.8D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.356829 2 Cl s 23 2.950065 1 Ce px
121 -2.946218 2 Cl s 139 -2.748125 2 Cl px
56 -2.395290 1 Ce dxx 26 -2.201738 1 Ce px
151 -2.045816 2 Cl dyy 153 -2.044696 2 Cl dzz
92 -1.790837 1 Ce fxxx 85 -1.189846 1 Ce fxyy
Vector 73 Occ=0.000000D+00 E= 1.151187D+00
MO Center= -5.4D-01, -5.1D-06, -1.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.278208 1 Ce gyyzz 116 -0.906050 1 Ce gzzzz
112 -0.673376 1 Ce gyyyy 105 -0.435029 1 Ce gxxyy
107 0.408790 1 Ce gxxzz 8 -0.331357 1 Ce s
55 0.215124 1 Ce dzz 7 -0.172860 1 Ce s
26 -0.138548 1 Ce px 53 0.115508 1 Ce dyy
Vector 74 Occ=0.000000D+00 E= 1.151329D+00
MO Center= -5.4D-01, -2.8D-06, -1.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 3.118478 1 Ce gyyyz 115 -2.794322 1 Ce gyzzz
106 0.234739 1 Ce gxxyz 54 -0.210540 1 Ce dyz
60 -0.041446 1 Ce dyz 48 0.026671 1 Ce dyz
Vector 75 Occ=0.000000D+00 E= 1.153067D+00
MO Center= -5.3D-01, 1.2D-05, 2.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.267066 1 Ce gxyyz 111 -2.098197 1 Ce gxzzz
104 0.070799 1 Ce gxxxz 52 -0.030066 1 Ce dxz
89 -0.026544 1 Ce fyyz
Vector 76 Occ=0.000000D+00 E= 1.156589D+00
MO Center= -5.3D-01, 2.1D-05, 3.5D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.296913 1 Ce gxyzz 108 -2.069116 1 Ce gxyyy
100 0.031382 1 Ce fyzz 27 -0.031215 1 Ce py
103 -0.026822 1 Ce gxxxy
Vector 77 Occ=0.000000D+00 E= 1.165881D+00
MO Center= -4.8D-01, -3.3D-05, -4.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.460203 1 Ce gxxyy 107 -3.468072 1 Ce gxxzz
114 0.594925 1 Ce gyyzz 112 -0.505573 1 Ce gyyyy
116 0.290659 1 Ce gzzzz 55 0.215676 1 Ce dzz
53 -0.177707 1 Ce dyy 153 0.084320 2 Cl dzz
151 -0.079200 2 Cl dyy 95 0.073988 1 Ce fxyy
Vector 78 Occ=0.000000D+00 E= 1.166528D+00
MO Center= -4.8D-01, -2.5D-05, -2.2D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.127010 1 Ce gxxyz 113 -0.691368 1 Ce gyyyz
115 -0.622019 1 Ce gyzzz 54 -0.576315 1 Ce dyz
152 -0.164016 2 Cl dyz 146 -0.122891 2 Cl dyz
96 0.118889 1 Ce fxyz 48 0.108568 1 Ce dyz
60 -0.085629 1 Ce dyz 36 0.042652 1 Ce dyz
Vector 79 Occ=0.000000D+00 E= 1.230590D+00
MO Center= -5.4D-01, -2.9D-05, -4.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.098447 1 Ce dyz 115 -5.901441 1 Ce gyzzz
113 -5.718012 1 Ce gyyyz 106 -5.200032 1 Ce gxxyz
60 1.329664 1 Ce dyz 48 -1.206746 1 Ce dyz
36 -0.571383 1 Ce dyz 42 0.207374 1 Ce dyz
152 -0.033740 2 Cl dyz
Vector 80 Occ=0.000000D+00 E= 1.234488D+00
MO Center= -5.4D-01, -1.5D-05, 1.2D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.562169 1 Ce dyy 55 -3.561129 1 Ce dzz
112 -2.908710 1 Ce gyyyy 116 2.880180 1 Ce gzzzz
105 -2.707441 1 Ce gxxyy 107 2.712511 1 Ce gxxzz
59 0.670930 1 Ce dyy 61 -0.660281 1 Ce dzz
49 0.612566 1 Ce dzz 47 -0.600688 1 Ce dyy
Vector 81 Occ=0.000000D+00 E= 1.241231D+00
MO Center= -3.9D-01, 4.6D-05, -3.7D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.391608 1 Ce gxyyz 111 5.315168 1 Ce gxzzz
52 -4.052026 1 Ce dxz 58 -1.201937 1 Ce dxz
104 0.732760 1 Ce gxxxz 46 0.717507 1 Ce dxz
28 -0.690323 1 Ce pz 99 0.433182 1 Ce fyyz
101 0.416570 1 Ce fzzz 150 -0.379485 2 Cl dxz
Vector 82 Occ=0.000000D+00 E= 1.242766D+00
MO Center= -3.3D-01, 1.7D-05, 4.5D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.806292 1 Ce gxyyy 110 4.735065 1 Ce gxyzz
51 -3.182211 1 Ce dxy 57 -1.041803 1 Ce dxy
27 -0.695375 1 Ce py 45 0.575515 1 Ce dxy
149 -0.437126 2 Cl dxy 100 0.424663 1 Ce fyzz
98 0.411842 1 Ce fyyy 140 0.278590 2 Cl py
Vector 83 Occ=0.000000D+00 E= 1.275026D+00
MO Center= -3.1D-01, 1.4D-04, 4.8D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.911388 1 Ce px 105 -3.523521 1 Ce gxxyy
107 -3.528192 1 Ce gxxzz 114 2.524251 1 Ce gyyzz
95 -2.452228 1 Ce fxyy 97 -2.439182 1 Ce fxzz
122 -2.070846 2 Cl s 50 1.951466 1 Ce dxx
9 1.672575 1 Ce s 92 -1.670005 1 Ce fxxx
Vector 84 Occ=0.000000D+00 E= 1.275152D+00
MO Center= -2.5D-01, 7.4D-06, -4.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.541338 1 Ce gxxxz 52 -5.896294 1 Ce dxz
111 3.541936 1 Ce gxzzz 109 3.434841 1 Ce gxyyz
58 -1.069811 1 Ce dxz 46 1.000130 1 Ce dxz
28 0.814171 1 Ce pz 34 0.468556 1 Ce dxz
99 -0.436674 1 Ce fyyz 101 -0.438691 1 Ce fzzz
Vector 85 Occ=0.000000D+00 E= 1.283902D+00
MO Center= -3.1D-01, -1.3D-04, 1.5D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -6.580084 1 Ce gxxxy 51 6.400310 1 Ce dxy
110 -4.243648 1 Ce gxyzz 108 -4.219515 1 Ce gxyyy
57 1.238649 1 Ce dxy 45 -1.082950 1 Ce dxy
27 -0.919814 1 Ce py 33 -0.514305 1 Ce dxy
98 0.506814 1 Ce fyyy 100 0.503824 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.453294D+00
MO Center= 3.3D-01, -1.0D-05, -2.1D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.512107 2 Cl s 26 -5.489597 1 Ce px
9 3.164751 1 Ce s 95 3.141328 1 Ce fxyy
97 3.135445 1 Ce fxzz 102 -2.833188 1 Ce gxxxx
50 2.667487 1 Ce dxx 23 -2.615312 1 Ce px
92 2.520107 1 Ce fxxx 114 2.340051 1 Ce gyyzz
Vector 87 Occ=0.000000D+00 E= 1.646718D+00
MO Center= 1.8D+00, -4.7D-06, -8.3D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.944838 2 Cl s 26 4.504106 1 Ce px
148 -4.199643 2 Cl dxx 151 -3.849664 2 Cl dyy
153 -3.849932 2 Cl dzz 23 3.344568 1 Ce px
95 -3.233429 1 Ce fxyy 97 -3.223657 1 Ce fxzz
82 -2.358728 1 Ce fxxx 92 -2.350730 1 Ce fxxx
Vector 88 Occ=0.000000D+00 E= 1.687032D+00
MO Center= -5.5D-01, -6.7D-07, 7.8D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.117164 1 Ce pz 25 11.213055 1 Ce pz
94 -10.285102 1 Ce fxxz 99 -10.282060 1 Ce fyyz
101 -10.285268 1 Ce fzzz 84 -7.382919 1 Ce fxxz
89 -7.375938 1 Ce fyyz 91 -7.372134 1 Ce fzzz
19 -2.078675 1 Ce pz 74 -1.160249 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.690411D+00
MO Center= -5.5D-01, -2.3D-06, -3.7D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.049617 1 Ce py 24 11.148082 1 Ce py
93 -10.260699 1 Ce fxxy 98 -10.242824 1 Ce fyyy
100 -10.228767 1 Ce fyzz 90 -7.342256 1 Ce fyzz
83 -7.295334 1 Ce fxxy 88 -7.323216 1 Ce fyyy
18 -2.056429 1 Ce py 73 -1.164874 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.754336D+00
MO Center= -7.0D-01, -3.5D-06, 2.4D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.273742 1 Ce px 92 -11.680522 1 Ce fxxx
95 -10.946088 1 Ce fxyy 97 -10.915674 1 Ce fxzz
23 9.558893 1 Ce px 87 -6.865317 1 Ce fxzz
82 -6.800287 1 Ce fxxx 85 -6.795539 1 Ce fxyy
9 3.191981 1 Ce s 17 -1.886038 1 Ce px
Vector 91 Occ=0.000000D+00 E= 1.958665D+00
MO Center= -5.4D-01, -5.2D-06, -3.7D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.938539 1 Ce fyyz 99 -1.341332 1 Ce fyyz
91 -1.126737 1 Ce fzzz 69 -0.987998 1 Ce fyyz
79 -0.942820 1 Ce fyyz 101 0.566384 1 Ce fzzz
84 0.416298 1 Ce fxxz 71 0.368552 1 Ce fzzz
81 0.348037 1 Ce fzzz 94 -0.207992 1 Ce fxxz
Vector 92 Occ=0.000000D+00 E= 1.961408D+00
MO Center= -5.4D-01, -2.5D-07, -8.9D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.017324 1 Ce fyzz 100 -1.467611 1 Ce fyzz
70 -1.079191 1 Ce fyzz 88 -1.040664 1 Ce fyyy
80 -1.022804 1 Ce fyzz 98 0.422133 1 Ce fyyy
68 0.348455 1 Ce fyyy 78 0.322557 1 Ce fyyy
83 -0.110762 1 Ce fxxy 27 0.069030 1 Ce py
Vector 93 Occ=0.000000D+00 E= 1.964344D+00
MO Center= -5.0D-01, -1.4D-05, -2.3D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.540153 1 Ce fxyy 87 -2.388341 1 Ce fxzz
97 1.302287 1 Ce fxzz 95 -0.977657 1 Ce fxyy
65 -0.868057 1 Ce fxyy 67 0.869521 1 Ce fxzz
77 0.827484 1 Ce fxzz 75 -0.804244 1 Ce fxyy
26 -0.273489 1 Ce px 92 0.153305 1 Ce fxxx
Vector 94 Occ=0.000000D+00 E= 1.974527D+00
MO Center= -4.9D-01, -1.3D-05, -2.4D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.934344 1 Ce fxyz 96 -2.279732 1 Ce fxyz
66 -1.727769 1 Ce fxyz 76 -1.644873 1 Ce fxyz
146 0.238301 2 Cl dyz 106 0.076332 1 Ce gxxyz
152 -0.048319 2 Cl dyz
Vector 95 Occ=0.000000D+00 E= 2.021266D+00
MO Center= -4.4D-01, 1.8D-05, -1.6D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.239719 1 Ce fxxy 93 -1.365669 1 Ce fxxy
63 -1.029987 1 Ce fxxy 73 -0.946829 1 Ce fxxy
98 0.792099 1 Ce fyyy 88 -0.746016 1 Ce fyyy
100 0.741478 1 Ce fyzz 27 -0.735741 1 Ce py
90 -0.643384 1 Ce fyzz 108 0.391861 1 Ce gxyyy
Vector 96 Occ=0.000000D+00 E= 2.025047D+00
MO Center= -4.3D-01, 6.7D-06, 3.8D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.152803 1 Ce fxxz 94 -1.413842 1 Ce fxxz
89 -1.137293 1 Ce fyyz 64 -1.053384 1 Ce fxxz
74 -0.975769 1 Ce fxxz 99 0.864914 1 Ce fyyz
101 0.630106 1 Ce fzzz 91 -0.621805 1 Ce fzzz
28 -0.602019 1 Ce pz 69 0.414297 1 Ce fyyz
Vector 97 Occ=0.000000D+00 E= 2.151178D+00
MO Center= -3.5D-01, -2.1D-05, -7.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.373171 1 Ce px 122 -4.625024 2 Cl s
95 -3.998737 1 Ce fxyy 97 -3.991219 1 Ce fxzz
23 -2.144491 1 Ce px 85 2.013944 1 Ce fxyy
87 1.998876 1 Ce fxzz 56 1.952661 1 Ce dxx
139 1.386780 2 Cl px 82 -1.352492 1 Ce fxxx
Vector 98 Occ=0.000000D+00 E= 2.199300D+00
MO Center= 2.0D+00, -1.3D-06, -8.2D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.110668 2 Cl pz 135 1.969902 2 Cl pz
28 -1.398273 1 Ce pz 141 1.228016 2 Cl pz
94 0.975946 1 Ce fxxz 125 -0.778824 2 Cl pz
99 0.688947 1 Ce fyyz 101 0.691016 1 Ce fzzz
132 -0.584104 2 Cl pz 104 0.573478 1 Ce gxxxz
Vector 99 Occ=0.000000D+00 E= 2.199458D+00
MO Center= 2.0D+00, -1.5D-06, 1.1D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.110788 2 Cl py 134 1.970084 2 Cl py
27 -1.388175 1 Ce py 140 1.228176 2 Cl py
93 0.968764 1 Ce fxxy 124 -0.778909 2 Cl py
98 0.683429 1 Ce fyyy 100 0.686551 1 Ce fyzz
131 -0.584003 2 Cl py 103 0.569256 1 Ce gxxxy
Vector 100 Occ=0.000000D+00 E= 2.277754D+00
MO Center= -7.4D-03, 8.6D-06, 2.0D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.722011 1 Ce gxxyy 107 -3.687777 1 Ce gxxzz
8 3.641249 1 Ce s 114 -3.601760 1 Ce gyyzz
9 -2.888732 1 Ce s 53 2.140047 1 Ce dyy
55 2.096288 1 Ce dzz 50 1.912112 1 Ce dxx
47 -1.869056 1 Ce dyy 49 -1.853713 1 Ce dzz
Vector 101 Occ=0.000000D+00 E= 2.307296D+00
MO Center= 1.9D+00, 8.6D-07, 2.6D-06, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.952437 2 Cl dyy 147 -0.951412 2 Cl dzz
151 -0.615413 2 Cl dyy 153 0.608598 2 Cl dzz
85 -0.359739 1 Ce fxyy 87 0.343717 1 Ce fxzz
97 -0.318249 1 Ce fxzz 95 0.287884 1 Ce fxyy
107 -0.287366 1 Ce gxxzz 105 0.229441 1 Ce gxxyy
Vector 102 Occ=0.000000D+00 E= 2.307512D+00
MO Center= 1.9D+00, 6.9D-07, 3.9D-08, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.902824 2 Cl dyz 152 -1.223817 2 Cl dyz
86 -0.726743 1 Ce fxyz 96 0.616534 1 Ce fxyz
106 0.516516 1 Ce gxxyz 66 0.219827 1 Ce fxyz
76 0.193791 1 Ce fxyz 113 -0.156890 1 Ce gyyyz
115 -0.156266 1 Ce gyzzz 60 0.115685 1 Ce dyz
Vector 103 Occ=0.000000D+00 E= 2.471894D+00
MO Center= 1.6D+00, -1.9D-04, -2.0D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.736758 1 Ce px 122 -2.470527 2 Cl s
92 -2.147432 1 Ce fxxx 85 -1.770559 1 Ce fxyy
87 -1.763017 1 Ce fxzz 23 1.734517 1 Ce px
136 -1.651891 2 Cl px 9 -1.624468 1 Ce s
8 1.335740 1 Ce s 102 -1.299953 1 Ce gxxxx
Vector 104 Occ=0.000000D+00 E= 2.474626D+00
MO Center= 1.8D+00, 2.2D-07, 2.0D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.895972 2 Cl dxz 150 -1.637779 2 Cl dxz
104 -1.051879 1 Ce gxxxz 28 -0.843848 1 Ce pz
94 -0.820527 1 Ce fxxz 84 0.718553 1 Ce fxxz
99 0.563839 1 Ce fyyz 101 0.560953 1 Ce fzzz
58 -0.457533 1 Ce dxz 25 0.411656 1 Ce pz
Vector 105 Occ=0.000000D+00 E= 2.474925D+00
MO Center= 1.8D+00, 1.8D-04, 1.1D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.895847 2 Cl dxy 149 -1.637918 2 Cl dxy
103 -1.041408 1 Ce gxxxy 27 -0.857488 1 Ce py
93 -0.813854 1 Ce fxxy 83 0.725822 1 Ce fxxy
98 0.571165 1 Ce fyyy 100 0.568623 1 Ce fyzz
57 -0.459560 1 Ce dxy 24 0.403672 1 Ce py
Vector 106 Occ=0.000000D+00 E= 2.898615D+00
MO Center= 1.4D+00, 7.1D-07, -5.5D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -3.364561 2 Cl s 26 3.313251 1 Ce px
102 2.805795 1 Ce gxxxx 136 2.371308 2 Cl px
50 -1.992462 1 Ce dxx 95 -1.946163 1 Ce fxyy
97 -1.943566 1 Ce fxzz 121 1.790000 2 Cl s
133 -1.611133 2 Cl px 56 1.545093 1 Ce dxx
Vector 107 Occ=0.000000D+00 E= 3.751188D+00
MO Center= -5.4D-01, -2.7D-04, 1.7D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.196344 1 Ce dzz 53 6.123749 1 Ce dyy
116 3.673381 1 Ce gzzzz 105 -3.645439 1 Ce gxxyy
107 3.624959 1 Ce gxxzz 112 -3.628189 1 Ce gyyyy
49 3.340054 1 Ce dzz 47 -3.300250 1 Ce dyy
43 -0.937965 1 Ce dzz 41 0.926691 1 Ce dyy
Vector 108 Occ=0.000000D+00 E= 3.756760D+00
MO Center= -5.9D-01, -1.1D-03, -1.8D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.115808 1 Ce pz 84 -14.242366 1 Ce fxxz
89 -14.242248 1 Ce fyyz 91 -14.245482 1 Ce fzzz
28 11.463832 1 Ce pz 22 8.752113 1 Ce pz
94 -7.976076 1 Ce fxxz 99 -7.976023 1 Ce fyyz
101 -7.975213 1 Ce fzzz 19 -5.331309 1 Ce pz
Vector 109 Occ=0.000000D+00 E= 3.760497D+00
MO Center= -6.0D-01, 9.3D-05, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 18.027114 1 Ce py 83 -13.429290 1 Ce fxxy
88 -13.421660 1 Ce fyyy 90 -13.416219 1 Ce fyzz
27 10.817423 1 Ce py 21 8.217382 1 Ce py
93 -7.524097 1 Ce fxxy 98 -7.528594 1 Ce fyyy
100 -7.528986 1 Ce fyzz 18 -5.028664 1 Ce py
Vector 110 Occ=0.000000D+00 E= 3.760677D+00
MO Center= -5.5D-01, 1.3D-03, 1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 11.662513 1 Ce dyz 106 -6.888622 1 Ce gxxyz
113 -6.913275 1 Ce gyyyz 115 -6.908378 1 Ce gyzzz
48 -6.286796 1 Ce dyz 24 -6.175491 1 Ce py
83 4.600770 1 Ce fxxy 88 4.598060 1 Ce fyyy
90 4.596202 1 Ce fyzz 27 -3.706554 1 Ce py
Vector 111 Occ=0.000000D+00 E= 3.783169D+00
MO Center= -4.7D-01, -7.5D-04, -3.6D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.412436 1 Ce dxy 103 -7.480679 1 Ce gxxxy
108 -7.384914 1 Ce gxyyy 110 -7.387975 1 Ce gxyzz
45 -6.627947 1 Ce dxy 24 -2.763921 1 Ce py
83 2.114103 1 Ce fxxy 88 2.100822 1 Ce fyyy
90 2.102072 1 Ce fyzz 39 1.848717 1 Ce dxy
Vector 112 Occ=0.000000D+00 E= 3.792309D+00
MO Center= -4.9D-01, -1.8D-05, -4.5D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.476172 1 Ce dxz 104 -7.512917 1 Ce gxxxz
109 -7.424067 1 Ce gxyyz 111 -7.421573 1 Ce gxzzz
46 -6.668536 1 Ce dxz 25 -2.008141 1 Ce pz
40 1.863082 1 Ce dxz 84 1.547583 1 Ce fxxz
89 1.536382 1 Ce fyyz 91 1.537094 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 3.798478D+00
MO Center= -3.8D-01, 7.5D-04, 1.5D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.607489 1 Ce px 82 -14.387557 1 Ce fxxx
85 -14.274494 1 Ce fxyy 87 -14.261699 1 Ce fxzz
26 13.711329 1 Ce px 95 -9.123070 1 Ce fxyy
97 -9.128616 1 Ce fxzz 20 8.698162 1 Ce px
92 -8.627967 1 Ce fxxx 17 -5.342587 1 Ce px
Vector 114 Occ=0.000000D+00 E= 3.957758D+00
MO Center= -5.7D-01, -1.1D-05, 2.5D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 8.105953 1 Ce dxx 102 -5.575081 1 Ce gxxxx
26 4.639562 1 Ce px 114 4.523389 1 Ce gyyzz
44 -4.233970 1 Ce dxx 53 -4.031181 1 Ce dyy
55 -3.956765 1 Ce dzz 23 3.798984 1 Ce px
92 -3.559603 1 Ce fxxx 85 -3.066876 1 Ce fxyy
Vector 115 Occ=0.000000D+00 E= 4.413854D+00
MO Center= 1.9D+00, 5.5D-07, 1.1D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.761373 2 Cl s 121 7.117867 2 Cl s
151 -4.006476 2 Cl dyy 153 -4.006508 2 Cl dzz
148 -3.929038 2 Cl dxx 120 -3.627728 2 Cl s
142 -3.208526 2 Cl dxx 145 -3.189477 2 Cl dyy
147 -3.189458 2 Cl dzz 26 -2.942058 1 Ce px
Vector 116 Occ=0.000000D+00 E= 6.364838D+00
MO Center= -5.4D-01, 7.4D-06, -1.3D-05, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.171446 1 Ce fyyz 69 -2.087207 1 Ce fyyz
89 -2.016042 1 Ce fyyz 81 -1.422378 1 Ce fzzz
74 0.968397 1 Ce fxxz 71 0.909267 1 Ce fzzz
91 0.797301 1 Ce fzzz 84 -0.696176 1 Ce fxxz
64 -0.637091 1 Ce fxxz 99 0.535840 1 Ce fyyz
Vector 117 Occ=0.000000D+00 E= 6.401281D+00
MO Center= -5.4D-01, -1.3D-05, 3.8D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.471378 1 Ce fxxy 63 -2.251664 1 Ce fxxy
83 -2.233006 1 Ce fxxy 78 -1.304748 1 Ce fyyy
68 0.836999 1 Ce fyyy 88 0.790241 1 Ce fyyy
93 0.713555 1 Ce fxxy 98 -0.388017 1 Ce fyyy
80 0.376831 1 Ce fyzz 70 -0.260992 1 Ce fyzz
Vector 118 Occ=0.000000D+00 E= 6.424873D+00
MO Center= -5.4D-01, -1.9D-06, -3.0D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.832055 1 Ce fxyz 66 -3.817685 1 Ce fxyz
86 -3.576451 1 Ce fxyz 96 1.104424 1 Ce fxyz
152 -0.051165 2 Cl dyz
Vector 119 Occ=0.000000D+00 E= 6.446448D+00
MO Center= -5.4D-01, -3.1D-05, 2.6D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.048530 1 Ce fxzz 75 2.777468 1 Ce fxyy
67 2.005559 1 Ce fxzz 87 1.981141 1 Ce fxzz
65 -1.787686 1 Ce fxyy 85 -1.589785 1 Ce fxyy
97 -0.645079 1 Ce fxzz 95 0.456594 1 Ce fxyy
23 -0.152799 1 Ce px 72 0.151599 1 Ce fxxx
Vector 120 Occ=0.000000D+00 E= 6.452598D+00
MO Center= -5.4D-01, 2.1D-05, 4.9D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.648608 1 Ce fyzz 70 -2.390850 1 Ce fyzz
90 -2.311269 1 Ce fyzz 73 -1.340594 1 Ce fxxy
63 0.849046 1 Ce fxxy 78 -0.811451 1 Ce fyyy
83 0.774479 1 Ce fxxy 100 0.712432 1 Ce fyzz
68 0.515418 1 Ce fyyy 88 0.413397 1 Ce fyyy
Vector 121 Occ=0.000000D+00 E= 6.459478D+00
MO Center= -5.4D-01, -1.6D-06, -5.1D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.557637 1 Ce fxxz 64 -2.322024 1 Ce fxxz
84 -2.328958 1 Ce fxxz 79 -1.875189 1 Ce fyyz
69 1.205281 1 Ce fyyz 89 1.090031 1 Ce fyyz
94 0.722647 1 Ce fxxz 81 -0.609975 1 Ce fzzz
99 -0.502394 1 Ce fyyz 71 0.372992 1 Ce fzzz
Vector 122 Occ=0.000000D+00 E= 6.569939D+00
MO Center= -5.4D-01, 2.4D-05, 5.6D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.452532 1 Ce fxyy 26 2.316175 1 Ce px
77 -2.015444 1 Ce fxzz 122 -1.918055 2 Cl s
85 1.855100 1 Ce fxyy 95 -1.649102 1 Ce fxyy
72 1.622979 1 Ce fxxx 65 1.602110 1 Ce fxyy
87 1.587974 1 Ce fxzz 97 -1.566792 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.313237D+00
MO Center= -5.4D-01, -9.0D-06, 2.6D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.221424 1 Ce gxxyy 107 -3.233307 1 Ce gxxzz
8 3.044603 1 Ce s 44 -3.045570 1 Ce dxx
114 -2.982917 1 Ce gyyzz 49 -2.886519 1 Ce dzz
47 -2.864337 1 Ce dyy 50 2.599422 1 Ce dxx
5 2.559932 1 Ce s 4 -2.423413 1 Ce s
Vector 124 Occ=0.000000D+00 E= 7.983659D+00
MO Center= -5.4D-01, -1.5D-06, -1.2D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.680188 1 Ce pz 25 17.444158 1 Ce pz
84 -15.793574 1 Ce fxxz 89 -15.796828 1 Ce fyyz
91 -15.802020 1 Ce fzzz 19 -11.942785 1 Ce pz
28 7.639949 1 Ce pz 74 -6.743028 1 Ce fxxz
79 -6.738533 1 Ce fyyz 81 -6.729162 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 7.987180D+00
MO Center= -5.4D-01, 3.2D-06, -6.2D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.732924 1 Ce py 24 17.472971 1 Ce py
83 -15.828712 1 Ce fxxy 88 -15.826070 1 Ce fyyy
90 -15.825686 1 Ce fyzz 18 -11.922521 1 Ce py
27 7.651834 1 Ce py 73 -6.763303 1 Ce fxxy
78 -6.767032 1 Ce fyyy 80 -6.775057 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.020748D+00
MO Center= -5.3D-01, 5.9D-06, 9.0D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.911713 1 Ce px 23 17.588161 1 Ce px
82 -16.272260 1 Ce fxxx 85 -16.187094 1 Ce fxyy
87 -16.182129 1 Ce fxzz 17 -12.139813 1 Ce px
26 9.549557 1 Ce px 75 -6.846927 1 Ce fxyy
77 -6.861422 1 Ce fxzz 72 -6.776661 1 Ce fxxx
Vector 127 Occ=0.000000D+00 E= 1.053859D+01
MO Center= -5.4D-01, -5.2D-06, -2.9D-06, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.406628 1 Ce dzz 53 4.145210 1 Ce dyy
49 3.745972 1 Ce dzz 43 -3.613856 1 Ce dzz
47 -3.558657 1 Ce dyy 41 3.424264 1 Ce dyy
105 -2.461350 1 Ce gxxyy 116 2.440897 1 Ce gzzzz
112 -2.300872 1 Ce gyyyy 107 2.271317 1 Ce gxxzz
Vector 128 Occ=0.000000D+00 E= 1.054038D+01
MO Center= -5.4D-01, -2.9D-06, -1.5D-05, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.563117 1 Ce dyz 48 -7.311532 1 Ce dyz
42 7.045971 1 Ce dyz 106 -4.744653 1 Ce gxxyz
113 -4.749703 1 Ce gyyyz 115 -4.745211 1 Ce gyzzz
36 -3.504949 1 Ce dyz 60 0.404559 1 Ce dyz
51 -0.032303 1 Ce dxy 45 0.027306 1 Ce dxy
Vector 129 Occ=0.000000D+00 E= 1.055727D+01
MO Center= -5.4D-01, 4.5D-06, 2.9D-06, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.739005 1 Ce dxz 46 -7.388633 1 Ce dxz
40 7.073941 1 Ce dxz 104 -4.904251 1 Ce gxxxz
109 -4.872385 1 Ce gxyyz 111 -4.869086 1 Ce gxzzz
34 -3.509498 1 Ce dxz 58 0.474430 1 Ce dxz
28 -0.081239 1 Ce pz 132 -0.071659 2 Cl pz
Vector 130 Occ=0.000000D+00 E= 1.056756D+01
MO Center= -5.3D-01, 2.7D-06, 1.5D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.742936 1 Ce dxy 45 -7.393731 1 Ce dxy
39 7.075562 1 Ce dxy 103 -4.909049 1 Ce gxxxy
108 -4.870322 1 Ce gxyyy 110 -4.872273 1 Ce gxyzz
33 -3.508145 1 Ce dxy 57 0.475039 1 Ce dxy
21 -0.121102 1 Ce py 27 -0.101360 1 Ce py
Vector 131 Occ=0.000000D+00 E= 1.069102D+01
MO Center= -5.4D-01, 2.5D-06, -1.9D-06, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.692950 1 Ce dxx 44 -4.657504 1 Ce dxx
38 4.198547 1 Ce dxx 102 -3.487575 1 Ce gxxxx
114 3.028830 1 Ce gyyzz 53 -3.013549 1 Ce dyy
55 -2.589970 1 Ce dzz 47 2.304369 1 Ce dyy
41 -2.228890 1 Ce dyy 32 -2.063376 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.426385D+01
MO Center= 2.0D+00, -1.6D-09, -3.2D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.901002 2 Cl s 122 4.252696 2 Cl s
119 -3.152353 2 Cl s 142 -2.539758 2 Cl dxx
145 -2.534325 2 Cl dyy 147 -2.534322 2 Cl dzz
151 -1.825564 2 Cl dyy 153 -1.825563 2 Cl dzz
148 -1.805412 2 Cl dxx 120 1.421890 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.696262D+01
MO Center= -5.4D-01, 4.5D-09, -2.0D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.384638 1 Ce pz 74 -16.207085 1 Ce fxxz
79 -16.203554 1 Ce fyyz 81 -16.203662 1 Ce fzzz
25 12.297779 1 Ce pz 84 -12.229088 1 Ce fxxz
89 -12.231509 1 Ce fyyz 91 -12.231176 1 Ce fzzz
19 10.029217 1 Ce pz 16 8.625688 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.698247D+01
MO Center= -5.4D-01, -2.5D-06, 8.6D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.339856 1 Ce py 73 -16.192506 1 Ce fxxy
78 -16.189815 1 Ce fyyy 80 -16.194063 1 Ce fyzz
24 12.270168 1 Ce py 83 -12.203683 1 Ce fxxy
88 -12.205344 1 Ce fyyy 90 -12.202705 1 Ce fyzz
18 10.050895 1 Ce py 15 8.622687 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.701391D+01
MO Center= -5.4D-01, 2.2D-06, 1.8D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.647342 1 Ce px 72 -16.295263 1 Ce fxxx
75 -16.308207 1 Ce fxyy 77 -16.313234 1 Ce fxzz
82 -12.567441 1 Ce fxxx 85 -12.537652 1 Ce fxyy
87 -12.534346 1 Ce fxzz 23 12.428371 1 Ce px
17 9.890767 1 Ce px 14 8.649238 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.463896D+01
MO Center= -5.3D-01, 3.3D-07, 1.9D-07, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.976086 1 Ce s 4 -24.665876 1 Ce s
32 -12.808628 1 Ce dxx 35 -12.787244 1 Ce dyy
37 -12.789309 1 Ce dzz 3 12.289053 1 Ce s
2 -4.674002 1 Ce s 6 4.467078 1 Ce s
7 2.729689 1 Ce s 44 -2.124214 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.583100D+01
MO Center= 2.0D+00, 1.5D-09, 4.1D-08, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.441678 2 Cl pz 125 3.406332 2 Cl pz
135 -2.416696 2 Cl pz 138 1.259223 2 Cl pz
141 -0.606675 2 Cl pz 28 0.479976 1 Ce pz
94 -0.299531 1 Ce fxxz 132 0.294992 2 Cl pz
99 -0.232089 1 Ce fyyz 101 -0.232076 1 Ce fzzz
Vector 138 Occ=0.000000D+00 E= 2.583124D+01
MO Center= 2.0D+00, 2.3D-08, 1.8D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.441678 2 Cl py 124 3.406333 2 Cl py
134 -2.416695 2 Cl py 137 1.259219 2 Cl py
140 -0.606671 2 Cl py 27 0.480046 1 Ce py
93 -0.299598 1 Ce fxxy 131 0.294980 2 Cl py
98 -0.232139 1 Ce fyyy 100 -0.232158 1 Ce fyzz
Vector 139 Occ=0.000000D+00 E= 2.685968D+01
MO Center= 2.0D+00, 1.4D-08, 1.5D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.532363 2 Cl px 126 3.534900 2 Cl px
133 -2.693681 2 Cl px 136 1.757763 2 Cl px
5 -1.142353 1 Ce s 102 0.976795 1 Ce gxxxx
50 -0.911157 1 Ce dxx 4 0.846667 1 Ce s
121 0.592100 2 Cl s 26 0.546464 1 Ce px
Vector 140 Occ=0.000000D+00 E= 6.301518D+01
MO Center= -5.4D-01, 1.2D-09, -4.6D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.791109 1 Ce pz 16 7.741675 1 Ce pz
19 7.673979 1 Ce pz 74 -7.218296 1 Ce fxxz
79 -7.218376 1 Ce fyyz 81 -7.218053 1 Ce fzzz
25 4.548553 1 Ce pz 84 -4.489191 1 Ce fxxz
89 -4.488903 1 Ce fyyz 91 -4.489026 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.302514D+01
MO Center= -5.4D-01, -1.8D-07, -8.8D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.790713 1 Ce py 15 7.748221 1 Ce py
18 7.672900 1 Ce py 73 -7.217226 1 Ce fxxy
78 -7.217223 1 Ce fyyy 80 -7.217725 1 Ce fyzz
24 4.548461 1 Ce py 83 -4.489199 1 Ce fxxy
88 -4.488906 1 Ce fyyy 90 -4.488578 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.304313D+01
MO Center= -5.4D-01, 1.6D-07, 4.1D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.909950 1 Ce px 14 7.771806 1 Ce px
17 7.633165 1 Ce px 72 -7.267277 1 Ce fxxx
75 -7.271880 1 Ce fxyy 77 -7.272295 1 Ce fxzz
82 -4.625845 1 Ce fxxx 23 4.601411 1 Ce px
85 -4.615416 1 Ce fxyy 87 -4.615092 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.702810D+01
MO Center= -5.4D-01, 2.4D-08, 4.1D-08, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.307738 1 Ce s 4 -33.971471 1 Ce s
3 24.269283 1 Ce s 32 -12.940674 1 Ce dxx
35 -12.932575 1 Ce dyy 37 -12.932901 1 Ce dzz
2 -11.007314 1 Ce s 6 3.099269 1 Ce s
7 2.638071 1 Ce s 8 -2.282305 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.341860D+02
MO Center= -5.4D-01, -5.7D-09, -2.8D-08, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.986346 1 Ce s 5 9.629767 1 Ce s
4 -9.258787 1 Ce s 2 -6.667795 1 Ce s
32 -2.892900 1 Ce dxx 35 -2.891566 1 Ce dyy
37 -2.891597 1 Ce dzz 1 1.210250 1 Ce s
8 -0.840789 1 Ce s 7 0.457057 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.664768D+02
MO Center= -5.4D-01, -2.6D-10, 1.0D-07, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.787925 1 Ce pz 64 25.914915 1 Ce fxxz
69 25.914782 1 Ce fyyz 71 25.914740 1 Ce fzzz
19 -21.865557 1 Ce pz 74 15.388418 1 Ce fxxz
79 15.388720 1 Ce fyyz 81 15.388773 1 Ce fzzz
22 -10.449970 1 Ce pz 84 4.043720 1 Ce fxxz
Vector 146 Occ=0.000000D+00 E= 1.664874D+02
MO Center= -5.4D-01, -6.8D-09, -2.1D-10, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.786866 1 Ce py 63 25.914286 1 Ce fxxy
68 25.914247 1 Ce fyyy 70 25.914348 1 Ce fyzz
18 -21.866142 1 Ce py 73 15.389414 1 Ce fxxy
78 15.389602 1 Ce fyyy 80 15.389452 1 Ce fyzz
21 -10.451299 1 Ce py 83 4.044337 1 Ce fxxy
Vector 147 Occ=0.000000D+00 E= 1.665344D+02
MO Center= -5.4D-01, 7.1D-09, -7.9D-08, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.775675 1 Ce px 62 25.916485 1 Ce fxxx
65 25.915597 1 Ce fxyy 67 25.915791 1 Ce fxzz
17 -21.847806 1 Ce px 72 15.423096 1 Ce fxxx
75 15.426270 1 Ce fxyy 77 15.426009 1 Ce fxzz
20 -10.525526 1 Ce px 82 4.128099 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.212674D+02
MO Center= 2.0D+00, -7.6D-12, 2.1D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978341 2 Cl s 119 -1.762660 2 Cl s
117 -1.555302 2 Cl s 121 1.117576 2 Cl s
122 0.973307 2 Cl s 120 0.788135 2 Cl s
142 -0.610487 2 Cl dxx 145 -0.609514 2 Cl dyy
147 -0.609514 2 Cl dzz 151 -0.414073 2 Cl dyy
Vector 149 Occ=0.000000D+00 E= 2.546720D+02
MO Center= -5.4D-01, 1.3D-08, 1.5D-08, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.313314 1 Ce s 3 22.821293 1 Ce s
4 -21.710368 1 Ce s 2 -12.510840 1 Ce s
32 -7.254215 1 Ce dxx 35 -7.250151 1 Ce dyy
37 -7.250206 1 Ce dzz 8 -1.768178 1 Ce s
7 1.258449 1 Ce s 50 0.997282 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.634355D+02
MO Center= -5.4D-01, 2.0D-09, 6.1D-10, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.765063 1 Ce s 5 19.078641 1 Ce s
4 -18.169135 1 Ce s 2 -17.883758 1 Ce s
32 -5.685567 1 Ce dxx 35 -5.682430 1 Ce dyy
37 -5.682421 1 Ce dzz 1 1.917561 1 Ce s
8 -1.740802 1 Ce s 50 0.918351 1 Ce dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027705D+02
MO Center= 2.0D+00, -2.4D-11, -4.7D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653968 2 Cl s 117 0.411438 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.132626D+01
MO Center= -5.4D-01, -4.2D-07, -4.9D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.113303 1 Ce s 4 1.035933 1 Ce s
3 -0.594382 1 Ce s 2 0.213195 1 Ce s
6 -0.209325 1 Ce s 7 -0.120516 1 Ce s
8 0.057405 1 Ce s 38 -0.038826 1 Ce dxx
43 -0.038675 1 Ce dzz 41 -0.037149 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.913681D+00
MO Center= 2.0D+00, -1.4D-08, -3.2D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.615994 2 Cl s 119 0.498250 2 Cl s
118 -0.327489 2 Cl s 117 -0.121963 2 Cl s
121 0.025092 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.255192D+00
MO Center= -5.4D-01, -1.9D-07, -3.3D-05, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.634548 1 Ce pz 13 0.315505 1 Ce pz
19 -0.150768 1 Ce pz 14 -0.025689 1 Ce px
Vector 5 Occ=1.000000D+00 E=-8.252906D+00
MO Center= -5.4D-01, -1.9D-06, 3.4D-05, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.633678 1 Ce px 11 0.315418 1 Ce px
17 -0.152506 1 Ce px 16 0.025719 1 Ce pz
Vector 6 Occ=1.000000D+00 E=-8.229602D+00
MO Center= -5.4D-01, 2.0D-06, -7.1D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.634939 1 Ce py 12 0.315703 1 Ce py
18 -0.150712 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.634843D+00
MO Center= 2.0D+00, 9.0D-08, 1.1D-07, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238795 2 Cl px 126 0.335751 2 Cl px
133 0.045015 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.634169D+00
MO Center= 2.0D+00, -7.7D-08, -1.7D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238707 2 Cl py 127 0.335662 2 Cl py
134 0.045386 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.634149D+00
MO Center= 2.0D+00, -5.6D-10, -8.3D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238698 2 Cl pz 128 0.335659 2 Cl pz
135 0.045401 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-4.375289D+00
MO Center= -5.4D-01, -1.2D-06, 7.5D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.963646 1 Ce dxz 40 0.677923 1 Ce dxz
46 0.278364 1 Ce dxz
Vector 11 Occ=1.000000D+00 E=-4.355470D+00
MO Center= -5.4D-01, 1.5D-06, -6.4D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963250 1 Ce dyz 42 0.676540 1 Ce dyz
48 0.280580 1 Ce dyz
Vector 12 Occ=1.000000D+00 E=-4.346888D+00
MO Center= -5.4D-01, 1.2D-07, 1.5D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.546722 1 Ce dxx 38 0.383181 1 Ce dxx
37 -0.366447 1 Ce dzz 43 -0.257400 1 Ce dzz
35 -0.178002 1 Ce dyy 44 0.158197 1 Ce dxx
41 -0.125402 1 Ce dyy 49 -0.107291 1 Ce dzz
47 -0.051786 1 Ce dyy
Vector 13 Occ=1.000000D+00 E=-4.339542D+00
MO Center= -5.4D-01, -3.2D-06, 7.7D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.963683 1 Ce dxy 39 0.676632 1 Ce dxy
45 0.279195 1 Ce dxy
Vector 14 Occ=1.000000D+00 E=-4.331343D+00
MO Center= -5.4D-01, 3.6D-06, -1.4D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.526690 1 Ce dyy 37 -0.418093 1 Ce dzz
41 0.369167 1 Ce dyy 43 -0.293154 1 Ce dzz
47 0.153502 1 Ce dyy 49 -0.123029 1 Ce dzz
32 -0.109086 1 Ce dxx 38 -0.076738 1 Ce dxx
44 -0.031858 1 Ce dxx
Vector 15 Occ=1.000000D+00 E=-1.774684D+00
MO Center= -5.3D-01, 7.0D-06, 7.8D-06, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.776019 1 Ce s 4 -0.574105 1 Ce s
8 -0.364388 1 Ce s 3 0.297336 1 Ce s
49 -0.196892 1 Ce dzz 44 -0.193159 1 Ce dxx
47 -0.191344 1 Ce dyy 55 -0.167643 1 Ce dzz
50 -0.162423 1 Ce dxx 53 -0.162657 1 Ce dyy
Vector 16 Occ=1.000000D+00 E=-1.088860D+00
MO Center= 2.0D-01, 7.0D-06, 2.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.503615 1 Ce px 121 0.349442 2 Cl s
20 0.344753 1 Ce px 14 0.297844 1 Ce px
120 -0.206705 2 Cl s 122 0.123117 2 Cl s
11 0.117962 1 Ce px 119 -0.107945 2 Cl s
26 0.098363 1 Ce px 136 -0.058426 2 Cl px
Vector 17 Occ=1.000000D+00 E=-1.056919D+00
MO Center= -5.4D-01, 6.5D-06, -2.9D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.627047 1 Ce pz 22 0.424726 1 Ce pz
16 0.371709 1 Ce pz 13 0.147356 1 Ce pz
28 0.082555 1 Ce pz 101 0.051847 1 Ce fzzz
99 0.051099 1 Ce fyyz 94 0.046460 1 Ce fxxz
19 -0.036980 1 Ce pz
Vector 18 Occ=1.000000D+00 E=-1.043699D+00
MO Center= -5.4D-01, -2.3D-06, 2.0D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.624182 1 Ce py 21 0.422135 1 Ce py
15 0.369787 1 Ce py 12 0.146486 1 Ce py
27 0.086602 1 Ce py 100 0.055521 1 Ce fyzz
98 0.052486 1 Ce fyyy 93 0.046053 1 Ce fxxy
18 -0.036529 1 Ce py 90 0.026523 1 Ce fyzz
Vector 19 Occ=1.000000D+00 E=-9.713550D-01
MO Center= 1.2D+00, -4.5D-06, -4.7D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.571245 2 Cl s 23 -0.383297 1 Ce px
120 -0.342510 2 Cl s 122 0.270982 2 Cl s
20 -0.249608 1 Ce px 14 -0.217136 1 Ce px
119 -0.178458 2 Cl s 118 0.090753 2 Cl s
11 -0.086010 1 Ce px 97 -0.074703 1 Ce fxzz
Vector 20 Occ=1.000000D+00 E=-5.221952D-01
MO Center= 1.7D+00, -6.1D-07, -3.8D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.528219 2 Cl px 123 -0.329012 2 Cl px
139 0.285750 2 Cl px 133 0.247186 2 Cl px
23 0.157460 1 Ce px 56 -0.139553 1 Ce dxx
97 0.119747 1 Ce fxzz 26 -0.117701 1 Ce px
95 0.117599 1 Ce fxyy 9 -0.111150 1 Ce s
Vector 21 Occ=1.000000D+00 E=-5.118809D-01
MO Center= 1.8D+00, -5.5D-07, -1.8D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.540710 2 Cl pz 141 0.358027 2 Cl pz
125 -0.328245 2 Cl pz 135 0.243336 2 Cl pz
58 0.145963 1 Ce dxz 52 0.109395 1 Ce dxz
25 -0.091266 1 Ce pz 128 -0.082186 2 Cl pz
94 0.076807 1 Ce fxxz 28 0.068326 1 Ce pz
Vector 22 Occ=1.000000D+00 E=-5.116500D-01
MO Center= 1.8D+00, -1.1D-06, -1.5D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.541661 2 Cl py 140 0.358230 2 Cl py
124 -0.328813 2 Cl py 134 0.243852 2 Cl py
57 0.145110 1 Ce dxy 51 0.103580 1 Ce dxy
24 -0.090621 1 Ce py 127 -0.082331 2 Cl py
93 0.075746 1 Ce fxxy 27 0.067329 1 Ce py
Vector 23 Occ=0.000000D+00 E=-2.346128D-01
MO Center= -9.5D-01, 1.3D-04, 1.8D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.139445 1 Ce s 26 -0.606015 1 Ce px
97 0.288414 1 Ce fxzz 95 0.275479 1 Ce fxyy
92 0.259094 1 Ce fxxx 50 -0.253646 1 Ce dxx
10 0.238995 1 Ce s 8 -0.231105 1 Ce s
56 -0.229704 1 Ce dxx 5 0.226631 1 Ce s
Vector 24 Occ=0.000000D+00 E=-1.842610D-01
MO Center= -5.5D-01, 5.2D-04, 9.7D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.199729 1 Ce dyz 54 0.892600 1 Ce dyz
36 -0.238255 1 Ce dyz 106 -0.143346 1 Ce gxxyz
42 -0.141166 1 Ce dyz 113 -0.137618 1 Ce gyyyz
115 -0.128492 1 Ce gyzzz 48 0.095312 1 Ce dyz
96 -0.065079 1 Ce fxyz 152 0.028848 2 Cl dyz
Vector 25 Occ=0.000000D+00 E=-1.828845D-01
MO Center= -5.6D-01, 4.6D-04, 1.9D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.615044 1 Ce dyy 61 -0.606009 1 Ce dzz
55 -0.445143 1 Ce dzz 53 0.430570 1 Ce dyy
37 0.120727 1 Ce dzz 35 -0.112426 1 Ce dyy
9 -0.093651 1 Ce s 105 -0.078879 1 Ce gxxyy
43 0.071382 1 Ce dzz 116 0.070484 1 Ce gzzzz
Vector 26 Occ=0.000000D+00 E=-1.765994D-01
MO Center= -1.1D+00, -6.5D-04, 8.6D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.984864 1 Ce dxz 52 0.709732 1 Ce dxz
28 -0.629353 1 Ce pz 31 -0.547165 1 Ce pz
25 0.306387 1 Ce pz 99 0.287810 1 Ce fyyz
101 0.288454 1 Ce fzzz 94 0.233776 1 Ce fxxz
141 -0.197115 2 Cl pz 34 -0.193589 1 Ce dxz
Vector 27 Occ=0.000000D+00 E=-1.750483D-01
MO Center= -1.2D+00, 2.3D-05, -1.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.999725 1 Ce dxy 27 -0.767621 1 Ce py
51 0.674584 1 Ce dxy 30 -0.565111 1 Ce py
24 0.391234 1 Ce py 100 0.348576 1 Ce fyzz
98 0.340073 1 Ce fyyy 93 0.286430 1 Ce fxxy
140 -0.189251 2 Cl py 33 -0.180749 1 Ce dxy
Vector 28 Occ=0.000000D+00 E=-1.697780D-01
MO Center= -1.6D+00, -6.0D-04, -7.0D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.038360 1 Ce px 9 0.982577 1 Ce s
129 -0.846481 2 Cl s 26 0.626362 1 Ce px
56 -0.606867 1 Ce dxx 122 0.562442 2 Cl s
23 -0.400464 1 Ce px 50 -0.341392 1 Ce dxx
97 -0.293312 1 Ce fxzz 95 -0.282116 1 Ce fxyy
Vector 29 Occ=0.000000D+00 E=-1.354214D-01
MO Center= -1.4D-01, 1.5D-04, -2.1D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.858951 1 Ce pz 58 0.689849 1 Ce dxz
28 0.573874 1 Ce pz 52 0.498273 1 Ce dxz
25 -0.363586 1 Ce pz 94 -0.347113 1 Ce fxxz
141 -0.266555 2 Cl pz 99 -0.225755 1 Ce fyyz
101 -0.223244 1 Ce fzzz 138 -0.151885 2 Cl pz
Vector 30 Occ=0.000000D+00 E=-1.323636D-01
MO Center= -9.1D-02, 9.1D-05, 4.9D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.821678 1 Ce py 57 0.758347 1 Ce dxy
27 0.605860 1 Ce py 51 0.519467 1 Ce dxy
24 -0.369983 1 Ce py 93 -0.355405 1 Ce fxxy
140 -0.289551 2 Cl py 100 -0.249745 1 Ce fyzz
98 -0.236780 1 Ce fyyy 137 -0.154486 2 Cl py
Vector 31 Occ=0.000000D+00 E=-7.900859D-02
MO Center= 6.8D-01, -7.0D-05, -5.3D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.065763 1 Ce s 10 -2.354031 1 Ce s
29 -0.888301 1 Ce px 56 -0.866620 1 Ce dxx
129 0.528757 2 Cl s 122 0.506065 2 Cl s
50 -0.398833 1 Ce dxx 8 -0.306216 1 Ce s
61 -0.298327 1 Ce dzz 59 -0.292772 1 Ce dyy
Vector 32 Occ=0.000000D+00 E=-6.047276D-02
MO Center= -1.6D+00, 6.8D-06, 9.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.394956 1 Ce s 10 -1.965750 1 Ce s
26 -1.164341 1 Ce px 29 1.144102 1 Ce px
59 -1.021067 1 Ce dyy 61 -1.015080 1 Ce dzz
122 -0.972931 2 Cl s 97 0.646304 1 Ce fxzz
95 0.612993 1 Ce fxyy 130 0.556654 2 Cl px
Vector 33 Occ=0.000000D+00 E=-1.235085D-02
MO Center= 2.1D+00, -8.6D-06, 2.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.769366 2 Cl pz 28 -0.786542 1 Ce pz
141 -0.736096 2 Cl pz 31 -0.606861 1 Ce pz
99 0.408280 1 Ce fyyz 101 0.385425 1 Ce fzzz
64 -0.260028 1 Ce fxxz 52 -0.191410 1 Ce dxz
25 0.180617 1 Ce pz 58 -0.170653 1 Ce dxz
Vector 34 Occ=0.000000D+00 E=-1.159006D-02
MO Center= 1.5D+00, 1.5D-03, -1.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.665496 1 Ce s 129 -2.377052 2 Cl s
130 2.206178 2 Cl px 122 1.598485 2 Cl s
26 -1.486483 1 Ce px 29 1.192216 1 Ce px
92 0.753262 1 Ce fxxx 56 -0.719576 1 Ce dxx
139 -0.679479 2 Cl px 23 0.586090 1 Ce px
Vector 35 Occ=0.000000D+00 E=-1.115917D-02
MO Center= 2.2D+00, -1.4D-03, -9.0D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.801709 2 Cl py 27 -0.959370 1 Ce py
140 -0.751288 2 Cl py 30 -0.597431 1 Ce py
100 0.469348 1 Ce fyzz 98 0.437808 1 Ce fyyy
93 0.293488 1 Ce fxxy 24 0.234521 1 Ce py
51 -0.195959 1 Ce dxy 57 -0.189790 1 Ce dxy
Vector 36 Occ=0.000000D+00 E= 2.055160D-03
MO Center= 8.0D-01, -5.7D-05, -2.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.816923 1 Ce s 129 -4.652562 2 Cl s
29 2.442370 1 Ce px 122 2.018565 2 Cl s
26 -1.076912 1 Ce px 59 -1.078415 1 Ce dyy
61 -1.075450 1 Ce dzz 139 0.709870 2 Cl px
10 0.694587 1 Ce s 92 0.603607 1 Ce fxxx
Vector 37 Occ=0.000000D+00 E= 1.131517D-02
MO Center= -5.2D-01, -5.8D-05, -8.2D-05, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.720738 1 Ce fxyz 96 1.405700 1 Ce fxyz
76 1.251145 1 Ce fxyz 86 1.184557 1 Ce fxyz
152 0.064986 2 Cl dyz
Vector 38 Occ=0.000000D+00 E= 1.270058D-02
MO Center= -2.9D-01, 2.0D-05, -1.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.993482 1 Ce fxxz 94 0.992870 1 Ce fxxz
84 0.730099 1 Ce fxxz 74 0.726402 1 Ce fxxz
69 -0.619499 1 Ce fyyz 28 -0.539708 1 Ce pz
132 0.497125 2 Cl pz 79 -0.440382 1 Ce fyyz
89 -0.387508 1 Ce fyyz 141 -0.272288 2 Cl pz
Vector 39 Occ=0.000000D+00 E= 1.759684D-02
MO Center= -4.1D-01, -5.0D-04, -6.2D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.962090 2 Cl s 67 -0.868477 1 Ce fxzz
65 0.800335 1 Ce fxyy 97 -0.740499 1 Ce fxzz
9 -0.707125 1 Ce s 122 -0.685700 2 Cl s
95 0.664293 1 Ce fxyy 77 -0.629959 1 Ce fxzz
130 -0.624291 2 Cl px 75 0.584446 1 Ce fxyy
Vector 40 Occ=0.000000D+00 E= 1.905218D-02
MO Center= -5.2D-01, 5.0D-04, 1.4D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.077228 1 Ce fyzz 100 1.021349 1 Ce fyzz
80 0.786532 1 Ce fyzz 90 0.757615 1 Ce fyzz
27 -0.317189 1 Ce py 63 -0.291471 1 Ce fxxy
68 -0.261730 1 Ce fyyy 73 -0.206578 1 Ce fxxy
83 -0.195685 1 Ce fxxy 78 -0.186245 1 Ce fyyy
Vector 41 Occ=0.000000D+00 E= 2.595779D-02
MO Center= -5.1D-01, 3.0D-05, 2.5D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.876300 1 Ce fyyz 99 0.843769 1 Ce fyyz
79 0.639148 1 Ce fyyz 89 0.629838 1 Ce fyyz
71 -0.415957 1 Ce fzzz 94 0.378564 1 Ce fxxz
64 0.371291 1 Ce fxxz 81 -0.300590 1 Ce fzzz
101 -0.283211 1 Ce fzzz 91 -0.281102 1 Ce fzzz
Vector 42 Occ=0.000000D+00 E= 3.457088D-02
MO Center= -3.8D-01, 6.8D-05, 4.3D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.170474 1 Ce fxxy 63 1.014003 1 Ce fxxy
83 0.765327 1 Ce fxxy 73 0.745049 1 Ce fxxy
27 -0.732430 1 Ce py 100 0.359706 1 Ce fyzz
68 -0.346971 1 Ce fyyy 131 0.319426 2 Cl py
78 -0.241164 1 Ce fyyy 88 -0.190622 1 Ce fyyy
Vector 43 Occ=0.000000D+00 E= 5.201588D-02
MO Center= -8.0D-01, -2.0D-06, -2.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.586304 1 Ce pz 99 -4.392282 1 Ce fyyz
94 -4.368663 1 Ce fxxz 101 -4.383423 1 Ce fzzz
25 -2.883769 1 Ce pz 31 -1.607174 1 Ce pz
89 -0.566223 1 Ce fyyz 91 -0.566443 1 Ce fzzz
84 -0.549071 1 Ce fxxz 132 0.463416 2 Cl pz
Vector 44 Occ=0.000000D+00 E= 5.357180D-02
MO Center= -8.1D-01, -1.2D-04, -2.4D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.583481 1 Ce py 98 -4.402291 1 Ce fyyy
93 -4.354412 1 Ce fxxy 100 -4.344512 1 Ce fyzz
24 -2.909498 1 Ce py 30 -1.627756 1 Ce py
88 -0.568681 1 Ce fyyy 83 -0.535066 1 Ce fxxy
90 -0.511172 1 Ce fyzz 131 0.492326 2 Cl py
Vector 45 Occ=0.000000D+00 E= 5.815840D-02
MO Center= 8.4D-01, 1.7D-05, 4.2D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.266980 2 Cl s 26 -2.636692 1 Ce px
122 -2.078865 2 Cl s 130 -2.015649 2 Cl px
92 1.325136 1 Ce fxxx 10 -1.110567 1 Ce s
29 -0.922158 1 Ce px 97 0.877815 1 Ce fxzz
61 -0.690966 1 Ce dzz 59 -0.685755 1 Ce dyy
Vector 46 Occ=0.000000D+00 E= 8.963885D-02
MO Center= -1.2D+00, -4.1D-05, -8.6D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.396968 1 Ce s 56 -5.139330 1 Ce dxx
59 -4.903774 1 Ce dyy 61 -4.883029 1 Ce dzz
10 -3.709410 1 Ce s 26 2.525518 1 Ce px
8 -1.721828 1 Ce s 129 -1.585405 2 Cl s
130 1.433282 2 Cl px 50 -1.112101 1 Ce dxx
Vector 47 Occ=0.000000D+00 E= 1.377026D-01
MO Center= 4.5D-01, 8.1D-05, 7.8D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.685907 1 Ce px 92 -5.158905 1 Ce fxxx
95 -5.145484 1 Ce fxyy 97 -5.107948 1 Ce fxzz
23 -3.487295 1 Ce px 139 1.148041 2 Cl px
129 -1.062536 2 Cl s 56 1.056722 1 Ce dxx
9 -0.855012 1 Ce s 85 -0.707742 1 Ce fxyy
Vector 48 Occ=0.000000D+00 E= 1.860876D-01
MO Center= -4.9D-01, -2.7D-05, -1.9D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.021487 1 Ce dyz 115 -1.320849 1 Ce gyzzz
113 -1.305059 1 Ce gyyyz 106 -1.257297 1 Ce gxxyz
48 -0.656357 1 Ce dyz 42 0.336201 1 Ce dyz
36 0.255446 1 Ce dyz 152 0.132020 2 Cl dyz
54 -0.129354 1 Ce dyz 146 0.034066 2 Cl dyz
Vector 49 Occ=0.000000D+00 E= 1.870822D-01
MO Center= -4.9D-01, -2.5D-05, -3.4D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.034458 1 Ce dzz 59 0.972859 1 Ce dyy
112 -0.661753 1 Ce gyyyy 116 0.655495 1 Ce gzzzz
105 -0.646328 1 Ce gxxyy 107 0.628019 1 Ce gxxzz
26 0.481932 1 Ce px 47 -0.331808 1 Ce dyy
49 0.323109 1 Ce dzz 97 -0.209896 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 2.320933D-01
MO Center= -4.1D-01, -2.1D-04, -8.6D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.460682 1 Ce dxy 110 -1.353901 1 Ce gxyzz
108 -1.325704 1 Ce gxyyy 103 -1.271911 1 Ce gxxxy
45 -0.642988 1 Ce dxy 140 -0.391752 2 Cl py
30 0.373442 1 Ce py 131 -0.369212 2 Cl py
27 -0.340012 1 Ce py 39 0.326649 1 Ce dxy
Vector 51 Occ=0.000000D+00 E= 2.330621D-01
MO Center= -4.1D-01, 1.5D-05, -2.5D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.480838 1 Ce dxz 111 -1.312294 1 Ce gxzzz
109 -1.295186 1 Ce gxyyz 104 -1.245840 1 Ce gxxxz
46 -0.641053 1 Ce dxz 28 -0.526486 1 Ce pz
31 0.394529 1 Ce pz 141 -0.392007 2 Cl pz
132 -0.375514 2 Cl pz 40 0.323938 1 Ce dxz
Vector 52 Occ=0.000000D+00 E= 2.858421D-01
MO Center= -6.4D-01, 2.1D-04, 2.8D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.288104 1 Ce px 9 6.183813 1 Ce s
129 -4.371199 2 Cl s 23 -3.466453 1 Ce px
122 -3.041646 2 Cl s 95 -2.776798 1 Ce fxyy
92 -2.705190 1 Ce fxxx 97 -2.707561 1 Ce fxzz
56 2.133319 1 Ce dxx 29 1.910582 1 Ce px
Vector 53 Occ=0.000000D+00 E= 3.348083D-01
MO Center= 2.4D+00, -2.2D-05, -3.5D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.395532 2 Cl s 9 3.108407 1 Ce s
139 -2.831745 2 Cl px 130 2.182353 2 Cl px
92 -1.706897 1 Ce fxxx 26 1.651891 1 Ce px
129 -1.502539 2 Cl s 56 -1.266065 1 Ce dxx
121 -1.101027 2 Cl s 95 -0.822856 1 Ce fxyy
Vector 54 Occ=0.000000D+00 E= 3.529968D-01
MO Center= 1.2D+00, 8.2D-05, -3.4D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.271383 1 Ce fxxz 28 -1.872313 1 Ce pz
141 -0.968082 2 Cl pz 150 -0.968245 2 Cl dxz
132 0.749567 2 Cl pz 101 0.642532 1 Ce fzzz
99 0.616102 1 Ce fyyz 64 -0.551261 1 Ce fxxz
104 0.374841 1 Ce gxxxz 138 0.347760 2 Cl pz
Vector 55 Occ=0.000000D+00 E= 3.562669D-01
MO Center= 1.3D+00, 5.4D-05, 4.0D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.166582 1 Ce fxxy 27 -1.803437 1 Ce py
140 -1.114429 2 Cl py 149 -0.960466 2 Cl dxy
131 0.834237 2 Cl py 98 0.645944 1 Ce fyyy
100 0.609962 1 Ce fyzz 63 -0.541363 1 Ce fxxy
137 0.425139 2 Cl py 103 0.380024 1 Ce gxxxy
Vector 56 Occ=0.000000D+00 E= 3.600074D-01
MO Center= 9.3D-01, -9.9D-05, -4.6D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.258892 1 Ce fxyz 152 1.149273 2 Cl dyz
66 -0.857266 1 Ce fxyz 86 -0.799313 1 Ce fxyz
76 -0.466178 1 Ce fxyz 106 0.409225 1 Ce gxxyz
60 -0.303141 1 Ce dyz 146 0.245829 2 Cl dyz
115 0.117324 1 Ce gyzzz 113 0.114465 1 Ce gyyyz
Vector 57 Occ=0.000000D+00 E= 3.612823D-01
MO Center= 9.5D-01, -9.4D-05, 2.4D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.195786 1 Ce fxzz 95 -1.022907 1 Ce fxyy
151 -0.581935 2 Cl dyy 153 0.574754 2 Cl dzz
65 0.444833 1 Ce fxyy 67 -0.415594 1 Ce fxzz
85 0.410799 1 Ce fxyy 87 -0.392713 1 Ce fxzz
75 0.244053 1 Ce fxyy 9 -0.239065 1 Ce s
Vector 58 Occ=0.000000D+00 E= 3.853476D-01
MO Center= 1.6D+00, 3.6D-05, 2.3D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.091539 2 Cl pz 28 -1.436365 1 Ce pz
132 -1.296818 2 Cl pz 94 1.127567 1 Ce fxxz
138 -1.051818 2 Cl pz 25 0.521093 1 Ce pz
31 0.405961 1 Ce pz 101 0.381771 1 Ce fzzz
99 0.359383 1 Ce fyyz 64 -0.331895 1 Ce fxxz
Vector 59 Occ=0.000000D+00 E= 3.873289D-01
MO Center= 1.5D+00, 6.4D-05, 1.2D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.020648 2 Cl py 27 -1.602018 1 Ce py
93 1.278427 1 Ce fxxy 131 -1.245014 2 Cl py
137 -1.022828 2 Cl py 24 0.538989 1 Ce py
98 0.450162 1 Ce fyyy 100 0.425822 1 Ce fyzz
30 0.404501 1 Ce py 63 -0.379012 1 Ce fxxy
Vector 60 Occ=0.000000D+00 E= 4.277557D-01
MO Center= 2.0D+00, -2.8D-05, -3.4D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.793103 2 Cl s 129 -4.445427 2 Cl s
121 -3.626814 2 Cl s 26 2.898744 1 Ce px
148 -2.647897 2 Cl dxx 151 -2.099927 2 Cl dyy
153 -2.107887 2 Cl dzz 9 1.572750 1 Ce s
95 -1.476886 1 Ce fxyy 97 -1.471983 1 Ce fxzz
Vector 61 Occ=0.000000D+00 E= 4.374216D-01
MO Center= -5.4D-01, -2.4D-05, -3.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.400870 1 Ce fyzz 70 -0.784827 1 Ce fyzz
98 -0.747190 1 Ce fyyy 90 -0.704429 1 Ce fyzz
80 -0.426460 1 Ce fyzz 68 0.265049 1 Ce fyyy
88 0.229601 1 Ce fyyy 78 0.143317 1 Ce fyyy
27 -0.085019 1 Ce py 24 0.048460 1 Ce py
Vector 62 Occ=0.000000D+00 E= 4.380335D-01
MO Center= -5.4D-01, -2.2D-05, -3.2D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.325048 1 Ce fyyz 101 -0.821388 1 Ce fzzz
69 -0.789258 1 Ce fyyz 89 -0.720177 1 Ce fyyz
79 -0.427801 1 Ce fyyz 71 0.266254 1 Ce fzzz
91 0.233545 1 Ce fzzz 81 0.142836 1 Ce fzzz
28 0.063090 1 Ce pz 109 -0.048808 1 Ce gxyyz
Vector 63 Occ=0.000000D+00 E= 4.878642D-01
MO Center= 4.2D-01, 1.3D-05, 7.3D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.163340 1 Ce fxyz 152 -1.026225 2 Cl dyz
66 -0.946810 1 Ce fxyz 86 -0.804364 1 Ce fxyz
76 -0.504903 1 Ce fxyz 106 -0.468759 1 Ce gxxyz
60 0.240527 1 Ce dyz 146 -0.241071 2 Cl dyz
48 -0.041630 1 Ce dyz 113 -0.037679 1 Ce gyyyz
Vector 64 Occ=0.000000D+00 E= 4.884282D-01
MO Center= 4.0D-01, 7.7D-06, 1.4D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.709235 1 Ce fxzz 95 -1.466159 1 Ce fxyy
151 0.517767 2 Cl dyy 153 -0.499446 2 Cl dzz
65 0.484875 1 Ce fxyy 67 -0.477290 1 Ce fxzz
85 0.418771 1 Ce fxyy 87 -0.404612 1 Ce fxzz
9 -0.299043 1 Ce s 75 0.260206 1 Ce fxyy
Vector 65 Occ=0.000000D+00 E= 5.446686D-01
MO Center= 4.3D-01, -6.4D-06, -4.3D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.165500 1 Ce s 26 -6.955050 1 Ce px
122 5.885892 2 Cl s 56 -3.374880 1 Ce dxx
92 3.194209 1 Ce fxxx 59 -3.084263 1 Ce dyy
61 -3.090024 1 Ce dzz 97 2.739422 1 Ce fxzz
95 2.685901 1 Ce fxyy 121 -2.235535 2 Cl s
Vector 66 Occ=0.000000D+00 E= 5.656331D-01
MO Center= -5.6D-01, -5.4D-06, 8.8D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.969677 1 Ce pz 99 -9.641941 1 Ce fyyz
101 -9.631193 1 Ce fzzz 94 -9.365973 1 Ce fxxz
84 -2.033340 1 Ce fxxz 89 -1.988071 1 Ce fyyz
91 -1.990240 1 Ce fzzz 25 -1.784535 1 Ce pz
22 1.207889 1 Ce pz 31 -0.938575 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 5.677877D-01
MO Center= -5.6D-01, 8.7D-04, -1.5D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.992514 1 Ce py 98 -9.663539 1 Ce fyyy
100 -9.643911 1 Ce fyzz 93 -9.378365 1 Ce fxxy
83 -2.052645 1 Ce fxxy 90 -2.012382 1 Ce fyzz
88 -2.001201 1 Ce fyyy 24 -1.741040 1 Ce py
21 1.194614 1 Ce py 30 -0.936963 1 Ce py
Vector 68 Occ=0.000000D+00 E= 5.782544D-01
MO Center= -1.2D+00, -8.9D-04, -8.6D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.946586 1 Ce px 92 -7.939217 1 Ce fxxx
9 7.700366 1 Ce s 95 -7.376935 1 Ce fxyy
97 -7.307308 1 Ce fxzz 59 -2.467704 1 Ce dyy
61 -2.474714 1 Ce dzz 56 -2.201250 1 Ce dxx
122 -2.113516 2 Cl s 23 -1.643558 1 Ce px
Vector 69 Occ=0.000000D+00 E= 6.542570D-01
MO Center= 4.0D-01, 6.8D-06, 5.0D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.940730 1 Ce fxxz 150 1.253262 2 Cl dxz
28 1.179132 1 Ce pz 58 1.014992 1 Ce dxz
104 -1.004254 1 Ce gxxxz 101 -0.941422 1 Ce fzzz
99 -0.930624 1 Ce fyyz 141 -0.905816 2 Cl pz
25 -0.600663 1 Ce pz 64 -0.491322 1 Ce fxxz
Vector 70 Occ=0.000000D+00 E= 6.574806D-01
MO Center= 3.8D-01, 5.1D-05, 1.7D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.037410 1 Ce fxxy 149 1.245254 2 Cl dxy
27 1.032946 1 Ce py 57 1.014649 1 Ce dxy
103 -0.998723 1 Ce gxxxy 140 -0.899269 2 Cl py
98 -0.866809 1 Ce fyyy 100 -0.852350 1 Ce fyzz
24 -0.611264 1 Ce py 63 -0.504002 1 Ce fxxy
Vector 71 Occ=0.000000D+00 E= 6.905349D-01
MO Center= 1.3D-01, -2.5D-05, -2.7D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 19.442922 1 Ce px 95 -10.480064 1 Ce fxyy
97 -10.460588 1 Ce fxzz 92 -7.990214 1 Ce fxxx
23 -4.547323 1 Ce px 122 -3.431435 2 Cl s
56 2.772316 1 Ce dxx 129 -1.535625 2 Cl s
82 -1.167413 1 Ce fxxx 121 0.951858 2 Cl s
Vector 72 Occ=0.000000D+00 E= 8.532429D-01
MO Center= 6.5D-01, -7.4D-09, 6.3D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.396918 2 Cl s 23 3.033013 1 Ce px
121 -2.971105 2 Cl s 139 -2.763725 2 Cl px
56 -2.409459 1 Ce dxx 26 -2.158226 1 Ce px
151 -2.054863 2 Cl dyy 153 -2.053025 2 Cl dzz
92 -1.822294 1 Ce fxxx 85 -1.249564 1 Ce fxyy
Vector 73 Occ=0.000000D+00 E= 1.152607D+00
MO Center= -5.4D-01, -6.7D-05, -6.4D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.344500 1 Ce gyyzz 112 -0.829486 1 Ce gyyyy
116 -0.740200 1 Ce gzzzz 8 -0.315855 1 Ce s
53 0.219886 1 Ce dyy 105 -0.177284 1 Ce gxxyy
7 -0.167506 1 Ce s 50 0.142505 1 Ce dxx
55 0.092408 1 Ce dzz 49 0.089763 1 Ce dzz
Vector 74 Occ=0.000000D+00 E= 1.152668D+00
MO Center= -5.4D-01, -5.1D-05, -9.0D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.977514 1 Ce gyyyz 115 -2.937168 1 Ce gyzzz
106 0.145747 1 Ce gxxyz 110 0.072253 1 Ce gxyzz
54 -0.043951 1 Ce dyz 109 -0.034209 1 Ce gxyyz
Vector 75 Occ=0.000000D+00 E= 1.153391D+00
MO Center= -5.3D-01, 5.6D-05, 7.5D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.193600 1 Ce gxyzz 108 -2.170668 1 Ce gxyyy
103 -0.121732 1 Ce gxxxy 51 0.115052 1 Ce dxy
115 0.035345 1 Ce gyzzz 113 -0.033587 1 Ce gyyyz
114 0.032156 1 Ce gyyzz 57 0.025970 1 Ce dxy
45 -0.025781 1 Ce dxy
Vector 76 Occ=0.000000D+00 E= 1.153739D+00
MO Center= -5.3D-01, 4.0D-05, 4.8D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.292735 1 Ce gxyyz 111 -2.073102 1 Ce gxzzz
28 0.055502 1 Ce pz 101 -0.040231 1 Ce fzzz
104 0.034417 1 Ce gxxxz 114 0.033773 1 Ce gyyzz
94 -0.033057 1 Ce fxxz 89 -0.029505 1 Ce fyyz
25 0.028362 1 Ce pz 52 -0.027790 1 Ce dxz
Vector 77 Occ=0.000000D+00 E= 1.168670D+00
MO Center= -4.8D-01, 4.5D-06, -9.6D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.942150 1 Ce gxxyz 113 -0.906153 1 Ce gyyyz
115 -0.809671 1 Ce gyzzz 54 -0.331700 1 Ce dyz
152 -0.163791 2 Cl dyz 146 -0.123189 2 Cl dyz
96 0.103146 1 Ce fxyz 48 0.069121 1 Ce dyz
60 -0.036288 1 Ce dyz
Vector 78 Occ=0.000000D+00 E= 1.169424D+00
MO Center= -4.8D-01, 2.2D-06, 7.4D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.495405 1 Ce gxxzz 105 3.419366 1 Ce gxxyy
116 0.448411 1 Ce gzzzz 112 -0.437341 1 Ce gyyyy
26 0.164175 1 Ce px 53 -0.162338 1 Ce dyy
97 -0.142473 1 Ce fxzz 55 0.136666 1 Ce dzz
153 0.100573 2 Cl dzz 114 0.093070 1 Ce gyyzz
Vector 79 Occ=0.000000D+00 E= 1.241238D+00
MO Center= -5.4D-01, -1.0D-04, -7.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.184801 1 Ce dyz 113 -5.790425 1 Ce gyyyz
115 -5.817111 1 Ce gyzzz 106 -5.468691 1 Ce gxxyz
60 1.320892 1 Ce dyz 48 -1.232323 1 Ce dyz
36 -0.577387 1 Ce dyz 42 0.212629 1 Ce dyz
152 -0.027898 2 Cl dyz
Vector 80 Occ=0.000000D+00 E= 1.242755D+00
MO Center= -3.5D-01, 9.7D-05, -2.4D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.002041 1 Ce gxyyz 111 4.992945 1 Ce gxzzz
52 -3.524035 1 Ce dxz 58 -1.093834 1 Ce dxz
28 -0.836555 1 Ce pz 46 0.628604 1 Ce dxz
101 0.504429 1 Ce fzzz 99 0.501641 1 Ce fyyz
150 -0.420559 2 Cl dxz 34 0.280878 1 Ce dxz
Vector 81 Occ=0.000000D+00 E= 1.244103D+00
MO Center= -5.4D-01, -5.7D-05, -1.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -3.647203 1 Ce dzz 53 3.571575 1 Ce dyy
116 2.954203 1 Ce gzzzz 105 -2.883591 1 Ce gxxyy
112 -2.860056 1 Ce gyyyy 107 2.628724 1 Ce gxxzz
61 -0.676522 1 Ce dzz 59 0.642792 1 Ce dyy
47 -0.629222 1 Ce dyy 49 0.619994 1 Ce dzz
Vector 82 Occ=0.000000D+00 E= 1.246166D+00
MO Center= -3.4D-01, 3.2D-05, 6.8D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.932405 1 Ce gxyyy 110 4.932495 1 Ce gxyzz
51 -3.434935 1 Ce dxy 57 -1.068737 1 Ce dxy
27 -0.861715 1 Ce py 45 0.621594 1 Ce dxy
98 0.518880 1 Ce fyyy 100 0.516172 1 Ce fyzz
149 -0.427365 2 Cl dxy 140 0.277673 2 Cl py
Vector 83 Occ=0.000000D+00 E= 1.280579D+00
MO Center= -3.0D-01, 2.6D-05, 3.7D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.988406 1 Ce px 107 -3.557169 1 Ce gxxzz
105 -3.476001 1 Ce gxxyy 95 -2.488582 1 Ce fxyy
97 -2.485251 1 Ce fxzz 114 2.442094 1 Ce gyyzz
122 -2.260611 2 Cl s 50 1.952011 1 Ce dxx
92 -1.683652 1 Ce fxxx 9 1.615549 1 Ce s
Vector 84 Occ=0.000000D+00 E= 1.284284D+00
MO Center= -2.9D-01, 1.9D-06, 5.2D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -6.600314 1 Ce gxxxz 52 6.295914 1 Ce dxz
111 -4.009059 1 Ce gxzzz 109 -3.972229 1 Ce gxyyz
58 1.158896 1 Ce dxz 46 -1.077848 1 Ce dxz
28 -0.735178 1 Ce pz 34 -0.502823 1 Ce dxz
150 -0.396788 2 Cl dxz 99 0.394385 1 Ce fyyz
Vector 85 Occ=0.000000D+00 E= 1.290523D+00
MO Center= -3.0D-01, -1.2D-06, 2.6D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -6.623473 1 Ce gxxxy 51 6.411213 1 Ce dxy
110 -4.221948 1 Ce gxyzz 108 -4.078653 1 Ce gxyyy
57 1.173197 1 Ce dxy 45 -1.111594 1 Ce dxy
27 -0.742531 1 Ce py 33 -0.507785 1 Ce dxy
98 0.400676 1 Ce fyyy 100 0.401030 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.459390D+00
MO Center= 3.4D-01, -6.8D-06, -9.5D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.594458 2 Cl s 26 -5.568147 1 Ce px
95 3.205580 1 Ce fxyy 97 3.198486 1 Ce fxzz
9 3.155177 1 Ce s 102 -2.824788 1 Ce gxxxx
23 -2.689630 1 Ce px 50 2.696019 1 Ce dxx
92 2.571464 1 Ce fxxx 114 2.372561 1 Ce gyyzz
Vector 87 Occ=0.000000D+00 E= 1.645831D+00
MO Center= 1.8D+00, -5.8D-06, -8.7D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.820418 2 Cl s 26 5.038451 1 Ce px
148 -4.152358 2 Cl dxx 151 -3.812331 2 Cl dyy
153 -3.812442 2 Cl dzz 23 3.620710 1 Ce px
95 -3.540979 1 Ce fxyy 97 -3.541854 1 Ce fxzz
92 -2.675157 1 Ce fxxx 82 -2.568301 1 Ce fxxx
Vector 88 Occ=0.000000D+00 E= 1.675280D+00
MO Center= -5.5D-01, 2.0D-06, 3.4D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.141727 1 Ce pz 25 11.188957 1 Ce pz
94 -10.294349 1 Ce fxxz 99 -10.284981 1 Ce fyyz
101 -10.287059 1 Ce fzzz 84 -7.378365 1 Ce fxxz
89 -7.372226 1 Ce fyyz 91 -7.365252 1 Ce fzzz
19 -2.050066 1 Ce pz 74 -1.171792 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.678482D+00
MO Center= -5.5D-01, 3.5D-05, 8.1D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.122002 1 Ce py 24 11.259963 1 Ce py
93 -10.291208 1 Ce fxxy 98 -10.278664 1 Ce fyyy
100 -10.279016 1 Ce fyzz 83 -7.406413 1 Ce fxxy
88 -7.409191 1 Ce fyyy 90 -7.427142 1 Ce fyzz
18 -2.066087 1 Ce py 73 -1.181236 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.746794D+00
MO Center= -6.7D-01, -2.2D-05, -2.1D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.096210 1 Ce px 92 -11.591756 1 Ce fxxx
95 -10.811657 1 Ce fxyy 97 -10.808155 1 Ce fxzz
23 9.499528 1 Ce px 87 -6.808369 1 Ce fxzz
82 -6.754184 1 Ce fxxx 85 -6.776485 1 Ce fxyy
9 3.194797 1 Ce s 122 -2.096282 2 Cl s
Vector 91 Occ=0.000000D+00 E= 1.986565D+00
MO Center= -4.9D-01, -1.2D-05, -2.4D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.928113 1 Ce fxyz 96 -2.247606 1 Ce fxyz
66 -1.731342 1 Ce fxyz 76 -1.666369 1 Ce fxyz
146 0.246725 2 Cl dyz 152 -0.054786 2 Cl dyz
106 0.047550 1 Ce gxxyz
Vector 92 Occ=0.000000D+00 E= 1.991774D+00
MO Center= -4.9D-01, -4.0D-05, -5.2D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.458916 1 Ce fxyy 87 -2.462664 1 Ce fxzz
97 1.337369 1 Ce fxzz 95 -0.903491 1 Ce fxyy
67 0.881940 1 Ce fxzz 77 0.859634 1 Ce fxzz
65 -0.847965 1 Ce fxyy 75 -0.807808 1 Ce fxyy
26 -0.348352 1 Ce px 122 0.151548 2 Cl s
Vector 93 Occ=0.000000D+00 E= 1.992932D+00
MO Center= -5.4D-01, 4.1D-06, 5.1D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.050375 1 Ce fyyz 99 -1.437166 1 Ce fyyz
69 -1.081512 1 Ce fyyz 79 -1.048536 1 Ce fyyz
91 -1.004027 1 Ce fzzz 101 0.416408 1 Ce fzzz
71 0.348461 1 Ce fzzz 81 0.335438 1 Ce fzzz
84 -0.130784 1 Ce fxxz 87 -0.067794 1 Ce fxzz
Vector 94 Occ=0.000000D+00 E= 1.993253D+00
MO Center= -5.4D-01, 3.3D-05, 5.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.027355 1 Ce fyzz 100 -1.484172 1 Ce fyzz
70 -1.079533 1 Ce fyzz 80 -1.053515 1 Ce fyzz
88 -1.030839 1 Ce fyyy 98 0.376884 1 Ce fyyy
68 0.346038 1 Ce fyyy 78 0.325414 1 Ce fyyy
83 -0.172175 1 Ce fxxy 27 0.117219 1 Ce py
Vector 95 Occ=0.000000D+00 E= 2.041299D+00
MO Center= -4.2D-01, 6.8D-06, -1.0D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.155829 1 Ce fxxz 94 -1.412475 1 Ce fxxz
64 -1.071237 1 Ce fxxz 74 -1.005017 1 Ce fxxz
91 -0.797068 1 Ce fzzz 101 0.679741 1 Ce fzzz
89 -0.654661 1 Ce fyyz 99 0.618422 1 Ce fyyz
28 -0.569477 1 Ce pz 141 0.365762 2 Cl pz
Vector 96 Occ=0.000000D+00 E= 2.052631D+00
MO Center= -4.2D-01, 1.9D-07, 1.7D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.186722 1 Ce fxxy 93 -1.342694 1 Ce fxxy
63 -1.074568 1 Ce fxxy 73 -1.006575 1 Ce fxxy
88 -0.759287 1 Ce fyyy 98 0.727638 1 Ce fyyy
100 0.657734 1 Ce fyzz 27 -0.644694 1 Ce py
90 -0.601006 1 Ce fyzz 140 0.369190 2 Cl py
Vector 97 Occ=0.000000D+00 E= 2.179760D+00
MO Center= -3.5D-01, 7.1D-06, 1.4D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.400572 1 Ce px 122 -4.565235 2 Cl s
95 -4.018220 1 Ce fxyy 97 -3.964045 1 Ce fxzz
23 -2.096957 1 Ce px 85 2.040243 1 Ce fxyy
56 1.978620 1 Ce dxx 87 1.906142 1 Ce fxzz
82 -1.367994 1 Ce fxxx 139 1.372663 2 Cl px
Vector 98 Occ=0.000000D+00 E= 2.199054D+00
MO Center= 2.0D+00, -3.6D-07, -1.4D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.109344 2 Cl pz 135 1.968218 2 Cl pz
28 -1.399780 1 Ce pz 141 1.226034 2 Cl pz
94 0.986300 1 Ce fxxz 125 -0.778038 2 Cl pz
99 0.688961 1 Ce fyyz 101 0.689724 1 Ce fzzz
132 -0.583397 2 Cl pz 104 0.576788 1 Ce gxxxz
Vector 99 Occ=0.000000D+00 E= 2.199271D+00
MO Center= 2.0D+00, -8.5D-06, -1.9D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.108239 2 Cl py 134 1.966914 2 Cl py
27 -1.393262 1 Ce py 140 1.224416 2 Cl py
93 0.989156 1 Ce fxxy 124 -0.777447 2 Cl py
98 0.683486 1 Ce fyyy 100 0.685230 1 Ce fyzz
103 0.580125 1 Ce gxxxy 131 -0.582761 2 Cl py
Vector 100 Occ=0.000000D+00 E= 2.268039D+00
MO Center= -2.4D-02, 6.6D-07, -4.9D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.737176 1 Ce gxxzz 105 -3.695387 1 Ce gxxyy
8 3.668108 1 Ce s 114 -3.646535 1 Ce gyyzz
9 -2.879741 1 Ce s 55 2.170227 1 Ce dzz
53 2.110669 1 Ce dyy 50 1.944713 1 Ce dxx
49 -1.908066 1 Ce dzz 47 -1.882871 1 Ce dyy
Vector 101 Occ=0.000000D+00 E= 2.307019D+00
MO Center= 1.9D+00, -1.2D-07, 1.6D-07, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.901700 2 Cl dyz 152 -1.223680 2 Cl dyz
86 -0.748902 1 Ce fxyz 96 0.622384 1 Ce fxyz
106 0.520878 1 Ce gxxyz 66 0.227775 1 Ce fxyz
76 0.203924 1 Ce fxyz 113 -0.155419 1 Ce gyyyz
115 -0.155701 1 Ce gyzzz 60 0.115472 1 Ce dyz
Vector 102 Occ=0.000000D+00 E= 2.307089D+00
MO Center= 1.9D+00, -9.2D-08, 1.1D-06, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.951357 2 Cl dyy 147 -0.949798 2 Cl dzz
151 -0.619862 2 Cl dyy 153 0.603621 2 Cl dzz
85 -0.395453 1 Ce fxyy 87 0.363688 1 Ce fxzz
95 0.324533 1 Ce fxyy 97 -0.301895 1 Ce fxzz
107 -0.263719 1 Ce gxxzz 105 0.258231 1 Ce gxxyy
Vector 103 Occ=0.000000D+00 E= 2.471021D+00
MO Center= 1.6D+00, -4.2D-05, -8.0D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.592532 1 Ce px 122 -2.390948 2 Cl s
92 -2.115092 1 Ce fxxx 85 -1.840462 1 Ce fxyy
87 -1.824235 1 Ce fxzz 23 1.800732 1 Ce px
136 -1.668464 2 Cl px 9 -1.550751 1 Ce s
102 -1.277114 1 Ce gxxxx 8 1.269330 1 Ce s
Vector 104 Occ=0.000000D+00 E= 2.474494D+00
MO Center= 1.8D+00, 3.2D-07, 8.2D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.893369 2 Cl dxz 150 -1.637987 2 Cl dxz
104 -1.060120 1 Ce gxxxz 94 -0.840422 1 Ce fxxz
28 -0.825847 1 Ce pz 84 0.722882 1 Ce fxxz
99 0.551854 1 Ce fyyz 101 0.551443 1 Ce fzzz
58 -0.458291 1 Ce dxz 25 0.433962 1 Ce pz
Vector 105 Occ=0.000000D+00 E= 2.475026D+00
MO Center= 1.8D+00, 4.4D-05, 1.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.891563 2 Cl dxy 149 -1.638029 2 Cl dxy
103 -1.064193 1 Ce gxxxy 27 -0.842784 1 Ce py
93 -0.835487 1 Ce fxxy 83 0.746189 1 Ce fxxy
98 0.564400 1 Ce fyyy 100 0.562934 1 Ce fyzz
57 -0.459489 1 Ce dxy 24 0.420321 1 Ce py
Vector 106 Occ=0.000000D+00 E= 2.897763D+00
MO Center= 1.4D+00, 3.0D-06, 3.9D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -3.365213 2 Cl s 26 3.305913 1 Ce px
102 2.803356 1 Ce gxxxx 136 2.369857 2 Cl px
50 -1.990998 1 Ce dxx 95 -1.936422 1 Ce fxyy
97 -1.936353 1 Ce fxzz 121 1.792950 2 Cl s
133 -1.610677 2 Cl px 56 1.552023 1 Ce dxx
Vector 107 Occ=0.000000D+00 E= 3.726128D+00
MO Center= -6.1D-01, 4.7D-04, -2.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.171615 1 Ce pz 84 -14.320623 1 Ce fxxz
89 -14.315324 1 Ce fyyz 91 -14.314793 1 Ce fzzz
28 11.470996 1 Ce pz 22 8.934710 1 Ce pz
94 -7.978622 1 Ce fxxz 99 -7.980228 1 Ce fyyz
101 -7.980335 1 Ce fzzz 19 -5.442101 1 Ce pz
Vector 108 Occ=0.000000D+00 E= 3.734029D+00
MO Center= -5.8D-01, 1.7D-04, 1.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.313516 1 Ce py 83 -14.440652 1 Ce fxxy
88 -14.436223 1 Ce fyyy 90 -14.446748 1 Ce fyzz
27 11.544750 1 Ce py 21 9.067464 1 Ce py
93 -8.025898 1 Ce fxxy 98 -8.030542 1 Ce fyyy
100 -8.027626 1 Ce fyzz 18 -5.498623 1 Ce py
Vector 109 Occ=0.000000D+00 E= 3.734730D+00
MO Center= -5.4D-01, -5.6D-04, -1.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.328581 1 Ce dyz 106 -7.276708 1 Ce gxxyz
113 -7.299216 1 Ce gyyyz 115 -7.302655 1 Ce gyzzz
48 -6.673563 1 Ce dyz 42 1.903686 1 Ce dyz
60 0.757411 1 Ce dyz 24 0.722201 1 Ce py
36 0.575828 1 Ce dyz 83 -0.540142 1 Ce fxxy
Vector 110 Occ=0.000000D+00 E= 3.745223D+00
MO Center= -5.4D-01, -1.8D-04, 4.3D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.196902 1 Ce dzz 53 6.116705 1 Ce dyy
105 -3.683135 1 Ce gxxyy 116 3.665464 1 Ce gzzzz
112 -3.622713 1 Ce gyyyy 107 3.584301 1 Ce gxxzz
49 3.354309 1 Ce dzz 47 -3.321748 1 Ce dyy
43 -0.961373 1 Ce dzz 41 0.947840 1 Ce dyy
Vector 111 Occ=0.000000D+00 E= 3.759180D+00
MO Center= -4.6D-01, 1.0D-04, -2.2D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.409058 1 Ce dxz 104 -7.468340 1 Ce gxxxz
109 -7.377427 1 Ce gxyyz 111 -7.380803 1 Ce gxzzz
46 -6.653071 1 Ce dxz 25 -2.927680 1 Ce pz
84 2.235067 1 Ce fxxz 89 2.221904 1 Ce fyyz
91 2.219956 1 Ce fzzz 28 -1.910838 1 Ce pz
Vector 112 Occ=0.000000D+00 E= 3.771776D+00
MO Center= -4.0D-01, -2.6D-04, 5.0D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.904335 1 Ce px 82 -14.654960 1 Ce fxxx
85 -14.538673 1 Ce fxyy 87 -14.549772 1 Ce fxzz
26 13.929029 1 Ce px 95 -9.255089 1 Ce fxyy
97 -9.253729 1 Ce fxzz 20 9.042157 1 Ce px
92 -8.785893 1 Ce fxxx 17 -5.524284 1 Ce px
Vector 113 Occ=0.000000D+00 E= 3.777351D+00
MO Center= -4.9D-01, 2.6D-04, 1.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.498899 1 Ce dxy 103 -7.517851 1 Ce gxxxy
108 -7.425524 1 Ce gxyyy 110 -7.430287 1 Ce gxyzz
45 -6.717673 1 Ce dxy 39 1.907376 1 Ce dxy
24 -1.525407 1 Ce py 83 1.190855 1 Ce fxxy
88 1.171316 1 Ce fyyy 90 1.172524 1 Ce fyzz
Vector 114 Occ=0.000000D+00 E= 3.946293D+00
MO Center= -5.4D-01, -1.6D-06, 6.9D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 8.165355 1 Ce dxx 102 -5.609366 1 Ce gxxxx
114 4.541316 1 Ce gyyzz 44 -4.282621 1 Ce dxx
26 4.183643 1 Ce px 53 -4.072347 1 Ce dyy
55 -3.946977 1 Ce dzz 92 -3.272240 1 Ce fxxx
23 3.184029 1 Ce px 85 -2.608838 1 Ce fxyy
Vector 115 Occ=0.000000D+00 E= 4.413600D+00
MO Center= 1.9D+00, -1.4D-07, -2.2D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.764127 2 Cl s 121 7.123257 2 Cl s
151 -4.008224 2 Cl dyy 153 -4.008172 2 Cl dzz
148 -3.930704 2 Cl dxx 120 -3.629932 2 Cl s
142 -3.210420 2 Cl dxx 145 -3.191264 2 Cl dyy
147 -3.191280 2 Cl dzz 26 -2.906114 1 Ce px
Vector 116 Occ=0.000000D+00 E= 6.435674D+00
MO Center= -5.4D-01, -2.7D-06, -1.4D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.828779 1 Ce fxyz 66 -3.819816 1 Ce fxyz
86 -3.562419 1 Ce fxyz 96 1.098134 1 Ce fxyz
152 -0.050998 2 Cl dyz 80 -0.045211 1 Ce fyzz
70 0.028866 1 Ce fyzz
Vector 117 Occ=0.000000D+00 E= 6.440163D+00
MO Center= -5.4D-01, -3.1D-05, 1.3D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.691014 1 Ce fyzz 70 -2.388587 1 Ce fyzz
90 -2.076405 1 Ce fyzz 78 -1.039545 1 Ce fyyy
88 0.804805 1 Ce fyyy 100 0.744918 1 Ce fyzz
68 0.716523 1 Ce fyyy 83 0.373129 1 Ce fxxy
73 -0.312878 1 Ce fxxy 63 0.235803 1 Ce fxxy
Vector 118 Occ=0.000000D+00 E= 6.442259D+00
MO Center= -5.4D-01, 2.8D-05, -3.0D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.146059 1 Ce fxzz 75 -2.659693 1 Ce fxyy
67 -2.027109 1 Ce fxzz 65 1.777990 1 Ce fxyy
85 1.777331 1 Ce fxyy 87 -1.769475 1 Ce fxzz
97 0.752937 1 Ce fxzz 95 -0.340178 1 Ce fxyy
26 -0.300648 1 Ce px 82 0.227373 1 Ce fxxx
Vector 119 Occ=0.000000D+00 E= 6.445015D+00
MO Center= -5.4D-01, -5.5D-06, 2.7D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.674444 1 Ce fyyz 69 -2.414405 1 Ce fyyz
89 -2.263871 1 Ce fyyz 81 -0.977203 1 Ce fzzz
74 -0.773505 1 Ce fxxz 99 0.705183 1 Ce fyyz
71 0.639161 1 Ce fzzz 91 0.567917 1 Ce fzzz
64 0.497339 1 Ce fxxz 84 0.467467 1 Ce fxxz
Vector 120 Occ=0.000000D+00 E= 6.475016D+00
MO Center= -5.4D-01, 6.6D-06, 1.3D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.652677 1 Ce fxxz 64 -2.361793 1 Ce fxxz
84 -2.242041 1 Ce fxxz 81 -1.140211 1 Ce fzzz
91 0.779101 1 Ce fzzz 94 0.772650 1 Ce fxxz
71 0.750842 1 Ce fzzz 101 -0.331479 1 Ce fzzz
28 0.208170 1 Ce pz 89 0.183933 1 Ce fyyz
Vector 121 Occ=0.000000D+00 E= 6.500195D+00
MO Center= -5.4D-01, 8.0D-06, 8.6D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.699902 1 Ce fxxy 63 -2.402701 1 Ce fxxy
83 -2.317608 1 Ce fxxy 78 -1.041000 1 Ce fyyy
93 0.765917 1 Ce fxxy 68 0.676513 1 Ce fyyy
88 0.668859 1 Ce fyyy 80 -0.575052 1 Ce fyzz
90 0.386123 1 Ce fyzz 70 0.370211 1 Ce fyzz
Vector 122 Occ=0.000000D+00 E= 6.567003D+00
MO Center= -5.3D-01, -5.4D-06, -7.6D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.522193 1 Ce fxyy 26 2.382095 1 Ce px
77 -2.030016 1 Ce fxzz 122 -1.923872 2 Cl s
85 1.747449 1 Ce fxyy 95 -1.696372 1 Ce fxyy
65 1.628628 1 Ce fxyy 97 -1.605192 1 Ce fxzz
72 1.570044 1 Ce fxxx 87 1.448942 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.326642D+00
MO Center= -5.3D-01, 3.0D-06, 2.8D-06, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.202203 1 Ce gxxzz 105 -3.180560 1 Ce gxxyy
44 -3.026355 1 Ce dxx 8 3.010607 1 Ce s
114 -2.949158 1 Ce gyyzz 49 -2.865492 1 Ce dzz
47 -2.836918 1 Ce dyy 50 2.576387 1 Ce dxx
5 2.481464 1 Ce s 4 -2.360081 1 Ce s
Vector 124 Occ=0.000000D+00 E= 8.009948D+00
MO Center= -5.4D-01, 7.2D-07, -2.0D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.531498 1 Ce pz 25 17.218082 1 Ce pz
84 -15.631684 1 Ce fxxz 89 -15.621772 1 Ce fyyz
91 -15.622184 1 Ce fzzz 19 -11.905942 1 Ce pz
28 7.527121 1 Ce pz 74 -6.658111 1 Ce fxxz
79 -6.675579 1 Ce fyyz 81 -6.675204 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 8.024411D+00
MO Center= -5.4D-01, -2.1D-05, 3.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.517345 1 Ce py 24 17.183480 1 Ce py
83 -15.600529 1 Ce fxxy 88 -15.593736 1 Ce fyyy
90 -15.612010 1 Ce fyzz 18 -11.891966 1 Ce py
27 7.510320 1 Ce py 73 -6.665723 1 Ce fxxy
78 -6.678719 1 Ce fyyy 80 -6.650215 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.045520D+00
MO Center= -5.3D-01, 1.8D-05, 1.4D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.716749 1 Ce px 23 17.313210 1 Ce px
82 -16.041109 1 Ce fxxx 85 -15.957092 1 Ce fxyy
87 -15.977767 1 Ce fxzz 17 -12.100849 1 Ce px
26 9.348872 1 Ce px 75 -6.771242 1 Ce fxyy
77 -6.738958 1 Ce fxzz 72 -6.699780 1 Ce fxxx
Vector 127 Occ=0.000000D+00 E= 1.056237D+01
MO Center= -5.4D-01, -1.4D-05, -1.5D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.495185 1 Ce dyz 48 -7.276174 1 Ce dyz
42 7.036076 1 Ce dyz 106 -4.703160 1 Ce gxxyz
113 -4.707343 1 Ce gyyyz 115 -4.707794 1 Ce gyzzz
36 -3.507504 1 Ce dyz 60 0.400617 1 Ce dyz
52 -0.043221 1 Ce dxz 51 -0.041534 1 Ce dxy
Vector 128 Occ=0.000000D+00 E= 1.057281D+01
MO Center= -5.4D-01, 1.3D-05, 2.4D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.679072 1 Ce dxz 46 -7.359049 1 Ce dxz
40 7.065599 1 Ce dxz 104 -4.867105 1 Ce gxxxz
109 -4.834533 1 Ce gxyyz 111 -4.834913 1 Ce gxzzz
34 -3.511144 1 Ce dxz 58 0.470085 1 Ce dxz
22 -0.090247 1 Ce pz 28 -0.089305 1 Ce pz
Vector 129 Occ=0.000000D+00 E= 1.058063D+01
MO Center= -5.4D-01, -4.2D-06, -2.1D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.276203 1 Ce dzz 53 4.208041 1 Ce dyy
49 3.656351 1 Ce dzz 47 -3.613283 1 Ce dyy
43 -3.539890 1 Ce dzz 41 3.493791 1 Ce dyy
105 -2.381161 1 Ce gxxyy 116 2.367986 1 Ce gzzzz
112 -2.333036 1 Ce gyyyy 107 2.316095 1 Ce gxxzz
Vector 130 Occ=0.000000D+00 E= 1.060062D+01
MO Center= -5.4D-01, 4.7D-06, 1.1D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.663432 1 Ce dxy 45 -7.350489 1 Ce dxy
39 7.063456 1 Ce dxy 103 -4.857610 1 Ce gxxxy
108 -4.825290 1 Ce gxyyy 110 -4.825555 1 Ce gxyzz
33 -3.511948 1 Ce dxy 57 0.468957 1 Ce dxy
27 -0.082308 1 Ce py 21 -0.078144 1 Ce py
Vector 131 Occ=0.000000D+00 E= 1.071792D+01
MO Center= -5.4D-01, -9.4D-07, -6.7D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.644346 1 Ce dxx 44 -4.630054 1 Ce dxx
38 4.193498 1 Ce dxx 102 -3.456333 1 Ce gxxxx
114 3.007974 1 Ce gyyzz 53 -2.841564 1 Ce dyy
55 -2.722560 1 Ce dzz 47 2.168301 1 Ce dyy
41 -2.105211 1 Ce dyy 32 -2.064489 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.426393D+01
MO Center= 2.0D+00, -9.3D-10, -2.1D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.901233 2 Cl s 122 4.252706 2 Cl s
119 -3.152345 2 Cl s 142 -2.539818 2 Cl dxx
145 -2.534371 2 Cl dyy 147 -2.534369 2 Cl dzz
151 -1.825599 2 Cl dyy 153 -1.825603 2 Cl dzz
148 -1.805367 2 Cl dxx 120 1.421810 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.695675D+01
MO Center= -5.4D-01, -1.8D-08, -2.7D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.447582 1 Ce pz 74 -16.225860 1 Ce fxxz
79 -16.224073 1 Ce fyyz 81 -16.223454 1 Ce fzzz
25 12.341216 1 Ce pz 84 -12.270872 1 Ce fxxz
89 -12.272129 1 Ce fyyz 91 -12.272607 1 Ce fzzz
19 10.007400 1 Ce pz 16 8.632917 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.698104D+01
MO Center= -5.4D-01, -3.8D-06, -9.2D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.438796 1 Ce py 73 -16.223355 1 Ce fxxy
78 -16.221330 1 Ce fyyy 80 -16.220314 1 Ce fyzz
24 12.331903 1 Ce py 83 -12.263296 1 Ce fxxy
88 -12.264696 1 Ce fyyy 90 -12.265288 1 Ce fyzz
18 10.011458 1 Ce py 15 8.632311 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.700754D+01
MO Center= -5.4D-01, 3.7D-06, 2.7D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.728027 1 Ce px 72 -16.321131 1 Ce fxxx
75 -16.334238 1 Ce fxyy 77 -16.332967 1 Ce fxzz
82 -12.612689 1 Ce fxxx 85 -12.583200 1 Ce fxyy
87 -12.583945 1 Ce fxzz 23 12.474068 1 Ce px
17 9.860299 1 Ce px 14 8.657593 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.468454D+01
MO Center= -5.3D-01, -4.8D-08, -4.8D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.975569 1 Ce s 4 -24.665464 1 Ce s
32 -12.810472 1 Ce dxx 35 -12.789904 1 Ce dyy
37 -12.790222 1 Ce dzz 3 12.287688 1 Ce s
2 -4.673050 1 Ce s 6 4.468228 1 Ce s
7 2.729558 1 Ce s 44 -2.126232 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.583041D+01
MO Center= 2.0D+00, -1.7D-09, 9.0D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.441681 2 Cl py 124 3.406339 2 Cl py
134 -2.416716 2 Cl py 137 1.259251 2 Cl py
140 -0.606700 2 Cl py 27 0.480133 1 Ce py
93 -0.299571 1 Ce fxxy 131 0.295018 2 Cl py
98 -0.232186 1 Ce fyyy 100 -0.232181 1 Ce fyzz
Vector 138 Occ=0.000000D+00 E= 2.583049D+01
MO Center= 2.0D+00, 3.0D-11, 5.3D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.441681 2 Cl pz 125 3.406337 2 Cl pz
135 -2.416711 2 Cl pz 138 1.259243 2 Cl pz
141 -0.606694 2 Cl pz 28 0.480137 1 Ce pz
94 -0.299593 1 Ce fxxz 132 0.295011 2 Cl pz
99 -0.232185 1 Ce fyyz 101 -0.232198 1 Ce fzzz
Vector 139 Occ=0.000000D+00 E= 2.685868D+01
MO Center= 2.0D+00, 1.2D-08, 1.6D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.532285 2 Cl px 126 3.534820 2 Cl px
133 -2.693626 2 Cl px 136 1.757724 2 Cl px
5 -1.167166 1 Ce s 102 0.977256 1 Ce gxxxx
50 -0.912116 1 Ce dxx 4 0.864639 1 Ce s
121 0.592047 2 Cl s 26 0.545846 1 Ce px
Vector 140 Occ=0.000000D+00 E= 6.307944D+01
MO Center= -5.4D-01, 4.9D-10, -5.4D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.780076 1 Ce pz 16 7.735972 1 Ce pz
19 7.665733 1 Ce pz 74 -7.209048 1 Ce fxxz
79 -7.209188 1 Ce fyyz 81 -7.209114 1 Ce fzzz
25 4.543696 1 Ce pz 84 -4.484413 1 Ce fxxz
89 -4.484054 1 Ce fyyz 91 -4.484103 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.309571D+01
MO Center= -5.4D-01, -8.3D-07, -3.2D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.781808 1 Ce py 15 7.730409 1 Ce py
18 7.670969 1 Ce py 73 -7.212296 1 Ce fxxy
78 -7.212407 1 Ce fyyy 80 -7.212330 1 Ce fyzz
24 4.543769 1 Ce py 83 -4.484725 1 Ce fxxy
88 -4.484384 1 Ce fyyy 90 -4.484442 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.310824D+01
MO Center= -5.4D-01, 7.9D-07, 5.1D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.899945 1 Ce px 14 7.758689 1 Ce px
17 7.628821 1 Ce px 72 -7.260705 1 Ce fxxx
75 -7.265227 1 Ce fxyy 77 -7.265121 1 Ce fxzz
82 -4.620528 1 Ce fxxx 23 4.596077 1 Ce px
85 -4.610180 1 Ce fxyy 87 -4.610256 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.712515D+01
MO Center= -5.4D-01, 3.5D-08, 3.4D-08, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.321815 1 Ce s 4 -33.985169 1 Ce s
3 24.286134 1 Ce s 32 -12.945311 1 Ce dxx
35 -12.937345 1 Ce dyy 37 -12.937342 1 Ce dzz
2 -11.017949 1 Ce s 6 3.099461 1 Ce s
7 2.638702 1 Ce s 8 -2.283131 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.339980D+02
MO Center= -5.4D-01, 1.5D-08, 1.5D-08, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.969464 1 Ce s 5 9.590774 1 Ce s
4 -9.225787 1 Ce s 2 -6.664920 1 Ce s
32 -2.879731 1 Ce dxx 35 -2.878420 1 Ce dyy
37 -2.878407 1 Ce dzz 1 1.211827 1 Ce s
8 -0.838938 1 Ce s 7 0.454166 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.665024D+02
MO Center= -5.4D-01, 1.5D-07, 6.0D-11, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.789695 1 Ce py 63 25.915414 1 Ce fxxy
68 25.915410 1 Ce fyyy 70 25.915274 1 Ce fyzz
18 -21.863712 1 Ce py 73 15.386815 1 Ce fxxy
78 15.386968 1 Ce fyyy 80 15.387087 1 Ce fyzz
21 -10.447972 1 Ce py 83 4.042820 1 Ce fxxy
Vector 146 Occ=0.000000D+00 E= 1.665189D+02
MO Center= -5.4D-01, -2.0D-11, -2.0D-07, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.788087 1 Ce pz 64 25.914841 1 Ce fxxz
69 25.914811 1 Ce fyyz 71 25.914814 1 Ce fzzz
19 -21.865078 1 Ce pz 74 15.388374 1 Ce fxxz
79 15.388543 1 Ce fyyz 81 15.388546 1 Ce fzzz
22 -10.450083 1 Ce pz 84 4.043936 1 Ce fxxz
Vector 147 Occ=0.000000D+00 E= 1.665301D+02
MO Center= -5.4D-01, -1.5D-07, 2.0D-07, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.777309 1 Ce px 62 25.917135 1 Ce fxxx
65 25.916317 1 Ce fxyy 67 25.916208 1 Ce fxzz
17 -21.846269 1 Ce px 72 15.421490 1 Ce fxxx
75 15.424582 1 Ce fxyy 77 15.424684 1 Ce fxzz
20 -10.523616 1 Ce px 82 4.127213 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.212671D+02
MO Center= 2.0D+00, 1.9D-11, 5.2D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978341 2 Cl s 119 -1.762663 2 Cl s
117 -1.555302 2 Cl s 121 1.117584 2 Cl s
122 0.973312 2 Cl s 120 0.788135 2 Cl s
142 -0.610490 2 Cl dxx 145 -0.609517 2 Cl dyy
147 -0.609517 2 Cl dzz 151 -0.414075 2 Cl dyy
Vector 149 Occ=0.000000D+00 E= 2.545672D+02
MO Center= -5.4D-01, -6.0D-09, -7.4D-09, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.307377 1 Ce s 3 22.810813 1 Ce s
4 -21.704135 1 Ce s 2 -12.502501 1 Ce s
32 -7.252687 1 Ce dxx 35 -7.248660 1 Ce dyy
37 -7.248643 1 Ce dzz 8 -1.767412 1 Ce s
7 1.258309 1 Ce s 50 0.997028 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.632465D+02
MO Center= -5.4D-01, -7.3D-10, -8.0D-10, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.767043 1 Ce s 5 19.080497 1 Ce s
4 -18.170813 1 Ce s 2 -17.884554 1 Ce s
32 -5.686182 1 Ce dxx 35 -5.683039 1 Ce dyy
37 -5.683053 1 Ce dzz 1 1.916253 1 Ce s
8 -1.740911 1 Ce s 50 0.918452 1 Ce dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 9 8 14
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.801
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 12 11 10 15 16 17 18 19 20
overlap 1.000 0.801 1.000 1.000 1.000 0.992 1.000 1.000 0.992 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 41 42 23 24 25 26 27 28
overlap 0.999 0.998 0.956 0.911 0.996 0.999 0.996 0.993 0.970 0.997
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 30 31 32 37 34 38 35 39 40
overlap 0.994 0.978 0.984 0.980 0.999 0.942 0.762 0.720 0.964 0.734
alpha 41 42 43 44 45 46 47 48 49 50
beta 33 36 45 43 44 46 47 48 49 51
overlap 0.770 0.987 0.960 0.998 0.993 0.995 0.995 0.999 0.997 0.998
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 55 53 54 56 57 59 58 62
overlap 0.992 0.998 0.928 0.990 0.971 0.999 0.999 0.954 0.970 0.945
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 61 63 64 65 66 67 68 70 69
overlap 1.000 0.995 1.000 0.998 0.996 1.000 0.999 0.995 0.993 0.998
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 75 78 77 79 81
overlap 1.000 1.000 0.991 1.000 1.000 1.000 0.992 0.999 0.999 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 83 84 85 86 87 88 89 90
overlap 0.996 0.999 0.997 0.994 0.999 1.000 1.000 1.000 1.000 0.999
alpha 91 92 93 94 95 96 97 98 99 100
beta 93 94 92 91 96 95 97 98 99 100
overlap 0.985 1.000 0.999 1.000 0.999 0.986 0.999 1.000 1.000 0.999
alpha 101 102 103 104 105 106 107 108 109 110
beta 102 101 103 104 105 106 110 107 108 109
overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.931 0.934
alpha 111 112 113 114 115 116 117 118 119 120
beta 113 111 112 114 115 119 121 116 118 117
overlap 0.998 0.999 0.999 0.999 1.000 0.888 0.966 1.000 0.999 0.965
alpha 121 122 123 124 125 126 127 128 129 130
beta 120 122 123 124 125 126 129 127 128 130
overlap 0.888 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 137 139 140
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 146 145 147 148 149 150
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha
beta
overlap
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
center of mass
--------------
x = -0.05850421 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 641.141051448933 0.000000000000
0.000000000000 0.000000000000 641.141051448933
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -24.000000 -22.000000 47.000000
1 1 0 0 -3.080023 -17.161792 -19.558970 33.640739
1 0 1 0 0.000097 0.000119 -0.000022 0.000000
1 0 0 1 0.000142 0.000164 -0.000022 0.000000
2 2 0 0 -29.280594 -152.874208 -149.162313 272.755928
2 1 1 0 -0.000081 -0.000196 0.000115 0.000000
2 1 0 1 -0.000471 -0.000660 0.000189 0.000000
2 0 2 0 -25.780861 -13.607729 -12.173132 0.000000
2 0 1 1 -0.000430 -0.000498 0.000068 0.000000
2 0 0 2 -25.505588 -13.289163 -12.216425 0.000000
Line search:
step= 1.00 grad=-1.6D-08 hess= 8.0D-07 energy= -934.903385 mode=accept
new step= 1.00 predicted energy= -934.903385
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ce 58.0000 -0.53752825 0.00000000 0.00000000
2 Cl 17.0000 1.99575065 0.00000000 0.00000000
Atomic Mass
-----------
Ce 139.905300
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 205.9657808712
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.1988676468 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 46
Alpha electrons : 24
Beta electrons : 22
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
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.
--- ---------- --------- --------- ---------
Ce 1.85 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89655E-08
Largest S eigenvalue : 9.87016E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.90D-08 1.44D-06 9.87D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Time after variat. SCF: 290.1
Time prior to 1st pass: 290.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62215260
Stack Space remaining (MW): 62.26 62257884
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -934.9033853998 -1.04D+03 2.59D-06 1.37D-08 292.4
4.03D-07 1.47D-08
d= 0,ls=0.0,diis 2 -934.9033854061 -6.31D-09 1.47D-06 1.30D-08 294.5
1.68D-07 1.39D-08
Total DFT energy = -934.903385406073
One electron energy = -1656.972450622844
Coulomb energy = 673.929142174309
Exchange-Corr. energy = -58.394101546100
Nuclear repulsion energy = 106.534024588562
Numeric. integr. density = 45.999999301957
Total iterative time = 4.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027703D+02
MO Center= 2.0D+00, -1.9D-11, -4.1D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653968 2 Cl s 117 0.411439 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.138990D+01
MO Center= -5.4D-01, -1.4D-07, -2.6D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.109621 1 Ce s 4 1.032925 1 Ce s
3 -0.592510 1 Ce s 2 0.212423 1 Ce s
6 -0.208858 1 Ce s 7 -0.120291 1 Ce s
8 0.056849 1 Ce s 43 -0.038718 1 Ce dzz
38 -0.038158 1 Ce dxx 41 -0.036845 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.913606D+00
MO Center= 2.0D+00, -8.6D-09, -2.4D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.616002 2 Cl s 119 0.498229 2 Cl s
118 -0.327485 2 Cl s 117 -0.121962 2 Cl s
121 0.025118 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.319962D+00
MO Center= -5.4D-01, -2.2D-08, -4.9D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.633543 1 Ce pz 13 0.315455 1 Ce pz
19 -0.155689 1 Ce pz
Vector 5 Occ=1.000000D+00 E=-8.317532D+00
MO Center= -5.4D-01, -8.3D-07, 4.6D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.635470 1 Ce px 11 0.315664 1 Ce px
17 -0.153402 1 Ce px
Vector 6 Occ=1.000000D+00 E=-8.305568D+00
MO Center= -5.4D-01, 8.3D-07, 2.6D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.637142 1 Ce py 12 0.315842 1 Ce py
18 -0.150596 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.634555D+00
MO Center= 2.0D+00, -1.6D-08, -3.5D-10, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238770 2 Cl px 126 0.335739 2 Cl px
133 0.045055 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.634009D+00
MO Center= 2.0D+00, -5.2D-10, 1.9D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238689 2 Cl pz 128 0.335655 2 Cl pz
135 0.045415 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.633938D+00
MO Center= 2.0D+00, 2.3D-08, -1.4D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238688 2 Cl py 127 0.335654 2 Cl py
134 0.045415 2 Cl py
Vector 10 Occ=1.000000D+00 E=-4.449702D+00
MO Center= -5.4D-01, 6.5D-08, -3.4D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.556824 1 Ce dzz 43 0.390524 1 Ce dzz
35 -0.312572 1 Ce dyy 32 -0.236274 1 Ce dxx
41 -0.222104 1 Ce dyy 38 -0.169188 1 Ce dxx
49 0.156900 1 Ce dzz 47 -0.092180 1 Ce dyy
44 -0.068769 1 Ce dxx
Vector 11 Occ=1.000000D+00 E=-4.439268D+00
MO Center= -5.4D-01, -4.1D-06, -1.1D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.962376 1 Ce dxy 39 0.677278 1 Ce dxy
45 0.278717 1 Ce dxy
Vector 12 Occ=1.000000D+00 E=-4.437568D+00
MO Center= -5.4D-01, 3.8D-06, 1.5D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.503220 1 Ce dxx 35 -0.456955 1 Ce dyy
38 0.354004 1 Ce dxx 41 -0.321960 1 Ce dyy
44 0.143163 1 Ce dxx 47 -0.132084 1 Ce dyy
37 -0.043271 1 Ce dzz 43 -0.031507 1 Ce dzz
Vector 13 Occ=1.000000D+00 E=-4.428014D+00
MO Center= -5.4D-01, 1.3D-06, 4.1D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963820 1 Ce dyz 42 0.679447 1 Ce dyz
48 0.271764 1 Ce dyz
Vector 14 Occ=1.000000D+00 E=-4.424122D+00
MO Center= -5.4D-01, -1.1D-06, -5.8D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.965218 1 Ce dxz 40 0.681061 1 Ce dxz
46 0.267381 1 Ce dxz
Vector 15 Occ=1.000000D+00 E=-1.814416D+00
MO Center= -5.4D-01, 8.5D-06, 9.1D-06, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.768001 1 Ce s 4 -0.566999 1 Ce s
8 -0.371604 1 Ce s 3 0.293414 1 Ce s
49 -0.191006 1 Ce dzz 44 -0.189735 1 Ce dxx
47 -0.190055 1 Ce dyy 55 -0.175544 1 Ce dzz
50 -0.164158 1 Ce dxx 53 -0.163126 1 Ce dyy
Vector 16 Occ=1.000000D+00 E=-1.113221D+00
MO Center= -5.1D-02, 7.4D-06, 1.7D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.557125 1 Ce px 20 0.404630 1 Ce px
14 0.332177 1 Ce px 121 0.277074 2 Cl s
120 -0.164277 2 Cl s 11 0.130268 1 Ce px
122 0.095218 2 Cl s 26 0.090956 1 Ce px
119 -0.085799 2 Cl s 136 -0.055211 2 Cl px
Vector 17 Occ=1.000000D+00 E=-1.088352D+00
MO Center= -5.4D-01, 5.0D-06, -1.5D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.645267 1 Ce pz 22 0.469187 1 Ce pz
16 0.381638 1 Ce pz 13 0.149545 1 Ce pz
28 0.075968 1 Ce pz 101 0.045708 1 Ce fzzz
99 0.042014 1 Ce fyyz 19 -0.039119 1 Ce pz
94 0.037831 1 Ce fxxz 74 -0.034763 1 Ce fxxz
Vector 18 Occ=1.000000D+00 E=-1.081433D+00
MO Center= -5.4D-01, -6.0D-06, 3.2D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.641679 1 Ce py 21 0.454222 1 Ce py
15 0.382258 1 Ce py 12 0.150095 1 Ce py
27 0.074419 1 Ce py 93 0.046411 1 Ce fxxy
98 0.046336 1 Ce fyyy 100 0.045385 1 Ce fyzz
18 -0.033292 1 Ce py 80 -0.032236 1 Ce fyzz
Vector 19 Occ=1.000000D+00 E=-9.799041D-01
MO Center= 1.5D+00, -2.0D-07, 2.1D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.608837 2 Cl s 120 -0.364606 2 Cl s
23 -0.325620 1 Ce px 122 0.283676 2 Cl s
20 -0.223643 1 Ce px 119 -0.189960 2 Cl s
14 -0.185035 1 Ce px 118 0.096601 2 Cl s
11 -0.072529 1 Ce px 148 0.068622 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-5.240113D-01
MO Center= 1.7D+00, -2.3D-05, -4.2D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.525294 2 Cl px 123 -0.327517 2 Cl px
139 0.284066 2 Cl px 133 0.245767 2 Cl px
23 0.167307 1 Ce px 26 -0.133925 1 Ce px
56 -0.133157 1 Ce dxx 95 0.124036 1 Ce fxyy
97 0.120080 1 Ce fxzz 9 -0.117659 1 Ce s
Vector 21 Occ=1.000000D+00 E=-5.118702D-01
MO Center= 1.8D+00, 3.3D-06, 1.7D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.538549 2 Cl pz 141 0.358587 2 Cl pz
125 -0.327062 2 Cl pz 135 0.242346 2 Cl pz
58 0.140071 1 Ce dxz 52 0.114507 1 Ce dxz
94 0.089527 1 Ce fxxz 25 -0.083350 1 Ce pz
128 -0.081886 2 Cl pz 64 0.065283 1 Ce fxxz
Vector 22 Occ=1.000000D+00 E=-5.117230D-01
MO Center= 1.8D+00, 1.2D-05, 7.9D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.537792 2 Cl py 140 0.358871 2 Cl py
124 -0.326714 2 Cl py 134 0.242120 2 Cl py
57 0.132739 1 Ce dxy 63 0.116314 1 Ce fxxy
51 0.101462 1 Ce dxy 93 0.101636 1 Ce fxxy
73 0.085291 1 Ce fxxy 24 -0.083304 1 Ce py
Vector 23 Occ=1.000000D+00 E=-4.119922D-01
MO Center= -5.5D-01, -1.2D-04, 1.7D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.949161 1 Ce fyyz 79 0.661856 1 Ce fyyz
64 0.591307 1 Ce fxxz 89 0.566741 1 Ce fyyz
71 -0.514196 1 Ce fzzz 74 0.409106 1 Ce fxxz
81 -0.361261 1 Ce fzzz 84 0.348482 1 Ce fxxz
99 0.308320 1 Ce fyyz 91 -0.306779 1 Ce fzzz
Vector 24 Occ=1.000000D+00 E=-3.981920D-01
MO Center= -6.7D-01, 5.1D-05, -2.5D-04, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.201329 1 Ce fxxy 73 0.845710 1 Ce fxxy
83 0.719050 1 Ce fxxy 93 0.400747 1 Ce fxxy
68 -0.381691 1 Ce fyyy 78 -0.269985 1 Ce fyyy
51 -0.246298 1 Ce dxy 88 -0.231247 1 Ce fyyy
57 -0.219341 1 Ce dxy 98 -0.129699 1 Ce fyyy
Vector 25 Occ=0.000000D+00 E=-2.255908D-01
MO Center= -9.2D-01, 1.0D-04, 9.8D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.420239 1 Ce s 26 -0.365097 1 Ce px
56 -0.360591 1 Ce dxx 50 -0.311940 1 Ce dxx
8 -0.277409 1 Ce s 10 0.268148 1 Ce s
129 -0.231173 2 Cl s 5 0.212970 1 Ce s
122 0.205140 2 Cl s 95 0.193522 1 Ce fxyy
Vector 26 Occ=0.000000D+00 E=-1.864227D-01
MO Center= -5.5D-01, 3.1D-04, 5.0D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.112379 1 Ce dyz 54 0.951809 1 Ce dyz
36 -0.256029 1 Ce dyz 42 -0.159354 1 Ce dyz
48 0.124536 1 Ce dyz 115 -0.121389 1 Ce gyzzz
106 -0.117382 1 Ce gxxyz 113 -0.116288 1 Ce gyyyz
96 -0.053735 1 Ce fxyz 66 -0.029876 1 Ce fxyz
Vector 27 Occ=0.000000D+00 E=-1.859860D-01
MO Center= -5.5D-01, 1.7D-04, 7.7D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.568630 1 Ce dzz 59 0.531754 1 Ce dyy
55 -0.479978 1 Ce dzz 53 0.456403 1 Ce dyy
37 0.129384 1 Ce dzz 35 -0.127486 1 Ce dyy
43 0.080276 1 Ce dzz 41 -0.077334 1 Ce dyy
107 0.069039 1 Ce gxxzz 49 -0.065523 1 Ce dzz
Vector 28 Occ=0.000000D+00 E=-1.758076D-01
MO Center= -1.0D+00, -2.2D-04, -7.6D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.953497 1 Ce dxz 52 0.770308 1 Ce dxz
31 -0.526804 1 Ce pz 28 -0.371509 1 Ce pz
99 0.234067 1 Ce fyyz 34 -0.213537 1 Ce dxz
141 -0.209229 2 Cl pz 101 0.179345 1 Ce fzzz
132 0.163666 2 Cl pz 94 0.156616 1 Ce fxxz
Vector 29 Occ=0.000000D+00 E=-1.705655D-01
MO Center= -9.4D-01, -4.7D-04, -1.5D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.878490 1 Ce dxy 51 0.685276 1 Ce dxy
30 -0.595973 1 Ce py 63 0.264268 1 Ce fxxy
27 -0.223450 1 Ce py 83 0.214925 1 Ce fxxy
33 -0.199160 1 Ce dxy 140 -0.198802 2 Cl py
73 0.194352 1 Ce fxxy 93 0.180348 1 Ce fxxy
Vector 30 Occ=0.000000D+00 E=-1.659131D-01
MO Center= -1.7D+00, 6.3D-05, 2.5D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.107242 1 Ce px 9 0.924913 1 Ce s
129 -0.883554 2 Cl s 122 0.580803 2 Cl s
56 -0.505896 1 Ce dxx 50 -0.350446 1 Ce dxx
130 0.232492 2 Cl px 139 -0.183583 2 Cl px
23 -0.172342 1 Ce px 26 0.157791 1 Ce px
Vector 31 Occ=0.000000D+00 E=-1.350083D-01
MO Center= -2.5D-01, 8.3D-05, 8.1D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.957060 1 Ce pz 58 0.572423 1 Ce dxz
52 0.466949 1 Ce dxz 28 0.273232 1 Ce pz
141 -0.222575 2 Cl pz 94 -0.207447 1 Ce fxxz
25 -0.196386 1 Ce pz 138 -0.148465 2 Cl pz
34 -0.138973 1 Ce dxz 101 -0.132565 1 Ce fzzz
Vector 32 Occ=0.000000D+00 E=-1.314826D-01
MO Center= -1.6D-01, 3.0D-04, 6.8D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.960284 1 Ce py 57 0.631680 1 Ce dxy
51 0.484930 1 Ce dxy 140 -0.233285 2 Cl py
63 0.178808 1 Ce fxxy 137 -0.161620 2 Cl py
33 -0.146153 1 Ce dxy 24 -0.127890 1 Ce py
73 0.121625 1 Ce fxxy 39 -0.100521 1 Ce dxy
Vector 33 Occ=0.000000D+00 E=-8.090871D-02
MO Center= 7.9D-01, -6.1D-05, 3.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.092256 1 Ce s 10 -2.040199 1 Ce s
29 -1.154021 1 Ce px 129 0.778243 2 Cl s
56 -0.764190 1 Ce dxx 122 0.459540 2 Cl s
50 -0.407945 1 Ce dxx 130 -0.283858 2 Cl px
26 0.265751 1 Ce px 97 -0.239653 1 Ce fxzz
Vector 34 Occ=0.000000D+00 E=-6.532061D-02
MO Center= -1.7D+00, 7.1D-05, -1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.542879 1 Ce s 10 -2.238344 1 Ce s
26 -1.160016 1 Ce px 59 -0.984638 1 Ce dyy
61 -0.970764 1 Ce dzz 29 0.919894 1 Ce px
122 -0.787685 2 Cl s 97 0.665064 1 Ce fxzz
95 0.618946 1 Ce fxyy 8 -0.539538 1 Ce s
Vector 35 Occ=0.000000D+00 E=-2.489194D-02
MO Center= -5.2D-01, -1.4D-04, -1.3D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.776900 1 Ce fxyz 76 1.288868 1 Ce fxyz
96 1.237439 1 Ce fxyz 86 1.222383 1 Ce fxyz
152 0.051863 2 Cl dyz 60 0.042377 1 Ce dyz
106 -0.033480 1 Ce gxxyz
Vector 36 Occ=0.000000D+00 E=-2.424201D-02
MO Center= 4.0D-01, -3.6D-04, 7.2D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.023726 1 Ce s 129 -2.270975 2 Cl s
130 1.711111 2 Cl px 26 -1.629192 1 Ce px
29 1.337913 1 Ce px 122 1.151627 2 Cl s
92 0.847624 1 Ce fxxx 67 -0.751597 1 Ce fxzz
56 -0.623161 1 Ce dxx 95 0.587291 1 Ce fxyy
Vector 37 Occ=0.000000D+00 E=-2.212378D-02
MO Center= 6.8D-02, 1.2D-04, -8.5D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.897385 1 Ce fxxz 132 -0.761997 2 Cl pz
69 -0.670379 1 Ce fyyz 74 0.635768 1 Ce fxxz
84 0.599913 1 Ce fxxz 99 -0.552110 1 Ce fyyz
79 -0.492326 1 Ce fyyz 94 0.494348 1 Ce fxxz
89 -0.488245 1 Ce fyyz 31 0.305588 1 Ce pz
Vector 38 Occ=0.000000D+00 E=-1.252213D-02
MO Center= 7.9D-01, -5.8D-03, -2.5D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.275680 2 Cl py 70 0.814495 1 Ce fyzz
100 0.688585 1 Ce fyzz 90 0.607849 1 Ce fyzz
80 0.577294 1 Ce fyzz 140 -0.537467 2 Cl py
30 -0.473057 1 Ce py 27 -0.248646 1 Ce py
68 -0.217776 1 Ce fyyy 63 -0.163206 1 Ce fxxy
Vector 39 Occ=0.000000D+00 E=-1.194753D-02
MO Center= -3.5D-01, 6.5D-03, -6.8D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.303733 1 Ce s 65 -0.978321 1 Ce fxyy
129 -0.860765 2 Cl s 67 0.702358 1 Ce fxzz
130 0.699646 2 Cl px 75 -0.694044 1 Ce fxyy
85 -0.679172 1 Ce fxyy 97 0.674055 1 Ce fxzz
95 -0.525172 1 Ce fxyy 122 0.525689 2 Cl s
Vector 40 Occ=0.000000D+00 E=-9.938732D-03
MO Center= 9.5D-01, -7.0D-04, 4.5D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.357975 2 Cl py 70 -0.777428 1 Ce fyzz
140 -0.592575 2 Cl py 80 -0.531270 1 Ce fyzz
90 -0.487667 1 Ce fyzz 30 -0.460059 1 Ce py
27 -0.453821 1 Ce py 98 0.351072 1 Ce fyyy
100 -0.341048 1 Ce fyzz 93 0.320798 1 Ce fxxy
Vector 41 Occ=0.000000D+00 E=-8.958245D-03
MO Center= 1.7D+00, -1.1D-06, 1.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.689008 2 Cl pz 141 -0.756419 2 Cl pz
28 -0.666054 1 Ce pz 94 0.602896 1 Ce fxxz
31 -0.551382 1 Ce pz 64 0.449553 1 Ce fxxz
84 0.370415 1 Ce fxxz 74 0.337099 1 Ce fxxz
69 -0.328488 1 Ce fyyz 101 0.279355 1 Ce fzzz
Vector 42 Occ=0.000000D+00 E=-1.344855D-03
MO Center= 1.4D+00, -4.9D-05, -9.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.262476 1 Ce s 129 -4.186661 2 Cl s
29 2.154603 1 Ce px 122 1.851957 2 Cl s
59 -1.013286 1 Ce dyy 61 -1.007073 1 Ce dzz
26 -0.819995 1 Ce px 139 0.780726 2 Cl px
10 0.650841 1 Ce s 92 0.486197 1 Ce fxxx
Vector 43 Occ=0.000000D+00 E= 4.176810D-02
MO Center= 1.4D+00, 1.7D-04, 4.5D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.939597 2 Cl s 122 -2.611505 2 Cl s
130 -2.545213 2 Cl px 9 -2.262456 1 Ce s
26 -1.764174 1 Ce px 29 -1.251156 1 Ce px
92 0.892956 1 Ce fxxx 10 -0.798871 1 Ce s
139 0.608455 2 Cl px 97 0.537000 1 Ce fxzz
Vector 44 Occ=0.000000D+00 E= 5.631667D-02
MO Center= -7.6D-01, 1.3D-05, 1.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.697098 1 Ce pz 94 -4.449413 1 Ce fxxz
99 -4.454886 1 Ce fyyz 101 -4.454987 1 Ce fzzz
25 -2.768381 1 Ce pz 31 -1.547576 1 Ce pz
84 -0.652984 1 Ce fxxz 91 -0.639890 1 Ce fzzz
89 -0.635141 1 Ce fyyz 132 0.413340 2 Cl pz
Vector 45 Occ=0.000000D+00 E= 5.686856D-02
MO Center= -7.2D-01, 3.6D-05, 4.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.690923 1 Ce py 98 -4.459485 1 Ce fyyy
100 -4.456615 1 Ce fyzz 93 -4.426995 1 Ce fxxy
24 -2.753133 1 Ce py 30 -1.509038 1 Ce py
90 -0.666586 1 Ce fyzz 83 -0.663009 1 Ce fxxy
88 -0.646091 1 Ce fyyy 131 0.374611 2 Cl py
Vector 46 Occ=0.000000D+00 E= 8.475572D-02
MO Center= -1.1D+00, 9.6D-06, 5.2D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.378833 1 Ce s 56 -5.190429 1 Ce dxx
59 -4.939431 1 Ce dyy 61 -4.943809 1 Ce dzz
10 -3.824802 1 Ce s 26 2.081542 1 Ce px
8 -1.732022 1 Ce s 129 -1.273109 2 Cl s
130 1.263894 2 Cl px 50 -1.120246 1 Ce dxx
Vector 47 Occ=0.000000D+00 E= 1.420169D-01
MO Center= 4.3D-01, -3.1D-05, -8.6D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.893175 1 Ce px 92 -5.247384 1 Ce fxxx
95 -5.186138 1 Ce fxyy 97 -5.171105 1 Ce fxzz
23 -3.472146 1 Ce px 129 -1.295209 2 Cl s
139 1.106058 2 Cl px 56 1.012508 1 Ce dxx
87 -0.719569 1 Ce fxzz 85 -0.712483 1 Ce fxyy
Vector 48 Occ=0.000000D+00 E= 1.848165D-01
MO Center= -4.8D-01, -4.4D-05, -2.0D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.057936 1 Ce dyz 113 -1.264234 1 Ce gyyyz
115 -1.262006 1 Ce gyzzz 106 -1.203213 1 Ce gxxyz
48 -0.652708 1 Ce dyz 42 0.333037 1 Ce dyz
36 0.250684 1 Ce dyz 54 -0.145372 1 Ce dyz
152 0.143696 2 Cl dyz 66 -0.059989 1 Ce fxyz
Vector 49 Occ=0.000000D+00 E= 1.898264D-01
MO Center= -4.8D-01, -3.3D-05, 1.3D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.090724 1 Ce dzz 59 -0.971711 1 Ce dyy
116 -0.648461 1 Ce gzzzz 112 0.627458 1 Ce gyyyy
107 -0.610292 1 Ce gxxzz 105 0.588705 1 Ce gxxyy
49 -0.327779 1 Ce dzz 47 0.324165 1 Ce dyy
9 -0.174908 1 Ce s 43 0.168024 1 Ce dzz
Vector 50 Occ=0.000000D+00 E= 2.362575D-01
MO Center= -3.9D-01, 3.3D-05, 3.4D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.502009 1 Ce dxz 111 -1.246840 1 Ce gxzzz
109 -1.239518 1 Ce gxyyz 104 -1.182336 1 Ce gxxxz
46 -0.633367 1 Ce dxz 28 -0.629575 1 Ce pz
31 0.408581 1 Ce pz 141 -0.389831 2 Cl pz
132 -0.378542 2 Cl pz 101 0.342397 1 Ce fzzz
Vector 51 Occ=0.000000D+00 E= 2.468573D-01
MO Center= -4.3D-01, 1.7D-04, 9.9D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.493642 1 Ce dxy 110 -1.230660 1 Ce gxyzz
108 -1.214042 1 Ce gxyyy 103 -1.152049 1 Ce gxxxy
45 -0.617512 1 Ce dxy 27 -0.537370 1 Ce py
140 -0.397290 2 Cl py 30 0.394665 1 Ce py
131 -0.363060 2 Cl py 39 0.313506 1 Ce dxy
Vector 52 Occ=0.000000D+00 E= 2.894981D-01
MO Center= -6.9D-01, 2.4D-04, -2.4D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.126098 1 Ce px 9 6.252346 1 Ce s
129 -4.383237 2 Cl s 23 -3.472244 1 Ce px
122 -3.071448 2 Cl s 95 -2.675378 1 Ce fxyy
92 -2.643900 1 Ce fxxx 97 -2.645609 1 Ce fxzz
56 2.140166 1 Ce dxx 29 1.940217 1 Ce px
Vector 53 Occ=0.000000D+00 E= 3.328535D-01
MO Center= 8.8D-01, 3.2D-02, -6.6D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.717265 1 Ce fxxy 27 -2.242707 1 Ce py
149 -0.917790 2 Cl dxy 100 0.838522 1 Ce fyzz
98 0.672472 1 Ce fyyy 140 -0.552356 2 Cl py
131 0.468936 2 Cl py 122 0.465309 2 Cl s
63 -0.439754 1 Ce fxxy 9 0.411170 1 Ce s
Vector 54 Occ=0.000000D+00 E= 3.330652D-01
MO Center= 2.4D+00, -3.2D-02, 9.5D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.375309 2 Cl s 9 3.033161 1 Ce s
139 -2.799802 2 Cl px 130 2.176428 2 Cl px
92 -1.652419 1 Ce fxxx 26 1.567845 1 Ce px
129 -1.525402 2 Cl s 56 -1.222679 1 Ce dxx
121 -1.089191 2 Cl s 95 -0.768808 1 Ce fxyy
Vector 55 Occ=0.000000D+00 E= 3.457032D-01
MO Center= 9.6D-01, -1.1D-04, -1.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.426750 1 Ce fxxz 28 -1.970596 1 Ce pz
99 1.091617 1 Ce fyyz 150 -0.946011 2 Cl dxz
141 -0.738096 2 Cl pz 132 0.615075 2 Cl pz
64 -0.504947 1 Ce fxxz 101 0.482001 1 Ce fzzz
104 0.363851 1 Ce gxxxz 58 -0.330055 1 Ce dxz
Vector 56 Occ=0.000000D+00 E= 3.597080D-01
MO Center= 9.1D-01, 1.2D-04, 2.8D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.308538 1 Ce fxyz 152 1.145751 2 Cl dyz
66 -0.802581 1 Ce fxyz 86 -0.729300 1 Ce fxyz
76 -0.430554 1 Ce fxyz 106 0.422043 1 Ce gxxyz
60 -0.340174 1 Ce dyz 146 0.244457 2 Cl dyz
113 0.137546 1 Ce gyyyz 115 0.134250 1 Ce gyzzz
Vector 57 Occ=0.000000D+00 E= 3.608447D-01
MO Center= 9.4D-01, 6.8D-05, -2.1D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.164713 1 Ce fxyy 97 -1.101016 1 Ce fxzz
153 -0.591455 2 Cl dzz 151 0.564376 2 Cl dyy
65 -0.416481 1 Ce fxyy 67 0.395947 1 Ce fxzz
87 0.369963 1 Ce fxzz 85 -0.367774 1 Ce fxyy
107 -0.237160 1 Ce gxxzz 75 -0.219955 1 Ce fxyy
Vector 58 Occ=0.000000D+00 E= 3.818957D-01
MO Center= 1.9D+00, -3.5D-05, -2.1D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.228619 2 Cl py 131 -1.419997 2 Cl py
27 -1.116313 1 Ce py 137 -1.100361 2 Cl py
93 0.741442 1 Ce fxxy 24 0.425183 1 Ce py
30 0.419601 1 Ce py 103 -0.343948 1 Ce gxxxy
100 0.331269 1 Ce fyzz 98 0.258669 1 Ce fyyy
Vector 59 Occ=0.000000D+00 E= 3.827949D-01
MO Center= 1.7D+00, -9.8D-05, 8.8D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.160154 2 Cl pz 132 -1.356081 2 Cl pz
28 -1.165992 1 Ce pz 138 -1.072469 2 Cl pz
94 0.846238 1 Ce fxxz 99 0.738477 1 Ce fyyz
25 0.441154 1 Ce pz 31 0.403098 1 Ce pz
104 -0.283160 1 Ce gxxxz 64 -0.216297 1 Ce fxxz
Vector 60 Occ=0.000000D+00 E= 4.118790D-01
MO Center= -4.4D-01, 9.7D-05, 1.8D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.028504 1 Ce fyyz 101 -1.112602 1 Ce fzzz
28 0.842289 1 Ce pz 69 -0.646414 1 Ce fyyz
94 -0.603559 1 Ce fxxz 89 -0.567407 1 Ce fyyz
79 -0.342559 1 Ce fyyz 141 -0.321285 2 Cl pz
150 0.227363 2 Cl dxz 64 0.188603 1 Ce fxxz
Vector 61 Occ=0.000000D+00 E= 4.284430D-01
MO Center= 2.0D+00, -2.8D-05, -4.6D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.682901 2 Cl s 129 -4.396015 2 Cl s
121 -3.586953 2 Cl s 26 2.915122 1 Ce px
148 -2.627512 2 Cl dxx 151 -2.073624 2 Cl dyy
153 -2.079470 2 Cl dzz 95 -1.472970 1 Ce fxyy
97 -1.473951 1 Ce fxzz 9 1.378683 1 Ce s
Vector 62 Occ=0.000000D+00 E= 4.397821D-01
MO Center= -5.4D-01, -2.7D-05, -9.8D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.214630 1 Ce fyzz 98 -0.968265 1 Ce fyyy
70 -0.759092 1 Ce fyzz 90 -0.657550 1 Ce fyzz
80 -0.394104 1 Ce fyzz 27 0.363745 1 Ce py
68 0.234671 1 Ce fyyy 93 -0.209210 1 Ce fxxy
88 0.182873 1 Ce fyyy 78 0.122517 1 Ce fyyy
Vector 63 Occ=0.000000D+00 E= 4.884134D-01
MO Center= 4.3D-01, -4.4D-05, 4.9D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.172923 1 Ce fxyz 152 -1.029282 2 Cl dyz
66 -0.906563 1 Ce fxyz 86 -0.730915 1 Ce fxyz
76 -0.481588 1 Ce fxyz 106 -0.465530 1 Ce gxxyz
146 -0.241799 2 Cl dyz 60 0.226343 1 Ce dyz
48 -0.032475 1 Ce dyz
Vector 64 Occ=0.000000D+00 E= 4.905405D-01
MO Center= 4.0D-01, 2.8D-05, -1.0D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.837683 1 Ce fxyy 97 -1.351586 1 Ce fxzz
151 -0.555223 2 Cl dyy 26 -0.518383 1 Ce px
67 0.467461 1 Ce fxzz 65 -0.464217 1 Ce fxyy
153 0.460909 2 Cl dzz 87 0.428748 1 Ce fxzz
85 -0.320629 1 Ce fxyy 92 0.268338 1 Ce fxxx
Vector 65 Occ=0.000000D+00 E= 5.521752D-01
MO Center= 5.3D-01, 6.9D-05, -3.8D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.488186 1 Ce s 26 -8.146329 1 Ce px
122 6.236113 2 Cl s 92 3.786666 1 Ce fxxx
97 3.314132 1 Ce fxzz 95 3.230777 1 Ce fxyy
56 -3.201758 1 Ce dxx 59 -2.873027 1 Ce dyy
61 -2.859285 1 Ce dzz 121 -2.384008 2 Cl s
Vector 66 Occ=0.000000D+00 E= 5.684034D-01
MO Center= -5.6D-01, 4.7D-06, 8.9D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.940939 1 Ce pz 99 -9.633158 1 Ce fyyz
101 -9.596184 1 Ce fzzz 94 -9.363420 1 Ce fxxz
84 -1.992799 1 Ce fxxz 91 -1.971099 1 Ce fzzz
89 -1.958335 1 Ce fyyz 25 -1.839669 1 Ce pz
22 1.217383 1 Ce pz 31 -0.938798 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 5.717226D-01
MO Center= -5.6D-01, -3.7D-05, 2.4D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.949920 1 Ce py 100 -9.649893 1 Ce fyzz
98 -9.596714 1 Ce fyyy 93 -9.391546 1 Ce fxxy
83 -2.001473 1 Ce fxxy 88 -1.991893 1 Ce fyyy
90 -1.966220 1 Ce fyzz 24 -1.812608 1 Ce py
21 1.218366 1 Ce py 30 -0.938372 1 Ce py
Vector 68 Occ=0.000000D+00 E= 5.903930D-01
MO Center= -1.3D+00, 1.6D-04, -2.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.178512 1 Ce px 9 8.445051 1 Ce s
92 -7.583394 1 Ce fxxx 97 -7.044793 1 Ce fxzz
95 -6.943796 1 Ce fxyy 59 -2.730471 1 Ce dyy
61 -2.715607 1 Ce dzz 56 -2.526380 1 Ce dxx
85 -1.614424 1 Ce fxyy 87 -1.581613 1 Ce fxzz
Vector 69 Occ=0.000000D+00 E= 6.437921D-01
MO Center= 5.1D-01, -2.8D-04, -3.4D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.660542 1 Ce fxxy 27 1.579551 1 Ce py
149 1.297431 2 Cl dxy 100 -1.164294 1 Ce fyzz
98 -1.116691 1 Ce fyyy 57 1.060449 1 Ce dxy
103 -1.016564 1 Ce gxxxy 140 -0.933251 2 Cl py
24 -0.677741 1 Ce py 51 0.423202 1 Ce dxy
Vector 70 Occ=0.000000D+00 E= 6.530649D-01
MO Center= 4.2D-01, 6.0D-06, -3.7D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.844708 1 Ce fxxz 28 1.325809 1 Ce pz
150 1.263484 2 Cl dxz 99 -1.102654 1 Ce fyyz
58 1.019013 1 Ce dxz 104 -0.997600 1 Ce gxxxz
101 -0.980444 1 Ce fzzz 141 -0.910709 2 Cl pz
25 -0.616548 1 Ce pz 64 -0.464162 1 Ce fxxz
Vector 71 Occ=0.000000D+00 E= 6.911074D-01
MO Center= 1.3D-01, 1.1D-04, 2.1D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 19.604192 1 Ce px 95 -10.528512 1 Ce fxyy
97 -10.537928 1 Ce fxzz 92 -8.089290 1 Ce fxxx
23 -4.622352 1 Ce px 122 -3.437207 2 Cl s
56 2.724054 1 Ce dxx 129 -1.523514 2 Cl s
82 -1.142676 1 Ce fxxx 121 0.952815 2 Cl s
Vector 72 Occ=0.000000D+00 E= 8.543317D-01
MO Center= 6.2D-01, 8.4D-06, 2.7D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.356829 2 Cl s 23 2.950082 1 Ce px
121 -2.946217 2 Cl s 139 -2.748120 2 Cl px
56 -2.395275 1 Ce dxx 26 -2.201786 1 Ce px
151 -2.045815 2 Cl dyy 153 -2.044694 2 Cl dzz
92 -1.790814 1 Ce fxxx 85 -1.189850 1 Ce fxyy
Vector 73 Occ=0.000000D+00 E= 1.151190D+00
MO Center= -5.4D-01, -5.1D-06, -1.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.278220 1 Ce gyyzz 116 -0.906039 1 Ce gzzzz
112 -0.673390 1 Ce gyyyy 105 -0.434976 1 Ce gxxyy
107 0.408734 1 Ce gxxzz 8 -0.331358 1 Ce s
55 0.215119 1 Ce dzz 7 -0.172861 1 Ce s
26 -0.138563 1 Ce px 53 0.115512 1 Ce dyy
Vector 74 Occ=0.000000D+00 E= 1.151332D+00
MO Center= -5.4D-01, -2.8D-06, -1.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 3.118518 1 Ce gyyyz 115 -2.794283 1 Ce gyzzz
106 0.234645 1 Ce gxxyz 54 -0.210566 1 Ce dyz
60 -0.041451 1 Ce dyz 48 0.026675 1 Ce dyz
Vector 75 Occ=0.000000D+00 E= 1.153070D+00
MO Center= -5.3D-01, 1.2D-05, 2.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.267064 1 Ce gxyyz 111 -2.098200 1 Ce gxzzz
104 0.070799 1 Ce gxxxz 52 -0.030065 1 Ce dxz
89 -0.026547 1 Ce fyyz
Vector 76 Occ=0.000000D+00 E= 1.156593D+00
MO Center= -5.3D-01, 2.1D-05, 3.5D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.296913 1 Ce gxyzz 108 -2.069117 1 Ce gxyyy
100 0.031396 1 Ce fyzz 27 -0.031222 1 Ce py
103 -0.026835 1 Ce gxxxy
Vector 77 Occ=0.000000D+00 E= 1.165883D+00
MO Center= -4.8D-01, -3.3D-05, -4.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.460198 1 Ce gxxyy 107 -3.468056 1 Ce gxxzz
114 0.594844 1 Ce gyyzz 112 -0.505584 1 Ce gyyyy
116 0.290690 1 Ce gzzzz 55 0.215654 1 Ce dzz
53 -0.177681 1 Ce dyy 153 0.084323 2 Cl dzz
151 -0.079197 2 Cl dyy 95 0.073985 1 Ce fxyy
Vector 78 Occ=0.000000D+00 E= 1.166531D+00
MO Center= -4.8D-01, -2.5D-05, -2.2D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.126966 1 Ce gxxyz 113 -0.691368 1 Ce gyyyz
115 -0.622119 1 Ce gyzzz 54 -0.576255 1 Ce dyz
152 -0.164015 2 Cl dyz 146 -0.122892 2 Cl dyz
96 0.118902 1 Ce fxyz 48 0.108558 1 Ce dyz
60 -0.085616 1 Ce dyz 36 0.042647 1 Ce dyz
Vector 79 Occ=0.000000D+00 E= 1.230594D+00
MO Center= -5.4D-01, -2.9D-05, -4.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.098472 1 Ce dyz 115 -5.901457 1 Ce gyzzz
113 -5.717998 1 Ce gyyyz 106 -5.200104 1 Ce gxxyz
60 1.329660 1 Ce dyz 48 -1.206754 1 Ce dyz
36 -0.571384 1 Ce dyz 42 0.207375 1 Ce dyz
152 -0.033738 2 Cl dyz
Vector 80 Occ=0.000000D+00 E= 1.234493D+00
MO Center= -5.4D-01, -1.5D-05, 1.2D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.562192 1 Ce dyy 55 -3.561130 1 Ce dzz
112 -2.908720 1 Ce gyyyy 116 2.880173 1 Ce gzzzz
105 -2.707445 1 Ce gxxyy 107 2.712557 1 Ce gxxzz
59 0.670929 1 Ce dyy 61 -0.660278 1 Ce dzz
49 0.612567 1 Ce dzz 47 -0.600696 1 Ce dyy
Vector 81 Occ=0.000000D+00 E= 1.241235D+00
MO Center= -3.9D-01, 4.6D-05, -3.6D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.391587 1 Ce gxyyz 111 5.315141 1 Ce gxzzz
52 -4.051987 1 Ce dxz 58 -1.201925 1 Ce dxz
104 0.732709 1 Ce gxxxz 46 0.717502 1 Ce dxz
28 -0.690392 1 Ce pz 99 0.433227 1 Ce fyyz
101 0.416613 1 Ce fzzz 150 -0.379488 2 Cl dxz
Vector 82 Occ=0.000000D+00 E= 1.242770D+00
MO Center= -3.3D-01, 1.7D-05, 4.4D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.806300 1 Ce gxyyy 110 4.735059 1 Ce gxyzz
51 -3.182224 1 Ce dxy 57 -1.041795 1 Ce dxy
27 -0.695461 1 Ce py 45 0.575521 1 Ce dxy
149 -0.437124 2 Cl dxy 100 0.424714 1 Ce fyzz
98 0.411894 1 Ce fyyy 140 0.278591 2 Cl py
Vector 83 Occ=0.000000D+00 E= 1.275030D+00
MO Center= -3.1D-01, 1.4D-04, 4.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.911787 1 Ce px 105 -3.523743 1 Ce gxxyy
107 -3.528388 1 Ce gxxzz 114 2.524402 1 Ce gyyzz
95 -2.452435 1 Ce fxyy 97 -2.439391 1 Ce fxzz
122 -2.071010 2 Cl s 50 1.951591 1 Ce dxx
9 1.672675 1 Ce s 92 -1.670147 1 Ce fxxx
Vector 84 Occ=0.000000D+00 E= 1.275155D+00
MO Center= -2.5D-01, 7.2D-06, -4.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.541731 1 Ce gxxxz 52 -5.896692 1 Ce dxz
111 3.542199 1 Ce gxzzz 109 3.435097 1 Ce gxyyz
58 -1.069879 1 Ce dxz 46 1.000202 1 Ce dxz
28 0.814117 1 Ce pz 34 0.468586 1 Ce dxz
99 -0.436639 1 Ce fyyz 101 -0.438658 1 Ce fzzz
Vector 85 Occ=0.000000D+00 E= 1.283904D+00
MO Center= -3.1D-01, -1.3D-04, 1.4D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -6.580091 1 Ce gxxxy 51 6.400344 1 Ce dxy
110 -4.243678 1 Ce gxyzz 108 -4.219528 1 Ce gxyyy
57 1.238638 1 Ce dxy 45 -1.082962 1 Ce dxy
27 -0.919683 1 Ce py 33 -0.514306 1 Ce dxy
98 0.506737 1 Ce fyyy 100 0.503748 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.453299D+00
MO Center= 3.3D-01, -1.0D-05, -2.0D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.512208 2 Cl s 26 -5.489499 1 Ce px
9 3.164753 1 Ce s 95 3.141274 1 Ce fxyy
97 3.135386 1 Ce fxzz 102 -2.833181 1 Ce gxxxx
50 2.667489 1 Ce dxx 23 -2.615296 1 Ce px
92 2.520059 1 Ce fxxx 114 2.340046 1 Ce gyyzz
Vector 87 Occ=0.000000D+00 E= 1.646717D+00
MO Center= 1.8D+00, -4.7D-06, -8.1D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.944788 2 Cl s 26 4.503868 1 Ce px
148 -4.199644 2 Cl dxx 151 -3.849648 2 Cl dyy
153 -3.849917 2 Cl dzz 23 3.344445 1 Ce px
95 -3.233284 1 Ce fxyy 97 -3.223511 1 Ce fxzz
82 -2.358641 1 Ce fxxx 92 -2.350568 1 Ce fxxx
Vector 88 Occ=0.000000D+00 E= 1.687035D+00
MO Center= -5.5D-01, -6.7D-07, 7.6D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.117158 1 Ce pz 25 11.213080 1 Ce pz
94 -10.285100 1 Ce fxxz 99 -10.282058 1 Ce fyyz
101 -10.285266 1 Ce fzzz 84 -7.382935 1 Ce fxxz
89 -7.375955 1 Ce fyyz 91 -7.372149 1 Ce fzzz
19 -2.078679 1 Ce pz 74 -1.160252 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.690416D+00
MO Center= -5.5D-01, -2.2D-06, -3.7D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.049606 1 Ce py 24 11.148133 1 Ce py
93 -10.260699 1 Ce fxxy 98 -10.242822 1 Ce fyyy
100 -10.228765 1 Ce fyzz 90 -7.342284 1 Ce fyzz
83 -7.295366 1 Ce fxxy 88 -7.323248 1 Ce fyyy
18 -2.056439 1 Ce py 73 -1.164881 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.754339D+00
MO Center= -7.0D-01, -3.6D-06, 2.5D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.273734 1 Ce px 92 -11.680526 1 Ce fxxx
95 -10.946095 1 Ce fxyy 97 -10.915686 1 Ce fxzz
23 9.558974 1 Ce px 87 -6.865355 1 Ce fxzz
82 -6.800326 1 Ce fxxx 85 -6.795594 1 Ce fxyy
9 3.192013 1 Ce s 17 -1.886047 1 Ce px
Vector 91 Occ=0.000000D+00 E= 1.958674D+00
MO Center= -5.4D-01, -5.2D-06, -3.5D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.938537 1 Ce fyyz 99 -1.341336 1 Ce fyyz
91 -1.126741 1 Ce fzzz 69 -0.987998 1 Ce fyyz
79 -0.942825 1 Ce fyyz 101 0.566377 1 Ce fzzz
84 0.416299 1 Ce fxxz 71 0.368553 1 Ce fzzz
81 0.348039 1 Ce fzzz 94 -0.207999 1 Ce fxxz
Vector 92 Occ=0.000000D+00 E= 1.961417D+00
MO Center= -5.4D-01, -2.4D-07, -8.8D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.017324 1 Ce fyzz 100 -1.467595 1 Ce fyzz
70 -1.079192 1 Ce fyzz 88 -1.040663 1 Ce fyyy
80 -1.022809 1 Ce fyzz 98 0.422144 1 Ce fyyy
68 0.348457 1 Ce fyyy 78 0.322561 1 Ce fyyy
83 -0.110740 1 Ce fxxy 27 0.069014 1 Ce py
Vector 93 Occ=0.000000D+00 E= 1.964354D+00
MO Center= -5.0D-01, -1.4D-05, -2.2D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.540139 1 Ce fxyy 87 -2.388354 1 Ce fxzz
97 1.302259 1 Ce fxzz 95 -0.977678 1 Ce fxyy
65 -0.868058 1 Ce fxyy 67 0.869523 1 Ce fxzz
77 0.827489 1 Ce fxzz 75 -0.804250 1 Ce fxyy
26 -0.273446 1 Ce px 92 0.153275 1 Ce fxxx
Vector 94 Occ=0.000000D+00 E= 1.974536D+00
MO Center= -4.9D-01, -1.3D-05, -2.4D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.934340 1 Ce fxyz 96 -2.279723 1 Ce fxyz
66 -1.727771 1 Ce fxyz 76 -1.644883 1 Ce fxyz
146 0.238308 2 Cl dyz 106 0.076340 1 Ce gxxyz
152 -0.048325 2 Cl dyz
Vector 95 Occ=0.000000D+00 E= 2.021273D+00
MO Center= -4.4D-01, 1.8D-05, -1.5D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.239728 1 Ce fxxy 93 -1.365661 1 Ce fxxy
63 -1.029985 1 Ce fxxy 73 -0.946832 1 Ce fxxy
98 0.792096 1 Ce fyyy 88 -0.746001 1 Ce fyyy
100 0.741485 1 Ce fyzz 27 -0.735741 1 Ce py
90 -0.643390 1 Ce fyzz 108 0.391815 1 Ce gxyyy
Vector 96 Occ=0.000000D+00 E= 2.025055D+00
MO Center= -4.3D-01, 6.7D-06, 3.8D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.152801 1 Ce fxxz 94 -1.413834 1 Ce fxxz
89 -1.137295 1 Ce fyyz 64 -1.053386 1 Ce fxxz
74 -0.975775 1 Ce fxxz 99 0.864911 1 Ce fyyz
101 0.630101 1 Ce fzzz 91 -0.621802 1 Ce fzzz
28 -0.602013 1 Ce pz 69 0.414298 1 Ce fyyz
Vector 97 Occ=0.000000D+00 E= 2.151185D+00
MO Center= -3.5D-01, -2.1D-05, -7.5D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.373260 1 Ce px 122 -4.625042 2 Cl s
95 -3.998790 1 Ce fxyy 97 -3.991269 1 Ce fxzz
23 -2.144411 1 Ce px 85 2.013891 1 Ce fxyy
87 1.998815 1 Ce fxzz 56 1.952655 1 Ce dxx
139 1.386784 2 Cl px 82 -1.352544 1 Ce fxxx
Vector 98 Occ=0.000000D+00 E= 2.199298D+00
MO Center= 2.0D+00, -1.3D-06, -8.0D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.110667 2 Cl pz 135 1.969901 2 Cl pz
28 -1.398286 1 Ce pz 141 1.228018 2 Cl pz
94 0.975947 1 Ce fxxz 125 -0.778823 2 Cl pz
99 0.688955 1 Ce fyyz 101 0.691024 1 Ce fzzz
132 -0.584105 2 Cl pz 104 0.573471 1 Ce gxxxz
Vector 99 Occ=0.000000D+00 E= 2.199456D+00
MO Center= 2.0D+00, -1.5D-06, 1.1D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.110788 2 Cl py 134 1.970082 2 Cl py
27 -1.388199 1 Ce py 140 1.228178 2 Cl py
93 0.968773 1 Ce fxxy 124 -0.778908 2 Cl py
98 0.683444 1 Ce fyyy 100 0.686565 1 Ce fyzz
131 -0.584003 2 Cl py 103 0.569251 1 Ce gxxxy
Vector 100 Occ=0.000000D+00 E= 2.277758D+00
MO Center= -7.4D-03, 8.6D-06, 2.4D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.722001 1 Ce gxxyy 107 -3.687777 1 Ce gxxzz
8 3.641231 1 Ce s 114 -3.601740 1 Ce gyyzz
9 -2.888687 1 Ce s 53 2.140029 1 Ce dyy
55 2.096283 1 Ce dzz 50 1.912097 1 Ce dxx
47 -1.869047 1 Ce dyy 49 -1.853708 1 Ce dzz
Vector 101 Occ=0.000000D+00 E= 2.307294D+00
MO Center= 1.9D+00, 8.6D-07, 2.6D-06, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.952436 2 Cl dyy 147 -0.951411 2 Cl dzz
151 -0.615413 2 Cl dyy 153 0.608599 2 Cl dzz
85 -0.359749 1 Ce fxyy 87 0.343727 1 Ce fxzz
97 -0.318247 1 Ce fxzz 95 0.287895 1 Ce fxyy
107 -0.287355 1 Ce gxxzz 105 0.229454 1 Ce gxxyy
Vector 102 Occ=0.000000D+00 E= 2.307510D+00
MO Center= 1.9D+00, 6.9D-07, 3.4D-08, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.902823 2 Cl dyz 152 -1.223818 2 Cl dyz
86 -0.726762 1 Ce fxyz 96 0.616543 1 Ce fxyz
106 0.516517 1 Ce gxxyz 66 0.219834 1 Ce fxyz
76 0.193798 1 Ce fxyz 113 -0.156889 1 Ce gyyyz
115 -0.156266 1 Ce gyzzz 60 0.115685 1 Ce dyz
Vector 103 Occ=0.000000D+00 E= 2.471892D+00
MO Center= 1.6D+00, -1.9D-04, -2.0D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.736787 1 Ce px 122 -2.470524 2 Cl s
92 -2.147458 1 Ce fxxx 85 -1.770597 1 Ce fxyy
87 -1.763060 1 Ce fxzz 23 1.734561 1 Ce px
136 -1.651875 2 Cl px 9 -1.624492 1 Ce s
8 1.335784 1 Ce s 102 -1.299981 1 Ce gxxxx
Vector 104 Occ=0.000000D+00 E= 2.474625D+00
MO Center= 1.8D+00, 2.3D-07, 1.9D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.895970 2 Cl dxz 150 -1.637780 2 Cl dxz
104 -1.051888 1 Ce gxxxz 28 -0.843845 1 Ce pz
94 -0.820536 1 Ce fxxz 84 0.718567 1 Ce fxxz
99 0.563839 1 Ce fyyz 101 0.560954 1 Ce fzzz
58 -0.457533 1 Ce dxz 25 0.411653 1 Ce pz
Vector 105 Occ=0.000000D+00 E= 2.474923D+00
MO Center= 1.8D+00, 1.8D-04, 1.0D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.895844 2 Cl dxy 149 -1.637919 2 Cl dxy
103 -1.041421 1 Ce gxxxy 27 -0.857480 1 Ce py
93 -0.813868 1 Ce fxxy 83 0.725833 1 Ce fxxy
98 0.571162 1 Ce fyyy 100 0.568620 1 Ce fyzz
57 -0.459559 1 Ce dxy 24 0.403675 1 Ce py
Vector 106 Occ=0.000000D+00 E= 2.898616D+00
MO Center= 1.4D+00, 7.1D-07, -5.4D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -3.364541 2 Cl s 26 3.313226 1 Ce px
102 2.805813 1 Ce gxxxx 136 2.371314 2 Cl px
50 -1.992485 1 Ce dxx 95 -1.946148 1 Ce fxyy
97 -1.943554 1 Ce fxzz 121 1.790003 2 Cl s
133 -1.611135 2 Cl px 56 1.545090 1 Ce dxx
Vector 107 Occ=0.000000D+00 E= 3.751197D+00
MO Center= -5.4D-01, -2.7D-04, 1.7D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.196361 1 Ce dzz 53 6.123731 1 Ce dyy
116 3.673388 1 Ce gzzzz 105 -3.645450 1 Ce gxxyy
107 3.624946 1 Ce gxxzz 112 -3.628178 1 Ce gyyyy
49 3.340061 1 Ce dzz 47 -3.300249 1 Ce dyy
43 -0.937970 1 Ce dzz 41 0.926690 1 Ce dyy
Vector 108 Occ=0.000000D+00 E= 3.756764D+00
MO Center= -5.9D-01, -1.1D-03, -1.8D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.115700 1 Ce pz 84 -14.242287 1 Ce fxxz
89 -14.242169 1 Ce fyyz 91 -14.245405 1 Ce fzzz
28 11.463752 1 Ce pz 22 8.752084 1 Ce pz
94 -7.976025 1 Ce fxxz 99 -7.975969 1 Ce fyyz
101 -7.975159 1 Ce fzzz 19 -5.331288 1 Ce pz
Vector 109 Occ=0.000000D+00 E= 3.760501D+00
MO Center= -6.0D-01, 1.0D-04, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 18.109105 1 Ce py 83 -13.490372 1 Ce fxxy
88 -13.482708 1 Ce fyyy 90 -13.477244 1 Ce fyzz
27 10.866598 1 Ce py 21 8.254787 1 Ce py
93 -7.558309 1 Ce fxxy 98 -7.562823 1 Ce fyyy
100 -7.563216 1 Ce fyzz 18 -5.051548 1 Ce py
Vector 110 Occ=0.000000D+00 E= 3.760685D+00
MO Center= -5.4D-01, 1.3D-03, 1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 11.715734 1 Ce dyz 106 -6.920056 1 Ce gxxyz
113 -6.944821 1 Ce gyyyz 115 -6.939902 1 Ce gyzzz
48 -6.315491 1 Ce dyz 24 -5.928929 1 Ce py
83 4.417088 1 Ce fxxy 88 4.414484 1 Ce fyyy
90 4.412701 1 Ce fyzz 27 -3.558576 1 Ce py
Vector 111 Occ=0.000000D+00 E= 3.783178D+00
MO Center= -4.7D-01, -7.5D-04, -3.6D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.412032 1 Ce dxy 103 -7.480429 1 Ce gxxxy
108 -7.384670 1 Ce gxyyy 110 -7.387730 1 Ce gxyzz
45 -6.627741 1 Ce dxy 24 -2.767854 1 Ce py
83 2.117033 1 Ce fxxy 88 2.103750 1 Ce fyyy
90 2.104999 1 Ce fyzz 39 1.848662 1 Ce dxy
Vector 112 Occ=0.000000D+00 E= 3.792317D+00
MO Center= -4.9D-01, -1.8D-05, -4.6D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.476086 1 Ce dxz 104 -7.512862 1 Ce gxxxz
109 -7.424014 1 Ce gxyyz 111 -7.421520 1 Ce gxzzz
46 -6.668496 1 Ce dxz 25 -2.009274 1 Ce pz
40 1.863075 1 Ce dxz 84 1.548428 1 Ce fxxz
89 1.537228 1 Ce fyyz 91 1.537939 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 3.798482D+00
MO Center= -3.8D-01, 7.5D-04, 1.5D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.607622 1 Ce px 82 -14.387663 1 Ce fxxx
85 -14.274608 1 Ce fxyy 87 -14.261815 1 Ce fxzz
26 13.711468 1 Ce px 95 -9.123150 1 Ce fxyy
97 -9.128695 1 Ce fxzz 20 8.698242 1 Ce px
92 -8.628075 1 Ce fxxx 17 -5.342638 1 Ce px
Vector 114 Occ=0.000000D+00 E= 3.957762D+00
MO Center= -5.7D-01, -1.0D-05, 2.5D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 8.105979 1 Ce dxx 102 -5.575093 1 Ce gxxxx
26 4.639170 1 Ce px 114 4.523405 1 Ce gyyzz
44 -4.233984 1 Ce dxx 53 -4.031236 1 Ce dyy
55 -3.956731 1 Ce dzz 23 3.798432 1 Ce px
92 -3.559350 1 Ce fxxx 85 -3.066454 1 Ce fxyy
Vector 115 Occ=0.000000D+00 E= 4.413852D+00
MO Center= 1.9D+00, 5.5D-07, 1.1D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.761367 2 Cl s 121 7.117861 2 Cl s
151 -4.006473 2 Cl dyy 153 -4.006505 2 Cl dzz
148 -3.929033 2 Cl dxx 120 -3.627726 2 Cl s
142 -3.208523 2 Cl dxx 145 -3.189474 2 Cl dyy
147 -3.189456 2 Cl dzz 26 -2.942076 1 Ce px
Vector 116 Occ=0.000000D+00 E= 6.364853D+00
MO Center= -5.4D-01, 7.4D-06, -1.3D-05, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.171451 1 Ce fyyz 69 -2.087214 1 Ce fyyz
89 -2.016057 1 Ce fyyz 81 -1.422378 1 Ce fzzz
74 0.968376 1 Ce fxxz 71 0.909266 1 Ce fzzz
91 0.797288 1 Ce fzzz 84 -0.696175 1 Ce fxxz
64 -0.637081 1 Ce fxxz 99 0.535837 1 Ce fyyz
Vector 117 Occ=0.000000D+00 E= 6.401293D+00
MO Center= -5.4D-01, -1.3D-05, 3.8D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.471437 1 Ce fxxy 63 -2.251698 1 Ce fxxy
83 -2.233011 1 Ce fxxy 78 -1.304708 1 Ce fyyy
68 0.836980 1 Ce fyyy 88 0.790245 1 Ce fyyy
93 0.713575 1 Ce fxxy 98 -0.388002 1 Ce fyyy
80 0.376700 1 Ce fyzz 70 -0.260900 1 Ce fyzz
Vector 118 Occ=0.000000D+00 E= 6.424888D+00
MO Center= -5.4D-01, -1.9D-06, -3.0D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.832054 1 Ce fxyz 66 -3.817689 1 Ce fxyz
86 -3.576448 1 Ce fxyz 96 1.104423 1 Ce fxyz
152 -0.051165 2 Cl dyz
Vector 119 Occ=0.000000D+00 E= 6.446463D+00
MO Center= -5.4D-01, -3.1D-05, 2.8D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.048577 1 Ce fxzz 75 2.777408 1 Ce fxyy
67 2.005595 1 Ce fxzz 87 1.981183 1 Ce fxzz
65 -1.787647 1 Ce fxyy 85 -1.589732 1 Ce fxyy
97 -0.645116 1 Ce fxzz 95 0.456553 1 Ce fxyy
23 -0.152828 1 Ce px 72 0.151642 1 Ce fxxx
Vector 120 Occ=0.000000D+00 E= 6.452614D+00
MO Center= -5.4D-01, 2.1D-05, 5.3D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.648624 1 Ce fyzz 70 -2.390863 1 Ce fyzz
90 -2.311272 1 Ce fyzz 73 -1.340458 1 Ce fxxy
63 0.848959 1 Ce fxxy 78 -0.811502 1 Ce fyyy
83 0.774395 1 Ce fxxy 100 0.712429 1 Ce fyzz
68 0.515451 1 Ce fyyy 88 0.413432 1 Ce fyyy
Vector 121 Occ=0.000000D+00 E= 6.459494D+00
MO Center= -5.4D-01, -1.6D-06, -5.0D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.557641 1 Ce fxxz 64 -2.322030 1 Ce fxxz
84 -2.328959 1 Ce fxxz 79 -1.875175 1 Ce fyyz
69 1.205273 1 Ce fyyz 89 1.090020 1 Ce fyyz
94 0.722646 1 Ce fxxz 81 -0.609982 1 Ce fzzz
99 -0.502391 1 Ce fyyz 71 0.372997 1 Ce fzzz
Vector 122 Occ=0.000000D+00 E= 6.569954D+00
MO Center= -5.4D-01, 2.4D-05, 5.6D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.452604 1 Ce fxyy 26 2.316168 1 Ce px
77 -2.015369 1 Ce fxzz 122 -1.918047 2 Cl s
85 1.855132 1 Ce fxyy 95 -1.649112 1 Ce fxyy
72 1.622971 1 Ce fxxx 65 1.602156 1 Ce fxyy
87 1.587916 1 Ce fxzz 97 -1.566774 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.313250D+00
MO Center= -5.4D-01, -9.0D-06, 2.5D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.221418 1 Ce gxxyy 107 -3.233305 1 Ce gxxzz
8 3.044599 1 Ce s 44 -3.045568 1 Ce dxx
114 -2.982915 1 Ce gyyzz 49 -2.886520 1 Ce dzz
47 -2.864333 1 Ce dyy 50 2.599417 1 Ce dxx
5 2.559937 1 Ce s 4 -2.423417 1 Ce s
Vector 124 Occ=0.000000D+00 E= 7.983668D+00
MO Center= -5.4D-01, -1.5D-06, -1.1D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.680189 1 Ce pz 25 17.444145 1 Ce pz
84 -15.793565 1 Ce fxxz 89 -15.796819 1 Ce fyyz
91 -15.802012 1 Ce fzzz 19 -11.942775 1 Ce pz
28 7.639941 1 Ce pz 74 -6.743033 1 Ce fxxz
79 -6.738538 1 Ce fyyz 81 -6.729166 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 7.987192D+00
MO Center= -5.4D-01, 3.2D-06, -6.4D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.732923 1 Ce py 24 17.472949 1 Ce py
83 -15.828698 1 Ce fxxy 88 -15.826055 1 Ce fyyy
90 -15.825673 1 Ce fyzz 18 -11.922509 1 Ce py
27 7.651822 1 Ce py 73 -6.763305 1 Ce fxxy
78 -6.767037 1 Ce fyyy 80 -6.775060 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.020758D+00
MO Center= -5.3D-01, 5.9D-06, 8.9D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.911702 1 Ce px 23 17.588125 1 Ce px
82 -16.272232 1 Ce fxxx 85 -16.187068 1 Ce fxyy
87 -16.182104 1 Ce fxzz 17 -12.139798 1 Ce px
26 9.549525 1 Ce px 75 -6.846924 1 Ce fxyy
77 -6.861420 1 Ce fxzz 72 -6.776661 1 Ce fxxx
Vector 127 Occ=0.000000D+00 E= 1.053861D+01
MO Center= -5.4D-01, -5.2D-06, -2.9D-06, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.406640 1 Ce dzz 53 4.145188 1 Ce dyy
49 3.745981 1 Ce dzz 43 -3.613866 1 Ce dzz
47 -3.558641 1 Ce dyy 41 3.424250 1 Ce dyy
105 -2.461361 1 Ce gxxyy 116 2.440903 1 Ce gzzzz
112 -2.300860 1 Ce gyyyy 107 2.271300 1 Ce gxxzz
Vector 128 Occ=0.000000D+00 E= 1.054039D+01
MO Center= -5.4D-01, -2.9D-06, -1.5D-05, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.563112 1 Ce dyz 48 -7.311529 1 Ce dyz
42 7.045971 1 Ce dyz 106 -4.744650 1 Ce gxxyz
113 -4.749700 1 Ce gyyyz 115 -4.745208 1 Ce gyzzz
36 -3.504950 1 Ce dyz 60 0.404559 1 Ce dyz
51 -0.031764 1 Ce dxy 45 0.026850 1 Ce dxy
Vector 129 Occ=0.000000D+00 E= 1.055728D+01
MO Center= -5.4D-01, 4.5D-06, 2.9D-06, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.738998 1 Ce dxz 46 -7.388628 1 Ce dxz
40 7.073940 1 Ce dxz 104 -4.904246 1 Ce gxxxz
109 -4.872381 1 Ce gxyyz 111 -4.869082 1 Ce gxzzz
34 -3.509499 1 Ce dxz 58 0.474429 1 Ce dxz
28 -0.081243 1 Ce pz 132 -0.071659 2 Cl pz
Vector 130 Occ=0.000000D+00 E= 1.056758D+01
MO Center= -5.3D-01, 2.7D-06, 1.5D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.742931 1 Ce dxy 45 -7.393729 1 Ce dxy
39 7.075562 1 Ce dxy 103 -4.909046 1 Ce gxxxy
108 -4.870319 1 Ce gxyyy 110 -4.872270 1 Ce gxyzz
33 -3.508147 1 Ce dxy 57 0.475038 1 Ce dxy
21 -0.121123 1 Ce py 27 -0.101365 1 Ce py
Vector 131 Occ=0.000000D+00 E= 1.069104D+01
MO Center= -5.4D-01, 2.5D-06, -1.9D-06, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.692940 1 Ce dxx 44 -4.657498 1 Ce dxx
38 4.198544 1 Ce dxx 102 -3.487568 1 Ce gxxxx
114 3.028827 1 Ce gyyzz 53 -3.013574 1 Ce dyy
55 -2.589937 1 Ce dzz 47 2.304392 1 Ce dyy
41 -2.228913 1 Ce dyy 32 -2.063375 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.426384D+01
MO Center= 2.0D+00, -1.6D-09, -3.1D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.901004 2 Cl s 122 4.252696 2 Cl s
119 -3.152353 2 Cl s 142 -2.539758 2 Cl dxx
145 -2.534326 2 Cl dyy 147 -2.534322 2 Cl dzz
151 -1.825564 2 Cl dyy 153 -1.825564 2 Cl dzz
148 -1.805413 2 Cl dxx 120 1.421890 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.696263D+01
MO Center= -5.4D-01, 4.4D-09, -2.0D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.384631 1 Ce pz 74 -16.207083 1 Ce fxxz
79 -16.203552 1 Ce fyyz 81 -16.203661 1 Ce fzzz
25 12.297773 1 Ce pz 84 -12.229083 1 Ce fxxz
89 -12.231504 1 Ce fyyz 91 -12.231171 1 Ce fzzz
19 10.029223 1 Ce pz 16 8.625689 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.698249D+01
MO Center= -5.4D-01, -2.5D-06, 8.5D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.339847 1 Ce py 73 -16.192503 1 Ce fxxy
78 -16.189813 1 Ce fyyy 80 -16.194061 1 Ce fyzz
24 12.270160 1 Ce py 83 -12.203676 1 Ce fxxy
88 -12.205337 1 Ce fyyy 90 -12.202698 1 Ce fyzz
18 10.050901 1 Ce py 15 8.622688 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.701392D+01
MO Center= -5.4D-01, 2.2D-06, 1.8D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.647337 1 Ce px 72 -16.295262 1 Ce fxxx
75 -16.308206 1 Ce fxyy 77 -16.313233 1 Ce fxzz
82 -12.567435 1 Ce fxxx 85 -12.537647 1 Ce fxyy
87 -12.534340 1 Ce fxzz 23 12.428364 1 Ce px
17 9.890772 1 Ce px 14 8.649239 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.463898D+01
MO Center= -5.3D-01, 3.3D-07, 1.9D-07, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.976088 1 Ce s 4 -24.665878 1 Ce s
32 -12.808629 1 Ce dxx 35 -12.787244 1 Ce dyy
37 -12.789309 1 Ce dzz 3 12.289054 1 Ce s
2 -4.674003 1 Ce s 6 4.467078 1 Ce s
7 2.729689 1 Ce s 44 -2.124213 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.583100D+01
MO Center= 2.0D+00, 1.5D-09, 4.1D-08, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.441679 2 Cl pz 125 3.406333 2 Cl pz
135 -2.416696 2 Cl pz 138 1.259223 2 Cl pz
141 -0.606676 2 Cl pz 28 0.479976 1 Ce pz
94 -0.299531 1 Ce fxxz 132 0.294992 2 Cl pz
99 -0.232089 1 Ce fyyz 101 -0.232076 1 Ce fzzz
Vector 138 Occ=0.000000D+00 E= 2.583124D+01
MO Center= 2.0D+00, 2.3D-08, 1.8D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.441679 2 Cl py 124 3.406333 2 Cl py
134 -2.416695 2 Cl py 137 1.259219 2 Cl py
140 -0.606671 2 Cl py 27 0.480046 1 Ce py
93 -0.299599 1 Ce fxxy 131 0.294980 2 Cl py
98 -0.232139 1 Ce fyyy 100 -0.232158 1 Ce fyzz
Vector 139 Occ=0.000000D+00 E= 2.685968D+01
MO Center= 2.0D+00, 1.4D-08, 1.5D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.532363 2 Cl px 126 3.534900 2 Cl px
133 -2.693681 2 Cl px 136 1.757763 2 Cl px
5 -1.142364 1 Ce s 102 0.976796 1 Ce gxxxx
50 -0.911157 1 Ce dxx 4 0.846674 1 Ce s
121 0.592099 2 Cl s 26 0.546464 1 Ce px
Vector 140 Occ=0.000000D+00 E= 6.301520D+01
MO Center= -5.4D-01, 1.2D-09, -4.5D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.791108 1 Ce pz 16 7.741675 1 Ce pz
19 7.673979 1 Ce pz 74 -7.218295 1 Ce fxxz
79 -7.218375 1 Ce fyyz 81 -7.218053 1 Ce fzzz
25 4.548553 1 Ce pz 84 -4.489191 1 Ce fxxz
89 -4.488903 1 Ce fyyz 91 -4.489025 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.302517D+01
MO Center= -5.4D-01, -1.8D-07, -8.3D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.790712 1 Ce py 15 7.748221 1 Ce py
18 7.672900 1 Ce py 73 -7.217225 1 Ce fxxy
78 -7.217223 1 Ce fyyy 80 -7.217724 1 Ce fyzz
24 4.548460 1 Ce py 83 -4.489198 1 Ce fxxy
88 -4.488906 1 Ce fyyy 90 -4.488577 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.304315D+01
MO Center= -5.4D-01, 1.6D-07, 4.0D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.909949 1 Ce px 14 7.771805 1 Ce px
17 7.633164 1 Ce px 72 -7.267277 1 Ce fxxx
75 -7.271879 1 Ce fxyy 77 -7.272294 1 Ce fxzz
82 -4.625844 1 Ce fxxx 23 4.601410 1 Ce px
85 -4.615415 1 Ce fxyy 87 -4.615091 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.702812D+01
MO Center= -5.4D-01, 2.4D-08, 4.0D-08, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.307736 1 Ce s 4 -33.971470 1 Ce s
3 24.269281 1 Ce s 32 -12.940673 1 Ce dxx
35 -12.932574 1 Ce dyy 37 -12.932900 1 Ce dzz
2 -11.007314 1 Ce s 6 3.099269 1 Ce s
7 2.638071 1 Ce s 8 -2.282305 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.341861D+02
MO Center= -5.4D-01, -5.7D-09, -2.8D-08, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.986347 1 Ce s 5 9.629769 1 Ce s
4 -9.258788 1 Ce s 2 -6.667795 1 Ce s
32 -2.892900 1 Ce dxx 35 -2.891567 1 Ce dyy
37 -2.891598 1 Ce dzz 1 1.210250 1 Ce s
8 -0.840789 1 Ce s 7 0.457058 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.664768D+02
MO Center= -5.4D-01, -2.6D-10, 1.0D-07, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.787927 1 Ce pz 64 25.914916 1 Ce fxxz
69 25.914784 1 Ce fyyz 71 25.914742 1 Ce fzzz
19 -21.865559 1 Ce pz 74 15.388419 1 Ce fxxz
79 15.388721 1 Ce fyyz 81 15.388774 1 Ce fzzz
22 -10.449971 1 Ce pz 84 4.043720 1 Ce fxxz
Vector 146 Occ=0.000000D+00 E= 1.664874D+02
MO Center= -5.4D-01, -7.0D-09, -2.1D-10, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.786867 1 Ce py 63 25.914288 1 Ce fxxy
68 25.914248 1 Ce fyyy 70 25.914350 1 Ce fyzz
18 -21.866143 1 Ce py 73 15.389415 1 Ce fxxy
78 15.389603 1 Ce fyyy 80 15.389453 1 Ce fyzz
21 -10.451300 1 Ce py 83 4.044338 1 Ce fxxy
Vector 147 Occ=0.000000D+00 E= 1.665345D+02
MO Center= -5.4D-01, 7.3D-09, -7.8D-08, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.775676 1 Ce px 62 25.916485 1 Ce fxxx
65 25.915597 1 Ce fxyy 67 25.915791 1 Ce fxzz
17 -21.847806 1 Ce px 72 15.423097 1 Ce fxxx
75 15.426270 1 Ce fxyy 77 15.426010 1 Ce fxzz
20 -10.525526 1 Ce px 82 4.128100 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.212674D+02
MO Center= 2.0D+00, -7.5D-12, 2.1D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978341 2 Cl s 119 -1.762661 2 Cl s
117 -1.555302 2 Cl s 121 1.117576 2 Cl s
122 0.973307 2 Cl s 120 0.788135 2 Cl s
142 -0.610487 2 Cl dxx 145 -0.609514 2 Cl dyy
147 -0.609514 2 Cl dzz 151 -0.414073 2 Cl dyy
Vector 149 Occ=0.000000D+00 E= 2.546720D+02
MO Center= -5.4D-01, 1.3D-08, 1.5D-08, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.313313 1 Ce s 3 22.821292 1 Ce s
4 -21.710368 1 Ce s 2 -12.510840 1 Ce s
32 -7.254215 1 Ce dxx 35 -7.250150 1 Ce dyy
37 -7.250205 1 Ce dzz 8 -1.768178 1 Ce s
7 1.258449 1 Ce s 50 0.997282 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.634356D+02
MO Center= -5.4D-01, 1.9D-09, 6.1D-10, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.765063 1 Ce s 5 19.078641 1 Ce s
4 -18.169135 1 Ce s 2 -17.883758 1 Ce s
32 -5.685567 1 Ce dxx 35 -5.682430 1 Ce dyy
37 -5.682421 1 Ce dzz 1 1.917561 1 Ce s
8 -1.740802 1 Ce s 50 0.918351 1 Ce dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027705D+02
MO Center= 2.0D+00, -2.4D-11, -4.7D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653968 2 Cl s 117 0.411438 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.132624D+01
MO Center= -5.4D-01, -4.1D-07, -4.8D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.113302 1 Ce s 4 1.035932 1 Ce s
3 -0.594382 1 Ce s 2 0.213195 1 Ce s
6 -0.209325 1 Ce s 7 -0.120516 1 Ce s
8 0.057405 1 Ce s 38 -0.038826 1 Ce dxx
43 -0.038676 1 Ce dzz 41 -0.037149 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.913687D+00
MO Center= 2.0D+00, -1.4D-08, -3.1D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.615993 2 Cl s 119 0.498251 2 Cl s
118 -0.327489 2 Cl s 117 -0.121963 2 Cl s
121 0.025092 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.255174D+00
MO Center= -5.4D-01, -1.9D-07, -3.2D-05, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.634565 1 Ce pz 13 0.315514 1 Ce pz
19 -0.150773 1 Ce pz 14 -0.025233 1 Ce px
Vector 5 Occ=1.000000D+00 E=-8.252886D+00
MO Center= -5.4D-01, -1.9D-06, 3.3D-05, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.633696 1 Ce px 11 0.315427 1 Ce px
17 -0.152511 1 Ce px 16 0.025263 1 Ce pz
Vector 6 Occ=1.000000D+00 E=-8.229576D+00
MO Center= -5.4D-01, 2.0D-06, -7.0D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.634939 1 Ce py 12 0.315703 1 Ce py
18 -0.150713 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.634849D+00
MO Center= 2.0D+00, 9.0D-08, 1.1D-07, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238795 2 Cl px 126 0.335751 2 Cl px
133 0.045015 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.634175D+00
MO Center= 2.0D+00, -7.7D-08, -1.7D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238707 2 Cl py 127 0.335662 2 Cl py
134 0.045385 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.634155D+00
MO Center= 2.0D+00, -5.6D-10, -8.2D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238698 2 Cl pz 128 0.335659 2 Cl pz
135 0.045401 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-4.375272D+00
MO Center= -5.4D-01, -1.1D-06, 7.3D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.963645 1 Ce dxz 40 0.677924 1 Ce dxz
46 0.278365 1 Ce dxz
Vector 11 Occ=1.000000D+00 E=-4.355449D+00
MO Center= -5.4D-01, 1.5D-06, -6.3D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963253 1 Ce dyz 42 0.676542 1 Ce dyz
48 0.280582 1 Ce dyz
Vector 12 Occ=1.000000D+00 E=-4.346869D+00
MO Center= -5.4D-01, 1.2D-07, 1.5D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.546704 1 Ce dxx 38 0.383169 1 Ce dxx
37 -0.366512 1 Ce dzz 43 -0.257446 1 Ce dzz
35 -0.177919 1 Ce dyy 44 0.158193 1 Ce dxx
41 -0.125344 1 Ce dyy 49 -0.107311 1 Ce dzz
47 -0.051762 1 Ce dyy
Vector 13 Occ=1.000000D+00 E=-4.339520D+00
MO Center= -5.4D-01, -3.2D-06, 7.6D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.963685 1 Ce dxy 39 0.676634 1 Ce dxy
45 0.279197 1 Ce dxy
Vector 14 Occ=1.000000D+00 E=-4.331321D+00
MO Center= -5.4D-01, 3.6D-06, -1.4D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.526717 1 Ce dyy 37 -0.418035 1 Ce dzz
41 0.369187 1 Ce dyy 43 -0.293113 1 Ce dzz
47 0.153511 1 Ce dyy 49 -0.123013 1 Ce dzz
32 -0.109172 1 Ce dxx 38 -0.076799 1 Ce dxx
44 -0.031883 1 Ce dxx
Vector 15 Occ=1.000000D+00 E=-1.774674D+00
MO Center= -5.3D-01, 7.0D-06, 7.6D-06, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.776018 1 Ce s 4 -0.574104 1 Ce s
8 -0.364388 1 Ce s 3 0.297336 1 Ce s
49 -0.196892 1 Ce dzz 44 -0.193158 1 Ce dxx
47 -0.191343 1 Ce dyy 55 -0.167644 1 Ce dzz
50 -0.162424 1 Ce dxx 53 -0.162657 1 Ce dyy
Vector 16 Occ=1.000000D+00 E=-1.088855D+00
MO Center= 2.0D-01, 6.9D-06, 2.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.503609 1 Ce px 121 0.349457 2 Cl s
20 0.344745 1 Ce px 14 0.297837 1 Ce px
120 -0.206714 2 Cl s 122 0.123126 2 Cl s
11 0.117960 1 Ce px 119 -0.107950 2 Cl s
26 0.098364 1 Ce px 136 -0.058425 2 Cl px
Vector 17 Occ=1.000000D+00 E=-1.056912D+00
MO Center= -5.4D-01, 6.5D-06, -2.9D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.627049 1 Ce pz 22 0.424723 1 Ce pz
16 0.371707 1 Ce pz 13 0.147356 1 Ce pz
28 0.082557 1 Ce pz 101 0.051847 1 Ce fzzz
99 0.051098 1 Ce fyyz 94 0.046460 1 Ce fxxz
19 -0.036982 1 Ce pz
Vector 18 Occ=1.000000D+00 E=-1.043691D+00
MO Center= -5.4D-01, -2.3D-06, 2.0D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.624186 1 Ce py 21 0.422131 1 Ce py
15 0.369785 1 Ce py 12 0.146485 1 Ce py
27 0.086606 1 Ce py 100 0.055520 1 Ce fyzz
98 0.052486 1 Ce fyyy 93 0.046053 1 Ce fxxy
18 -0.036531 1 Ce py 90 0.026521 1 Ce fyzz
Vector 19 Occ=1.000000D+00 E=-9.713537D-01
MO Center= 1.2D+00, -4.5D-06, -4.6D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.571237 2 Cl s 23 -0.383313 1 Ce px
120 -0.342505 2 Cl s 122 0.270979 2 Cl s
20 -0.249614 1 Ce px 14 -0.217142 1 Ce px
119 -0.178455 2 Cl s 118 0.090752 2 Cl s
11 -0.086012 1 Ce px 97 -0.074702 1 Ce fxzz
Vector 20 Occ=1.000000D+00 E=-5.221943D-01
MO Center= 1.7D+00, -6.1D-07, -3.6D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.528220 2 Cl px 123 -0.329012 2 Cl px
139 0.285753 2 Cl px 133 0.247187 2 Cl px
23 0.157462 1 Ce px 56 -0.139550 1 Ce dxx
97 0.119743 1 Ce fxzz 26 -0.117691 1 Ce px
95 0.117594 1 Ce fxyy 9 -0.111151 1 Ce s
Vector 21 Occ=1.000000D+00 E=-5.118805D-01
MO Center= 1.8D+00, -5.5D-07, -1.7D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.540711 2 Cl pz 141 0.358028 2 Cl pz
125 -0.328246 2 Cl pz 135 0.243337 2 Cl pz
58 0.145960 1 Ce dxz 52 0.109393 1 Ce dxz
25 -0.091265 1 Ce pz 128 -0.082186 2 Cl pz
94 0.076805 1 Ce fxxz 28 0.068320 1 Ce pz
Vector 22 Occ=1.000000D+00 E=-5.116496D-01
MO Center= 1.8D+00, -1.1D-06, -1.5D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.541662 2 Cl py 140 0.358231 2 Cl py
124 -0.328814 2 Cl py 134 0.243853 2 Cl py
57 0.145106 1 Ce dxy 51 0.103577 1 Ce dxy
24 -0.090620 1 Ce py 127 -0.082331 2 Cl py
93 0.075744 1 Ce fxxy 27 0.067324 1 Ce py
Vector 23 Occ=0.000000D+00 E=-2.346114D-01
MO Center= -9.5D-01, 1.3D-04, 1.8D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.139494 1 Ce s 26 -0.606005 1 Ce px
97 0.288405 1 Ce fxzz 95 0.275473 1 Ce fxyy
92 0.259089 1 Ce fxxx 50 -0.253647 1 Ce dxx
10 0.238998 1 Ce s 8 -0.231112 1 Ce s
56 -0.229724 1 Ce dxx 5 0.226629 1 Ce s
Vector 24 Occ=0.000000D+00 E=-1.842575D-01
MO Center= -5.5D-01, 5.1D-04, 9.5D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.199738 1 Ce dyz 54 0.892596 1 Ce dyz
36 -0.238253 1 Ce dyz 106 -0.143347 1 Ce gxxyz
42 -0.141165 1 Ce dyz 113 -0.137621 1 Ce gyyyz
115 -0.128494 1 Ce gyzzz 48 0.095307 1 Ce dyz
96 -0.065097 1 Ce fxyz 152 0.028848 2 Cl dyz
Vector 25 Occ=0.000000D+00 E=-1.828812D-01
MO Center= -5.6D-01, 4.6D-04, 1.8D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.615044 1 Ce dyy 61 -0.606017 1 Ce dzz
55 -0.445142 1 Ce dzz 53 0.430566 1 Ce dyy
37 0.120726 1 Ce dzz 35 -0.112424 1 Ce dyy
9 -0.093641 1 Ce s 105 -0.078877 1 Ce gxxyy
43 0.071381 1 Ce dzz 116 0.070486 1 Ce gzzzz
Vector 26 Occ=0.000000D+00 E=-1.765978D-01
MO Center= -1.1D+00, -6.5D-04, 8.5D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.984854 1 Ce dxz 52 0.709715 1 Ce dxz
28 -0.629345 1 Ce pz 31 -0.547193 1 Ce pz
25 0.306383 1 Ce pz 99 0.287812 1 Ce fyyz
101 0.288455 1 Ce fzzz 94 0.233767 1 Ce fxxz
141 -0.197111 2 Cl pz 34 -0.193583 1 Ce dxz
Vector 27 Occ=0.000000D+00 E=-1.750461D-01
MO Center= -1.2D+00, 2.2D-05, -1.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.999698 1 Ce dxy 27 -0.767540 1 Ce py
51 0.674559 1 Ce dxy 30 -0.565155 1 Ce py
24 0.391202 1 Ce py 100 0.348546 1 Ce fyzz
98 0.340044 1 Ce fyyy 93 0.286395 1 Ce fxxy
140 -0.189248 2 Cl py 33 -0.180743 1 Ce dxy
Vector 28 Occ=0.000000D+00 E=-1.697765D-01
MO Center= -1.6D+00, -6.0D-04, -6.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.038397 1 Ce px 9 0.982652 1 Ce s
129 -0.846527 2 Cl s 26 0.626241 1 Ce px
56 -0.606870 1 Ce dxx 122 0.562467 2 Cl s
23 -0.400423 1 Ce px 50 -0.341390 1 Ce dxx
97 -0.293265 1 Ce fxzz 95 -0.282075 1 Ce fxyy
Vector 29 Occ=0.000000D+00 E=-1.354200D-01
MO Center= -1.4D-01, 1.5D-04, -2.1D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.858947 1 Ce pz 58 0.689874 1 Ce dxz
28 0.573815 1 Ce pz 52 0.498290 1 Ce dxz
25 -0.363563 1 Ce pz 94 -0.347100 1 Ce fxxz
141 -0.266555 2 Cl pz 99 -0.225731 1 Ce fyyz
101 -0.223219 1 Ce fzzz 138 -0.151885 2 Cl pz
Vector 30 Occ=0.000000D+00 E=-1.323624D-01
MO Center= -9.1D-02, 9.1D-05, 4.8D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.821682 1 Ce py 57 0.758374 1 Ce dxy
27 0.605738 1 Ce py 51 0.519483 1 Ce dxy
24 -0.369939 1 Ce py 93 -0.355368 1 Ce fxxy
140 -0.289546 2 Cl py 100 -0.249692 1 Ce fyzz
98 -0.236730 1 Ce fyyy 137 -0.154486 2 Cl py
Vector 31 Occ=0.000000D+00 E=-7.900734D-02
MO Center= 6.8D-01, -6.9D-05, -5.1D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.065930 1 Ce s 10 -2.354082 1 Ce s
29 -0.888270 1 Ce px 56 -0.866632 1 Ce dxx
129 0.528735 2 Cl s 122 0.506036 2 Cl s
50 -0.398833 1 Ce dxx 8 -0.306232 1 Ce s
61 -0.298360 1 Ce dzz 59 -0.292805 1 Ce dyy
Vector 32 Occ=0.000000D+00 E=-6.047310D-02
MO Center= -1.6D+00, 7.0D-06, 9.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.394936 1 Ce s 10 -1.965661 1 Ce s
26 -1.164490 1 Ce px 29 1.144184 1 Ce px
59 -1.021067 1 Ce dyy 61 -1.015073 1 Ce dzz
122 -0.972885 2 Cl s 97 0.646360 1 Ce fxzz
95 0.613054 1 Ce fxyy 130 0.556693 2 Cl px
Vector 33 Occ=0.000000D+00 E=-1.234857D-02
MO Center= 2.1D+00, -8.5D-06, 1.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.769427 2 Cl pz 28 -0.786537 1 Ce pz
141 -0.736127 2 Cl pz 31 -0.606880 1 Ce pz
99 0.408238 1 Ce fyyz 101 0.385411 1 Ce fzzz
64 -0.259906 1 Ce fxxz 52 -0.191414 1 Ce dxz
25 0.180611 1 Ce pz 58 -0.170674 1 Ce dxz
Vector 34 Occ=0.000000D+00 E=-1.158511D-02
MO Center= 1.5D+00, 1.5D-03, -1.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.665283 1 Ce s 129 -2.377042 2 Cl s
130 2.206292 2 Cl px 122 1.598583 2 Cl s
26 -1.486357 1 Ce px 29 1.192137 1 Ce px
92 0.753198 1 Ce fxxx 56 -0.719565 1 Ce dxx
139 -0.679553 2 Cl px 23 0.586054 1 Ce px
Vector 35 Occ=0.000000D+00 E=-1.115730D-02
MO Center= 2.2D+00, -1.4D-03, -8.9D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.801739 2 Cl py 27 -0.959219 1 Ce py
140 -0.751301 2 Cl py 30 -0.597458 1 Ce py
100 0.469261 1 Ce fyzz 98 0.437739 1 Ce fyyy
93 0.293475 1 Ce fxxy 24 0.234474 1 Ce py
51 -0.195960 1 Ce dxy 57 -0.189811 1 Ce dxy
Vector 36 Occ=0.000000D+00 E= 2.056560D-03
MO Center= 8.0D-01, -5.7D-05, -2.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.817042 1 Ce s 129 -4.652825 2 Cl s
29 2.442458 1 Ce px 122 2.018755 2 Cl s
26 -1.076926 1 Ce px 59 -1.078402 1 Ce dyy
61 -1.075437 1 Ce dzz 139 0.709807 2 Cl px
10 0.694669 1 Ce s 92 0.603615 1 Ce fxxx
Vector 37 Occ=0.000000D+00 E= 1.132772D-02
MO Center= -5.2D-01, -5.8D-05, -8.0D-05, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.720714 1 Ce fxyz 96 1.405750 1 Ce fxyz
76 1.251133 1 Ce fxyz 86 1.184552 1 Ce fxyz
152 0.064991 2 Cl dyz
Vector 38 Occ=0.000000D+00 E= 1.271198D-02
MO Center= -2.9D-01, 2.0D-05, -1.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.993543 1 Ce fxxz 94 0.992937 1 Ce fxxz
84 0.730145 1 Ce fxxz 74 0.726447 1 Ce fxxz
69 -0.619396 1 Ce fyyz 28 -0.539672 1 Ce pz
132 0.496938 2 Cl pz 79 -0.440310 1 Ce fyyz
89 -0.387444 1 Ce fyyz 141 -0.272215 2 Cl pz
Vector 39 Occ=0.000000D+00 E= 1.760851D-02
MO Center= -4.1D-01, -5.0D-04, -6.0D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.962036 2 Cl s 67 -0.868511 1 Ce fxzz
65 0.800277 1 Ce fxyy 97 -0.740463 1 Ce fxzz
9 -0.706916 1 Ce s 122 -0.685704 2 Cl s
95 0.664372 1 Ce fxyy 77 -0.629984 1 Ce fxzz
130 -0.624320 2 Cl px 75 0.584408 1 Ce fxyy
Vector 40 Occ=0.000000D+00 E= 1.906478D-02
MO Center= -5.2D-01, 5.0D-04, 1.4D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.077215 1 Ce fyzz 100 1.021469 1 Ce fyzz
80 0.786528 1 Ce fyzz 90 0.757625 1 Ce fyzz
27 -0.317398 1 Ce py 63 -0.291508 1 Ce fxxy
68 -0.261714 1 Ce fyyy 73 -0.206603 1 Ce fxxy
83 -0.195701 1 Ce fxxy 78 -0.186231 1 Ce fyyy
Vector 41 Occ=0.000000D+00 E= 2.596987D-02
MO Center= -5.1D-01, 3.0D-05, 2.5D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.876359 1 Ce fyyz 99 0.843819 1 Ce fyyz
79 0.639192 1 Ce fyyz 89 0.629878 1 Ce fyyz
71 -0.415938 1 Ce fzzz 94 0.378449 1 Ce fxxz
64 0.371174 1 Ce fxxz 81 -0.300579 1 Ce fzzz
101 -0.283251 1 Ce fzzz 91 -0.281099 1 Ce fzzz
Vector 42 Occ=0.000000D+00 E= 3.458430D-02
MO Center= -3.8D-01, 6.8D-05, 4.3D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.170605 1 Ce fxxy 63 1.013981 1 Ce fxxy
83 0.765330 1 Ce fxxy 73 0.745039 1 Ce fxxy
27 -0.732669 1 Ce py 100 0.359836 1 Ce fyzz
68 -0.346975 1 Ce fyyy 131 0.319315 2 Cl py
78 -0.241166 1 Ce fyyy 88 -0.190619 1 Ce fyyy
Vector 43 Occ=0.000000D+00 E= 5.201738D-02
MO Center= -8.0D-01, -2.0D-06, -2.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.586354 1 Ce pz 99 -4.392312 1 Ce fyyz
94 -4.368687 1 Ce fxxz 101 -4.383448 1 Ce fzzz
25 -2.883779 1 Ce pz 31 -1.607166 1 Ce pz
89 -0.566229 1 Ce fyyz 91 -0.566448 1 Ce fzzz
84 -0.549074 1 Ce fxxz 132 0.463407 2 Cl pz
Vector 44 Occ=0.000000D+00 E= 5.357290D-02
MO Center= -8.1D-01, -1.2D-04, -2.4D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.583537 1 Ce py 98 -4.402334 1 Ce fyyy
93 -4.354426 1 Ce fxxy 100 -4.344521 1 Ce fyzz
24 -2.909503 1 Ce py 30 -1.627730 1 Ce py
88 -0.568701 1 Ce fyyy 83 -0.535061 1 Ce fxxy
90 -0.511169 1 Ce fyzz 131 0.492301 2 Cl py
Vector 45 Occ=0.000000D+00 E= 5.816685D-02
MO Center= 8.4D-01, 1.7D-05, 4.2D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.266617 2 Cl s 26 -2.637172 1 Ce px
122 -2.078623 2 Cl s 130 -2.015442 2 Cl px
92 1.325360 1 Ce fxxx 10 -1.110676 1 Ce s
29 -0.921962 1 Ce px 97 0.878021 1 Ce fxzz
61 -0.691230 1 Ce dzz 59 -0.686027 1 Ce dyy
Vector 46 Occ=0.000000D+00 E= 8.963844D-02
MO Center= -1.2D+00, -4.1D-05, -8.5D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.396981 1 Ce s 56 -5.139281 1 Ce dxx
59 -4.903742 1 Ce dyy 61 -4.883010 1 Ce dzz
10 -3.709375 1 Ce s 26 2.525936 1 Ce px
8 -1.721818 1 Ce s 129 -1.585564 2 Cl s
130 1.433364 2 Cl px 50 -1.112086 1 Ce dxx
Vector 47 Occ=0.000000D+00 E= 1.377061D-01
MO Center= 4.5D-01, 8.1D-05, 7.7D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.685777 1 Ce px 92 -5.158839 1 Ce fxxx
95 -5.145466 1 Ce fxyy 97 -5.107906 1 Ce fxzz
23 -3.487254 1 Ce px 139 1.148078 2 Cl px
129 -1.062439 2 Cl s 56 1.056825 1 Ce dxx
9 -0.855403 1 Ce s 85 -0.707754 1 Ce fxyy
Vector 48 Occ=0.000000D+00 E= 1.860914D-01
MO Center= -4.9D-01, -2.7D-05, -1.8D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.021484 1 Ce dyz 115 -1.320860 1 Ce gyzzz
113 -1.305069 1 Ce gyyyz 106 -1.257311 1 Ce gxxyz
48 -0.656358 1 Ce dyz 42 0.336203 1 Ce dyz
36 0.255445 1 Ce dyz 152 0.132021 2 Cl dyz
54 -0.129344 1 Ce dyz 146 0.034067 2 Cl dyz
Vector 49 Occ=0.000000D+00 E= 1.870859D-01
MO Center= -4.9D-01, -2.5D-05, -3.3D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.034433 1 Ce dzz 59 0.972881 1 Ce dyy
112 -0.661755 1 Ce gyyyy 116 0.655504 1 Ce gzzzz
105 -0.646328 1 Ce gxxyy 107 0.628033 1 Ce gxxzz
26 0.481874 1 Ce px 47 -0.331806 1 Ce dyy
49 0.323112 1 Ce dzz 97 -0.209868 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 2.320996D-01
MO Center= -4.1D-01, -2.1D-04, -8.8D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.460685 1 Ce dxy 110 -1.353906 1 Ce gxyzz
108 -1.325710 1 Ce gxyyy 103 -1.271915 1 Ce gxxxy
45 -0.642988 1 Ce dxy 140 -0.391773 2 Cl py
30 0.373439 1 Ce py 131 -0.369194 2 Cl py
27 -0.340022 1 Ce py 39 0.326650 1 Ce dxy
Vector 51 Occ=0.000000D+00 E= 2.330652D-01
MO Center= -4.1D-01, 1.5D-05, -2.5D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.480836 1 Ce dxz 111 -1.312303 1 Ce gxzzz
109 -1.295197 1 Ce gxyyz 104 -1.245848 1 Ce gxxxz
46 -0.641054 1 Ce dxz 28 -0.526452 1 Ce pz
31 0.394524 1 Ce pz 141 -0.392021 2 Cl pz
132 -0.375503 2 Cl pz 40 0.323939 1 Ce dxz
Vector 52 Occ=0.000000D+00 E= 2.858455D-01
MO Center= -6.4D-01, 2.1D-04, 2.8D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.288159 1 Ce px 9 6.183700 1 Ce s
129 -4.371160 2 Cl s 23 -3.466477 1 Ce px
122 -3.041713 2 Cl s 95 -2.776834 1 Ce fxyy
92 -2.705196 1 Ce fxxx 97 -2.707593 1 Ce fxzz
56 2.133362 1 Ce dxx 29 1.910569 1 Ce px
Vector 53 Occ=0.000000D+00 E= 3.348097D-01
MO Center= 2.4D+00, -2.2D-05, -3.4D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.395421 2 Cl s 9 3.108482 1 Ce s
139 -2.831733 2 Cl px 130 2.182357 2 Cl px
92 -1.706917 1 Ce fxxx 26 1.651981 1 Ce px
129 -1.502540 2 Cl s 56 -1.266048 1 Ce dxx
121 -1.100996 2 Cl s 95 -0.822903 1 Ce fxyy
Vector 54 Occ=0.000000D+00 E= 3.530000D-01
MO Center= 1.2D+00, 8.1D-05, -3.3D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.271320 1 Ce fxxz 28 -1.872266 1 Ce pz
141 -0.968137 2 Cl pz 150 -0.968246 2 Cl dxz
132 0.749606 2 Cl pz 101 0.642521 1 Ce fzzz
99 0.616100 1 Ce fyyz 64 -0.551258 1 Ce fxxz
104 0.374847 1 Ce gxxxz 138 0.347792 2 Cl pz
Vector 55 Occ=0.000000D+00 E= 3.562708D-01
MO Center= 1.3D+00, 5.4D-05, 3.9D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.166482 1 Ce fxxy 27 -1.803352 1 Ce py
140 -1.114518 2 Cl py 149 -0.960461 2 Cl dxy
131 0.834301 2 Cl py 98 0.645925 1 Ce fyyy
100 0.609936 1 Ce fyzz 63 -0.541355 1 Ce fxxy
137 0.425190 2 Cl py 103 0.380045 1 Ce gxxxy
Vector 56 Occ=0.000000D+00 E= 3.600107D-01
MO Center= 9.3D-01, -9.9D-05, -4.6D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.258791 1 Ce fxyz 152 1.149300 2 Cl dyz
66 -0.857255 1 Ce fxyz 86 -0.799311 1 Ce fxyz
76 -0.466177 1 Ce fxyz 106 0.409226 1 Ce gxxyz
60 -0.303148 1 Ce dyz 146 0.245837 2 Cl dyz
115 0.117325 1 Ce gyzzz 113 0.114467 1 Ce gyyyz
Vector 57 Occ=0.000000D+00 E= 3.612857D-01
MO Center= 9.5D-01, -9.4D-05, 2.3D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.195756 1 Ce fxzz 95 -1.022833 1 Ce fxyy
151 -0.581941 2 Cl dyy 153 0.574775 2 Cl dzz
65 0.444829 1 Ce fxyy 67 -0.415586 1 Ce fxzz
85 0.410807 1 Ce fxyy 87 -0.392702 1 Ce fxzz
75 0.244055 1 Ce fxyy 9 -0.239082 1 Ce s
Vector 58 Occ=0.000000D+00 E= 3.853490D-01
MO Center= 1.6D+00, 3.6D-05, 2.3D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.091514 2 Cl pz 28 -1.436452 1 Ce pz
132 -1.296800 2 Cl pz 94 1.127633 1 Ce fxxz
138 -1.051806 2 Cl pz 25 0.521104 1 Ce pz
31 0.405961 1 Ce pz 101 0.381808 1 Ce fzzz
99 0.359431 1 Ce fyyz 64 -0.331917 1 Ce fxxz
Vector 59 Occ=0.000000D+00 E= 3.873308D-01
MO Center= 1.5D+00, 6.4D-05, 1.2D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.020599 2 Cl py 27 -1.602153 1 Ce py
93 1.278534 1 Ce fxxy 131 -1.244976 2 Cl py
137 -1.022805 2 Cl py 24 0.539006 1 Ce py
98 0.450227 1 Ce fyyy 100 0.425873 1 Ce fyzz
30 0.404497 1 Ce py 63 -0.379047 1 Ce fxxy
Vector 60 Occ=0.000000D+00 E= 4.277561D-01
MO Center= 2.0D+00, -2.8D-05, -3.3D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.793107 2 Cl s 129 -4.445423 2 Cl s
121 -3.626810 2 Cl s 26 2.898740 1 Ce px
148 -2.647900 2 Cl dxx 151 -2.099925 2 Cl dyy
153 -2.107881 2 Cl dzz 9 1.572750 1 Ce s
95 -1.476878 1 Ce fxyy 97 -1.471981 1 Ce fxzz
Vector 61 Occ=0.000000D+00 E= 4.374285D-01
MO Center= -5.4D-01, -2.4D-05, -3.0D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.400871 1 Ce fyzz 70 -0.784839 1 Ce fyzz
98 -0.747177 1 Ce fyyy 90 -0.704443 1 Ce fyzz
80 -0.426470 1 Ce fyzz 68 0.265054 1 Ce fyyy
88 0.229611 1 Ce fyyy 78 0.143321 1 Ce fyyy
27 -0.085041 1 Ce py 24 0.048461 1 Ce py
Vector 62 Occ=0.000000D+00 E= 4.380404D-01
MO Center= -5.4D-01, -2.2D-05, -3.1D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.325031 1 Ce fyyz 101 -0.821393 1 Ce fzzz
69 -0.789272 1 Ce fyyz 89 -0.720201 1 Ce fyyz
79 -0.427812 1 Ce fyyz 71 0.266258 1 Ce fzzz
91 0.233547 1 Ce fzzz 81 0.142839 1 Ce fzzz
28 0.063109 1 Ce pz 109 -0.048818 1 Ce gxyyz
Vector 63 Occ=0.000000D+00 E= 4.878679D-01
MO Center= 4.2D-01, 1.3D-05, 7.0D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.163393 1 Ce fxyz 152 -1.026193 2 Cl dyz
66 -0.946846 1 Ce fxyz 86 -0.804405 1 Ce fxyz
76 -0.504927 1 Ce fxyz 106 -0.468765 1 Ce gxxyz
60 0.240521 1 Ce dyz 146 -0.241065 2 Cl dyz
48 -0.041628 1 Ce dyz 113 -0.037680 1 Ce gyyyz
Vector 64 Occ=0.000000D+00 E= 4.884320D-01
MO Center= 4.0D-01, 7.7D-06, 1.4D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.709238 1 Ce fxzz 95 -1.466208 1 Ce fxyy
151 0.517755 2 Cl dyy 153 -0.499424 2 Cl dzz
65 0.484893 1 Ce fxyy 67 -0.477309 1 Ce fxzz
85 0.418790 1 Ce fxyy 87 -0.404634 1 Ce fxzz
9 -0.299048 1 Ce s 75 0.260218 1 Ce fxyy
Vector 65 Occ=0.000000D+00 E= 5.446723D-01
MO Center= 4.3D-01, -6.4D-06, -4.3D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.165499 1 Ce s 26 -6.954824 1 Ce px
122 5.885910 2 Cl s 56 -3.374867 1 Ce dxx
92 3.194098 1 Ce fxxx 59 -3.084265 1 Ce dyy
61 -3.090023 1 Ce dzz 97 2.739318 1 Ce fxzz
95 2.685777 1 Ce fxyy 121 -2.235541 2 Cl s
Vector 66 Occ=0.000000D+00 E= 5.656359D-01
MO Center= -5.6D-01, -5.4D-06, 8.7D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.969669 1 Ce pz 99 -9.641941 1 Ce fyyz
101 -9.631194 1 Ce fzzz 94 -9.365977 1 Ce fxxz
84 -2.033347 1 Ce fxxz 89 -1.988077 1 Ce fyyz
91 -1.990246 1 Ce fzzz 25 -1.784514 1 Ce pz
22 1.207888 1 Ce pz 31 -0.938574 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 5.677916D-01
MO Center= -5.6D-01, 8.7D-04, -1.5D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.992501 1 Ce py 98 -9.663537 1 Ce fyyy
100 -9.643909 1 Ce fyzz 93 -9.378372 1 Ce fxxy
83 -2.052652 1 Ce fxxy 90 -2.012389 1 Ce fyzz
88 -2.001208 1 Ce fyyy 24 -1.741016 1 Ce py
21 1.194615 1 Ce py 30 -0.936960 1 Ce py
Vector 68 Occ=0.000000D+00 E= 5.782560D-01
MO Center= -1.2D+00, -8.9D-04, -8.4D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.946652 1 Ce px 92 -7.939242 1 Ce fxxx
9 7.700293 1 Ce s 95 -7.376950 1 Ce fxyy
97 -7.307350 1 Ce fxzz 59 -2.467681 1 Ce dyy
61 -2.474689 1 Ce dzz 56 -2.201226 1 Ce dxx
122 -2.113593 2 Cl s 23 -1.643575 1 Ce px
Vector 69 Occ=0.000000D+00 E= 6.542582D-01
MO Center= 4.0D-01, 6.8D-06, 4.9D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.940732 1 Ce fxxz 150 1.253253 2 Cl dxz
28 1.179144 1 Ce pz 58 1.014989 1 Ce dxz
104 -1.004259 1 Ce gxxxz 101 -0.941431 1 Ce fzzz
99 -0.930635 1 Ce fyyz 141 -0.905810 2 Cl pz
25 -0.600660 1 Ce pz 64 -0.491330 1 Ce fxxz
Vector 70 Occ=0.000000D+00 E= 6.574823D-01
MO Center= 3.8D-01, 5.1D-05, 1.7D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.037377 1 Ce fxxy 149 1.245243 2 Cl dxy
27 1.033022 1 Ce py 57 1.014644 1 Ce dxy
103 -0.998726 1 Ce gxxxy 140 -0.899264 2 Cl py
98 -0.866857 1 Ce fyyy 100 -0.852395 1 Ce fyzz
24 -0.611254 1 Ce py 63 -0.504014 1 Ce fxxy
Vector 71 Occ=0.000000D+00 E= 6.905390D-01
MO Center= 1.3D-01, -2.5D-05, -2.7D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 19.442910 1 Ce px 95 -10.480060 1 Ce fxyy
97 -10.460578 1 Ce fxzz 92 -7.990209 1 Ce fxxx
23 -4.547318 1 Ce px 122 -3.431452 2 Cl s
56 2.772336 1 Ce dxx 129 -1.535612 2 Cl s
82 -1.167414 1 Ce fxxx 121 0.951868 2 Cl s
Vector 72 Occ=0.000000D+00 E= 8.532441D-01
MO Center= 6.5D-01, -7.2D-09, 5.5D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.396892 2 Cl s 23 3.032987 1 Ce px
121 -2.971096 2 Cl s 139 -2.763711 2 Cl px
56 -2.409435 1 Ce dxx 26 -2.158133 1 Ce px
151 -2.054858 2 Cl dyy 153 -2.053019 2 Cl dzz
92 -1.822335 1 Ce fxxx 85 -1.249571 1 Ce fxyy
Vector 73 Occ=0.000000D+00 E= 1.152611D+00
MO Center= -5.4D-01, -6.7D-05, -6.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.344506 1 Ce gyyzz 112 -0.829487 1 Ce gyyyy
116 -0.740201 1 Ce gzzzz 8 -0.315856 1 Ce s
53 0.219890 1 Ce dyy 105 -0.177307 1 Ce gxxyy
7 -0.167506 1 Ce s 50 0.142506 1 Ce dxx
55 0.092403 1 Ce dzz 49 0.089764 1 Ce dzz
Vector 74 Occ=0.000000D+00 E= 1.152671D+00
MO Center= -5.4D-01, -5.1D-05, -8.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.977521 1 Ce gyyyz 115 -2.937178 1 Ce gyzzz
106 0.145792 1 Ce gxxyz 110 0.070775 1 Ce gxyzz
54 -0.043957 1 Ce dyz 109 -0.034162 1 Ce gxyyz
Vector 75 Occ=0.000000D+00 E= 1.153395D+00
MO Center= -5.3D-01, 5.6D-05, 7.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.193611 1 Ce gxyzz 108 -2.170682 1 Ce gxyyy
103 -0.121737 1 Ce gxxxy 51 0.115059 1 Ce dxy
115 0.034623 1 Ce gyzzz 113 -0.032896 1 Ce gyyyz
114 0.032125 1 Ce gyyzz 57 0.025972 1 Ce dxy
45 -0.025782 1 Ce dxy
Vector 76 Occ=0.000000D+00 E= 1.153742D+00
MO Center= -5.3D-01, 4.0D-05, 4.7D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.292752 1 Ce gxyyz 111 -2.073096 1 Ce gxzzz
28 0.055503 1 Ce pz 101 -0.040234 1 Ce fzzz
104 0.034426 1 Ce gxxxz 94 -0.033056 1 Ce fxxz
114 0.033081 1 Ce gyyzz 89 -0.029510 1 Ce fyyz
25 0.028362 1 Ce pz 52 -0.027801 1 Ce dxz
Vector 77 Occ=0.000000D+00 E= 1.168673D+00
MO Center= -4.8D-01, 4.5D-06, -1.0D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.942132 1 Ce gxxyz 113 -0.906188 1 Ce gyyyz
115 -0.809672 1 Ce gyzzz 54 -0.331678 1 Ce dyz
152 -0.163790 2 Cl dyz 146 -0.123189 2 Cl dyz
96 0.103164 1 Ce fxyz 48 0.069117 1 Ce dyz
60 -0.036283 1 Ce dyz
Vector 78 Occ=0.000000D+00 E= 1.169427D+00
MO Center= -4.8D-01, 2.2D-06, 7.2D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.495397 1 Ce gxxzz 105 3.419358 1 Ce gxxyy
116 0.448413 1 Ce gzzzz 112 -0.437354 1 Ce gyyyy
26 0.164149 1 Ce px 53 -0.162325 1 Ce dyy
97 -0.142467 1 Ce fxzz 55 0.136658 1 Ce dzz
153 0.100572 2 Cl dzz 114 0.093092 1 Ce gyyzz
Vector 79 Occ=0.000000D+00 E= 1.241243D+00
MO Center= -5.4D-01, -1.0D-04, -7.0D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.184821 1 Ce dyz 113 -5.790427 1 Ce gyyyz
115 -5.817118 1 Ce gyzzz 106 -5.468717 1 Ce gxxyz
60 1.320890 1 Ce dyz 48 -1.232330 1 Ce dyz
36 -0.577387 1 Ce dyz 42 0.212629 1 Ce dyz
152 -0.027897 2 Cl dyz
Vector 80 Occ=0.000000D+00 E= 1.242759D+00
MO Center= -3.5D-01, 9.7D-05, -2.3D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.001969 1 Ce gxyyz 111 4.992877 1 Ce gxzzz
52 -3.523930 1 Ce dxz 58 -1.093813 1 Ce dxz
28 -0.836612 1 Ce pz 46 0.628587 1 Ce dxz
101 0.504466 1 Ce fzzz 99 0.501678 1 Ce fyyz
150 -0.420565 2 Cl dxz 34 0.280869 1 Ce dxz
Vector 81 Occ=0.000000D+00 E= 1.244109D+00
MO Center= -5.4D-01, -5.7D-05, -1.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -3.647222 1 Ce dzz 53 3.571572 1 Ce dyy
116 2.954215 1 Ce gzzzz 105 -2.883632 1 Ce gxxyy
112 -2.860046 1 Ce gyyyy 107 2.628706 1 Ce gxxzz
61 -0.676524 1 Ce dzz 59 0.642788 1 Ce dyy
47 -0.629224 1 Ce dyy 49 0.619998 1 Ce dzz
Vector 82 Occ=0.000000D+00 E= 1.246171D+00
MO Center= -3.4D-01, 3.2D-05, 6.7D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.932292 1 Ce gxyyy 110 4.932386 1 Ce gxyzz
51 -3.434762 1 Ce dxy 57 -1.068705 1 Ce dxy
27 -0.861760 1 Ce py 45 0.621564 1 Ce dxy
98 0.518910 1 Ce fyyy 100 0.516201 1 Ce fyzz
149 -0.427376 2 Cl dxy 140 0.277683 2 Cl py
Vector 83 Occ=0.000000D+00 E= 1.280584D+00
MO Center= -3.0D-01, 2.6D-05, 3.6D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.988537 1 Ce px 107 -3.557190 1 Ce gxxzz
105 -3.475974 1 Ce gxxyy 95 -2.488662 1 Ce fxyy
97 -2.485329 1 Ce fxzz 114 2.442096 1 Ce gyyzz
122 -2.260686 2 Cl s 50 1.952012 1 Ce dxx
92 -1.683704 1 Ce fxxx 9 1.615541 1 Ce s
Vector 84 Occ=0.000000D+00 E= 1.284289D+00
MO Center= -2.9D-01, 1.9D-06, 1.2D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -6.600320 1 Ce gxxxz 52 6.295987 1 Ce dxz
111 -4.009156 1 Ce gxzzz 109 -3.972312 1 Ce gxyyz
58 1.158913 1 Ce dxz 46 -1.077863 1 Ce dxz
28 -0.735075 1 Ce pz 34 -0.502828 1 Ce dxz
150 -0.396779 2 Cl dxz 99 0.394324 1 Ce fyyz
Vector 85 Occ=0.000000D+00 E= 1.290528D+00
MO Center= -3.0D-01, -1.2D-06, 2.5D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -6.623477 1 Ce gxxxy 51 6.411320 1 Ce dxy
110 -4.222094 1 Ce gxyzz 108 -4.078792 1 Ce gxyyy
57 1.173226 1 Ce dxy 45 -1.111615 1 Ce dxy
27 -0.742421 1 Ce py 33 -0.507792 1 Ce dxy
98 0.400609 1 Ce fyyy 100 0.400962 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.459396D+00
MO Center= 3.4D-01, -6.7D-06, -9.3D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.594572 2 Cl s 26 -5.567993 1 Ce px
95 3.205486 1 Ce fxyy 97 3.198392 1 Ce fxzz
9 3.155187 1 Ce s 102 -2.824786 1 Ce gxxxx
23 -2.689567 1 Ce px 50 2.696026 1 Ce dxx
92 2.571381 1 Ce fxxx 114 2.372568 1 Ce gyyzz
Vector 87 Occ=0.000000D+00 E= 1.645830D+00
MO Center= 1.8D+00, -5.8D-06, -8.5D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.820367 2 Cl s 26 5.038111 1 Ce px
148 -4.152364 2 Cl dxx 151 -3.812315 2 Cl dyy
153 -3.812426 2 Cl dzz 23 3.620534 1 Ce px
95 -3.540775 1 Ce fxyy 97 -3.541650 1 Ce fxzz
92 -2.674929 1 Ce fxxx 82 -2.568173 1 Ce fxxx
Vector 88 Occ=0.000000D+00 E= 1.675284D+00
MO Center= -5.5D-01, 2.0D-06, 3.4D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.141717 1 Ce pz 25 11.188974 1 Ce pz
94 -10.294346 1 Ce fxxz 99 -10.284977 1 Ce fyyz
101 -10.287055 1 Ce fzzz 84 -7.378375 1 Ce fxxz
89 -7.372235 1 Ce fyyz 91 -7.365261 1 Ce fzzz
19 -2.050067 1 Ce pz 74 -1.171794 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.678489D+00
MO Center= -5.5D-01, 3.5D-05, 8.0D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.121987 1 Ce py 24 11.259977 1 Ce py
93 -10.291200 1 Ce fxxy 98 -10.278658 1 Ce fyyy
100 -10.279009 1 Ce fyzz 83 -7.406425 1 Ce fxxy
88 -7.409195 1 Ce fyyy 90 -7.427146 1 Ce fyzz
18 -2.066085 1 Ce py 73 -1.181233 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.746798D+00
MO Center= -6.7D-01, -2.2D-05, -2.1D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.096297 1 Ce px 92 -11.591808 1 Ce fxxx
95 -10.811722 1 Ce fxyy 97 -10.808222 1 Ce fxzz
23 9.499622 1 Ce px 87 -6.808420 1 Ce fxzz
82 -6.754240 1 Ce fxxx 85 -6.776548 1 Ce fxyy
9 3.194826 1 Ce s 122 -2.096040 2 Cl s
Vector 91 Occ=0.000000D+00 E= 1.986574D+00
MO Center= -4.9D-01, -1.2D-05, -2.3D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.928111 1 Ce fxyz 96 -2.247600 1 Ce fxyz
66 -1.731345 1 Ce fxyz 76 -1.666380 1 Ce fxyz
146 0.246733 2 Cl dyz 152 -0.054792 2 Cl dyz
106 0.047560 1 Ce gxxyz
Vector 92 Occ=0.000000D+00 E= 1.991783D+00
MO Center= -4.9D-01, -4.0D-05, -5.1D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.458927 1 Ce fxyy 87 -2.462728 1 Ce fxzz
97 1.337389 1 Ce fxzz 95 -0.903501 1 Ce fxyy
67 0.881959 1 Ce fxzz 77 0.859654 1 Ce fxzz
65 -0.847976 1 Ce fxyy 75 -0.807825 1 Ce fxyy
26 -0.348359 1 Ce px 122 0.151584 2 Cl s
Vector 93 Occ=0.000000D+00 E= 1.992942D+00
MO Center= -5.4D-01, 4.1D-06, 5.0D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.050422 1 Ce fyyz 99 -1.437179 1 Ce fyyz
69 -1.081530 1 Ce fyyz 79 -1.048558 1 Ce fyyz
91 -1.004046 1 Ce fzzz 101 0.416421 1 Ce fzzz
71 0.348469 1 Ce fzzz 81 0.335448 1 Ce fzzz
84 -0.130758 1 Ce fxxz 87 -0.066330 1 Ce fxzz
Vector 94 Occ=0.000000D+00 E= 1.993263D+00
MO Center= -5.4D-01, 3.3D-05, 5.0D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.027358 1 Ce fyzz 100 -1.484175 1 Ce fyzz
70 -1.079538 1 Ce fyzz 80 -1.053525 1 Ce fyzz
88 -1.030837 1 Ce fyyy 98 0.376877 1 Ce fyyy
68 0.346037 1 Ce fyyy 78 0.325415 1 Ce fyyy
83 -0.172199 1 Ce fxxy 27 0.117225 1 Ce py
Vector 95 Occ=0.000000D+00 E= 2.041307D+00
MO Center= -4.2D-01, 6.8D-06, -1.0D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.155823 1 Ce fxxz 94 -1.412473 1 Ce fxxz
64 -1.071238 1 Ce fxxz 74 -1.005024 1 Ce fxxz
91 -0.797064 1 Ce fzzz 101 0.679730 1 Ce fzzz
89 -0.654688 1 Ce fyyz 99 0.618425 1 Ce fyyz
28 -0.569466 1 Ce pz 141 0.365760 2 Cl pz
Vector 96 Occ=0.000000D+00 E= 2.052641D+00
MO Center= -4.2D-01, 1.9D-07, 1.7D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.186697 1 Ce fxxy 93 -1.342710 1 Ce fxxy
63 -1.074570 1 Ce fxxy 73 -1.006586 1 Ce fxxy
88 -0.759312 1 Ce fyyy 98 0.727611 1 Ce fyyy
100 0.657696 1 Ce fyzz 27 -0.644650 1 Ce py
90 -0.601005 1 Ce fyzz 140 0.369190 2 Cl py
Vector 97 Occ=0.000000D+00 E= 2.179768D+00
MO Center= -3.5D-01, 7.1D-06, 1.4D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.400601 1 Ce px 122 -4.565255 2 Cl s
95 -4.018240 1 Ce fxyy 97 -3.964053 1 Ce fxzz
23 -2.096914 1 Ce px 85 2.040229 1 Ce fxyy
56 1.978608 1 Ce dxx 87 1.906101 1 Ce fxzz
82 -1.368015 1 Ce fxxx 139 1.372671 2 Cl px
Vector 98 Occ=0.000000D+00 E= 2.199052D+00
MO Center= 2.0D+00, -3.6D-07, -1.4D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.109344 2 Cl pz 135 1.968216 2 Cl pz
28 -1.399791 1 Ce pz 141 1.226037 2 Cl pz
94 0.986300 1 Ce fxxz 125 -0.778037 2 Cl pz
99 0.688968 1 Ce fyyz 101 0.689732 1 Ce fzzz
132 -0.583397 2 Cl pz 104 0.576781 1 Ce gxxxz
Vector 99 Occ=0.000000D+00 E= 2.199270D+00
MO Center= 2.0D+00, -8.4D-06, -1.9D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.108238 2 Cl py 134 1.966912 2 Cl py
27 -1.393276 1 Ce py 140 1.224418 2 Cl py
93 0.989160 1 Ce fxxy 124 -0.777446 2 Cl py
98 0.683495 1 Ce fyyy 100 0.685239 1 Ce fyzz
103 0.580119 1 Ce gxxxy 131 -0.582761 2 Cl py
Vector 100 Occ=0.000000D+00 E= 2.268045D+00
MO Center= -2.4D-02, 6.6D-07, -5.0D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.737178 1 Ce gxxzz 105 -3.695384 1 Ce gxxyy
8 3.668092 1 Ce s 114 -3.646520 1 Ce gyyzz
9 -2.879711 1 Ce s 55 2.170226 1 Ce dzz
53 2.110658 1 Ce dyy 50 1.944689 1 Ce dxx
49 -1.908063 1 Ce dzz 47 -1.882864 1 Ce dyy
Vector 101 Occ=0.000000D+00 E= 2.307017D+00
MO Center= 1.9D+00, -1.2D-07, 1.6D-07, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.901699 2 Cl dyz 152 -1.223681 2 Cl dyz
86 -0.748924 1 Ce fxyz 96 0.622395 1 Ce fxyz
106 0.520879 1 Ce gxxyz 66 0.227782 1 Ce fxyz
76 0.203933 1 Ce fxyz 113 -0.155418 1 Ce gyyyz
115 -0.155700 1 Ce gyzzz 60 0.115472 1 Ce dyz
Vector 102 Occ=0.000000D+00 E= 2.307087D+00
MO Center= 1.9D+00, -9.0D-08, 1.1D-06, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.951357 2 Cl dyy 147 -0.949797 2 Cl dzz
151 -0.619865 2 Cl dyy 153 0.603619 2 Cl dzz
85 -0.395467 1 Ce fxyy 87 0.363697 1 Ce fxzz
95 0.324547 1 Ce fxyy 97 -0.301893 1 Ce fxzz
107 -0.263719 1 Ce gxxzz 105 0.258233 1 Ce gxxyy
Vector 103 Occ=0.000000D+00 E= 2.471019D+00
MO Center= 1.6D+00, -4.2D-05, -8.0D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.592543 1 Ce px 122 -2.390936 2 Cl s
92 -2.115112 1 Ce fxxx 85 -1.840496 1 Ce fxyy
87 -1.824267 1 Ce fxzz 23 1.800766 1 Ce px
136 -1.668446 2 Cl px 9 -1.550779 1 Ce s
102 -1.277144 1 Ce gxxxx 8 1.269379 1 Ce s
Vector 104 Occ=0.000000D+00 E= 2.474492D+00
MO Center= 1.8D+00, 3.2D-07, 8.2D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.893367 2 Cl dxz 150 -1.637988 2 Cl dxz
104 -1.060130 1 Ce gxxxz 94 -0.840430 1 Ce fxxz
28 -0.825844 1 Ce pz 84 0.722895 1 Ce fxxz
99 0.551855 1 Ce fyyz 101 0.551444 1 Ce fzzz
58 -0.458290 1 Ce dxz 25 0.433960 1 Ce pz
Vector 105 Occ=0.000000D+00 E= 2.475025D+00
MO Center= 1.8D+00, 4.4D-05, 1.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.891560 2 Cl dxy 149 -1.638030 2 Cl dxy
103 -1.064204 1 Ce gxxxy 27 -0.842778 1 Ce py
93 -0.835500 1 Ce fxxy 83 0.746204 1 Ce fxxy
98 0.564398 1 Ce fyyy 100 0.562933 1 Ce fyzz
57 -0.459489 1 Ce dxy 24 0.420321 1 Ce py
Vector 106 Occ=0.000000D+00 E= 2.897764D+00
MO Center= 1.4D+00, 3.0D-06, 3.8D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -3.365194 2 Cl s 26 3.305912 1 Ce px
102 2.803371 1 Ce gxxxx 136 2.369863 2 Cl px
50 -1.991017 1 Ce dxx 95 -1.936425 1 Ce fxyy
97 -1.936356 1 Ce fxzz 121 1.792953 2 Cl s
133 -1.610680 2 Cl px 56 1.552020 1 Ce dxx
Vector 107 Occ=0.000000D+00 E= 3.726133D+00
MO Center= -6.1D-01, 4.7D-04, -2.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.171456 1 Ce pz 84 -14.320505 1 Ce fxxz
89 -14.315205 1 Ce fyyz 91 -14.314676 1 Ce fzzz
28 11.470885 1 Ce pz 22 8.934652 1 Ce pz
94 -7.978549 1 Ce fxxz 99 -7.980154 1 Ce fyyz
101 -7.980260 1 Ce fzzz 19 -5.442065 1 Ce pz
Vector 108 Occ=0.000000D+00 E= 3.734037D+00
MO Center= -5.8D-01, 1.7D-04, 1.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.313878 1 Ce py 83 -14.440924 1 Ce fxxy
88 -14.436495 1 Ce fyyy 90 -14.447022 1 Ce fyzz
27 11.544950 1 Ce py 21 9.067655 1 Ce py
93 -8.026042 1 Ce fxxy 98 -8.030684 1 Ce fyyy
100 -8.027767 1 Ce fyzz 18 -5.498737 1 Ce py
Vector 109 Occ=0.000000D+00 E= 3.734740D+00
MO Center= -5.4D-01, -5.6D-04, -1.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.328856 1 Ce dyz 106 -7.276869 1 Ce gxxyz
113 -7.299377 1 Ce gyyyz 115 -7.302816 1 Ce gyzzz
48 -6.673718 1 Ce dyz 42 1.903734 1 Ce dyz
60 0.757427 1 Ce dyz 24 0.710389 1 Ce py
36 0.575839 1 Ce dyz 83 -0.531308 1 Ce fxxy
Vector 110 Occ=0.000000D+00 E= 3.745232D+00
MO Center= -5.4D-01, -1.8D-04, 4.3D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.196913 1 Ce dzz 53 6.116693 1 Ce dyy
105 -3.683147 1 Ce gxxyy 116 3.665469 1 Ce gzzzz
112 -3.622706 1 Ce gyyyy 107 3.584288 1 Ce gxxzz
49 3.354315 1 Ce dzz 47 -3.321749 1 Ce dyy
43 -0.961378 1 Ce dzz 41 0.947841 1 Ce dyy
Vector 111 Occ=0.000000D+00 E= 3.759188D+00
MO Center= -4.6D-01, 1.0D-04, -2.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.408945 1 Ce dxz 104 -7.468271 1 Ce gxxxz
109 -7.377361 1 Ce gxyyz 111 -7.380735 1 Ce gxzzz
46 -6.653015 1 Ce dxz 25 -2.928750 1 Ce pz
84 2.235867 1 Ce fxxz 89 2.222707 1 Ce fyyz
91 2.220759 1 Ce fzzz 28 -1.911472 1 Ce pz
Vector 112 Occ=0.000000D+00 E= 3.771785D+00
MO Center= -4.0D-01, -2.6D-04, 4.8D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.904409 1 Ce px 82 -14.655015 1 Ce fxxx
85 -14.538733 1 Ce fxyy 87 -14.549835 1 Ce fxzz
26 13.929107 1 Ce px 95 -9.255134 1 Ce fxyy
97 -9.253772 1 Ce fxzz 20 9.042193 1 Ce px
92 -8.785960 1 Ce fxxx 17 -5.524311 1 Ce px
Vector 113 Occ=0.000000D+00 E= 3.777362D+00
MO Center= -4.9D-01, 2.6D-04, 1.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.498840 1 Ce dxy 103 -7.517814 1 Ce gxxxy
108 -7.425490 1 Ce gxyyy 110 -7.430251 1 Ce gxyzz
45 -6.717646 1 Ce dxy 39 1.907372 1 Ce dxy
24 -1.526483 1 Ce py 83 1.191659 1 Ce fxxy
88 1.172124 1 Ce fyyy 90 1.173332 1 Ce fyzz
Vector 114 Occ=0.000000D+00 E= 3.946301D+00
MO Center= -5.4D-01, -1.6D-06, 7.3D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 8.165369 1 Ce dxx 102 -5.609372 1 Ce gxxxx
114 4.541321 1 Ce gyyzz 44 -4.282629 1 Ce dxx
26 4.183366 1 Ce px 53 -4.072378 1 Ce dyy
55 -3.946952 1 Ce dzz 92 -3.272059 1 Ce fxxx
23 3.183629 1 Ce px 85 -2.608529 1 Ce fxyy
Vector 115 Occ=0.000000D+00 E= 4.413599D+00
MO Center= 1.9D+00, -1.4D-07, -2.2D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.764122 2 Cl s 121 7.123249 2 Cl s
151 -4.008221 2 Cl dyy 153 -4.008169 2 Cl dzz
148 -3.930698 2 Cl dxx 120 -3.629929 2 Cl s
142 -3.210416 2 Cl dxx 145 -3.191261 2 Cl dyy
147 -3.191277 2 Cl dzz 26 -2.906146 1 Ce px
Vector 116 Occ=0.000000D+00 E= 6.435689D+00
MO Center= -5.4D-01, -2.7D-06, -1.3D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.828795 1 Ce fxyz 66 -3.819831 1 Ce fxyz
86 -3.562426 1 Ce fxyz 96 1.098137 1 Ce fxyz
152 -0.050998 2 Cl dyz 80 -0.044300 1 Ce fyzz
70 0.028283 1 Ce fyzz
Vector 117 Occ=0.000000D+00 E= 6.440179D+00
MO Center= -5.4D-01, -3.1D-05, 1.2D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.691039 1 Ce fyzz 70 -2.388602 1 Ce fyzz
90 -2.076398 1 Ce fyzz 78 -1.039530 1 Ce fyyy
88 0.804816 1 Ce fyyy 100 0.744928 1 Ce fyzz
68 0.716518 1 Ce fyyy 83 0.373175 1 Ce fxxy
73 -0.312918 1 Ce fxxy 63 0.235832 1 Ce fxxy
Vector 118 Occ=0.000000D+00 E= 6.442274D+00
MO Center= -5.4D-01, 2.8D-05, -3.0D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.146123 1 Ce fxzz 75 -2.659671 1 Ce fxyy
67 -2.027149 1 Ce fxzz 65 1.777983 1 Ce fxyy
85 1.777334 1 Ce fxyy 87 -1.769494 1 Ce fxzz
97 0.752974 1 Ce fxzz 95 -0.340148 1 Ce fxyy
26 -0.300696 1 Ce px 82 0.227406 1 Ce fxxx
Vector 119 Occ=0.000000D+00 E= 6.445032D+00
MO Center= -5.4D-01, -5.4D-06, 2.6D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.674465 1 Ce fyyz 69 -2.414426 1 Ce fyyz
89 -2.263905 1 Ce fyyz 81 -0.977241 1 Ce fzzz
74 -0.773445 1 Ce fxxz 99 0.705178 1 Ce fyyz
71 0.639183 1 Ce fzzz 91 0.567917 1 Ce fzzz
64 0.497296 1 Ce fxxz 84 0.467405 1 Ce fxxz
Vector 120 Occ=0.000000D+00 E= 6.475030D+00
MO Center= -5.4D-01, 6.6D-06, 1.3D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.652691 1 Ce fxxz 64 -2.361805 1 Ce fxxz
84 -2.242050 1 Ce fxxz 81 -1.140191 1 Ce fzzz
91 0.779087 1 Ce fzzz 94 0.772651 1 Ce fxxz
71 0.750830 1 Ce fzzz 101 -0.331477 1 Ce fzzz
28 0.208171 1 Ce pz 89 0.183975 1 Ce fyyz
Vector 121 Occ=0.000000D+00 E= 6.500212D+00
MO Center= -5.4D-01, 8.0D-06, 8.5D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.699902 1 Ce fxxy 63 -2.402700 1 Ce fxxy
83 -2.317585 1 Ce fxxy 78 -1.041007 1 Ce fyyy
93 0.765922 1 Ce fxxy 68 0.676523 1 Ce fyyy
88 0.668882 1 Ce fyyy 80 -0.575000 1 Ce fyzz
90 0.386112 1 Ce fyzz 70 0.370181 1 Ce fyzz
Vector 122 Occ=0.000000D+00 E= 6.567019D+00
MO Center= -5.3D-01, -5.4D-06, -7.5D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.522233 1 Ce fxyy 26 2.382088 1 Ce px
77 -2.029974 1 Ce fxzz 122 -1.923865 2 Cl s
85 1.747466 1 Ce fxyy 95 -1.696376 1 Ce fxyy
65 1.628655 1 Ce fxyy 97 -1.605180 1 Ce fxzz
72 1.570039 1 Ce fxxx 87 1.448909 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.326654D+00
MO Center= -5.3D-01, 3.0D-06, 2.7D-06, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.202203 1 Ce gxxzz 105 -3.180557 1 Ce gxxyy
44 -3.026356 1 Ce dxx 8 3.010604 1 Ce s
114 -2.949153 1 Ce gyyzz 49 -2.865493 1 Ce dzz
47 -2.836913 1 Ce dyy 50 2.576388 1 Ce dxx
5 2.481472 1 Ce s 4 -2.360086 1 Ce s
Vector 124 Occ=0.000000D+00 E= 8.009957D+00
MO Center= -5.4D-01, 7.1D-07, -1.9D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.531502 1 Ce pz 25 17.218074 1 Ce pz
84 -15.631680 1 Ce fxxz 89 -15.621764 1 Ce fyyz
91 -15.622180 1 Ce fzzz 19 -11.905934 1 Ce pz
28 7.527116 1 Ce pz 74 -6.658115 1 Ce fxxz
79 -6.675588 1 Ce fyyz 81 -6.675208 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 8.024422D+00
MO Center= -5.4D-01, -2.1D-05, 3.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.517348 1 Ce py 24 17.183471 1 Ce py
83 -15.600524 1 Ce fxxy 88 -15.593728 1 Ce fyyy
90 -15.612005 1 Ce fyzz 18 -11.891955 1 Ce py
27 7.510313 1 Ce py 73 -6.665727 1 Ce fxxy
78 -6.678727 1 Ce fyyy 80 -6.650218 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.045529D+00
MO Center= -5.3D-01, 1.8D-05, 1.4D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.716751 1 Ce px 23 17.313205 1 Ce px
82 -16.041105 1 Ce fxxx 85 -15.957087 1 Ce fxyy
87 -15.977765 1 Ce fxzz 17 -12.100841 1 Ce px
26 9.348867 1 Ce px 75 -6.771249 1 Ce fxyy
77 -6.738960 1 Ce fxzz 72 -6.699785 1 Ce fxxx
Vector 127 Occ=0.000000D+00 E= 1.056239D+01
MO Center= -5.4D-01, -1.4D-05, -1.4D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.495181 1 Ce dyz 48 -7.276172 1 Ce dyz
42 7.036078 1 Ce dyz 106 -4.703158 1 Ce gxxyz
113 -4.707340 1 Ce gyyyz 115 -4.707791 1 Ce gyzzz
36 -3.507507 1 Ce dyz 60 0.400617 1 Ce dyz
52 -0.043174 1 Ce dxz 51 -0.040871 1 Ce dxy
Vector 128 Occ=0.000000D+00 E= 1.057283D+01
MO Center= -5.4D-01, 1.3D-05, 2.3D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.679073 1 Ce dxz 46 -7.359051 1 Ce dxz
40 7.065604 1 Ce dxz 104 -4.867105 1 Ce gxxxz
109 -4.834534 1 Ce gxyyz 111 -4.834914 1 Ce gxzzz
34 -3.511147 1 Ce dxz 58 0.470085 1 Ce dxz
22 -0.090275 1 Ce pz 28 -0.089312 1 Ce pz
Vector 129 Occ=0.000000D+00 E= 1.058064D+01
MO Center= -5.4D-01, -4.2D-06, -2.0D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.276237 1 Ce dzz 53 4.208005 1 Ce dyy
49 3.656377 1 Ce dzz 47 -3.613257 1 Ce dyy
43 -3.539917 1 Ce dzz 41 3.493767 1 Ce dyy
105 -2.381184 1 Ce gxxyy 116 2.368004 1 Ce gzzzz
112 -2.333017 1 Ce gyyyy 107 2.316071 1 Ce gxxzz
Vector 130 Occ=0.000000D+00 E= 1.060064D+01
MO Center= -5.4D-01, 4.7D-06, 1.1D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.663429 1 Ce dxy 45 -7.350487 1 Ce dxy
39 7.063458 1 Ce dxy 103 -4.857608 1 Ce gxxxy
108 -4.825288 1 Ce gxyyy 110 -4.825553 1 Ce gxyzz
33 -3.511950 1 Ce dxy 57 0.468957 1 Ce dxy
27 -0.082316 1 Ce py 21 -0.078173 1 Ce py
Vector 131 Occ=0.000000D+00 E= 1.071793D+01
MO Center= -5.4D-01, -9.4D-07, -6.1D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.644338 1 Ce dxx 44 -4.630048 1 Ce dxx
38 4.193496 1 Ce dxx 102 -3.456328 1 Ce gxxxx
114 3.007971 1 Ce gyyzz 53 -2.841616 1 Ce dyy
55 -2.722502 1 Ce dzz 47 2.168348 1 Ce dyy
41 -2.105256 1 Ce dyy 32 -2.064488 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.426392D+01
MO Center= 2.0D+00, -9.4D-10, -2.1D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.901235 2 Cl s 122 4.252707 2 Cl s
119 -3.152345 2 Cl s 142 -2.539819 2 Cl dxx
145 -2.534371 2 Cl dyy 147 -2.534370 2 Cl dzz
151 -1.825600 2 Cl dyy 153 -1.825603 2 Cl dzz
148 -1.805367 2 Cl dxx 120 1.421809 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.695677D+01
MO Center= -5.4D-01, -1.8D-08, -2.6D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.447575 1 Ce pz 74 -16.225860 1 Ce fxxz
79 -16.224072 1 Ce fyyz 81 -16.223454 1 Ce fzzz
25 12.341211 1 Ce pz 84 -12.270868 1 Ce fxxz
89 -12.272125 1 Ce fyyz 91 -12.272603 1 Ce fzzz
19 10.007406 1 Ce pz 16 8.632918 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.698106D+01
MO Center= -5.4D-01, -3.8D-06, -9.1D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.438787 1 Ce py 73 -16.223353 1 Ce fxxy
78 -16.221328 1 Ce fyyy 80 -16.220312 1 Ce fyzz
24 12.331897 1 Ce py 83 -12.263290 1 Ce fxxy
88 -12.264691 1 Ce fyyy 90 -12.265283 1 Ce fyzz
18 10.011464 1 Ce py 15 8.632312 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.700755D+01
MO Center= -5.4D-01, 3.7D-06, 2.6D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.728020 1 Ce px 72 -16.321130 1 Ce fxxx
75 -16.334236 1 Ce fxyy 77 -16.332965 1 Ce fxzz
82 -12.612685 1 Ce fxxx 85 -12.583197 1 Ce fxyy
87 -12.583941 1 Ce fxzz 23 12.474065 1 Ce px
17 9.860305 1 Ce px 14 8.657594 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.468456D+01
MO Center= -5.3D-01, -4.8D-08, -4.7D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.975570 1 Ce s 4 -24.665465 1 Ce s
32 -12.810472 1 Ce dxx 35 -12.789904 1 Ce dyy
37 -12.790222 1 Ce dzz 3 12.287689 1 Ce s
2 -4.673051 1 Ce s 6 4.468228 1 Ce s
7 2.729558 1 Ce s 44 -2.126231 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.583041D+01
MO Center= 2.0D+00, -1.6D-09, 8.8D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.441681 2 Cl py 124 3.406339 2 Cl py
134 -2.416717 2 Cl py 137 1.259251 2 Cl py
140 -0.606700 2 Cl py 27 0.480133 1 Ce py
93 -0.299571 1 Ce fxxy 131 0.295018 2 Cl py
98 -0.232186 1 Ce fyyy 100 -0.232181 1 Ce fyzz
Vector 138 Occ=0.000000D+00 E= 2.583049D+01
MO Center= 2.0D+00, 3.2D-11, 5.2D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.441681 2 Cl pz 125 3.406337 2 Cl pz
135 -2.416711 2 Cl pz 138 1.259243 2 Cl pz
141 -0.606694 2 Cl pz 28 0.480137 1 Ce pz
94 -0.299593 1 Ce fxxz 132 0.295011 2 Cl pz
99 -0.232185 1 Ce fyyz 101 -0.232198 1 Ce fzzz
Vector 139 Occ=0.000000D+00 E= 2.685867D+01
MO Center= 2.0D+00, 1.2D-08, 1.6D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.532285 2 Cl px 126 3.534820 2 Cl px
133 -2.693626 2 Cl px 136 1.757724 2 Cl px
5 -1.167177 1 Ce s 102 0.977256 1 Ce gxxxx
50 -0.912116 1 Ce dxx 4 0.864647 1 Ce s
121 0.592047 2 Cl s 26 0.545846 1 Ce px
Vector 140 Occ=0.000000D+00 E= 6.307946D+01
MO Center= -5.4D-01, 4.6D-10, -5.4D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.780075 1 Ce pz 16 7.735973 1 Ce pz
19 7.665733 1 Ce pz 74 -7.209048 1 Ce fxxz
79 -7.209188 1 Ce fyyz 81 -7.209114 1 Ce fzzz
25 4.543695 1 Ce pz 84 -4.484413 1 Ce fxxz
89 -4.484054 1 Ce fyyz 91 -4.484103 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.309574D+01
MO Center= -5.4D-01, -8.3D-07, -3.2D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.781807 1 Ce py 15 7.730408 1 Ce py
18 7.670969 1 Ce py 73 -7.212296 1 Ce fxxy
78 -7.212407 1 Ce fyyy 80 -7.212330 1 Ce fyzz
24 4.543769 1 Ce py 83 -4.484725 1 Ce fxxy
88 -4.484383 1 Ce fyyy 90 -4.484442 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.310827D+01
MO Center= -5.4D-01, 7.9D-07, 5.0D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.899944 1 Ce px 14 7.758690 1 Ce px
17 7.628821 1 Ce px 72 -7.260705 1 Ce fxxx
75 -7.265226 1 Ce fxyy 77 -7.265120 1 Ce fxzz
82 -4.620528 1 Ce fxxx 23 4.596077 1 Ce px
85 -4.610179 1 Ce fxyy 87 -4.610256 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.712517D+01
MO Center= -5.4D-01, 3.5D-08, 3.3D-08, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.321813 1 Ce s 4 -33.985168 1 Ce s
3 24.286133 1 Ce s 32 -12.945311 1 Ce dxx
35 -12.937344 1 Ce dyy 37 -12.937342 1 Ce dzz
2 -11.017949 1 Ce s 6 3.099461 1 Ce s
7 2.638702 1 Ce s 8 -2.283131 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.339980D+02
MO Center= -5.4D-01, 1.5D-08, 1.5D-08, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.969465 1 Ce s 5 9.590775 1 Ce s
4 -9.225788 1 Ce s 2 -6.664920 1 Ce s
32 -2.879731 1 Ce dxx 35 -2.878420 1 Ce dyy
37 -2.878407 1 Ce dzz 1 1.211827 1 Ce s
8 -0.838938 1 Ce s 7 0.454166 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.665024D+02
MO Center= -5.4D-01, 1.5D-07, 5.9D-11, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.789695 1 Ce py 63 25.915414 1 Ce fxxy
68 25.915411 1 Ce fyyy 70 25.915274 1 Ce fyzz
18 -21.863712 1 Ce py 73 15.386816 1 Ce fxxy
78 15.386968 1 Ce fyyy 80 15.387087 1 Ce fyzz
21 -10.447973 1 Ce py 83 4.042820 1 Ce fxxy
Vector 146 Occ=0.000000D+00 E= 1.665189D+02
MO Center= -5.4D-01, -1.8D-11, -2.0D-07, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.788089 1 Ce pz 64 25.914843 1 Ce fxxz
69 25.914813 1 Ce fyyz 71 25.914817 1 Ce fzzz
19 -21.865080 1 Ce pz 74 15.388375 1 Ce fxxz
79 15.388545 1 Ce fyyz 81 15.388548 1 Ce fzzz
22 -10.450084 1 Ce pz 84 4.043937 1 Ce fxxz
Vector 147 Occ=0.000000D+00 E= 1.665301D+02
MO Center= -5.4D-01, -1.5D-07, 1.9D-07, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.777311 1 Ce px 62 25.917137 1 Ce fxxx
65 25.916320 1 Ce fxyy 67 25.916210 1 Ce fxzz
17 -21.846271 1 Ce px 72 15.421491 1 Ce fxxx
75 15.424584 1 Ce fxyy 77 15.424686 1 Ce fxzz
20 -10.523617 1 Ce px 82 4.127214 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.212671D+02
MO Center= 2.0D+00, 1.9D-11, 5.2D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978341 2 Cl s 119 -1.762663 2 Cl s
117 -1.555302 2 Cl s 121 1.117584 2 Cl s
122 0.973312 2 Cl s 120 0.788135 2 Cl s
142 -0.610490 2 Cl dxx 145 -0.609517 2 Cl dyy
147 -0.609517 2 Cl dzz 151 -0.414075 2 Cl dyy
Vector 149 Occ=0.000000D+00 E= 2.545672D+02
MO Center= -5.4D-01, -5.9D-09, -7.3D-09, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.307376 1 Ce s 3 22.810812 1 Ce s
4 -21.704134 1 Ce s 2 -12.502501 1 Ce s
32 -7.252687 1 Ce dxx 35 -7.248660 1 Ce dyy
37 -7.248643 1 Ce dzz 8 -1.767412 1 Ce s
7 1.258309 1 Ce s 50 0.997028 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.632466D+02
MO Center= -5.4D-01, -7.3D-10, -7.9D-10, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.767043 1 Ce s 5 19.080496 1 Ce s
4 -18.170813 1 Ce s 2 -17.884554 1 Ce s
32 -5.686182 1 Ce dxx 35 -5.683039 1 Ce dyy
37 -5.683053 1 Ce dzz 1 1.916253 1 Ce s
8 -1.740911 1 Ce s 50 0.918452 1 Ce dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 9 8 14
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.801
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 12 11 10 15 16 17 18 19 20
overlap 1.000 0.801 1.000 1.000 1.000 0.992 1.000 1.000 0.992 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 41 42 23 24 25 26 27 28
overlap 0.999 0.998 0.956 0.911 0.996 0.999 0.996 0.993 0.970 0.997
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 30 31 32 37 34 38 35 39 40
overlap 0.994 0.978 0.984 0.980 0.999 0.942 0.762 0.722 0.964 0.736
alpha 41 42 43 44 45 46 47 48 49 50
beta 33 36 45 43 44 46 47 48 49 51
overlap 0.769 0.987 0.960 0.998 0.993 0.995 0.995 0.999 0.997 0.998
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 55 53 54 56 57 59 58 62
overlap 0.992 0.998 0.928 0.990 0.971 0.999 0.999 0.954 0.970 0.945
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 61 63 64 65 66 67 68 70 69
overlap 1.000 0.995 1.000 0.998 0.996 1.000 0.999 0.995 0.993 0.998
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 75 78 77 79 81
overlap 1.000 1.000 0.991 1.000 1.000 1.000 0.992 0.999 0.999 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 83 84 85 86 87 88 89 90
overlap 0.996 0.999 0.997 0.994 0.999 1.000 1.000 1.000 1.000 0.999
alpha 91 92 93 94 95 96 97 98 99 100
beta 93 94 92 91 96 95 97 98 99 100
overlap 0.985 1.000 0.999 1.000 0.999 0.986 0.999 1.000 1.000 0.999
alpha 101 102 103 104 105 106 107 108 109 110
beta 102 101 103 104 105 106 110 107 108 109
overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.936 0.939
alpha 111 112 113 114 115 116 117 118 119 120
beta 113 111 112 114 115 119 121 116 118 117
overlap 0.998 0.999 0.999 0.999 1.000 0.888 0.966 1.000 0.999 0.965
alpha 121 122 123 124 125 126 127 128 129 130
beta 120 122 123 124 125 126 129 127 128 130
overlap 0.888 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 137 139 140
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 146 145 147 148 149 150
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha
beta
overlap
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
center of mass
--------------
x = -0.05850421 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 641.141051448933 0.000000000000
0.000000000000 0.000000000000 641.141051448933
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -24.000000 -22.000000 47.000000
1 1 0 0 -3.080101 -17.161861 -19.558978 33.640739
1 0 1 0 0.000096 0.000118 -0.000022 0.000000
1 0 0 1 0.000141 0.000162 -0.000022 0.000000
2 2 0 0 -29.280895 -152.874237 -149.162586 272.755928
2 1 1 0 -0.000081 -0.000196 0.000115 0.000000
2 1 0 1 -0.000466 -0.000651 0.000186 0.000000
2 0 2 0 -25.780811 -13.607674 -12.173137 0.000000
2 0 1 1 -0.000422 -0.000489 0.000067 0.000000
2 0 0 2 -25.505590 -13.289159 -12.216431 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 46
Alpha electrons : 24
Beta electrons : 22
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
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.
--- ---------- --------- --------- ---------
Ce 1.85 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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=m06-2x formula=Ce1Cl1 charge=1 mult=3
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -1.015781 0.000000 0.000000 -0.000008 -0.000002 -0.000003
2 Cl 3.771422 0.000000 0.000000 0.000008 0.000002 0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 3.15 |
----------------------------------------
| WALL | 0.02 | 3.66 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -934.90338541 7.7D-07 0.00001 0.00001 0.00010 0.00017 302.6
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 2.53328 0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -934.90338541 7.7D-07 0.00001 0.00001 0.00010 0.00017 302.6
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 2.53328 0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ce 58.0000 -0.53752825 0.00000000 0.00000000
2 Cl 17.0000 1.99575065 0.00000000 0.00000000
Atomic Mass
-----------
Ce 139.905300
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 205.9657808712
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.1988676468 0.0000000000 0.0000000000
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.53328 -0.13420
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 Ce | 4.78720 | 2.53328
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 274.3s wall: 300.6s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
MetaGGA xc detected
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 46
Alpha electrons : 24
Beta electrons : 22
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
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.
--- ---------- --------- --------- ---------
Ce 1.85 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89655E-08
Largest S eigenvalue : 9.87016E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.90D-08 1.44D-06 9.87D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Time after variat. SCF: 304.8
Time prior to 1st pass: 304.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62215260
Stack Space remaining (MW): 62.26 62257884
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -934.9033854098 -1.04D+03 2.45D-06 1.12D-08 307.2
1.07D-07 1.24D-08
d= 0,ls=0.0,diis 2 -934.9033854154 -5.60D-09 2.42D-06 1.09D-08 309.6
6.36D-08 1.23D-08
Total DFT energy = -934.903385415377
One electron energy = -1656.972826543310
Coulomb energy = 673.929541800403
Exchange-Corr. energy = -58.394125261032
Nuclear repulsion energy = 106.534024588562
Numeric. integr. density = 45.999999301957
Total iterative time = 4.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027703D+02
MO Center= 2.0D+00, -1.9D-11, -4.0D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653968 2 Cl s 117 0.411439 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.138989D+01
MO Center= -5.4D-01, -1.4D-07, -2.5D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.109620 1 Ce s 4 1.032925 1 Ce s
3 -0.592510 1 Ce s 2 0.212423 1 Ce s
6 -0.208858 1 Ce s 7 -0.120291 1 Ce s
8 0.056849 1 Ce s 43 -0.038718 1 Ce dzz
38 -0.038159 1 Ce dxx 41 -0.036844 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.913604D+00
MO Center= 2.0D+00, -8.6D-09, -2.4D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.616002 2 Cl s 119 0.498229 2 Cl s
118 -0.327485 2 Cl s 117 -0.121962 2 Cl s
121 0.025118 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.319955D+00
MO Center= -5.4D-01, -2.2D-08, -4.8D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.633549 1 Ce pz 13 0.315458 1 Ce pz
19 -0.155690 1 Ce pz
Vector 5 Occ=1.000000D+00 E=-8.317524D+00
MO Center= -5.4D-01, -8.3D-07, 4.5D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.635475 1 Ce px 11 0.315667 1 Ce px
17 -0.153404 1 Ce px
Vector 6 Occ=1.000000D+00 E=-8.305557D+00
MO Center= -5.4D-01, 8.3D-07, 2.5D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.637141 1 Ce py 12 0.315842 1 Ce py
18 -0.150597 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.634553D+00
MO Center= 2.0D+00, -1.6D-08, 6.9D-10, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238770 2 Cl px 126 0.335739 2 Cl px
133 0.045055 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.634007D+00
MO Center= 2.0D+00, -5.2D-10, 1.7D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238689 2 Cl pz 128 0.335655 2 Cl pz
135 0.045415 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.633936D+00
MO Center= 2.0D+00, 2.3D-08, -1.4D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238688 2 Cl py 127 0.335654 2 Cl py
134 0.045415 2 Cl py
Vector 10 Occ=1.000000D+00 E=-4.449693D+00
MO Center= -5.4D-01, 6.5D-08, -3.4D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.556823 1 Ce dzz 43 0.390524 1 Ce dzz
35 -0.312577 1 Ce dyy 32 -0.236268 1 Ce dxx
41 -0.222108 1 Ce dyy 38 -0.169184 1 Ce dxx
49 0.156900 1 Ce dzz 47 -0.092182 1 Ce dyy
44 -0.068767 1 Ce dxx
Vector 11 Occ=1.000000D+00 E=-4.439260D+00
MO Center= -5.4D-01, -4.1D-06, -1.1D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.962382 1 Ce dxy 39 0.677282 1 Ce dxy
45 0.278719 1 Ce dxy
Vector 12 Occ=1.000000D+00 E=-4.437560D+00
MO Center= -5.4D-01, 3.8D-06, 1.5D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.503224 1 Ce dxx 35 -0.456953 1 Ce dyy
38 0.354007 1 Ce dxx 41 -0.321958 1 Ce dyy
44 0.143164 1 Ce dxx 47 -0.132084 1 Ce dyy
37 -0.043277 1 Ce dzz 43 -0.031511 1 Ce dzz
Vector 13 Occ=1.000000D+00 E=-4.428007D+00
MO Center= -5.4D-01, 1.3D-06, 4.0D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963825 1 Ce dyz 42 0.679450 1 Ce dyz
48 0.271766 1 Ce dyz
Vector 14 Occ=1.000000D+00 E=-4.424114D+00
MO Center= -5.4D-01, -1.1D-06, -5.6D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.965220 1 Ce dxz 40 0.681063 1 Ce dxz
46 0.267382 1 Ce dxz
Vector 15 Occ=1.000000D+00 E=-1.814412D+00
MO Center= -5.4D-01, 8.4D-06, 9.0D-06, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.768000 1 Ce s 4 -0.566998 1 Ce s
8 -0.371605 1 Ce s 3 0.293413 1 Ce s
49 -0.191006 1 Ce dzz 44 -0.189734 1 Ce dxx
47 -0.190054 1 Ce dyy 55 -0.175544 1 Ce dzz
50 -0.164159 1 Ce dxx 53 -0.163126 1 Ce dyy
Vector 16 Occ=1.000000D+00 E=-1.113217D+00
MO Center= -5.1D-02, 7.4D-06, 1.6D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.557121 1 Ce px 20 0.404623 1 Ce px
14 0.332175 1 Ce px 121 0.277077 2 Cl s
120 -0.164278 2 Cl s 11 0.130267 1 Ce px
122 0.095220 2 Cl s 26 0.090951 1 Ce px
119 -0.085800 2 Cl s 136 -0.055211 2 Cl px
Vector 17 Occ=1.000000D+00 E=-1.088349D+00
MO Center= -5.4D-01, 5.0D-06, -1.4D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.645267 1 Ce pz 22 0.469184 1 Ce pz
16 0.381637 1 Ce pz 13 0.149545 1 Ce pz
28 0.075968 1 Ce pz 101 0.045708 1 Ce fzzz
99 0.042014 1 Ce fyyz 19 -0.039119 1 Ce pz
94 0.037832 1 Ce fxxz 74 -0.034763 1 Ce fxxz
Vector 18 Occ=1.000000D+00 E=-1.081429D+00
MO Center= -5.4D-01, -6.0D-06, 3.2D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.641682 1 Ce py 21 0.454219 1 Ce py
15 0.382257 1 Ce py 12 0.150095 1 Ce py
27 0.074418 1 Ce py 93 0.046410 1 Ce fxxy
98 0.046337 1 Ce fyyy 100 0.045386 1 Ce fyzz
18 -0.033292 1 Ce py 80 -0.032236 1 Ce fyzz
Vector 19 Occ=1.000000D+00 E=-9.799019D-01
MO Center= 1.5D+00, -2.0D-07, 2.1D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.608835 2 Cl s 120 -0.364605 2 Cl s
23 -0.325622 1 Ce px 122 0.283676 2 Cl s
20 -0.223642 1 Ce px 119 -0.189959 2 Cl s
14 -0.185036 1 Ce px 118 0.096601 2 Cl s
11 -0.072530 1 Ce px 148 0.068621 2 Cl dxx
Vector 20 Occ=1.000000D+00 E=-5.240093D-01
MO Center= 1.7D+00, -2.3D-05, -4.1D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.525294 2 Cl px 123 -0.327517 2 Cl px
139 0.284066 2 Cl px 133 0.245766 2 Cl px
23 0.167306 1 Ce px 26 -0.133922 1 Ce px
56 -0.133158 1 Ce dxx 95 0.124033 1 Ce fxyy
97 0.120079 1 Ce fxzz 9 -0.117660 1 Ce s
Vector 21 Occ=1.000000D+00 E=-5.118684D-01
MO Center= 1.8D+00, 3.3D-06, 1.7D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.538549 2 Cl pz 141 0.358588 2 Cl pz
125 -0.327062 2 Cl pz 135 0.242346 2 Cl pz
58 0.140072 1 Ce dxz 52 0.114507 1 Ce dxz
94 0.089523 1 Ce fxxz 25 -0.083349 1 Ce pz
128 -0.081886 2 Cl pz 64 0.065271 1 Ce fxxz
Vector 22 Occ=1.000000D+00 E=-5.117217D-01
MO Center= 1.8D+00, 1.1D-05, 7.8D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.537791 2 Cl py 140 0.358871 2 Cl py
124 -0.326713 2 Cl py 134 0.242119 2 Cl py
57 0.132738 1 Ce dxy 63 0.116339 1 Ce fxxy
51 0.101463 1 Ce dxy 93 0.101644 1 Ce fxxy
73 0.085308 1 Ce fxxy 24 -0.083303 1 Ce py
Vector 23 Occ=1.000000D+00 E=-4.119846D-01
MO Center= -5.5D-01, -1.2D-04, 1.6D-04, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.949188 1 Ce fyyz 79 0.661876 1 Ce fyyz
64 0.591263 1 Ce fxxz 89 0.566760 1 Ce fyyz
71 -0.514191 1 Ce fzzz 74 0.409075 1 Ce fxxz
81 -0.361258 1 Ce fzzz 84 0.348457 1 Ce fxxz
99 0.308331 1 Ce fyyz 91 -0.306779 1 Ce fzzz
Vector 24 Occ=1.000000D+00 E=-3.981932D-01
MO Center= -6.7D-01, 5.1D-05, -2.5D-04, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.201354 1 Ce fxxy 73 0.845729 1 Ce fxxy
83 0.719068 1 Ce fxxy 93 0.400755 1 Ce fxxy
68 -0.381697 1 Ce fyyy 78 -0.269989 1 Ce fyyy
51 -0.246231 1 Ce dxy 88 -0.231246 1 Ce fyyy
57 -0.219284 1 Ce dxy 98 -0.129690 1 Ce fyyy
Vector 25 Occ=0.000000D+00 E=-2.255906D-01
MO Center= -9.2D-01, 1.0D-04, 7.9D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.420207 1 Ce s 26 -0.365208 1 Ce px
56 -0.360584 1 Ce dxx 50 -0.311936 1 Ce dxx
8 -0.277404 1 Ce s 10 0.268145 1 Ce s
129 -0.231152 2 Cl s 5 0.212971 1 Ce s
122 0.205138 2 Cl s 95 0.193570 1 Ce fxyy
Vector 26 Occ=0.000000D+00 E=-1.864217D-01
MO Center= -5.5D-01, 3.1D-04, 4.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.112385 1 Ce dyz 54 0.951808 1 Ce dyz
36 -0.256027 1 Ce dyz 42 -0.159352 1 Ce dyz
48 0.124533 1 Ce dyz 115 -0.121392 1 Ce gyzzz
106 -0.117386 1 Ce gxxyz 113 -0.116290 1 Ce gyyyz
96 -0.053748 1 Ce fxyz 66 -0.029881 1 Ce fxyz
Vector 27 Occ=0.000000D+00 E=-1.859850D-01
MO Center= -5.5D-01, 1.7D-04, 7.2D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.568634 1 Ce dzz 59 0.531755 1 Ce dyy
55 -0.479977 1 Ce dzz 53 0.456402 1 Ce dyy
37 0.129383 1 Ce dzz 35 -0.127485 1 Ce dyy
43 0.080276 1 Ce dzz 41 -0.077333 1 Ce dyy
107 0.069038 1 Ce gxxzz 49 -0.065522 1 Ce dzz
Vector 28 Occ=0.000000D+00 E=-1.758073D-01
MO Center= -1.0D+00, -2.2D-04, -7.4D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.953499 1 Ce dxz 52 0.770299 1 Ce dxz
31 -0.526807 1 Ce pz 28 -0.371565 1 Ce pz
99 0.234103 1 Ce fyyz 34 -0.213533 1 Ce dxz
141 -0.209227 2 Cl pz 101 0.179365 1 Ce fzzz
132 0.163665 2 Cl pz 94 0.156639 1 Ce fxxz
Vector 29 Occ=0.000000D+00 E=-1.705667D-01
MO Center= -9.4D-01, -4.7D-04, -1.5D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.878525 1 Ce dxy 51 0.685308 1 Ce dxy
30 -0.595957 1 Ce py 63 0.264186 1 Ce fxxy
27 -0.223573 1 Ce py 83 0.214887 1 Ce fxxy
33 -0.199165 1 Ce dxy 140 -0.198806 2 Cl py
73 0.194298 1 Ce fxxy 93 0.180380 1 Ce fxxy
Vector 30 Occ=0.000000D+00 E=-1.659131D-01
MO Center= -1.7D+00, 6.3D-05, 2.5D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.107237 1 Ce px 9 0.924932 1 Ce s
129 -0.883566 2 Cl s 122 0.580814 2 Cl s
56 -0.505910 1 Ce dxx 50 -0.350450 1 Ce dxx
130 0.232497 2 Cl px 139 -0.183585 2 Cl px
23 -0.172345 1 Ce px 26 0.157877 1 Ce px
Vector 31 Occ=0.000000D+00 E=-1.350071D-01
MO Center= -2.5D-01, 8.3D-05, 8.4D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.957049 1 Ce pz 58 0.572430 1 Ce dxz
52 0.466954 1 Ce dxz 28 0.273262 1 Ce pz
141 -0.222579 2 Cl pz 94 -0.207464 1 Ce fxxz
25 -0.196393 1 Ce pz 138 -0.148465 2 Cl pz
34 -0.138975 1 Ce dxz 101 -0.132580 1 Ce fzzz
Vector 32 Occ=0.000000D+00 E=-1.314813D-01
MO Center= -1.6D-01, 3.0D-04, 6.9D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.960275 1 Ce py 57 0.631673 1 Ce dxy
51 0.484933 1 Ce dxy 140 -0.233288 2 Cl py
63 0.178770 1 Ce fxxy 137 -0.161618 2 Cl py
33 -0.146155 1 Ce dxy 24 -0.127900 1 Ce py
73 0.121596 1 Ce fxxy 39 -0.100523 1 Ce dxy
Vector 33 Occ=0.000000D+00 E=-8.090849D-02
MO Center= 7.9D-01, -6.0D-05, 3.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.092220 1 Ce s 10 -2.040180 1 Ce s
29 -1.154032 1 Ce px 129 0.778248 2 Cl s
56 -0.764201 1 Ce dxx 122 0.459564 2 Cl s
50 -0.407947 1 Ce dxx 130 -0.283856 2 Cl px
26 0.265727 1 Ce px 97 -0.239645 1 Ce fxzz
Vector 34 Occ=0.000000D+00 E=-6.531927D-02
MO Center= -1.7D+00, 7.1D-05, -1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.543059 1 Ce s 10 -2.238395 1 Ce s
26 -1.159960 1 Ce px 59 -0.984674 1 Ce dyy
61 -0.970803 1 Ce dzz 29 0.919897 1 Ce px
122 -0.787665 2 Cl s 97 0.665034 1 Ce fxzz
95 0.618920 1 Ce fxyy 8 -0.539555 1 Ce s
Vector 35 Occ=0.000000D+00 E=-2.488705D-02
MO Center= -5.2D-01, -1.4D-04, -1.3D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.776893 1 Ce fxyz 76 1.288865 1 Ce fxyz
96 1.237454 1 Ce fxyz 86 1.222384 1 Ce fxyz
152 0.051864 2 Cl dyz 60 0.042384 1 Ce dyz
106 -0.033484 1 Ce gxxyz
Vector 36 Occ=0.000000D+00 E=-2.423908D-02
MO Center= 4.0D-01, -3.6D-04, 7.0D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.023709 1 Ce s 129 -2.270982 2 Cl s
130 1.711190 2 Cl px 26 -1.629199 1 Ce px
29 1.337898 1 Ce px 122 1.151668 2 Cl s
92 0.847625 1 Ce fxxx 67 -0.751601 1 Ce fxzz
56 -0.623172 1 Ce dxx 95 0.587306 1 Ce fxyy
Vector 37 Occ=0.000000D+00 E=-2.211897D-02
MO Center= 6.8D-02, 1.2D-04, -8.3D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.897344 1 Ce fxxz 132 -0.762255 2 Cl pz
69 -0.670309 1 Ce fyyz 74 0.635737 1 Ce fxxz
84 0.599877 1 Ce fxxz 99 -0.552131 1 Ce fyyz
79 -0.492279 1 Ce fyyz 94 0.494278 1 Ce fxxz
89 -0.488210 1 Ce fyyz 31 0.305671 1 Ce pz
Vector 38 Occ=0.000000D+00 E=-1.251874D-02
MO Center= 7.9D-01, -5.7D-03, -2.4D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.277040 2 Cl py 70 0.813723 1 Ce fyzz
100 0.688310 1 Ce fyzz 90 0.607377 1 Ce fyzz
80 0.576770 1 Ce fyzz 140 -0.538061 2 Cl py
30 -0.473507 1 Ce py 27 -0.249210 1 Ce py
68 -0.217578 1 Ce fyyy 63 -0.163029 1 Ce fxxy
Vector 39 Occ=0.000000D+00 E=-1.194200D-02
MO Center= -3.5D-01, 6.5D-03, -6.6D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.303703 1 Ce s 65 -0.978312 1 Ce fxyy
129 -0.860716 2 Cl s 67 0.702366 1 Ce fxzz
130 0.699730 2 Cl px 75 -0.694039 1 Ce fxyy
85 -0.679175 1 Ce fxyy 97 0.674048 1 Ce fxzz
95 -0.525198 1 Ce fxyy 122 0.525702 2 Cl s
Vector 40 Occ=0.000000D+00 E=-9.935763D-03
MO Center= 9.5D-01, -7.0D-04, 4.4D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.356697 2 Cl py 70 -0.778236 1 Ce fyzz
140 -0.592037 2 Cl py 80 -0.531841 1 Ce fyzz
90 -0.488262 1 Ce fyzz 30 -0.459568 1 Ce py
27 -0.453716 1 Ce py 98 0.351174 1 Ce fyyy
100 -0.341681 1 Ce fyzz 93 0.320858 1 Ce fxxy
Vector 41 Occ=0.000000D+00 E=-8.956590D-03
MO Center= 1.7D+00, -1.2D-06, 1.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.688893 2 Cl pz 141 -0.756381 2 Cl pz
28 -0.666083 1 Ce pz 94 0.603010 1 Ce fxxz
31 -0.551328 1 Ce pz 64 0.449692 1 Ce fxxz
84 0.370513 1 Ce fxxz 74 0.337198 1 Ce fxxz
69 -0.328576 1 Ce fyyz 101 0.279356 1 Ce fzzz
Vector 42 Occ=0.000000D+00 E=-1.343665D-03
MO Center= 1.4D+00, -4.9D-05, -9.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.262589 1 Ce s 129 -4.186770 2 Cl s
29 2.154654 1 Ce px 122 1.852014 2 Cl s
59 -1.013293 1 Ce dyy 61 -1.007079 1 Ce dzz
26 -0.820017 1 Ce px 139 0.780711 2 Cl px
10 0.650851 1 Ce s 92 0.486211 1 Ce fxxx
Vector 43 Occ=0.000000D+00 E= 4.177068D-02
MO Center= 1.4D+00, 1.7D-04, 4.4D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.939493 2 Cl s 122 -2.611454 2 Cl s
130 -2.545143 2 Cl px 9 -2.262055 1 Ce s
26 -1.764268 1 Ce px 29 -1.251100 1 Ce px
92 0.893007 1 Ce fxxx 10 -0.798923 1 Ce s
139 0.608440 2 Cl px 97 0.537040 1 Ce fxzz
Vector 44 Occ=0.000000D+00 E= 5.631770D-02
MO Center= -7.6D-01, 1.3D-05, 1.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.697102 1 Ce pz 94 -4.449416 1 Ce fxxz
99 -4.454891 1 Ce fyyz 101 -4.454987 1 Ce fzzz
25 -2.768386 1 Ce pz 31 -1.547586 1 Ce pz
84 -0.652983 1 Ce fxxz 91 -0.639888 1 Ce fzzz
89 -0.635139 1 Ce fyyz 132 0.413353 2 Cl pz
Vector 45 Occ=0.000000D+00 E= 5.687157D-02
MO Center= -7.2D-01, 3.5D-05, 4.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.690957 1 Ce py 98 -4.459504 1 Ce fyyy
100 -4.456632 1 Ce fyzz 93 -4.427017 1 Ce fxxy
24 -2.753134 1 Ce py 30 -1.509057 1 Ce py
90 -0.666594 1 Ce fyzz 83 -0.663008 1 Ce fxxy
88 -0.646097 1 Ce fyyy 131 0.374638 2 Cl py
Vector 46 Occ=0.000000D+00 E= 8.475732D-02
MO Center= -1.1D+00, 9.7D-06, 5.2D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.378806 1 Ce s 56 -5.190421 1 Ce dxx
59 -4.939416 1 Ce dyy 61 -4.943803 1 Ce dzz
10 -3.824770 1 Ce s 26 2.081488 1 Ce px
8 -1.732015 1 Ce s 129 -1.273155 2 Cl s
130 1.263915 2 Cl px 50 -1.120243 1 Ce dxx
Vector 47 Occ=0.000000D+00 E= 1.420181D-01
MO Center= 4.3D-01, -3.1D-05, -8.2D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.893254 1 Ce px 92 -5.247425 1 Ce fxxx
95 -5.186190 1 Ce fxyy 97 -5.171148 1 Ce fxzz
23 -3.472145 1 Ce px 129 -1.295182 2 Cl s
139 1.106059 2 Cl px 56 1.012483 1 Ce dxx
87 -0.719587 1 Ce fxzz 85 -0.712496 1 Ce fxyy
Vector 48 Occ=0.000000D+00 E= 1.848170D-01
MO Center= -4.8D-01, -4.4D-05, -2.0D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.057936 1 Ce dyz 113 -1.264244 1 Ce gyyyz
115 -1.262015 1 Ce gyzzz 106 -1.203226 1 Ce gxxyz
48 -0.652711 1 Ce dyz 42 0.333039 1 Ce dyz
36 0.250683 1 Ce dyz 54 -0.145363 1 Ce dyz
152 0.143693 2 Cl dyz 66 -0.059988 1 Ce fxyz
Vector 49 Occ=0.000000D+00 E= 1.898269D-01
MO Center= -4.8D-01, -3.3D-05, 1.3D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.090691 1 Ce dzz 59 -0.971745 1 Ce dyy
116 -0.648465 1 Ce gzzzz 112 0.627462 1 Ce gyyyy
107 -0.610294 1 Ce gxxzz 105 0.588715 1 Ce gxxyy
49 -0.327780 1 Ce dzz 47 0.324166 1 Ce dyy
9 -0.174806 1 Ce s 43 0.168025 1 Ce dzz
Vector 50 Occ=0.000000D+00 E= 2.362573D-01
MO Center= -3.9D-01, 3.3D-05, 3.3D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.502010 1 Ce dxz 111 -1.246847 1 Ce gxzzz
109 -1.239528 1 Ce gxyyz 104 -1.182344 1 Ce gxxxz
46 -0.633368 1 Ce dxz 28 -0.629552 1 Ce pz
31 0.408580 1 Ce pz 141 -0.389830 2 Cl pz
132 -0.378545 2 Cl pz 101 0.342392 1 Ce fzzz
Vector 51 Occ=0.000000D+00 E= 2.468555D-01
MO Center= -4.3D-01, 1.7D-04, 9.7D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.493649 1 Ce dxy 110 -1.230691 1 Ce gxyzz
108 -1.214076 1 Ce gxyyy 103 -1.152086 1 Ce gxxxy
45 -0.617523 1 Ce dxy 27 -0.537493 1 Ce py
140 -0.397294 2 Cl py 30 0.394677 1 Ce py
131 -0.363066 2 Cl py 39 0.313510 1 Ce dxy
Vector 52 Occ=0.000000D+00 E= 2.894983D-01
MO Center= -6.9D-01, 2.4D-04, -2.2D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.126119 1 Ce px 9 6.252308 1 Ce s
129 -4.383229 2 Cl s 23 -3.472270 1 Ce px
122 -3.071489 2 Cl s 95 -2.675392 1 Ce fxyy
92 -2.643897 1 Ce fxxx 97 -2.645603 1 Ce fxzz
56 2.140183 1 Ce dxx 29 1.940214 1 Ce px
Vector 53 Occ=0.000000D+00 E= 3.328546D-01
MO Center= 8.8D-01, 3.2D-02, -6.6D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.717455 1 Ce fxxy 27 -2.242837 1 Ce py
149 -0.917854 2 Cl dxy 100 0.838571 1 Ce fyzz
98 0.672499 1 Ce fyyy 140 -0.552384 2 Cl py
131 0.468968 2 Cl py 122 0.463497 2 Cl s
63 -0.439784 1 Ce fxxy 9 0.409576 1 Ce s
Vector 54 Occ=0.000000D+00 E= 3.330666D-01
MO Center= 2.4D+00, -3.2D-02, 9.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.375541 2 Cl s 9 3.033455 1 Ce s
139 -2.800002 2 Cl px 130 2.176594 2 Cl px
92 -1.652572 1 Ce fxxx 26 1.568032 1 Ce px
129 -1.525532 2 Cl s 56 -1.222772 1 Ce dxx
121 -1.089267 2 Cl s 95 -0.768900 1 Ce fxyy
Vector 55 Occ=0.000000D+00 E= 3.457057D-01
MO Center= 9.6D-01, -1.1D-04, -1.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.426735 1 Ce fxxz 28 -1.970585 1 Ce pz
99 1.091613 1 Ce fyyz 150 -0.946012 2 Cl dxz
141 -0.738129 2 Cl pz 132 0.615094 2 Cl pz
64 -0.504954 1 Ce fxxz 101 0.482005 1 Ce fzzz
104 0.363847 1 Ce gxxxz 58 -0.330048 1 Ce dxz
Vector 56 Occ=0.000000D+00 E= 3.597098D-01
MO Center= 9.1D-01, 1.2D-04, 2.7D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.308527 1 Ce fxyz 152 1.145755 2 Cl dyz
66 -0.802584 1 Ce fxyz 86 -0.729306 1 Ce fxyz
76 -0.430557 1 Ce fxyz 106 0.422041 1 Ce gxxyz
60 -0.340166 1 Ce dyz 146 0.244458 2 Cl dyz
113 0.137541 1 Ce gyyyz 115 0.134247 1 Ce gyzzz
Vector 57 Occ=0.000000D+00 E= 3.608466D-01
MO Center= 9.4D-01, 6.8D-05, -2.0D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.164634 1 Ce fxyy 97 -1.101079 1 Ce fxzz
153 -0.591459 2 Cl dzz 151 0.564376 2 Cl dyy
65 -0.416483 1 Ce fxyy 67 0.395946 1 Ce fxzz
87 0.369954 1 Ce fxzz 85 -0.367789 1 Ce fxyy
107 -0.237160 1 Ce gxxzz 75 -0.219960 1 Ce fxyy
Vector 58 Occ=0.000000D+00 E= 3.818967D-01
MO Center= 1.9D+00, -3.4D-05, -2.0D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.228620 2 Cl py 131 -1.419999 2 Cl py
27 -1.116278 1 Ce py 137 -1.100362 2 Cl py
93 0.741419 1 Ce fxxy 24 0.425179 1 Ce py
30 0.419601 1 Ce py 103 -0.343952 1 Ce gxxxy
100 0.331259 1 Ce fyzz 98 0.258649 1 Ce fyyy
Vector 59 Occ=0.000000D+00 E= 3.827963D-01
MO Center= 1.7D+00, -9.8D-05, 8.2D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.160144 2 Cl pz 132 -1.356072 2 Cl pz
28 -1.166024 1 Ce pz 138 -1.072466 2 Cl pz
94 0.846273 1 Ce fxxz 99 0.738493 1 Ce fyyz
25 0.441160 1 Ce pz 31 0.403098 1 Ce pz
104 -0.283158 1 Ce gxxxz 64 -0.216309 1 Ce fxxz
Vector 60 Occ=0.000000D+00 E= 4.118794D-01
MO Center= -4.4D-01, 9.7D-05, 1.7D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.028491 1 Ce fyyz 101 -1.112618 1 Ce fzzz
28 0.842318 1 Ce pz 69 -0.646413 1 Ce fyyz
94 -0.603580 1 Ce fxxz 89 -0.567415 1 Ce fyyz
79 -0.342559 1 Ce fyyz 141 -0.321282 2 Cl pz
150 0.227359 2 Cl dxz 64 0.188604 1 Ce fxxz
Vector 61 Occ=0.000000D+00 E= 4.284443D-01
MO Center= 2.0D+00, -2.8D-05, -4.5D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.682919 2 Cl s 129 -4.396021 2 Cl s
121 -3.586958 2 Cl s 26 2.915090 1 Ce px
148 -2.627517 2 Cl dxx 151 -2.073632 2 Cl dyy
153 -2.079471 2 Cl dzz 95 -1.472952 1 Ce fxyy
97 -1.473939 1 Ce fxzz 9 1.378715 1 Ce s
Vector 62 Occ=0.000000D+00 E= 4.397844D-01
MO Center= -5.4D-01, -2.7D-05, -8.9D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.214639 1 Ce fyzz 98 -0.968252 1 Ce fyyy
70 -0.759097 1 Ce fyzz 90 -0.657552 1 Ce fyzz
80 -0.394106 1 Ce fyzz 27 0.363726 1 Ce py
68 0.234673 1 Ce fyyy 93 -0.209198 1 Ce fxxy
88 0.182881 1 Ce fyyy 78 0.122519 1 Ce fyyy
Vector 63 Occ=0.000000D+00 E= 4.884155D-01
MO Center= 4.3D-01, -4.4D-05, 4.8D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.172929 1 Ce fxyz 152 -1.029279 2 Cl dyz
66 -0.906569 1 Ce fxyz 86 -0.730924 1 Ce fxyz
76 -0.481592 1 Ce fxyz 106 -0.465535 1 Ce gxxyz
146 -0.241798 2 Cl dyz 60 0.226346 1 Ce dyz
48 -0.032475 1 Ce dyz
Vector 64 Occ=0.000000D+00 E= 4.905428D-01
MO Center= 4.0D-01, 2.7D-05, -8.5D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.837619 1 Ce fxyy 97 -1.351656 1 Ce fxzz
151 -0.555210 2 Cl dyy 26 -0.518249 1 Ce px
67 0.467466 1 Ce fxzz 65 -0.464220 1 Ce fxyy
153 0.460917 2 Cl dzz 87 0.428743 1 Ce fxzz
85 -0.320644 1 Ce fxyy 92 0.268283 1 Ce fxxx
Vector 65 Occ=0.000000D+00 E= 5.521767D-01
MO Center= 5.3D-01, 6.8D-05, -3.7D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.488112 1 Ce s 26 -8.146474 1 Ce px
122 6.236108 2 Cl s 92 3.786750 1 Ce fxxx
97 3.314213 1 Ce fxzz 95 3.230851 1 Ce fxyy
56 -3.201729 1 Ce dxx 59 -2.873004 1 Ce dyy
61 -2.859263 1 Ce dzz 121 -2.384005 2 Cl s
Vector 66 Occ=0.000000D+00 E= 5.684041D-01
MO Center= -5.6D-01, 4.7D-06, 8.8D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.940935 1 Ce pz 99 -9.633158 1 Ce fyyz
101 -9.596182 1 Ce fzzz 94 -9.363428 1 Ce fxxz
84 -1.992800 1 Ce fxxz 91 -1.971101 1 Ce fzzz
89 -1.958337 1 Ce fyyz 25 -1.839660 1 Ce pz
22 1.217379 1 Ce pz 31 -0.938798 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 5.717217D-01
MO Center= -5.6D-01, -3.6D-05, 2.3D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.949915 1 Ce py 100 -9.649891 1 Ce fyzz
98 -9.596715 1 Ce fyyy 93 -9.391546 1 Ce fxxy
83 -2.001472 1 Ce fxxy 88 -1.991890 1 Ce fyyy
90 -1.966217 1 Ce fyzz 24 -1.812602 1 Ce py
21 1.218356 1 Ce py 30 -0.938373 1 Ce py
Vector 68 Occ=0.000000D+00 E= 5.903893D-01
MO Center= -1.3D+00, 1.6D-04, -2.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.178697 1 Ce px 9 8.445181 1 Ce s
92 -7.583484 1 Ce fxxx 97 -7.044909 1 Ce fxzz
95 -6.943914 1 Ce fxyy 59 -2.730506 1 Ce dyy
61 -2.715647 1 Ce dzz 56 -2.526400 1 Ce dxx
85 -1.614440 1 Ce fxyy 87 -1.581628 1 Ce fxzz
Vector 69 Occ=0.000000D+00 E= 6.437929D-01
MO Center= 5.1D-01, -2.8D-04, -3.3D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.660537 1 Ce fxxy 27 1.579560 1 Ce py
149 1.297432 2 Cl dxy 100 -1.164302 1 Ce fyzz
98 -1.116690 1 Ce fyyy 57 1.060438 1 Ce dxy
103 -1.016572 1 Ce gxxxy 140 -0.933248 2 Cl py
24 -0.677738 1 Ce py 51 0.423223 1 Ce dxy
Vector 70 Occ=0.000000D+00 E= 6.530658D-01
MO Center= 4.2D-01, 5.9D-06, -3.6D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.844671 1 Ce fxxz 28 1.325876 1 Ce pz
150 1.263483 2 Cl dxz 99 -1.102683 1 Ce fyyz
58 1.019013 1 Ce dxz 104 -0.997613 1 Ce gxxxz
101 -0.980482 1 Ce fzzz 141 -0.910708 2 Cl pz
25 -0.616555 1 Ce pz 64 -0.464166 1 Ce fxxz
Vector 71 Occ=0.000000D+00 E= 6.911087D-01
MO Center= 1.3D-01, 1.1D-04, 2.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 19.603953 1 Ce px 95 -10.528410 1 Ce fxyy
97 -10.537802 1 Ce fxzz 92 -8.089167 1 Ce fxxx
23 -4.622322 1 Ce px 122 -3.437181 2 Cl s
56 2.724084 1 Ce dxx 129 -1.523504 2 Cl s
82 -1.142652 1 Ce fxxx 121 0.952805 2 Cl s
Vector 72 Occ=0.000000D+00 E= 8.543323D-01
MO Center= 6.2D-01, 8.4D-06, 2.7D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.356835 2 Cl s 23 2.950101 1 Ce px
121 -2.946220 2 Cl s 139 -2.748121 2 Cl px
56 -2.395268 1 Ce dxx 26 -2.201854 1 Ce px
151 -2.045817 2 Cl dyy 153 -2.044696 2 Cl dzz
92 -1.790778 1 Ce fxxx 85 -1.189849 1 Ce fxyy
Vector 73 Occ=0.000000D+00 E= 1.151191D+00
MO Center= -5.4D-01, -5.1D-06, -1.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.278231 1 Ce gyyzz 116 -0.906029 1 Ce gzzzz
112 -0.673402 1 Ce gyyyy 105 -0.434931 1 Ce gxxyy
107 0.408686 1 Ce gxxzz 8 -0.331360 1 Ce s
55 0.215115 1 Ce dzz 7 -0.172861 1 Ce s
26 -0.138578 1 Ce px 53 0.115514 1 Ce dyy
Vector 74 Occ=0.000000D+00 E= 1.151333D+00
MO Center= -5.4D-01, -2.8D-06, -1.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 3.118566 1 Ce gyyyz 115 -2.794235 1 Ce gyzzz
106 0.234543 1 Ce gxxyz 54 -0.210600 1 Ce dyz
60 -0.041457 1 Ce dyz 48 0.026680 1 Ce dyz
Vector 75 Occ=0.000000D+00 E= 1.153071D+00
MO Center= -5.3D-01, 1.2D-05, 2.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.267061 1 Ce gxyyz 111 -2.098204 1 Ce gxzzz
104 0.070799 1 Ce gxxxz 52 -0.030063 1 Ce dxz
89 -0.026548 1 Ce fyyz
Vector 76 Occ=0.000000D+00 E= 1.156595D+00
MO Center= -5.3D-01, 2.1D-05, 3.5D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.296916 1 Ce gxyzz 108 -2.069115 1 Ce gxyyy
100 0.031404 1 Ce fyzz 27 -0.031229 1 Ce py
103 -0.026848 1 Ce gxxxy
Vector 77 Occ=0.000000D+00 E= 1.165884D+00
MO Center= -4.8D-01, -3.3D-05, -4.2D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.460198 1 Ce gxxyy 107 -3.468045 1 Ce gxxzz
114 0.594774 1 Ce gyyzz 112 -0.505590 1 Ce gyyyy
116 0.290711 1 Ce gzzzz 55 0.215642 1 Ce dzz
53 -0.177663 1 Ce dyy 153 0.084326 2 Cl dzz
151 -0.079195 2 Cl dyy 95 0.073976 1 Ce fxyy
Vector 78 Occ=0.000000D+00 E= 1.166532D+00
MO Center= -4.8D-01, -2.5D-05, -2.2D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.126936 1 Ce gxxyz 113 -0.691348 1 Ce gyyyz
115 -0.622212 1 Ce gyzzz 54 -0.576212 1 Ce dyz
152 -0.164016 2 Cl dyz 146 -0.122892 2 Cl dyz
96 0.118904 1 Ce fxyz 48 0.108551 1 Ce dyz
60 -0.085607 1 Ce dyz 36 0.042644 1 Ce dyz
Vector 79 Occ=0.000000D+00 E= 1.230596D+00
MO Center= -5.4D-01, -2.9D-05, -4.0D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.098487 1 Ce dyz 115 -5.901475 1 Ce gyzzz
113 -5.717979 1 Ce gyyyz 106 -5.200155 1 Ce gxxyz
60 1.329658 1 Ce dyz 48 -1.206760 1 Ce dyz
36 -0.571384 1 Ce dyz 42 0.207376 1 Ce dyz
152 -0.033737 2 Cl dyz
Vector 80 Occ=0.000000D+00 E= 1.234494D+00
MO Center= -5.4D-01, -1.5D-05, 1.2D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.562211 1 Ce dyy 55 -3.561125 1 Ce dzz
112 -2.908731 1 Ce gyyyy 116 2.880165 1 Ce gzzzz
105 -2.707437 1 Ce gxxyy 107 2.712596 1 Ce gxxzz
59 0.670929 1 Ce dyy 61 -0.660275 1 Ce dzz
49 0.612566 1 Ce dzz 47 -0.600701 1 Ce dyy
Vector 81 Occ=0.000000D+00 E= 1.241237D+00
MO Center= -3.9D-01, 4.6D-05, -3.5D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.391611 1 Ce gxyyz 111 5.315160 1 Ce gxzzz
52 -4.052023 1 Ce dxz 58 -1.201930 1 Ce dxz
104 0.732745 1 Ce gxxxz 46 0.717509 1 Ce dxz
28 -0.690409 1 Ce pz 99 0.433240 1 Ce fyyz
101 0.416623 1 Ce fzzz 150 -0.379487 2 Cl dxz
Vector 82 Occ=0.000000D+00 E= 1.242771D+00
MO Center= -3.3D-01, 1.7D-05, 4.3D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.806342 1 Ce gxyyy 110 4.735085 1 Ce gxyzz
51 -3.182287 1 Ce dxy 57 -1.041798 1 Ce dxy
27 -0.695505 1 Ce py 45 0.575536 1 Ce dxy
149 -0.437121 2 Cl dxy 100 0.424738 1 Ce fyzz
98 0.411920 1 Ce fyyy 140 0.278589 2 Cl py
Vector 83 Occ=0.000000D+00 E= 1.275031D+00
MO Center= -3.1D-01, 1.4D-04, 4.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.912223 1 Ce px 105 -3.524054 1 Ce gxxyy
107 -3.528673 1 Ce gxxzz 114 2.524616 1 Ce gyyzz
95 -2.452653 1 Ce fxyy 97 -2.439612 1 Ce fxzz
122 -2.071174 2 Cl s 50 1.951763 1 Ce dxx
9 1.672823 1 Ce s 92 -1.670296 1 Ce fxxx
Vector 84 Occ=0.000000D+00 E= 1.275157D+00
MO Center= -2.5D-01, 6.9D-06, -4.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.542274 1 Ce gxxxz 52 -5.897176 1 Ce dxz
111 3.542478 1 Ce gxzzz 109 3.435365 1 Ce gxyyz
58 -1.069960 1 Ce dxz 46 1.000287 1 Ce dxz
28 0.814155 1 Ce pz 34 0.468624 1 Ce dxz
99 -0.436659 1 Ce fyyz 101 -0.438679 1 Ce fzzz
Vector 85 Occ=0.000000D+00 E= 1.283904D+00
MO Center= -3.1D-01, -1.2D-04, 1.4D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -6.580096 1 Ce gxxxy 51 6.400340 1 Ce dxy
110 -4.243661 1 Ce gxyzz 108 -4.219495 1 Ce gxyyy
57 1.238620 1 Ce dxy 45 -1.082965 1 Ce dxy
27 -0.919623 1 Ce py 33 -0.514305 1 Ce dxy
98 0.506704 1 Ce fyyy 100 0.503716 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.453301D+00
MO Center= 3.3D-01, -1.0D-05, -1.9D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.512237 2 Cl s 26 -5.489490 1 Ce px
9 3.164750 1 Ce s 95 3.141273 1 Ce fxyy
97 3.135381 1 Ce fxzz 102 -2.833176 1 Ce gxxxx
50 2.667488 1 Ce dxx 23 -2.615303 1 Ce px
92 2.520055 1 Ce fxxx 114 2.340037 1 Ce gyyzz
Vector 87 Occ=0.000000D+00 E= 1.646718D+00
MO Center= 1.8D+00, -4.7D-06, -7.9D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.944773 2 Cl s 26 4.503821 1 Ce px
148 -4.199644 2 Cl dxx 151 -3.849644 2 Cl dyy
153 -3.849913 2 Cl dzz 23 3.344419 1 Ce px
95 -3.233256 1 Ce fxyy 97 -3.223482 1 Ce fxzz
82 -2.358624 1 Ce fxxx 92 -2.350533 1 Ce fxxx
Vector 88 Occ=0.000000D+00 E= 1.687037D+00
MO Center= -5.5D-01, -6.7D-07, 7.3D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.117154 1 Ce pz 25 11.213086 1 Ce pz
94 -10.285099 1 Ce fxxz 99 -10.282056 1 Ce fyyz
101 -10.285265 1 Ce fzzz 84 -7.382939 1 Ce fxxz
89 -7.375961 1 Ce fyyz 91 -7.372151 1 Ce fzzz
19 -2.078679 1 Ce pz 74 -1.160253 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.690418D+00
MO Center= -5.5D-01, -2.2D-06, -3.6D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.049598 1 Ce py 24 11.148165 1 Ce py
93 -10.260700 1 Ce fxxy 98 -10.242820 1 Ce fyyy
100 -10.228764 1 Ce fyzz 90 -7.342301 1 Ce fyzz
83 -7.295385 1 Ce fxxy 88 -7.323269 1 Ce fyyy
18 -2.056445 1 Ce py 73 -1.164886 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.754341D+00
MO Center= -7.0D-01, -3.6D-06, 2.6D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.273689 1 Ce px 92 -11.680507 1 Ce fxxx
95 -10.946069 1 Ce fxyy 97 -10.915665 1 Ce fxzz
23 9.558990 1 Ce px 87 -6.865354 1 Ce fxzz
82 -6.800325 1 Ce fxxx 85 -6.795609 1 Ce fxyy
9 3.192026 1 Ce s 17 -1.886046 1 Ce px
Vector 91 Occ=0.000000D+00 E= 1.958678D+00
MO Center= -5.4D-01, -5.2D-06, -3.3D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.938539 1 Ce fyyz 99 -1.341346 1 Ce fyyz
91 -1.126744 1 Ce fzzz 69 -0.987999 1 Ce fyyz
79 -0.942828 1 Ce fyyz 101 0.566368 1 Ce fzzz
84 0.416287 1 Ce fxxz 71 0.368553 1 Ce fzzz
81 0.348039 1 Ce fzzz 94 -0.208003 1 Ce fxxz
Vector 92 Occ=0.000000D+00 E= 1.961421D+00
MO Center= -5.4D-01, -2.3D-07, -8.6D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.017326 1 Ce fyzz 100 -1.467583 1 Ce fyzz
70 -1.079192 1 Ce fyzz 88 -1.040662 1 Ce fyyy
80 -1.022810 1 Ce fyzz 98 0.422154 1 Ce fyyy
68 0.348459 1 Ce fyyy 78 0.322564 1 Ce fyyy
83 -0.110723 1 Ce fxxy 27 0.068999 1 Ce py
Vector 93 Occ=0.000000D+00 E= 1.964358D+00
MO Center= -5.0D-01, -1.4D-05, -2.2D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.540126 1 Ce fxyy 87 -2.388371 1 Ce fxzz
97 1.302234 1 Ce fxzz 95 -0.977702 1 Ce fxyy
65 -0.868059 1 Ce fxyy 67 0.869524 1 Ce fxzz
77 0.827491 1 Ce fxzz 75 -0.804255 1 Ce fxyy
26 -0.273403 1 Ce px 92 0.153244 1 Ce fxxx
Vector 94 Occ=0.000000D+00 E= 1.974540D+00
MO Center= -4.9D-01, -1.3D-05, -2.3D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.934339 1 Ce fxyz 96 -2.279721 1 Ce fxyz
66 -1.727773 1 Ce fxyz 76 -1.644886 1 Ce fxyz
146 0.238309 2 Cl dyz 106 0.076348 1 Ce gxxyz
152 -0.048325 2 Cl dyz
Vector 95 Occ=0.000000D+00 E= 2.021276D+00
MO Center= -4.4D-01, 1.8D-05, -1.5D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.239737 1 Ce fxxy 93 -1.365656 1 Ce fxxy
63 -1.029983 1 Ce fxxy 73 -0.946831 1 Ce fxxy
98 0.792098 1 Ce fyyy 88 -0.745989 1 Ce fyyy
100 0.741495 1 Ce fyzz 27 -0.735747 1 Ce py
90 -0.643394 1 Ce fyzz 108 0.391787 1 Ce gxyyy
Vector 96 Occ=0.000000D+00 E= 2.025058D+00
MO Center= -4.3D-01, 6.7D-06, 3.7D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.152804 1 Ce fxxz 94 -1.413830 1 Ce fxxz
89 -1.137285 1 Ce fyyz 64 -1.053389 1 Ce fxxz
74 -0.975779 1 Ce fxxz 99 0.864909 1 Ce fyyz
101 0.630103 1 Ce fzzz 91 -0.621800 1 Ce fzzz
28 -0.602016 1 Ce pz 69 0.414296 1 Ce fyyz
Vector 97 Occ=0.000000D+00 E= 2.151188D+00
MO Center= -3.5D-01, -2.0D-05, -8.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.373332 1 Ce px 122 -4.625042 2 Cl s
95 -3.998835 1 Ce fxyy 97 -3.991311 1 Ce fxzz
23 -2.144360 1 Ce px 85 2.013856 1 Ce fxyy
87 1.998773 1 Ce fxzz 56 1.952655 1 Ce dxx
139 1.386781 2 Cl px 82 -1.352583 1 Ce fxxx
Vector 98 Occ=0.000000D+00 E= 2.199299D+00
MO Center= 2.0D+00, -1.3D-06, -7.7D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.110667 2 Cl pz 135 1.969901 2 Cl pz
28 -1.398286 1 Ce pz 141 1.228018 2 Cl pz
94 0.975948 1 Ce fxxz 125 -0.778823 2 Cl pz
99 0.688955 1 Ce fyyz 101 0.691023 1 Ce fzzz
132 -0.584104 2 Cl pz 104 0.573471 1 Ce gxxxz
Vector 99 Occ=0.000000D+00 E= 2.199458D+00
MO Center= 2.0D+00, -1.5D-06, 1.1D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.110787 2 Cl py 134 1.970082 2 Cl py
27 -1.388208 1 Ce py 140 1.228177 2 Cl py
93 0.968781 1 Ce fxxy 124 -0.778908 2 Cl py
98 0.683449 1 Ce fyyy 100 0.686570 1 Ce fyzz
131 -0.584003 2 Cl py 103 0.569252 1 Ce gxxxy
Vector 100 Occ=0.000000D+00 E= 2.277759D+00
MO Center= -7.4D-03, 8.6D-06, 2.9D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.721994 1 Ce gxxyy 107 -3.687781 1 Ce gxxzz
8 3.641229 1 Ce s 114 -3.601735 1 Ce gyyzz
9 -2.888668 1 Ce s 53 2.140018 1 Ce dyy
55 2.096285 1 Ce dzz 50 1.912104 1 Ce dxx
47 -1.869044 1 Ce dyy 49 -1.853709 1 Ce dzz
Vector 101 Occ=0.000000D+00 E= 2.307296D+00
MO Center= 1.9D+00, 8.6D-07, 2.5D-06, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.952436 2 Cl dyy 147 -0.951412 2 Cl dzz
151 -0.615412 2 Cl dyy 153 0.608601 2 Cl dzz
85 -0.359749 1 Ce fxyy 87 0.343730 1 Ce fxzz
97 -0.318238 1 Ce fxzz 95 0.287905 1 Ce fxyy
107 -0.287337 1 Ce gxxzz 105 0.229471 1 Ce gxxyy
Vector 102 Occ=0.000000D+00 E= 2.307512D+00
MO Center= 1.9D+00, 6.9D-07, 2.6D-08, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.902823 2 Cl dyz 152 -1.223818 2 Cl dyz
86 -0.726765 1 Ce fxyz 96 0.616544 1 Ce fxyz
106 0.516516 1 Ce gxxyz 66 0.219835 1 Ce fxyz
76 0.193800 1 Ce fxyz 113 -0.156890 1 Ce gyyyz
115 -0.156267 1 Ce gyzzz 60 0.115685 1 Ce dyz
Vector 103 Occ=0.000000D+00 E= 2.471894D+00
MO Center= 1.6D+00, -1.8D-04, -1.9D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.736800 1 Ce px 122 -2.470518 2 Cl s
92 -2.147468 1 Ce fxxx 85 -1.770609 1 Ce fxyy
87 -1.763077 1 Ce fxzz 23 1.734579 1 Ce px
136 -1.651876 2 Cl px 9 -1.624488 1 Ce s
8 1.335784 1 Ce s 102 -1.299986 1 Ce gxxxx
Vector 104 Occ=0.000000D+00 E= 2.474627D+00
MO Center= 1.8D+00, 2.4D-07, 1.9D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.895970 2 Cl dxz 150 -1.637780 2 Cl dxz
104 -1.051887 1 Ce gxxxz 28 -0.843847 1 Ce pz
94 -0.820535 1 Ce fxxz 84 0.718569 1 Ce fxxz
99 0.563841 1 Ce fyyz 101 0.560955 1 Ce fzzz
58 -0.457533 1 Ce dxz 25 0.411651 1 Ce pz
Vector 105 Occ=0.000000D+00 E= 2.474925D+00
MO Center= 1.8D+00, 1.8D-04, 9.7D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.895844 2 Cl dxy 149 -1.637919 2 Cl dxy
103 -1.041424 1 Ce gxxxy 27 -0.857474 1 Ce py
93 -0.813873 1 Ce fxxy 83 0.725832 1 Ce fxxy
98 0.571159 1 Ce fyyy 100 0.568617 1 Ce fyzz
57 -0.459558 1 Ce dxy 24 0.403681 1 Ce py
Vector 106 Occ=0.000000D+00 E= 2.898618D+00
MO Center= 1.4D+00, 7.1D-07, -5.3D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -3.364542 2 Cl s 26 3.313206 1 Ce px
102 2.805818 1 Ce gxxxx 136 2.371314 2 Cl px
50 -1.992493 1 Ce dxx 95 -1.946135 1 Ce fxyy
97 -1.943542 1 Ce fxzz 121 1.790002 2 Cl s
133 -1.611135 2 Cl px 56 1.545089 1 Ce dxx
Vector 107 Occ=0.000000D+00 E= 3.751201D+00
MO Center= -5.4D-01, -2.7D-04, 1.6D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.196379 1 Ce dzz 53 6.123716 1 Ce dyy
116 3.673397 1 Ce gzzzz 105 -3.645463 1 Ce gxxyy
107 3.624934 1 Ce gxxzz 112 -3.628170 1 Ce gyyyy
49 3.340066 1 Ce dzz 47 -3.300248 1 Ce dyy
43 -0.937974 1 Ce dzz 41 0.926689 1 Ce dyy
Vector 108 Occ=0.000000D+00 E= 3.756766D+00
MO Center= -5.9D-01, -1.1D-03, -1.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.115661 1 Ce pz 84 -14.242259 1 Ce fxxz
89 -14.242140 1 Ce fyyz 91 -14.245378 1 Ce fzzz
28 11.463724 1 Ce pz 22 8.752077 1 Ce pz
94 -7.976008 1 Ce fxxz 99 -7.975951 1 Ce fyyz
101 -7.975139 1 Ce fzzz 19 -5.331282 1 Ce pz
Vector 109 Occ=0.000000D+00 E= 3.760503D+00
MO Center= -6.0D-01, 1.1D-04, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 18.172697 1 Ce py 83 -13.537748 1 Ce fxxy
88 -13.530057 1 Ce fyyy 90 -13.524575 1 Ce fyzz
27 10.904746 1 Ce py 21 8.283797 1 Ce py
93 -7.584846 1 Ce fxxy 98 -7.589374 1 Ce fyyy
100 -7.589768 1 Ce fyzz 18 -5.069295 1 Ce py
Vector 110 Occ=0.000000D+00 E= 3.760688D+00
MO Center= -5.4D-01, 1.3D-03, 1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 11.756977 1 Ce dyz 106 -6.944416 1 Ce gxxyz
113 -6.969268 1 Ce gyyyz 115 -6.964332 1 Ce gyzzz
48 -6.337726 1 Ce dyz 24 -5.729682 1 Ce py
83 4.268652 1 Ce fxxy 88 4.266135 1 Ce fyyy
90 4.264412 1 Ce fyzz 27 -3.438992 1 Ce py
Vector 111 Occ=0.000000D+00 E= 3.783183D+00
MO Center= -4.7D-01, -7.5D-04, -3.5D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.411738 1 Ce dxy 103 -7.480247 1 Ce gxxxy
108 -7.384491 1 Ce gxyyy 110 -7.387552 1 Ce gxyzz
45 -6.627589 1 Ce dxy 24 -2.770743 1 Ce py
83 2.119185 1 Ce fxxy 88 2.105899 1 Ce fyyy
90 2.107146 1 Ce fyzz 39 1.848621 1 Ce dxy
Vector 112 Occ=0.000000D+00 E= 3.792319D+00
MO Center= -4.9D-01, -1.8D-05, -4.7D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.476044 1 Ce dxz 104 -7.512836 1 Ce gxxxz
109 -7.423988 1 Ce gxyyz 111 -7.421495 1 Ce gxzzz
46 -6.668477 1 Ce dxz 25 -2.009819 1 Ce pz
40 1.863071 1 Ce dxz 84 1.548835 1 Ce fxxz
89 1.537634 1 Ce fyyz 91 1.538346 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 3.798481D+00
MO Center= -3.8D-01, 7.5D-04, 1.5D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.607705 1 Ce px 82 -14.387731 1 Ce fxxx
85 -14.274678 1 Ce fxyy 87 -14.261887 1 Ce fxzz
26 13.711560 1 Ce px 95 -9.123204 1 Ce fxyy
97 -9.128747 1 Ce fxzz 20 8.698295 1 Ce px
92 -8.628141 1 Ce fxxx 17 -5.342669 1 Ce px
Vector 114 Occ=0.000000D+00 E= 3.957762D+00
MO Center= -5.7D-01, -1.0D-05, 2.4D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 8.105994 1 Ce dxx 102 -5.575100 1 Ce gxxxx
26 4.638963 1 Ce px 114 4.523414 1 Ce gyyzz
44 -4.233993 1 Ce dxx 53 -4.031284 1 Ce dyy
55 -3.956698 1 Ce dzz 23 3.798146 1 Ce px
92 -3.559218 1 Ce fxxx 85 -3.066237 1 Ce fxyy
Vector 115 Occ=0.000000D+00 E= 4.413854D+00
MO Center= 1.9D+00, 5.5D-07, 1.0D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.761364 2 Cl s 121 7.117861 2 Cl s
151 -4.006472 2 Cl dyy 153 -4.006504 2 Cl dzz
148 -3.929032 2 Cl dxx 120 -3.627725 2 Cl s
142 -3.208522 2 Cl dxx 145 -3.189474 2 Cl dyy
147 -3.189456 2 Cl dzz 26 -2.942075 1 Ce px
Vector 116 Occ=0.000000D+00 E= 6.364859D+00
MO Center= -5.4D-01, 7.4D-06, -1.2D-05, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.171463 1 Ce fyyz 69 -2.087225 1 Ce fyyz
89 -2.016078 1 Ce fyyz 81 -1.422377 1 Ce fzzz
74 0.968342 1 Ce fxxz 71 0.909264 1 Ce fzzz
91 0.797272 1 Ce fzzz 84 -0.696168 1 Ce fxxz
64 -0.637062 1 Ce fxxz 99 0.535836 1 Ce fyyz
Vector 117 Occ=0.000000D+00 E= 6.401297D+00
MO Center= -5.4D-01, -1.3D-05, 3.8D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.471497 1 Ce fxxy 63 -2.251732 1 Ce fxxy
83 -2.233019 1 Ce fxxy 78 -1.304669 1 Ce fyyy
68 0.836960 1 Ce fyyy 88 0.790249 1 Ce fyyy
93 0.713594 1 Ce fxxy 98 -0.387989 1 Ce fyyy
80 0.376567 1 Ce fyzz 70 -0.260808 1 Ce fyzz
Vector 118 Occ=0.000000D+00 E= 6.424894D+00
MO Center= -5.4D-01, -1.9D-06, -3.0D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.832056 1 Ce fxyz 66 -3.817691 1 Ce fxyz
86 -3.576448 1 Ce fxyz 96 1.104423 1 Ce fxyz
152 -0.051165 2 Cl dyz
Vector 119 Occ=0.000000D+00 E= 6.446469D+00
MO Center= -5.4D-01, -3.1D-05, 3.0D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.048628 1 Ce fxzz 75 2.777346 1 Ce fxyy
67 2.005632 1 Ce fxzz 87 1.981228 1 Ce fxzz
65 -1.787606 1 Ce fxyy 85 -1.589679 1 Ce fxyy
97 -0.645156 1 Ce fxzz 95 0.456510 1 Ce fxyy
23 -0.152859 1 Ce px 72 0.151689 1 Ce fxxx
Vector 120 Occ=0.000000D+00 E= 6.452621D+00
MO Center= -5.4D-01, 2.1D-05, 6.0D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.648641 1 Ce fyzz 70 -2.390876 1 Ce fyzz
90 -2.311278 1 Ce fyzz 73 -1.340323 1 Ce fxxy
63 0.848873 1 Ce fxxy 78 -0.811553 1 Ce fyyy
83 0.774312 1 Ce fxxy 100 0.712427 1 Ce fyzz
68 0.515485 1 Ce fyyy 88 0.413467 1 Ce fyyy
Vector 121 Occ=0.000000D+00 E= 6.459502D+00
MO Center= -5.4D-01, -1.6D-06, -5.0D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.557648 1 Ce fxxz 64 -2.322037 1 Ce fxxz
84 -2.328966 1 Ce fxxz 79 -1.875152 1 Ce fyyz
69 1.205257 1 Ce fyyz 89 1.090002 1 Ce fyyz
94 0.722647 1 Ce fxxz 81 -0.609995 1 Ce fzzz
99 -0.502387 1 Ce fyyz 71 0.373005 1 Ce fzzz
Vector 122 Occ=0.000000D+00 E= 6.569960D+00
MO Center= -5.4D-01, 2.4D-05, 5.5D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.452681 1 Ce fxyy 26 2.316164 1 Ce px
77 -2.015289 1 Ce fxzz 122 -1.918042 2 Cl s
85 1.855171 1 Ce fxyy 95 -1.649123 1 Ce fxyy
72 1.622965 1 Ce fxxx 65 1.602204 1 Ce fxyy
87 1.587860 1 Ce fxzz 97 -1.566756 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.313255D+00
MO Center= -5.4D-01, -9.0D-06, 2.3D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.221412 1 Ce gxxyy 107 -3.233304 1 Ce gxxzz
8 3.044597 1 Ce s 44 -3.045566 1 Ce dxx
114 -2.982915 1 Ce gyyzz 49 -2.886523 1 Ce dzz
47 -2.864329 1 Ce dyy 50 2.599413 1 Ce dxx
5 2.559940 1 Ce s 4 -2.423418 1 Ce s
Vector 124 Occ=0.000000D+00 E= 7.983670D+00
MO Center= -5.4D-01, -1.5D-06, -1.1D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.680189 1 Ce pz 25 17.444138 1 Ce pz
84 -15.793559 1 Ce fxxz 89 -15.796813 1 Ce fyyz
91 -15.802008 1 Ce fzzz 19 -11.942771 1 Ce pz
28 7.639937 1 Ce pz 74 -6.743036 1 Ce fxxz
79 -6.738541 1 Ce fyyz 81 -6.729166 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 7.987199D+00
MO Center= -5.4D-01, 3.2D-06, -6.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.732921 1 Ce py 24 17.472932 1 Ce py
83 -15.828688 1 Ce fxxy 88 -15.826043 1 Ce fyyy
90 -15.825662 1 Ce fyzz 18 -11.922501 1 Ce py
27 7.651814 1 Ce py 73 -6.763304 1 Ce fxxy
78 -6.767039 1 Ce fyyy 80 -6.775060 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.020761D+00
MO Center= -5.3D-01, 5.9D-06, 8.6D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.911694 1 Ce px 23 17.588100 1 Ce px
82 -16.272212 1 Ce fxxx 85 -16.187050 1 Ce fxyy
87 -16.182085 1 Ce fxzz 17 -12.139790 1 Ce px
26 9.549503 1 Ce px 75 -6.846920 1 Ce fxyy
77 -6.861418 1 Ce fxzz 72 -6.776660 1 Ce fxxx
Vector 127 Occ=0.000000D+00 E= 1.053861D+01
MO Center= -5.4D-01, -5.2D-06, -2.9D-06, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.406656 1 Ce dzz 53 4.145166 1 Ce dyy
49 3.745992 1 Ce dzz 43 -3.613878 1 Ce dzz
47 -3.558626 1 Ce dyy 41 3.424235 1 Ce dyy
105 -2.461374 1 Ce gxxyy 116 2.440912 1 Ce gzzzz
112 -2.300848 1 Ce gyyyy 107 2.271284 1 Ce gxxzz
Vector 128 Occ=0.000000D+00 E= 1.054040D+01
MO Center= -5.4D-01, -2.9D-06, -1.4D-05, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.563111 1 Ce dyz 48 -7.311530 1 Ce dyz
42 7.045973 1 Ce dyz 106 -4.744649 1 Ce gxxyz
113 -4.749699 1 Ce gyyyz 115 -4.745208 1 Ce gyzzz
36 -3.504951 1 Ce dyz 60 0.404559 1 Ce dyz
51 -0.031072 1 Ce dxy 45 0.026265 1 Ce dxy
Vector 129 Occ=0.000000D+00 E= 1.055729D+01
MO Center= -5.4D-01, 4.5D-06, 2.9D-06, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.738994 1 Ce dxz 46 -7.388626 1 Ce dxz
40 7.073939 1 Ce dxz 104 -4.904243 1 Ce gxxxz
109 -4.872378 1 Ce gxyyz 111 -4.869079 1 Ce gxzzz
34 -3.509499 1 Ce dxz 58 0.474429 1 Ce dxz
28 -0.081241 1 Ce pz 132 -0.071659 2 Cl pz
Vector 130 Occ=0.000000D+00 E= 1.056759D+01
MO Center= -5.3D-01, 2.7D-06, 1.5D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.742931 1 Ce dxy 45 -7.393729 1 Ce dxy
39 7.075564 1 Ce dxy 103 -4.909045 1 Ce gxxxy
108 -4.870318 1 Ce gxyyy 110 -4.872269 1 Ce gxyzz
33 -3.508148 1 Ce dxy 57 0.475037 1 Ce dxy
21 -0.121118 1 Ce py 27 -0.101365 1 Ce py
Vector 131 Occ=0.000000D+00 E= 1.069104D+01
MO Center= -5.4D-01, 2.5D-06, -1.8D-06, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.692933 1 Ce dxx 44 -4.657493 1 Ce dxx
38 4.198542 1 Ce dxx 102 -3.487563 1 Ce gxxxx
114 3.028824 1 Ce gyyzz 53 -3.013603 1 Ce dyy
55 -2.589904 1 Ce dzz 47 2.304418 1 Ce dyy
41 -2.228938 1 Ce dyy 32 -2.063373 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.426384D+01
MO Center= 2.0D+00, -1.6D-09, -3.0D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.901004 2 Cl s 122 4.252696 2 Cl s
119 -3.152353 2 Cl s 142 -2.539758 2 Cl dxx
145 -2.534326 2 Cl dyy 147 -2.534322 2 Cl dzz
151 -1.825564 2 Cl dyy 153 -1.825564 2 Cl dzz
148 -1.805413 2 Cl dxx 120 1.421890 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.696264D+01
MO Center= -5.4D-01, 4.3D-09, -1.9D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.384628 1 Ce pz 74 -16.207083 1 Ce fxxz
79 -16.203552 1 Ce fyyz 81 -16.203661 1 Ce fzzz
25 12.297770 1 Ce pz 84 -12.229081 1 Ce fxxz
89 -12.231502 1 Ce fyyz 91 -12.231168 1 Ce fzzz
19 10.029226 1 Ce pz 16 8.625690 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.698250D+01
MO Center= -5.4D-01, -2.5D-06, 8.3D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.339842 1 Ce py 73 -16.192502 1 Ce fxxy
78 -16.189812 1 Ce fyyy 80 -16.194060 1 Ce fyzz
24 12.270155 1 Ce py 83 -12.203672 1 Ce fxxy
88 -12.205333 1 Ce fyyy 90 -12.202694 1 Ce fyzz
18 10.050904 1 Ce py 15 8.622689 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.701393D+01
MO Center= -5.4D-01, 2.2D-06, 1.8D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.647335 1 Ce px 72 -16.295261 1 Ce fxxx
75 -16.308205 1 Ce fxyy 77 -16.313233 1 Ce fxzz
82 -12.567432 1 Ce fxxx 85 -12.537644 1 Ce fxyy
87 -12.534337 1 Ce fxzz 23 12.428360 1 Ce px
17 9.890774 1 Ce px 14 8.649240 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.463899D+01
MO Center= -5.3D-01, 3.3D-07, 1.9D-07, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.976090 1 Ce s 4 -24.665879 1 Ce s
32 -12.808629 1 Ce dxx 35 -12.787244 1 Ce dyy
37 -12.789310 1 Ce dzz 3 12.289055 1 Ce s
2 -4.674003 1 Ce s 6 4.467078 1 Ce s
7 2.729689 1 Ce s 44 -2.124213 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.583100D+01
MO Center= 2.0D+00, 1.5D-09, 4.0D-08, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.441679 2 Cl pz 125 3.406333 2 Cl pz
135 -2.416696 2 Cl pz 138 1.259223 2 Cl pz
141 -0.606676 2 Cl pz 28 0.479976 1 Ce pz
94 -0.299531 1 Ce fxxz 132 0.294992 2 Cl pz
99 -0.232089 1 Ce fyyz 101 -0.232076 1 Ce fzzz
Vector 138 Occ=0.000000D+00 E= 2.583124D+01
MO Center= 2.0D+00, 2.3D-08, 1.8D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.441679 2 Cl py 124 3.406333 2 Cl py
134 -2.416695 2 Cl py 137 1.259219 2 Cl py
140 -0.606671 2 Cl py 27 0.480046 1 Ce py
93 -0.299599 1 Ce fxxy 131 0.294980 2 Cl py
98 -0.232139 1 Ce fyyy 100 -0.232158 1 Ce fyzz
Vector 139 Occ=0.000000D+00 E= 2.685968D+01
MO Center= 2.0D+00, 1.4D-08, 1.5D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.532363 2 Cl px 126 3.534900 2 Cl px
133 -2.693681 2 Cl px 136 1.757763 2 Cl px
5 -1.142367 1 Ce s 102 0.976796 1 Ce gxxxx
50 -0.911157 1 Ce dxx 4 0.846676 1 Ce s
121 0.592100 2 Cl s 26 0.546465 1 Ce px
Vector 140 Occ=0.000000D+00 E= 6.301521D+01
MO Center= -5.4D-01, 1.2D-09, -4.4D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.791108 1 Ce pz 16 7.741676 1 Ce pz
19 7.673980 1 Ce pz 74 -7.218295 1 Ce fxxz
79 -7.218375 1 Ce fyyz 81 -7.218053 1 Ce fzzz
25 4.548553 1 Ce pz 84 -4.489191 1 Ce fxxz
89 -4.488903 1 Ce fyyz 91 -4.489025 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.302518D+01
MO Center= -5.4D-01, -1.8D-07, -7.6D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.790712 1 Ce py 15 7.748222 1 Ce py
18 7.672901 1 Ce py 73 -7.217225 1 Ce fxxy
78 -7.217223 1 Ce fyyy 80 -7.217724 1 Ce fyzz
24 4.548460 1 Ce py 83 -4.489198 1 Ce fxxy
88 -4.488906 1 Ce fyyy 90 -4.488577 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.304316D+01
MO Center= -5.4D-01, 1.6D-07, 3.9D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.909948 1 Ce px 14 7.771805 1 Ce px
17 7.633165 1 Ce px 72 -7.267276 1 Ce fxxx
75 -7.271879 1 Ce fxyy 77 -7.272294 1 Ce fxzz
82 -4.625843 1 Ce fxxx 23 4.601410 1 Ce px
85 -4.615415 1 Ce fxyy 87 -4.615091 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.702813D+01
MO Center= -5.4D-01, 2.3D-08, 4.0D-08, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.307734 1 Ce s 4 -33.971469 1 Ce s
3 24.269281 1 Ce s 32 -12.940672 1 Ce dxx
35 -12.932573 1 Ce dyy 37 -12.932900 1 Ce dzz
2 -11.007313 1 Ce s 6 3.099268 1 Ce s
7 2.638071 1 Ce s 8 -2.282305 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.341861D+02
MO Center= -5.4D-01, -5.6D-09, -2.7D-08, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.986348 1 Ce s 5 9.629769 1 Ce s
4 -9.258789 1 Ce s 2 -6.667795 1 Ce s
32 -2.892901 1 Ce dxx 35 -2.891567 1 Ce dyy
37 -2.891598 1 Ce dzz 1 1.210250 1 Ce s
8 -0.840789 1 Ce s 7 0.457058 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.664768D+02
MO Center= -5.4D-01, -2.5D-10, 1.0D-07, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.787929 1 Ce pz 64 25.914919 1 Ce fxxz
69 25.914786 1 Ce fyyz 71 25.914744 1 Ce fzzz
19 -21.865561 1 Ce pz 74 15.388420 1 Ce fxxz
79 15.388722 1 Ce fyyz 81 15.388776 1 Ce fzzz
22 -10.449972 1 Ce pz 84 4.043721 1 Ce fxxz
Vector 146 Occ=0.000000D+00 E= 1.664874D+02
MO Center= -5.4D-01, -7.2D-09, -2.0D-10, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.786869 1 Ce py 63 25.914290 1 Ce fxxy
68 25.914250 1 Ce fyyy 70 25.914351 1 Ce fyzz
18 -21.866145 1 Ce py 73 15.389416 1 Ce fxxy
78 15.389605 1 Ce fyyy 80 15.389454 1 Ce fyzz
21 -10.451300 1 Ce py 83 4.044338 1 Ce fxxy
Vector 147 Occ=0.000000D+00 E= 1.665345D+02
MO Center= -5.4D-01, 7.4D-09, -7.6D-08, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.775676 1 Ce px 62 25.916485 1 Ce fxxx
65 25.915598 1 Ce fxyy 67 25.915791 1 Ce fxzz
17 -21.847806 1 Ce px 72 15.423097 1 Ce fxxx
75 15.426271 1 Ce fxyy 77 15.426010 1 Ce fxzz
20 -10.525527 1 Ce px 82 4.128100 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.212674D+02
MO Center= 2.0D+00, -7.5D-12, 2.1D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978341 2 Cl s 119 -1.762661 2 Cl s
117 -1.555302 2 Cl s 121 1.117576 2 Cl s
122 0.973307 2 Cl s 120 0.788135 2 Cl s
142 -0.610487 2 Cl dxx 145 -0.609514 2 Cl dyy
147 -0.609514 2 Cl dzz 151 -0.414073 2 Cl dyy
Vector 149 Occ=0.000000D+00 E= 2.546720D+02
MO Center= -5.4D-01, 1.3D-08, 1.4D-08, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.313313 1 Ce s 3 22.821292 1 Ce s
4 -21.710367 1 Ce s 2 -12.510840 1 Ce s
32 -7.254215 1 Ce dxx 35 -7.250150 1 Ce dyy
37 -7.250205 1 Ce dzz 8 -1.768178 1 Ce s
7 1.258449 1 Ce s 50 0.997282 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.634356D+02
MO Center= -5.4D-01, 1.9D-09, 6.2D-10, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.765063 1 Ce s 5 19.078641 1 Ce s
4 -18.169135 1 Ce s 2 -17.883758 1 Ce s
32 -5.685567 1 Ce dxx 35 -5.682430 1 Ce dyy
37 -5.682421 1 Ce dzz 1 1.917561 1 Ce s
8 -1.740802 1 Ce s 50 0.918351 1 Ce dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027705D+02
MO Center= 2.0D+00, -2.4D-11, -4.6D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653968 2 Cl s 117 0.411438 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.132623D+01
MO Center= -5.4D-01, -4.1D-07, -4.8D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.113302 1 Ce s 4 1.035932 1 Ce s
3 -0.594382 1 Ce s 2 0.213195 1 Ce s
6 -0.209325 1 Ce s 7 -0.120516 1 Ce s
8 0.057405 1 Ce s 38 -0.038827 1 Ce dxx
43 -0.038676 1 Ce dzz 41 -0.037149 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.913685D+00
MO Center= 2.0D+00, -1.4D-08, -3.1D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.615993 2 Cl s 119 0.498251 2 Cl s
118 -0.327489 2 Cl s 117 -0.121963 2 Cl s
121 0.025092 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.255167D+00
MO Center= -5.4D-01, -1.9D-07, -3.2D-05, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.634588 1 Ce pz 13 0.315525 1 Ce pz
19 -0.150779 1 Ce pz
Vector 5 Occ=1.000000D+00 E=-8.252878D+00
MO Center= -5.4D-01, -1.8D-06, 3.2D-05, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.633718 1 Ce px 11 0.315438 1 Ce px
17 -0.152517 1 Ce px
Vector 6 Occ=1.000000D+00 E=-8.229562D+00
MO Center= -5.4D-01, 2.0D-06, -6.8D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.634938 1 Ce py 12 0.315703 1 Ce py
18 -0.150714 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.634847D+00
MO Center= 2.0D+00, 8.9D-08, 1.1D-07, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238795 2 Cl px 126 0.335751 2 Cl px
133 0.045015 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.634173D+00
MO Center= 2.0D+00, -7.7D-08, -1.7D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238707 2 Cl py 127 0.335662 2 Cl py
134 0.045385 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.634153D+00
MO Center= 2.0D+00, -5.7D-10, -8.1D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238698 2 Cl pz 128 0.335659 2 Cl pz
135 0.045401 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-4.375266D+00
MO Center= -5.4D-01, -1.1D-06, 7.2D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.963644 1 Ce dxz 40 0.677924 1 Ce dxz
46 0.278365 1 Ce dxz
Vector 11 Occ=1.000000D+00 E=-4.355438D+00
MO Center= -5.4D-01, 1.5D-06, -6.1D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963256 1 Ce dyz 42 0.676545 1 Ce dyz
48 0.280583 1 Ce dyz
Vector 12 Occ=1.000000D+00 E=-4.346861D+00
MO Center= -5.4D-01, 1.2D-07, 1.5D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.546686 1 Ce dxx 38 0.383157 1 Ce dxx
37 -0.366579 1 Ce dzz 43 -0.257493 1 Ce dzz
35 -0.177834 1 Ce dyy 44 0.158188 1 Ce dxx
41 -0.125285 1 Ce dyy 49 -0.107331 1 Ce dzz
47 -0.051738 1 Ce dyy
Vector 13 Occ=1.000000D+00 E=-4.339509D+00
MO Center= -5.4D-01, -3.2D-06, 7.4D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.963689 1 Ce dxy 39 0.676637 1 Ce dxy
45 0.279199 1 Ce dxy
Vector 14 Occ=1.000000D+00 E=-4.331310D+00
MO Center= -5.4D-01, 3.6D-06, -1.4D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.526745 1 Ce dyy 37 -0.417976 1 Ce dzz
41 0.369207 1 Ce dyy 43 -0.293072 1 Ce dzz
47 0.153519 1 Ce dyy 49 -0.122996 1 Ce dzz
32 -0.109259 1 Ce dxx 38 -0.076860 1 Ce dxx
44 -0.031909 1 Ce dxx
Vector 15 Occ=1.000000D+00 E=-1.774669D+00
MO Center= -5.3D-01, 6.9D-06, 7.5D-06, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.776017 1 Ce s 4 -0.574104 1 Ce s
8 -0.364388 1 Ce s 3 0.297336 1 Ce s
49 -0.196892 1 Ce dzz 44 -0.193158 1 Ce dxx
47 -0.191342 1 Ce dyy 55 -0.167644 1 Ce dzz
50 -0.162424 1 Ce dxx 53 -0.162657 1 Ce dyy
Vector 16 Occ=1.000000D+00 E=-1.088852D+00
MO Center= 2.0D-01, 6.9D-06, 2.0D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.503611 1 Ce px 121 0.349459 2 Cl s
20 0.344744 1 Ce px 14 0.297836 1 Ce px
120 -0.206715 2 Cl s 122 0.123127 2 Cl s
11 0.117959 1 Ce px 119 -0.107950 2 Cl s
26 0.098365 1 Ce px 136 -0.058425 2 Cl px
Vector 17 Occ=1.000000D+00 E=-1.056909D+00
MO Center= -5.4D-01, 6.4D-06, -2.8D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.627050 1 Ce pz 22 0.424721 1 Ce pz
16 0.371707 1 Ce pz 13 0.147356 1 Ce pz
28 0.082559 1 Ce pz 101 0.051847 1 Ce fzzz
99 0.051098 1 Ce fyyz 94 0.046460 1 Ce fxxz
19 -0.036982 1 Ce pz
Vector 18 Occ=1.000000D+00 E=-1.043686D+00
MO Center= -5.4D-01, -2.3D-06, 1.9D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.624189 1 Ce py 21 0.422129 1 Ce py
15 0.369784 1 Ce py 12 0.146485 1 Ce py
27 0.086608 1 Ce py 100 0.055519 1 Ce fyzz
98 0.052485 1 Ce fyyy 93 0.046053 1 Ce fxxy
18 -0.036533 1 Ce py 90 0.026519 1 Ce fyzz
Vector 19 Occ=1.000000D+00 E=-9.713517D-01
MO Center= 1.2D+00, -4.5D-06, -4.4D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.571236 2 Cl s 23 -0.383317 1 Ce px
120 -0.342504 2 Cl s 122 0.270979 2 Cl s
20 -0.249615 1 Ce px 14 -0.217142 1 Ce px
119 -0.178455 2 Cl s 118 0.090752 2 Cl s
11 -0.086013 1 Ce px 97 -0.074701 1 Ce fxzz
Vector 20 Occ=1.000000D+00 E=-5.221924D-01
MO Center= 1.7D+00, -6.2D-07, -3.3D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.528220 2 Cl px 123 -0.329012 2 Cl px
139 0.285753 2 Cl px 133 0.247187 2 Cl px
23 0.157465 1 Ce px 56 -0.139549 1 Ce dxx
97 0.119742 1 Ce fxzz 26 -0.117689 1 Ce px
95 0.117593 1 Ce fxyy 9 -0.111153 1 Ce s
Vector 21 Occ=1.000000D+00 E=-5.118789D-01
MO Center= 1.8D+00, -5.5D-07, -1.6D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.540711 2 Cl pz 141 0.358028 2 Cl pz
125 -0.328246 2 Cl pz 135 0.243337 2 Cl pz
58 0.145959 1 Ce dxz 52 0.109393 1 Ce dxz
25 -0.091265 1 Ce pz 128 -0.082186 2 Cl pz
94 0.076805 1 Ce fxxz 28 0.068320 1 Ce pz
Vector 22 Occ=1.000000D+00 E=-5.116479D-01
MO Center= 1.8D+00, -1.1D-06, -1.5D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.541662 2 Cl py 140 0.358231 2 Cl py
124 -0.328814 2 Cl py 134 0.243853 2 Cl py
57 0.145105 1 Ce dxy 51 0.103576 1 Ce dxy
24 -0.090620 1 Ce py 127 -0.082331 2 Cl py
93 0.075743 1 Ce fxxy 27 0.067323 1 Ce py
Vector 23 Occ=0.000000D+00 E=-2.346108D-01
MO Center= -9.5D-01, 1.3D-04, 1.8D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.139548 1 Ce s 26 -0.605965 1 Ce px
97 0.288387 1 Ce fxzz 95 0.275460 1 Ce fxyy
92 0.259072 1 Ce fxxx 50 -0.253651 1 Ce dxx
10 0.239000 1 Ce s 8 -0.231119 1 Ce s
56 -0.229749 1 Ce dxx 5 0.226628 1 Ce s
Vector 24 Occ=0.000000D+00 E=-1.842559D-01
MO Center= -5.5D-01, 5.1D-04, 9.3D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.199741 1 Ce dyz 54 0.892594 1 Ce dyz
36 -0.238252 1 Ce dyz 106 -0.143346 1 Ce gxxyz
42 -0.141164 1 Ce dyz 113 -0.137622 1 Ce gyyyz
115 -0.128495 1 Ce gyzzz 48 0.095305 1 Ce dyz
96 -0.065101 1 Ce fxyz 152 0.028848 2 Cl dyz
Vector 25 Occ=0.000000D+00 E=-1.828797D-01
MO Center= -5.6D-01, 4.6D-04, 1.7D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.615041 1 Ce dyy 61 -0.606023 1 Ce dzz
55 -0.445142 1 Ce dzz 53 0.430564 1 Ce dyy
37 0.120726 1 Ce dzz 35 -0.112424 1 Ce dyy
9 -0.093623 1 Ce s 105 -0.078874 1 Ce gxxyy
43 0.071381 1 Ce dzz 116 0.070486 1 Ce gzzzz
Vector 26 Occ=0.000000D+00 E=-1.765971D-01
MO Center= -1.1D+00, -6.5D-04, 8.4D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.984842 1 Ce dxz 52 0.709706 1 Ce dxz
28 -0.629324 1 Ce pz 31 -0.547214 1 Ce pz
25 0.306372 1 Ce pz 99 0.287808 1 Ce fyyz
101 0.288449 1 Ce fzzz 94 0.233759 1 Ce fxxz
141 -0.197109 2 Cl pz 34 -0.193580 1 Ce dxz
Vector 27 Occ=0.000000D+00 E=-1.750448D-01
MO Center= -1.2D+00, 2.1D-05, -1.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.999668 1 Ce dxy 27 -0.767445 1 Ce py
51 0.674542 1 Ce dxy 30 -0.565194 1 Ce py
24 0.391161 1 Ce py 100 0.348509 1 Ce fyzz
98 0.340008 1 Ce fyyy 93 0.286361 1 Ce fxxy
140 -0.189246 2 Cl py 33 -0.180740 1 Ce dxy
Vector 28 Occ=0.000000D+00 E=-1.697756D-01
MO Center= -1.6D+00, -6.0D-04, -6.8D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.038428 1 Ce px 9 0.982689 1 Ce s
129 -0.846559 2 Cl s 26 0.626150 1 Ce px
56 -0.606859 1 Ce dxx 122 0.562477 2 Cl s
23 -0.400388 1 Ce px 50 -0.341386 1 Ce dxx
97 -0.293229 1 Ce fxzz 95 -0.282043 1 Ce fxyy
Vector 29 Occ=0.000000D+00 E=-1.354198D-01
MO Center= -1.4D-01, 1.5D-04, -2.2D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.858947 1 Ce pz 58 0.689889 1 Ce dxz
28 0.573766 1 Ce pz 52 0.498301 1 Ce dxz
25 -0.363546 1 Ce pz 94 -0.347086 1 Ce fxxz
141 -0.266555 2 Cl pz 99 -0.225711 1 Ce fyyz
101 -0.223198 1 Ce fzzz 138 -0.151885 2 Cl pz
Vector 30 Occ=0.000000D+00 E=-1.323624D-01
MO Center= -9.1D-02, 9.0D-05, 4.7D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.821688 1 Ce py 57 0.758393 1 Ce dxy
27 0.605625 1 Ce py 51 0.519496 1 Ce dxy
24 -0.369901 1 Ce py 93 -0.355328 1 Ce fxxy
140 -0.289541 2 Cl py 100 -0.249644 1 Ce fyzz
98 -0.236682 1 Ce fyyy 137 -0.154487 2 Cl py
Vector 31 Occ=0.000000D+00 E=-7.900681D-02
MO Center= 6.8D-01, -6.9D-05, -4.7D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.066058 1 Ce s 10 -2.354134 1 Ce s
29 -0.888251 1 Ce px 56 -0.866637 1 Ce dxx
129 0.528738 2 Cl s 122 0.505999 2 Cl s
50 -0.398832 1 Ce dxx 8 -0.306244 1 Ce s
61 -0.298384 1 Ce dzz 59 -0.292828 1 Ce dyy
Vector 32 Occ=0.000000D+00 E=-6.047397D-02
MO Center= -1.6D+00, 7.3D-06, 9.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.394831 1 Ce s 10 -1.965573 1 Ce s
26 -1.164597 1 Ce px 29 1.144233 1 Ce px
59 -1.021051 1 Ce dyy 61 -1.015051 1 Ce dzz
122 -0.972871 2 Cl s 97 0.646408 1 Ce fxzz
95 0.613101 1 Ce fxyy 130 0.556705 2 Cl px
Vector 33 Occ=0.000000D+00 E=-1.234744D-02
MO Center= 2.1D+00, -8.4D-06, 1.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.769453 2 Cl pz 28 -0.786482 1 Ce pz
141 -0.736141 2 Cl pz 31 -0.606893 1 Ce pz
99 0.408196 1 Ce fyyz 101 0.385386 1 Ce fzzz
64 -0.259861 1 Ce fxxz 52 -0.191414 1 Ce dxz
25 0.180592 1 Ce pz 58 -0.170681 1 Ce dxz
Vector 34 Occ=0.000000D+00 E=-1.158297D-02
MO Center= 1.5D+00, 1.5D-03, -1.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.665323 1 Ce s 129 -2.377133 2 Cl s
130 2.206338 2 Cl px 122 1.598654 2 Cl s
26 -1.486355 1 Ce px 29 1.192160 1 Ce px
92 0.753196 1 Ce fxxx 56 -0.719570 1 Ce dxx
139 -0.679564 2 Cl px 23 0.586050 1 Ce px
Vector 35 Occ=0.000000D+00 E=-1.115634D-02
MO Center= 2.2D+00, -1.4D-03, -8.8D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.801760 2 Cl py 27 -0.959043 1 Ce py
140 -0.751313 2 Cl py 30 -0.597483 1 Ce py
100 0.469177 1 Ce fyzz 98 0.437662 1 Ce fyyy
93 0.293427 1 Ce fxxy 24 0.234419 1 Ce py
51 -0.195959 1 Ce dxy 57 -0.189821 1 Ce dxy
Vector 36 Occ=0.000000D+00 E= 2.057044D-03
MO Center= 8.0D-01, -5.7D-05, -2.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.817029 1 Ce s 129 -4.652884 2 Cl s
29 2.442459 1 Ce px 122 2.018817 2 Cl s
26 -1.076907 1 Ce px 59 -1.078395 1 Ce dyy
61 -1.075429 1 Ce dzz 139 0.709794 2 Cl px
10 0.694701 1 Ce s 92 0.603605 1 Ce fxxx
Vector 37 Occ=0.000000D+00 E= 1.133327D-02
MO Center= -5.2D-01, -5.8D-05, -7.9D-05, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.720705 1 Ce fxyz 96 1.405773 1 Ce fxyz
76 1.251128 1 Ce fxyz 86 1.184552 1 Ce fxyz
152 0.064994 2 Cl dyz
Vector 38 Occ=0.000000D+00 E= 1.271670D-02
MO Center= -2.9D-01, 2.0D-05, -1.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.993596 1 Ce fxxz 94 0.993000 1 Ce fxxz
84 0.730185 1 Ce fxxz 74 0.726486 1 Ce fxxz
69 -0.619286 1 Ce fyyz 28 -0.539690 1 Ce pz
132 0.496875 2 Cl pz 79 -0.440231 1 Ce fyyz
89 -0.387369 1 Ce fyyz 141 -0.272194 2 Cl pz
Vector 39 Occ=0.000000D+00 E= 1.761349D-02
MO Center= -4.1D-01, -5.0D-04, -5.8D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.962098 2 Cl s 67 -0.868525 1 Ce fxzz
65 0.800246 1 Ce fxyy 97 -0.740442 1 Ce fxzz
9 -0.706931 1 Ce s 122 -0.685771 2 Cl s
95 0.664406 1 Ce fxyy 77 -0.629994 1 Ce fxzz
130 -0.624403 2 Cl px 75 0.584388 1 Ce fxyy
Vector 40 Occ=0.000000D+00 E= 1.907064D-02
MO Center= -5.2D-01, 5.0D-04, 1.3D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.077209 1 Ce fyzz 100 1.021526 1 Ce fyzz
80 0.786527 1 Ce fyzz 90 0.757631 1 Ce fyzz
27 -0.317498 1 Ce py 63 -0.291547 1 Ce fxxy
68 -0.261699 1 Ce fyyy 73 -0.206629 1 Ce fxxy
83 -0.195722 1 Ce fxxy 78 -0.186219 1 Ce fyyy
Vector 41 Occ=0.000000D+00 E= 2.597520D-02
MO Center= -5.1D-01, 3.0D-05, 2.4D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.876430 1 Ce fyyz 99 0.843863 1 Ce fyyz
79 0.639243 1 Ce fyyz 89 0.629924 1 Ce fyyz
71 -0.415921 1 Ce fzzz 94 0.378323 1 Ce fxxz
64 0.371051 1 Ce fxxz 81 -0.300568 1 Ce fzzz
101 -0.283277 1 Ce fzzz 91 -0.281094 1 Ce fzzz
Vector 42 Occ=0.000000D+00 E= 3.459098D-02
MO Center= -3.8D-01, 6.7D-05, 4.2D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.170715 1 Ce fxxy 63 1.013965 1 Ce fxxy
83 0.765333 1 Ce fxxy 73 0.745031 1 Ce fxxy
27 -0.732909 1 Ce py 100 0.359968 1 Ce fyzz
68 -0.346982 1 Ce fyyy 131 0.319251 2 Cl py
78 -0.241168 1 Ce fyyy 88 -0.190616 1 Ce fyyy
Vector 43 Occ=0.000000D+00 E= 5.201753D-02
MO Center= -8.0D-01, -2.1D-06, -2.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.586391 1 Ce pz 99 -4.392334 1 Ce fyyz
94 -4.368703 1 Ce fxxz 101 -4.383465 1 Ce fzzz
25 -2.883784 1 Ce pz 31 -1.607157 1 Ce pz
89 -0.566236 1 Ce fyyz 91 -0.566454 1 Ce fzzz
84 -0.549076 1 Ce fxxz 132 0.463395 2 Cl pz
Vector 44 Occ=0.000000D+00 E= 5.357257D-02
MO Center= -8.1D-01, -1.2D-04, -2.3D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.583587 1 Ce py 98 -4.402370 1 Ce fyyy
93 -4.354435 1 Ce fxxy 100 -4.344535 1 Ce fyzz
24 -2.909505 1 Ce py 30 -1.627705 1 Ce py
88 -0.568720 1 Ce fyyy 83 -0.535054 1 Ce fxxy
90 -0.511173 1 Ce fyzz 131 0.492273 2 Cl py
Vector 45 Occ=0.000000D+00 E= 5.817072D-02
MO Center= 8.4D-01, 1.7D-05, 4.1D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.266447 2 Cl s 26 -2.637388 1 Ce px
122 -2.078518 2 Cl s 130 -2.015349 2 Cl px
92 1.325459 1 Ce fxxx 10 -1.110716 1 Ce s
29 -0.921868 1 Ce px 97 0.878126 1 Ce fxzz
61 -0.691343 1 Ce dzz 59 -0.686146 1 Ce dyy
Vector 46 Occ=0.000000D+00 E= 8.963725D-02
MO Center= -1.2D+00, -4.1D-05, -8.4D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 19.397001 1 Ce s 56 -5.139264 1 Ce dxx
59 -4.903728 1 Ce dyy 61 -4.883010 1 Ce dzz
10 -3.709371 1 Ce s 26 2.526135 1 Ce px
8 -1.721816 1 Ce s 129 -1.585623 2 Cl s
130 1.433400 2 Cl px 50 -1.112081 1 Ce dxx
Vector 47 Occ=0.000000D+00 E= 1.377084D-01
MO Center= 4.5D-01, 8.1D-05, 7.5D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.685724 1 Ce px 92 -5.158813 1 Ce fxxx
95 -5.145467 1 Ce fxyy 97 -5.107888 1 Ce fxzz
23 -3.487227 1 Ce px 139 1.148092 2 Cl px
129 -1.062410 2 Cl s 56 1.056872 1 Ce dxx
9 -0.855568 1 Ce s 85 -0.707766 1 Ce fxyy
Vector 48 Occ=0.000000D+00 E= 1.860934D-01
MO Center= -4.9D-01, -2.7D-05, -1.7D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.021483 1 Ce dyz 115 -1.320866 1 Ce gyzzz
113 -1.305074 1 Ce gyyyz 106 -1.257320 1 Ce gxxyz
48 -0.656358 1 Ce dyz 42 0.336203 1 Ce dyz
36 0.255445 1 Ce dyz 152 0.132020 2 Cl dyz
54 -0.129339 1 Ce dyz 146 0.034067 2 Cl dyz
Vector 49 Occ=0.000000D+00 E= 1.870878D-01
MO Center= -4.9D-01, -2.5D-05, -3.2D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.034408 1 Ce dzz 59 0.972905 1 Ce dyy
112 -0.661755 1 Ce gyyyy 116 0.655510 1 Ce gzzzz
105 -0.646326 1 Ce gxxyy 107 0.628044 1 Ce gxxzz
26 0.481822 1 Ce px 47 -0.331805 1 Ce dyy
49 0.323114 1 Ce dzz 97 -0.209848 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 2.321044D-01
MO Center= -4.1D-01, -2.1D-04, -9.1D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.460691 1 Ce dxy 110 -1.353904 1 Ce gxyzz
108 -1.325710 1 Ce gxyyy 103 -1.271915 1 Ce gxxxy
45 -0.642986 1 Ce dxy 140 -0.391784 2 Cl py
30 0.373444 1 Ce py 131 -0.369187 2 Cl py
27 -0.340091 1 Ce py 39 0.326650 1 Ce dxy
Vector 51 Occ=0.000000D+00 E= 2.330668D-01
MO Center= -4.1D-01, 1.5D-05, -2.4D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.480838 1 Ce dxz 111 -1.312305 1 Ce gxzzz
109 -1.295200 1 Ce gxyyz 104 -1.245851 1 Ce gxxxz
46 -0.641055 1 Ce dxz 28 -0.526473 1 Ce pz
31 0.394525 1 Ce pz 141 -0.392024 2 Cl pz
132 -0.375502 2 Cl pz 40 0.323940 1 Ce dxz
Vector 52 Occ=0.000000D+00 E= 2.858472D-01
MO Center= -6.4D-01, 2.1D-04, 2.8D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.288172 1 Ce px 9 6.183667 1 Ce s
129 -4.371152 2 Cl s 23 -3.466488 1 Ce px
122 -3.041720 2 Cl s 95 -2.776846 1 Ce fxyy
92 -2.705195 1 Ce fxxx 97 -2.707601 1 Ce fxzz
56 2.133376 1 Ce dxx 29 1.910566 1 Ce px
Vector 53 Occ=0.000000D+00 E= 3.348112D-01
MO Center= 2.4D+00, -2.2D-05, -3.4D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.395434 2 Cl s 9 3.108494 1 Ce s
139 -2.831733 2 Cl px 130 2.182358 2 Cl px
92 -1.706915 1 Ce fxxx 26 1.651984 1 Ce px
129 -1.502548 2 Cl s 56 -1.266045 1 Ce dxx
121 -1.101003 2 Cl s 95 -0.822918 1 Ce fxyy
Vector 54 Occ=0.000000D+00 E= 3.530020D-01
MO Center= 1.2D+00, 8.1D-05, -3.2D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.271304 1 Ce fxxz 28 -1.872250 1 Ce pz
141 -0.968161 2 Cl pz 150 -0.968244 2 Cl dxz
132 0.749621 2 Cl pz 101 0.642516 1 Ce fzzz
99 0.616104 1 Ce fyyz 64 -0.551257 1 Ce fxxz
104 0.374849 1 Ce gxxxz 138 0.347805 2 Cl pz
Vector 55 Occ=0.000000D+00 E= 3.562736D-01
MO Center= 1.3D+00, 5.4D-05, 3.9D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.166435 1 Ce fxxy 27 -1.803305 1 Ce py
140 -1.114568 2 Cl py 149 -0.960455 2 Cl dxy
131 0.834337 2 Cl py 98 0.645915 1 Ce fyyy
100 0.609920 1 Ce fyzz 63 -0.541351 1 Ce fxxy
137 0.425219 2 Cl py 103 0.380060 1 Ce gxxxy
Vector 56 Occ=0.000000D+00 E= 3.600133D-01
MO Center= 9.3D-01, -9.9D-05, -4.5D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.258761 1 Ce fxyz 152 1.149308 2 Cl dyz
66 -0.857255 1 Ce fxyz 86 -0.799312 1 Ce fxyz
76 -0.466179 1 Ce fxyz 106 0.409230 1 Ce gxxyz
60 -0.303152 1 Ce dyz 146 0.245838 2 Cl dyz
115 0.117327 1 Ce gyzzz 113 0.114469 1 Ce gyyyz
Vector 57 Occ=0.000000D+00 E= 3.612883D-01
MO Center= 9.5D-01, -9.4D-05, 2.2D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.195761 1 Ce fxzz 95 -1.022795 1 Ce fxyy
151 -0.581936 2 Cl dyy 153 0.574788 2 Cl dzz
65 0.444831 1 Ce fxyy 67 -0.415583 1 Ce fxzz
85 0.410817 1 Ce fxyy 87 -0.392693 1 Ce fxzz
75 0.244060 1 Ce fxyy 9 -0.239103 1 Ce s
Vector 58 Occ=0.000000D+00 E= 3.853503D-01
MO Center= 1.6D+00, 3.6D-05, 2.3D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.091503 2 Cl pz 28 -1.436481 1 Ce pz
132 -1.296791 2 Cl pz 94 1.127661 1 Ce fxxz
138 -1.051802 2 Cl pz 25 0.521107 1 Ce pz
31 0.405960 1 Ce pz 101 0.381817 1 Ce fzzz
99 0.359452 1 Ce fyyz 64 -0.331926 1 Ce fxxz
Vector 59 Occ=0.000000D+00 E= 3.873324D-01
MO Center= 1.5D+00, 6.4D-05, 1.1D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.020571 2 Cl py 27 -1.602225 1 Ce py
93 1.278599 1 Ce fxxy 131 -1.244952 2 Cl py
137 -1.022794 2 Cl py 24 0.539015 1 Ce py
98 0.450263 1 Ce fyyy 100 0.425896 1 Ce fyzz
30 0.404493 1 Ce py 63 -0.379067 1 Ce fxxy
Vector 60 Occ=0.000000D+00 E= 4.277574D-01
MO Center= 2.0D+00, -2.8D-05, -3.3D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.793122 2 Cl s 129 -4.445410 2 Cl s
121 -3.626814 2 Cl s 26 2.898688 1 Ce px
148 -2.647904 2 Cl dxx 151 -2.099931 2 Cl dyy
153 -2.107882 2 Cl dzz 9 1.572747 1 Ce s
95 -1.476851 1 Ce fxyy 97 -1.471962 1 Ce fxzz
Vector 61 Occ=0.000000D+00 E= 4.374318D-01
MO Center= -5.4D-01, -2.4D-05, -2.9D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.400876 1 Ce fyzz 70 -0.784844 1 Ce fyzz
98 -0.747166 1 Ce fyyy 90 -0.704448 1 Ce fyzz
80 -0.426474 1 Ce fyzz 68 0.265057 1 Ce fyyy
88 0.229619 1 Ce fyyy 78 0.143324 1 Ce fyyy
27 -0.085062 1 Ce py 24 0.048461 1 Ce py
Vector 62 Occ=0.000000D+00 E= 4.380438D-01
MO Center= -5.4D-01, -2.2D-05, -3.0D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.325020 1 Ce fyyz 101 -0.821398 1 Ce fzzz
69 -0.789279 1 Ce fyyz 89 -0.720215 1 Ce fyyz
79 -0.427818 1 Ce fyyz 71 0.266259 1 Ce fzzz
91 0.233546 1 Ce fzzz 81 0.142839 1 Ce fzzz
28 0.063126 1 Ce pz 109 -0.048819 1 Ce gxyyz
Vector 63 Occ=0.000000D+00 E= 4.878705D-01
MO Center= 4.2D-01, 1.3D-05, 6.8D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.163406 1 Ce fxyz 152 -1.026184 2 Cl dyz
66 -0.946859 1 Ce fxyz 86 -0.804417 1 Ce fxyz
76 -0.504936 1 Ce fxyz 106 -0.468765 1 Ce gxxyz
60 0.240517 1 Ce dyz 146 -0.241063 2 Cl dyz
48 -0.041626 1 Ce dyz 113 -0.037678 1 Ce gyyyz
Vector 64 Occ=0.000000D+00 E= 4.884345D-01
MO Center= 4.0D-01, 7.7D-06, 1.3D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.709220 1 Ce fxzz 95 -1.466239 1 Ce fxyy
151 0.517756 2 Cl dyy 153 -0.499415 2 Cl dzz
65 0.484899 1 Ce fxyy 67 -0.477317 1 Ce fxzz
85 0.418795 1 Ce fxyy 87 -0.404641 1 Ce fxzz
9 -0.299055 1 Ce s 75 0.260222 1 Ce fxyy
Vector 65 Occ=0.000000D+00 E= 5.446743D-01
MO Center= 4.3D-01, -6.4D-06, -4.2D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.165510 1 Ce s 26 -6.954687 1 Ce px
122 5.885874 2 Cl s 56 -3.374872 1 Ce dxx
92 3.194027 1 Ce fxxx 59 -3.084274 1 Ce dyy
61 -3.090028 1 Ce dzz 97 2.739259 1 Ce fxzz
95 2.685696 1 Ce fxyy 121 -2.235527 2 Cl s
Vector 66 Occ=0.000000D+00 E= 5.656368D-01
MO Center= -5.6D-01, -5.3D-06, 8.5D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.969667 1 Ce pz 99 -9.641942 1 Ce fyyz
101 -9.631196 1 Ce fzzz 94 -9.365977 1 Ce fxxz
84 -2.033353 1 Ce fxxz 89 -1.988082 1 Ce fyyz
91 -1.990250 1 Ce fzzz 25 -1.784502 1 Ce pz
22 1.207888 1 Ce pz 31 -0.938572 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 5.677935D-01
MO Center= -5.6D-01, 8.7D-04, -1.4D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.992491 1 Ce py 98 -9.663535 1 Ce fyyy
100 -9.643908 1 Ce fyzz 93 -9.378375 1 Ce fxxy
83 -2.052658 1 Ce fxxy 90 -2.012394 1 Ce fyzz
88 -2.001213 1 Ce fyyy 24 -1.740999 1 Ce py
21 1.194617 1 Ce py 30 -0.936958 1 Ce py
Vector 68 Occ=0.000000D+00 E= 5.782575D-01
MO Center= -1.2D+00, -8.9D-04, -8.2D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.946748 1 Ce px 92 -7.939286 1 Ce fxxx
9 7.700217 1 Ce s 95 -7.376981 1 Ce fxyy
97 -7.307408 1 Ce fxzz 59 -2.467655 1 Ce dyy
61 -2.474661 1 Ce dzz 56 -2.201196 1 Ce dxx
122 -2.113641 2 Cl s 23 -1.643587 1 Ce px
Vector 69 Occ=0.000000D+00 E= 6.542595D-01
MO Center= 4.0D-01, 6.8D-06, 4.8D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.940732 1 Ce fxxz 150 1.253253 2 Cl dxz
28 1.179141 1 Ce pz 58 1.014987 1 Ce dxz
104 -1.004262 1 Ce gxxxz 101 -0.941429 1 Ce fzzz
99 -0.930636 1 Ce fyyz 141 -0.905809 2 Cl pz
25 -0.600658 1 Ce pz 64 -0.491332 1 Ce fxxz
Vector 70 Occ=0.000000D+00 E= 6.574840D-01
MO Center= 3.8D-01, 5.1D-05, 1.7D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.037342 1 Ce fxxy 149 1.245241 2 Cl dxy
27 1.033085 1 Ce py 57 1.014638 1 Ce dxy
103 -0.998727 1 Ce gxxxy 140 -0.899262 2 Cl py
98 -0.866894 1 Ce fyyy 100 -0.852430 1 Ce fyzz
24 -0.611243 1 Ce py 63 -0.504019 1 Ce fxxy
Vector 71 Occ=0.000000D+00 E= 6.905411D-01
MO Center= 1.3D-01, -2.5D-05, -2.6D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 19.442875 1 Ce px 95 -10.480045 1 Ce fxyy
97 -10.460555 1 Ce fxzz 92 -7.990184 1 Ce fxxx
23 -4.547328 1 Ce px 122 -3.431477 2 Cl s
56 2.772349 1 Ce dxx 129 -1.535607 2 Cl s
82 -1.167405 1 Ce fxxx 121 0.951877 2 Cl s
Vector 72 Occ=0.000000D+00 E= 8.532457D-01
MO Center= 6.5D-01, -8.1D-09, 4.5D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.396874 2 Cl s 23 3.032962 1 Ce px
121 -2.971090 2 Cl s 139 -2.763704 2 Cl px
56 -2.409418 1 Ce dxx 26 -2.158072 1 Ce px
151 -2.054855 2 Cl dyy 153 -2.053017 2 Cl dzz
92 -1.822356 1 Ce fxxx 85 -1.249569 1 Ce fxyy
Vector 73 Occ=0.000000D+00 E= 1.152612D+00
MO Center= -5.4D-01, -6.7D-05, -6.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.344514 1 Ce gyyzz 112 -0.829490 1 Ce gyyyy
116 -0.740200 1 Ce gzzzz 8 -0.315857 1 Ce s
53 0.219895 1 Ce dyy 105 -0.177332 1 Ce gxxyy
7 -0.167506 1 Ce s 50 0.142506 1 Ce dxx
55 0.092397 1 Ce dzz 49 0.089765 1 Ce dzz
Vector 74 Occ=0.000000D+00 E= 1.152673D+00
MO Center= -5.4D-01, -5.1D-05, -8.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.977528 1 Ce gyyyz 115 -2.937192 1 Ce gyzzz
106 0.145835 1 Ce gxxyz 110 0.068895 1 Ce gxyzz
54 -0.043961 1 Ce dyz 109 -0.034105 1 Ce gxyyz
Vector 75 Occ=0.000000D+00 E= 1.153396D+00
MO Center= -5.3D-01, 5.6D-05, 7.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.193629 1 Ce gxyzz 108 -2.170695 1 Ce gxyyy
103 -0.121742 1 Ce gxxxy 51 0.115066 1 Ce dxy
115 0.033704 1 Ce gyzzz 113 -0.032017 1 Ce gyyyz
114 0.032089 1 Ce gyyzz 57 0.025973 1 Ce dxy
45 -0.025782 1 Ce dxy
Vector 76 Occ=0.000000D+00 E= 1.153743D+00
MO Center= -5.3D-01, 4.0D-05, 4.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.292769 1 Ce gxyyz 111 -2.073093 1 Ce gxzzz
28 0.055506 1 Ce pz 101 -0.040236 1 Ce fzzz
104 0.034435 1 Ce gxxxz 94 -0.033058 1 Ce fxxz
114 0.032199 1 Ce gyyzz 89 -0.029514 1 Ce fyyz
25 0.028362 1 Ce pz 52 -0.027810 1 Ce dxz
Vector 77 Occ=0.000000D+00 E= 1.168675D+00
MO Center= -4.8D-01, 4.5D-06, -1.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.942117 1 Ce gxxyz 113 -0.906220 1 Ce gyyyz
115 -0.809671 1 Ce gyzzz 54 -0.331659 1 Ce dyz
152 -0.163791 2 Cl dyz 146 -0.123190 2 Cl dyz
96 0.103172 1 Ce fxyz 48 0.069112 1 Ce dyz
60 -0.036279 1 Ce dyz
Vector 78 Occ=0.000000D+00 E= 1.169428D+00
MO Center= -4.8D-01, 2.2D-06, 6.9D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.495393 1 Ce gxxzz 105 3.419349 1 Ce gxxyy
116 0.448415 1 Ce gzzzz 112 -0.437367 1 Ce gyyyy
26 0.164126 1 Ce px 53 -0.162315 1 Ce dyy
97 -0.142457 1 Ce fxzz 55 0.136651 1 Ce dzz
153 0.100572 2 Cl dzz 114 0.093115 1 Ce gyyzz
Vector 79 Occ=0.000000D+00 E= 1.241246D+00
MO Center= -5.4D-01, -1.0D-04, -6.9D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.184833 1 Ce dyz 113 -5.790428 1 Ce gyyyz
115 -5.817122 1 Ce gyzzz 106 -5.468738 1 Ce gxxyz
60 1.320889 1 Ce dyz 48 -1.232334 1 Ce dyz
36 -0.577387 1 Ce dyz 42 0.212630 1 Ce dyz
152 -0.027896 2 Cl dyz
Vector 80 Occ=0.000000D+00 E= 1.242761D+00
MO Center= -3.5D-01, 9.7D-05, -2.3D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.001956 1 Ce gxyyz 111 4.992867 1 Ce gxzzz
52 -3.523912 1 Ce dxz 58 -1.093810 1 Ce dxz
28 -0.836625 1 Ce pz 46 0.628584 1 Ce dxz
101 0.504475 1 Ce fzzz 99 0.501687 1 Ce fyyz
150 -0.420568 2 Cl dxz 34 0.280868 1 Ce dxz
Vector 81 Occ=0.000000D+00 E= 1.244111D+00
MO Center= -5.4D-01, -5.7D-05, -1.2D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -3.647237 1 Ce dzz 53 3.571566 1 Ce dyy
116 2.954226 1 Ce gzzzz 105 -2.883670 1 Ce gxxyy
112 -2.860035 1 Ce gyyyy 107 2.628685 1 Ce gxxzz
61 -0.676525 1 Ce dzz 59 0.642785 1 Ce dyy
47 -0.629225 1 Ce dyy 49 0.620000 1 Ce dzz
Vector 82 Occ=0.000000D+00 E= 1.246173D+00
MO Center= -3.4D-01, 3.2D-05, 6.6D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.932232 1 Ce gxyyy 110 4.932329 1 Ce gxyzz
51 -3.434669 1 Ce dxy 57 -1.068691 1 Ce dxy
27 -0.861760 1 Ce py 45 0.621547 1 Ce dxy
98 0.518911 1 Ce fyyy 100 0.516203 1 Ce fyzz
149 -0.427383 2 Cl dxy 140 0.277688 2 Cl py
Vector 83 Occ=0.000000D+00 E= 1.280586D+00
MO Center= -3.0D-01, 2.6D-05, 3.4D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.988579 1 Ce px 107 -3.557209 1 Ce gxxzz
105 -3.475949 1 Ce gxxyy 95 -2.488688 1 Ce fxyy
97 -2.485353 1 Ce fxzz 114 2.442099 1 Ce gyyzz
122 -2.260705 2 Cl s 50 1.952011 1 Ce dxx
92 -1.683718 1 Ce fxxx 9 1.615544 1 Ce s
Vector 84 Occ=0.000000D+00 E= 1.284291D+00
MO Center= -2.9D-01, 1.9D-06, 2.1D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -6.600321 1 Ce gxxxz 52 6.296002 1 Ce dxz
111 -4.009176 1 Ce gxzzz 109 -3.972320 1 Ce gxyyz
58 1.158915 1 Ce dxz 46 -1.077866 1 Ce dxz
28 -0.735055 1 Ce pz 34 -0.502828 1 Ce dxz
150 -0.396778 2 Cl dxz 99 0.394313 1 Ce fyyz
Vector 85 Occ=0.000000D+00 E= 1.290532D+00
MO Center= -3.0D-01, -1.3D-06, 2.5D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -6.623478 1 Ce gxxxy 51 6.411373 1 Ce dxy
110 -4.222173 1 Ce gxyzz 108 -4.078864 1 Ce gxyyy
57 1.173242 1 Ce dxy 45 -1.111624 1 Ce dxy
27 -0.742393 1 Ce py 33 -0.507796 1 Ce dxy
98 0.400592 1 Ce fyyy 100 0.400945 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.459398D+00
MO Center= 3.4D-01, -6.7D-06, -9.1D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.594610 2 Cl s 26 -5.567938 1 Ce px
95 3.205453 1 Ce fxyy 97 3.198357 1 Ce fxzz
9 3.155190 1 Ce s 102 -2.824786 1 Ce gxxxx
23 -2.689537 1 Ce px 50 2.696029 1 Ce dxx
92 2.571348 1 Ce fxxx 114 2.372571 1 Ce gyyzz
Vector 87 Occ=0.000000D+00 E= 1.645832D+00
MO Center= 1.8D+00, -5.8D-06, -8.4D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.820349 2 Cl s 26 5.037975 1 Ce px
148 -4.152368 2 Cl dxx 151 -3.812310 2 Cl dyy
153 -3.812422 2 Cl dzz 23 3.620458 1 Ce px
95 -3.540694 1 Ce fxyy 97 -3.541569 1 Ce fxzz
92 -2.674837 1 Ce fxxx 82 -2.568119 1 Ce fxxx
Vector 88 Occ=0.000000D+00 E= 1.675287D+00
MO Center= -5.5D-01, 2.0D-06, 3.3D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.141705 1 Ce pz 25 11.188976 1 Ce pz
94 -10.294340 1 Ce fxxz 99 -10.284972 1 Ce fyyz
101 -10.287048 1 Ce fzzz 84 -7.378374 1 Ce fxxz
89 -7.372233 1 Ce fyyz 91 -7.365259 1 Ce fzzz
19 -2.050065 1 Ce pz 74 -1.171792 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.678494D+00
MO Center= -5.5D-01, 3.5D-05, 7.8D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.121970 1 Ce py 24 11.259976 1 Ce py
93 -10.291190 1 Ce fxxy 98 -10.278649 1 Ce fyyy
100 -10.278999 1 Ce fyzz 83 -7.406427 1 Ce fxxy
88 -7.409188 1 Ce fyyy 90 -7.427139 1 Ce fyzz
18 -2.066080 1 Ce py 73 -1.181228 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.746801D+00
MO Center= -6.7D-01, -2.2D-05, -2.0D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.096318 1 Ce px 92 -11.591822 1 Ce fxxx
95 -10.811738 1 Ce fxyy 97 -10.808240 1 Ce fxzz
23 9.499640 1 Ce px 87 -6.808422 1 Ce fxzz
82 -6.754244 1 Ce fxxx 85 -6.776562 1 Ce fxyy
9 3.194835 1 Ce s 122 -2.095948 2 Cl s
Vector 91 Occ=0.000000D+00 E= 1.986579D+00
MO Center= -4.9D-01, -1.2D-05, -2.3D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.928114 1 Ce fxyz 96 -2.247601 1 Ce fxyz
66 -1.731347 1 Ce fxyz 76 -1.666385 1 Ce fxyz
146 0.246735 2 Cl dyz 152 -0.054793 2 Cl dyz
106 0.047570 1 Ce gxxyz
Vector 92 Occ=0.000000D+00 E= 1.991788D+00
MO Center= -4.9D-01, -4.0D-05, -4.9D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.458951 1 Ce fxyy 87 -2.462804 1 Ce fxzz
97 1.337420 1 Ce fxzz 95 -0.903515 1 Ce fxyy
67 0.881981 1 Ce fxzz 77 0.859676 1 Ce fxzz
65 -0.847990 1 Ce fxyy 75 -0.807842 1 Ce fxyy
26 -0.348373 1 Ce px 122 0.151623 2 Cl s
Vector 93 Occ=0.000000D+00 E= 1.992947D+00
MO Center= -5.4D-01, 4.1D-06, 4.9D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.050481 1 Ce fyyz 99 -1.437196 1 Ce fyyz
69 -1.081551 1 Ce fyyz 79 -1.048580 1 Ce fyyz
91 -1.004069 1 Ce fzzz 101 0.416439 1 Ce fzzz
71 0.348479 1 Ce fzzz 81 0.335460 1 Ce fzzz
84 -0.130726 1 Ce fxxz 87 -0.064463 1 Ce fxzz
Vector 94 Occ=0.000000D+00 E= 1.993268D+00
MO Center= -5.4D-01, 3.3D-05, 4.9D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.027362 1 Ce fyzz 100 -1.484181 1 Ce fyzz
70 -1.079541 1 Ce fyzz 80 -1.053531 1 Ce fyzz
88 -1.030836 1 Ce fyyy 98 0.376872 1 Ce fyyy
68 0.346037 1 Ce fyyy 78 0.325414 1 Ce fyyy
83 -0.172221 1 Ce fxxy 27 0.117231 1 Ce py
Vector 95 Occ=0.000000D+00 E= 2.041309D+00
MO Center= -4.2D-01, 6.8D-06, -1.0D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.155822 1 Ce fxxz 94 -1.412476 1 Ce fxxz
64 -1.071239 1 Ce fxxz 74 -1.005028 1 Ce fxxz
91 -0.797057 1 Ce fzzz 101 0.679722 1 Ce fzzz
89 -0.654718 1 Ce fyyz 99 0.618434 1 Ce fyyz
28 -0.569460 1 Ce pz 141 0.365760 2 Cl pz
Vector 96 Occ=0.000000D+00 E= 2.052646D+00
MO Center= -4.2D-01, 1.9D-07, 1.6D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.186676 1 Ce fxxy 93 -1.342731 1 Ce fxxy
63 -1.074571 1 Ce fxxy 73 -1.006593 1 Ce fxxy
88 -0.759336 1 Ce fyyy 98 0.727588 1 Ce fyyy
100 0.657663 1 Ce fyzz 27 -0.644611 1 Ce py
90 -0.601005 1 Ce fyzz 140 0.369190 2 Cl py
Vector 97 Occ=0.000000D+00 E= 2.179771D+00
MO Center= -3.5D-01, 7.0D-06, 1.4D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.400616 1 Ce px 122 -4.565252 2 Cl s
95 -4.018256 1 Ce fxyy 97 -3.964056 1 Ce fxzz
23 -2.096897 1 Ce px 85 2.040234 1 Ce fxyy
56 1.978604 1 Ce dxx 87 1.906077 1 Ce fxzz
82 -1.368024 1 Ce fxxx 139 1.372670 2 Cl px
Vector 98 Occ=0.000000D+00 E= 2.199053D+00
MO Center= 2.0D+00, -3.6D-07, -1.4D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.109344 2 Cl pz 135 1.968216 2 Cl pz
28 -1.399790 1 Ce pz 141 1.226037 2 Cl pz
94 0.986299 1 Ce fxxz 125 -0.778038 2 Cl pz
99 0.688968 1 Ce fyyz 101 0.689731 1 Ce fzzz
132 -0.583397 2 Cl pz 104 0.576781 1 Ce gxxxz
Vector 99 Occ=0.000000D+00 E= 2.199271D+00
MO Center= 2.0D+00, -8.4D-06, -1.8D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.108237 2 Cl py 134 1.966912 2 Cl py
27 -1.393278 1 Ce py 140 1.224417 2 Cl py
93 0.989164 1 Ce fxxy 124 -0.777446 2 Cl py
98 0.683496 1 Ce fyyy 100 0.685240 1 Ce fyzz
103 0.580119 1 Ce gxxxy 131 -0.582761 2 Cl py
Vector 100 Occ=0.000000D+00 E= 2.268048D+00
MO Center= -2.4D-02, 6.6D-07, -5.1D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.737182 1 Ce gxxzz 105 -3.695382 1 Ce gxxyy
8 3.668089 1 Ce s 114 -3.646515 1 Ce gyyzz
9 -2.879702 1 Ce s 55 2.170229 1 Ce dzz
53 2.110651 1 Ce dyy 50 1.944687 1 Ce dxx
49 -1.908065 1 Ce dzz 47 -1.882861 1 Ce dyy
Vector 101 Occ=0.000000D+00 E= 2.307019D+00
MO Center= 1.9D+00, -1.1D-07, 1.5D-07, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.901699 2 Cl dyz 152 -1.223681 2 Cl dyz
86 -0.748929 1 Ce fxyz 96 0.622398 1 Ce fxyz
106 0.520878 1 Ce gxxyz 66 0.227784 1 Ce fxyz
76 0.203935 1 Ce fxyz 113 -0.155418 1 Ce gyyyz
115 -0.155700 1 Ce gyzzz 60 0.115472 1 Ce dyz
Vector 102 Occ=0.000000D+00 E= 2.307089D+00
MO Center= 1.9D+00, -8.8D-08, 1.0D-06, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.951357 2 Cl dyy 147 -0.949797 2 Cl dzz
151 -0.619866 2 Cl dyy 153 0.603618 2 Cl dzz
85 -0.395472 1 Ce fxyy 87 0.363697 1 Ce fxzz
95 0.324555 1 Ce fxyy 97 -0.301887 1 Ce fxzz
107 -0.263716 1 Ce gxxzz 105 0.258234 1 Ce gxxyy
Vector 103 Occ=0.000000D+00 E= 2.471021D+00
MO Center= 1.6D+00, -4.2D-05, -7.9D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.592546 1 Ce px 122 -2.390927 2 Cl s
92 -2.115116 1 Ce fxxx 85 -1.840501 1 Ce fxyy
87 -1.824269 1 Ce fxzz 23 1.800771 1 Ce px
136 -1.668444 2 Cl px 9 -1.550781 1 Ce s
102 -1.277150 1 Ce gxxxx 8 1.269387 1 Ce s
Vector 104 Occ=0.000000D+00 E= 2.474494D+00
MO Center= 1.8D+00, 3.2D-07, 8.1D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.893367 2 Cl dxz 150 -1.637988 2 Cl dxz
104 -1.060130 1 Ce gxxxz 94 -0.840430 1 Ce fxxz
28 -0.825844 1 Ce pz 84 0.722895 1 Ce fxxz
99 0.551854 1 Ce fyyz 101 0.551444 1 Ce fzzz
58 -0.458290 1 Ce dxz 25 0.433960 1 Ce pz
Vector 105 Occ=0.000000D+00 E= 2.475027D+00
MO Center= 1.8D+00, 4.4D-05, 1.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.891560 2 Cl dxy 149 -1.638030 2 Cl dxy
103 -1.064206 1 Ce gxxxy 27 -0.842774 1 Ce py
93 -0.835504 1 Ce fxxy 83 0.746205 1 Ce fxxy
98 0.564396 1 Ce fyyy 100 0.562930 1 Ce fyzz
57 -0.459488 1 Ce dxy 24 0.420323 1 Ce py
Vector 106 Occ=0.000000D+00 E= 2.897766D+00
MO Center= 1.4D+00, 3.0D-06, 3.8D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -3.365194 2 Cl s 26 3.305916 1 Ce px
102 2.803375 1 Ce gxxxx 136 2.369864 2 Cl px
50 -1.991022 1 Ce dxx 95 -1.936428 1 Ce fxyy
97 -1.936359 1 Ce fxzz 121 1.792953 2 Cl s
133 -1.610681 2 Cl px 56 1.552019 1 Ce dxx
Vector 107 Occ=0.000000D+00 E= 3.726135D+00
MO Center= -6.1D-01, 4.7D-04, -2.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.171389 1 Ce pz 84 -14.320455 1 Ce fxxz
89 -14.315153 1 Ce fyyz 91 -14.314627 1 Ce fzzz
28 11.470838 1 Ce pz 22 8.934630 1 Ce pz
94 -7.978519 1 Ce fxxz 99 -7.980123 1 Ce fyyz
101 -7.980228 1 Ce fzzz 19 -5.442050 1 Ce pz
Vector 108 Occ=0.000000D+00 E= 3.734042D+00
MO Center= -5.8D-01, 1.7D-04, 1.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.314335 1 Ce py 83 -14.441268 1 Ce fxxy
88 -14.436837 1 Ce fyyy 90 -14.447366 1 Ce fyzz
27 11.545215 1 Ce py 21 9.067883 1 Ce py
93 -8.026230 1 Ce fxxy 98 -8.030871 1 Ce fyyy
100 -8.027952 1 Ce fyzz 18 -5.498873 1 Ce py
Vector 109 Occ=0.000000D+00 E= 3.734744D+00
MO Center= -5.4D-01, -5.6D-04, -1.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.329164 1 Ce dyz 106 -7.277051 1 Ce gxxyz
113 -7.299559 1 Ce gyyyz 115 -7.302997 1 Ce gyzzz
48 -6.673889 1 Ce dyz 42 1.903785 1 Ce dyz
60 0.757445 1 Ce dyz 24 0.697015 1 Ce py
36 0.575853 1 Ce dyz 83 -0.521304 1 Ce fxxy
Vector 110 Occ=0.000000D+00 E= 3.745236D+00
MO Center= -5.4D-01, -1.8D-04, 4.2D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.196929 1 Ce dzz 53 6.116679 1 Ce dyy
105 -3.683163 1 Ce gxxyy 116 3.665477 1 Ce gzzzz
112 -3.622698 1 Ce gyyyy 107 3.584273 1 Ce gxxzz
49 3.354321 1 Ce dzz 47 -3.321746 1 Ce dyy
43 -0.961382 1 Ce dzz 41 0.947841 1 Ce dyy
Vector 111 Occ=0.000000D+00 E= 3.759191D+00
MO Center= -4.6D-01, 1.0D-04, -2.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.408892 1 Ce dxz 104 -7.468239 1 Ce gxxxz
109 -7.377330 1 Ce gxyyz 111 -7.380703 1 Ce gxzzz
46 -6.652989 1 Ce dxz 25 -2.929265 1 Ce pz
84 2.236252 1 Ce fxxz 89 2.223092 1 Ce fyyz
91 2.221144 1 Ce fzzz 28 -1.911779 1 Ce pz
Vector 112 Occ=0.000000D+00 E= 3.771790D+00
MO Center= -4.0D-01, -2.6D-04, 4.5D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.904444 1 Ce px 82 -14.655041 1 Ce fxxx
85 -14.538758 1 Ce fxyy 87 -14.549863 1 Ce fxzz
26 13.929147 1 Ce px 95 -9.255158 1 Ce fxyy
97 -9.253794 1 Ce fxzz 20 9.042206 1 Ce px
92 -8.785991 1 Ce fxxx 17 -5.524322 1 Ce px
Vector 113 Occ=0.000000D+00 E= 3.777367D+00
MO Center= -4.9D-01, 2.6D-04, 1.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.498811 1 Ce dxy 103 -7.517796 1 Ce gxxxy
108 -7.425474 1 Ce gxyyy 110 -7.430234 1 Ce gxyzz
45 -6.717633 1 Ce dxy 39 1.907371 1 Ce dxy
24 -1.527056 1 Ce py 83 1.192087 1 Ce fxxy
88 1.172554 1 Ce fyyy 90 1.173763 1 Ce fyzz
Vector 114 Occ=0.000000D+00 E= 3.946304D+00
MO Center= -5.4D-01, -1.6D-06, 7.9D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 8.165374 1 Ce dxx 102 -5.609375 1 Ce gxxxx
114 4.541322 1 Ce gyyzz 44 -4.282632 1 Ce dxx
26 4.183293 1 Ce px 53 -4.072409 1 Ce dyy
55 -3.946923 1 Ce dzz 92 -3.272012 1 Ce fxxx
23 3.183523 1 Ce px 85 -2.608447 1 Ce fxyy
Vector 115 Occ=0.000000D+00 E= 4.413601D+00
MO Center= 1.9D+00, -1.4D-07, -2.1D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.764118 2 Cl s 121 7.123248 2 Cl s
151 -4.008220 2 Cl dyy 153 -4.008168 2 Cl dzz
148 -3.930696 2 Cl dxx 120 -3.629928 2 Cl s
142 -3.210415 2 Cl dxx 145 -3.191260 2 Cl dyy
147 -3.191277 2 Cl dzz 26 -2.906156 1 Ce px
Vector 116 Occ=0.000000D+00 E= 6.435696D+00
MO Center= -5.4D-01, -2.7D-06, -1.3D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.828817 1 Ce fxyz 66 -3.819847 1 Ce fxyz
86 -3.562438 1 Ce fxyz 96 1.098141 1 Ce fxyz
152 -0.050998 2 Cl dyz 80 -0.043133 1 Ce fyzz
70 0.027535 1 Ce fyzz
Vector 117 Occ=0.000000D+00 E= 6.440187D+00
MO Center= -5.4D-01, -3.1D-05, 1.2D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.691070 1 Ce fyzz 70 -2.388620 1 Ce fyzz
90 -2.076395 1 Ce fyzz 78 -1.039515 1 Ce fyyy
88 0.804827 1 Ce fyyy 100 0.744941 1 Ce fyzz
68 0.716513 1 Ce fyyy 83 0.373225 1 Ce fxxy
73 -0.312963 1 Ce fxxy 63 0.235866 1 Ce fxxy
Vector 118 Occ=0.000000D+00 E= 6.442280D+00
MO Center= -5.4D-01, 2.8D-05, -2.9D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.146197 1 Ce fxzz 75 -2.659653 1 Ce fxyy
67 -2.027194 1 Ce fxzz 65 1.777977 1 Ce fxyy
85 1.777340 1 Ce fxyy 87 -1.769522 1 Ce fxzz
97 0.753015 1 Ce fxzz 95 -0.340118 1 Ce fxyy
26 -0.300748 1 Ce px 82 0.227442 1 Ce fxxx
Vector 119 Occ=0.000000D+00 E= 6.445041D+00
MO Center= -5.4D-01, -5.4D-06, 2.5D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.674495 1 Ce fyyz 69 -2.414452 1 Ce fyyz
89 -2.263947 1 Ce fyyz 81 -0.977282 1 Ce fzzz
74 -0.773389 1 Ce fxxz 99 0.705174 1 Ce fyyz
71 0.639205 1 Ce fzzz 91 0.567916 1 Ce fzzz
64 0.497256 1 Ce fxxz 84 0.467344 1 Ce fxxz
Vector 120 Occ=0.000000D+00 E= 6.475034D+00
MO Center= -5.4D-01, 6.6D-06, 1.2D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.652705 1 Ce fxxz 64 -2.361815 1 Ce fxxz
84 -2.242060 1 Ce fxxz 81 -1.140173 1 Ce fzzz
91 0.779074 1 Ce fzzz 94 0.772653 1 Ce fxxz
71 0.750819 1 Ce fzzz 101 -0.331475 1 Ce fzzz
28 0.208173 1 Ce pz 89 0.184015 1 Ce fyyz
Vector 121 Occ=0.000000D+00 E= 6.500221D+00
MO Center= -5.4D-01, 8.0D-06, 8.4D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.699903 1 Ce fxxy 63 -2.402698 1 Ce fxxy
83 -2.317562 1 Ce fxxy 78 -1.041015 1 Ce fyyy
93 0.765928 1 Ce fxxy 68 0.676533 1 Ce fyyy
88 0.668910 1 Ce fyyy 80 -0.574942 1 Ce fyzz
90 0.386099 1 Ce fyzz 70 0.370148 1 Ce fyzz
Vector 122 Occ=0.000000D+00 E= 6.567025D+00
MO Center= -5.3D-01, -5.3D-06, -7.3D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.522272 1 Ce fxyy 26 2.382079 1 Ce px
77 -2.029924 1 Ce fxzz 122 -1.923861 2 Cl s
85 1.747497 1 Ce fxyy 95 -1.696379 1 Ce fxyy
65 1.628682 1 Ce fxyy 97 -1.605166 1 Ce fxzz
72 1.570039 1 Ce fxxx 87 1.448886 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.326658D+00
MO Center= -5.3D-01, 3.0D-06, 2.7D-06, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.202205 1 Ce gxxzz 105 -3.180554 1 Ce gxxyy
44 -3.026357 1 Ce dxx 8 3.010603 1 Ce s
114 -2.949150 1 Ce gyyzz 49 -2.865495 1 Ce dzz
47 -2.836908 1 Ce dyy 50 2.576389 1 Ce dxx
5 2.481476 1 Ce s 4 -2.360090 1 Ce s
Vector 124 Occ=0.000000D+00 E= 8.009959D+00
MO Center= -5.4D-01, 7.1D-07, -1.9D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.531502 1 Ce pz 25 17.218069 1 Ce pz
84 -15.631676 1 Ce fxxz 89 -15.621758 1 Ce fyyz
91 -15.622176 1 Ce fzzz 19 -11.905931 1 Ce pz
28 7.527112 1 Ce pz 74 -6.658117 1 Ce fxxz
79 -6.675594 1 Ce fyyz 81 -6.675209 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 8.024427D+00
MO Center= -5.4D-01, -2.1D-05, 3.0D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.517347 1 Ce py 24 17.183463 1 Ce py
83 -15.600520 1 Ce fxxy 88 -15.593722 1 Ce fyyy
90 -15.612000 1 Ce fyzz 18 -11.891949 1 Ce py
27 7.510308 1 Ce py 73 -6.665727 1 Ce fxxy
78 -6.678731 1 Ce fyyy 80 -6.650219 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.045532D+00
MO Center= -5.3D-01, 1.7D-05, 1.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.716753 1 Ce px 23 17.313205 1 Ce px
82 -16.041106 1 Ce fxxx 85 -15.957086 1 Ce fxyy
87 -15.977766 1 Ce fxzz 17 -12.100838 1 Ce px
26 9.348868 1 Ce px 75 -6.771255 1 Ce fxyy
77 -6.738961 1 Ce fxzz 72 -6.699787 1 Ce fxxx
Vector 127 Occ=0.000000D+00 E= 1.056239D+01
MO Center= -5.4D-01, -1.4D-05, -1.4D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.495181 1 Ce dyz 48 -7.276174 1 Ce dyz
42 7.036081 1 Ce dyz 106 -4.703158 1 Ce gxxyz
113 -4.707340 1 Ce gyyyz 115 -4.707791 1 Ce gyzzz
36 -3.507509 1 Ce dyz 60 0.400617 1 Ce dyz
52 -0.043112 1 Ce dxz 51 -0.040020 1 Ce dxy
Vector 128 Occ=0.000000D+00 E= 1.057283D+01
MO Center= -5.4D-01, 1.3D-05, 2.3D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.679079 1 Ce dxz 46 -7.359057 1 Ce dxz
40 7.065610 1 Ce dxz 104 -4.867109 1 Ce gxxxz
109 -4.834537 1 Ce gxyyz 111 -4.834917 1 Ce gxzzz
34 -3.511151 1 Ce dxz 58 0.470085 1 Ce dxz
22 -0.090281 1 Ce pz 28 -0.089315 1 Ce pz
Vector 129 Occ=0.000000D+00 E= 1.058065D+01
MO Center= -5.4D-01, -4.2D-06, -2.0D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.276275 1 Ce dzz 53 4.207969 1 Ce dyy
49 3.656406 1 Ce dzz 47 -3.613232 1 Ce dyy
43 -3.539947 1 Ce dzz 41 3.493743 1 Ce dyy
105 -2.381210 1 Ce gxxyy 116 2.368024 1 Ce gzzzz
112 -2.332998 1 Ce gyyyy 107 2.316046 1 Ce gxxzz
Vector 130 Occ=0.000000D+00 E= 1.060064D+01
MO Center= -5.4D-01, 4.7D-06, 1.1D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.663429 1 Ce dxy 45 -7.350488 1 Ce dxy
39 7.063461 1 Ce dxy 103 -4.857608 1 Ce gxxxy
108 -4.825289 1 Ce gxyyy 110 -4.825553 1 Ce gxyzz
33 -3.511952 1 Ce dxy 57 0.468957 1 Ce dxy
27 -0.082320 1 Ce py 21 -0.078180 1 Ce py
Vector 131 Occ=0.000000D+00 E= 1.071794D+01
MO Center= -5.4D-01, -9.4D-07, -5.3D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.644334 1 Ce dxx 44 -4.630045 1 Ce dxx
38 4.193494 1 Ce dxx 102 -3.456325 1 Ce gxxxx
114 3.007970 1 Ce gyyzz 53 -2.841672 1 Ce dyy
55 -2.722444 1 Ce dzz 47 2.168397 1 Ce dyy
41 -2.105304 1 Ce dyy 32 -2.064487 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.426393D+01
MO Center= 2.0D+00, -9.4D-10, -2.1D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.901235 2 Cl s 122 4.252706 2 Cl s
119 -3.152345 2 Cl s 142 -2.539819 2 Cl dxx
145 -2.534371 2 Cl dyy 147 -2.534370 2 Cl dzz
151 -1.825600 2 Cl dyy 153 -1.825603 2 Cl dzz
148 -1.805367 2 Cl dxx 120 1.421809 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.695677D+01
MO Center= -5.4D-01, -1.8D-08, -2.6D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.447574 1 Ce pz 74 -16.225861 1 Ce fxxz
79 -16.224073 1 Ce fyyz 81 -16.223455 1 Ce fzzz
25 12.341210 1 Ce pz 84 -12.270867 1 Ce fxxz
89 -12.272124 1 Ce fyyz 91 -12.272602 1 Ce fzzz
19 10.007409 1 Ce pz 16 8.632920 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.698107D+01
MO Center= -5.4D-01, -3.8D-06, -8.9D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.438782 1 Ce py 73 -16.223353 1 Ce fxxy
78 -16.221327 1 Ce fyyy 80 -16.220312 1 Ce fyzz
24 12.331893 1 Ce py 83 -12.263287 1 Ce fxxy
88 -12.264687 1 Ce fyyy 90 -12.265279 1 Ce fyzz
18 10.011468 1 Ce py 15 8.632313 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.700756D+01
MO Center= -5.4D-01, 3.7D-06, 2.6D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.728017 1 Ce px 72 -16.321129 1 Ce fxxx
75 -16.334236 1 Ce fxyy 77 -16.332965 1 Ce fxzz
82 -12.612684 1 Ce fxxx 85 -12.583195 1 Ce fxyy
87 -12.583940 1 Ce fxzz 23 12.474063 1 Ce px
17 9.860308 1 Ce px 14 8.657595 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.468457D+01
MO Center= -5.3D-01, -4.8D-08, -4.6D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.975570 1 Ce s 4 -24.665466 1 Ce s
32 -12.810472 1 Ce dxx 35 -12.789904 1 Ce dyy
37 -12.790222 1 Ce dzz 3 12.287690 1 Ce s
2 -4.673051 1 Ce s 6 4.468228 1 Ce s
7 2.729558 1 Ce s 44 -2.126231 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.583041D+01
MO Center= 2.0D+00, -1.6D-09, 8.6D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.441681 2 Cl py 124 3.406339 2 Cl py
134 -2.416717 2 Cl py 137 1.259251 2 Cl py
140 -0.606700 2 Cl py 27 0.480133 1 Ce py
93 -0.299571 1 Ce fxxy 131 0.295018 2 Cl py
98 -0.232186 1 Ce fyyy 100 -0.232181 1 Ce fyzz
Vector 138 Occ=0.000000D+00 E= 2.583049D+01
MO Center= 2.0D+00, 3.3D-11, 5.0D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.441681 2 Cl pz 125 3.406338 2 Cl pz
135 -2.416711 2 Cl pz 138 1.259243 2 Cl pz
141 -0.606694 2 Cl pz 28 0.480137 1 Ce pz
94 -0.299593 1 Ce fxxz 132 0.295011 2 Cl pz
99 -0.232185 1 Ce fyyz 101 -0.232198 1 Ce fzzz
Vector 139 Occ=0.000000D+00 E= 2.685867D+01
MO Center= 2.0D+00, 1.2D-08, 1.5D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.532285 2 Cl px 126 3.534820 2 Cl px
133 -2.693626 2 Cl px 136 1.757724 2 Cl px
5 -1.167181 1 Ce s 102 0.977256 1 Ce gxxxx
50 -0.912116 1 Ce dxx 4 0.864650 1 Ce s
121 0.592048 2 Cl s 26 0.545846 1 Ce px
Vector 140 Occ=0.000000D+00 E= 6.307947D+01
MO Center= -5.4D-01, 4.1D-10, -5.2D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.780076 1 Ce pz 16 7.735974 1 Ce pz
19 7.665734 1 Ce pz 74 -7.209049 1 Ce fxxz
79 -7.209189 1 Ce fyyz 81 -7.209115 1 Ce fzzz
25 4.543696 1 Ce pz 84 -4.484414 1 Ce fxxz
89 -4.484054 1 Ce fyyz 91 -4.484104 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.309575D+01
MO Center= -5.4D-01, -8.3D-07, -3.1D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.781807 1 Ce py 15 7.730408 1 Ce py
18 7.670970 1 Ce py 73 -7.212296 1 Ce fxxy
78 -7.212407 1 Ce fyyy 80 -7.212331 1 Ce fyzz
24 4.543769 1 Ce py 83 -4.484725 1 Ce fxxy
88 -4.484383 1 Ce fyyy 90 -4.484442 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.310828D+01
MO Center= -5.4D-01, 7.9D-07, 4.9D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.899945 1 Ce px 14 7.758691 1 Ce px
17 7.628821 1 Ce px 72 -7.260705 1 Ce fxxx
75 -7.265227 1 Ce fxyy 77 -7.265121 1 Ce fxzz
82 -4.620528 1 Ce fxxx 23 4.596077 1 Ce px
85 -4.610180 1 Ce fxyy 87 -4.610256 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.712518D+01
MO Center= -5.4D-01, 3.4D-08, 3.2D-08, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.321813 1 Ce s 4 -33.985168 1 Ce s
3 24.286133 1 Ce s 32 -12.945310 1 Ce dxx
35 -12.937344 1 Ce dyy 37 -12.937342 1 Ce dzz
2 -11.017949 1 Ce s 6 3.099461 1 Ce s
7 2.638702 1 Ce s 8 -2.283131 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.339981D+02
MO Center= -5.4D-01, 1.5D-08, 1.5D-08, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.969465 1 Ce s 5 9.590775 1 Ce s
4 -9.225788 1 Ce s 2 -6.664920 1 Ce s
32 -2.879731 1 Ce dxx 35 -2.878420 1 Ce dyy
37 -2.878407 1 Ce dzz 1 1.211827 1 Ce s
8 -0.838938 1 Ce s 7 0.454166 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.665024D+02
MO Center= -5.4D-01, 1.5D-07, 5.9D-11, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.789695 1 Ce py 63 25.915415 1 Ce fxxy
68 25.915411 1 Ce fyyy 70 25.915274 1 Ce fyzz
18 -21.863712 1 Ce py 73 15.386816 1 Ce fxxy
78 15.386968 1 Ce fyyy 80 15.387087 1 Ce fyzz
21 -10.447973 1 Ce py 83 4.042820 1 Ce fxxy
Vector 146 Occ=0.000000D+00 E= 1.665189D+02
MO Center= -5.4D-01, -1.6D-11, -1.9D-07, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.788091 1 Ce pz 64 25.914845 1 Ce fxxz
69 25.914815 1 Ce fyyz 71 25.914819 1 Ce fzzz
19 -21.865083 1 Ce pz 74 15.388377 1 Ce fxxz
79 15.388547 1 Ce fyyz 81 15.388549 1 Ce fzzz
22 -10.450085 1 Ce pz 84 4.043937 1 Ce fxxz
Vector 147 Occ=0.000000D+00 E= 1.665301D+02
MO Center= -5.4D-01, -1.5D-07, 1.9D-07, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.777314 1 Ce px 62 25.917139 1 Ce fxxx
65 25.916322 1 Ce fxyy 67 25.916212 1 Ce fxzz
17 -21.846273 1 Ce px 72 15.421493 1 Ce fxxx
75 15.424585 1 Ce fxyy 77 15.424687 1 Ce fxzz
20 -10.523619 1 Ce px 82 4.127214 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.212671D+02
MO Center= 2.0D+00, 1.9D-11, 5.1D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978341 2 Cl s 119 -1.762663 2 Cl s
117 -1.555302 2 Cl s 121 1.117584 2 Cl s
122 0.973312 2 Cl s 120 0.788135 2 Cl s
142 -0.610490 2 Cl dxx 145 -0.609517 2 Cl dyy
147 -0.609517 2 Cl dzz 151 -0.414075 2 Cl dyy
Vector 149 Occ=0.000000D+00 E= 2.545672D+02
MO Center= -5.4D-01, -5.9D-09, -7.2D-09, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.307376 1 Ce s 3 22.810812 1 Ce s
4 -21.704134 1 Ce s 2 -12.502501 1 Ce s
32 -7.252687 1 Ce dxx 35 -7.248660 1 Ce dyy
37 -7.248643 1 Ce dzz 8 -1.767412 1 Ce s
7 1.258309 1 Ce s 50 0.997028 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.632466D+02
MO Center= -5.4D-01, -7.3D-10, -7.7D-10, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.767043 1 Ce s 5 19.080496 1 Ce s
4 -18.170813 1 Ce s 2 -17.884553 1 Ce s
32 -5.686181 1 Ce dxx 35 -5.683039 1 Ce dyy
37 -5.683053 1 Ce dzz 1 1.916253 1 Ce s
8 -1.740911 1 Ce s 50 0.918452 1 Ce dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 9 8 14
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.801
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 12 11 10 15 16 17 18 19 20
overlap 1.000 0.801 1.000 1.000 1.000 0.992 1.000 1.000 0.992 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 41 42 23 24 25 26 27 28
overlap 0.999 0.998 0.956 0.911 0.996 0.999 0.996 0.993 0.970 0.997
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 30 31 32 37 34 38 35 39 40
overlap 0.994 0.978 0.984 0.980 0.999 0.942 0.762 0.722 0.964 0.736
alpha 41 42 43 44 45 46 47 48 49 50
beta 33 36 45 43 44 46 47 48 49 51
overlap 0.769 0.987 0.960 0.998 0.993 0.995 0.995 0.999 0.997 0.998
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 55 53 54 56 57 59 58 62
overlap 0.993 0.998 0.928 0.990 0.971 0.999 0.999 0.954 0.970 0.945
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 61 63 64 65 66 67 68 70 69
overlap 1.000 0.995 1.000 0.998 0.996 1.000 0.999 0.995 0.993 0.998
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 76 75 78 77 79 81
overlap 1.000 1.000 0.991 1.000 1.000 1.000 0.992 0.999 0.999 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 83 84 85 86 87 88 89 90
overlap 0.996 0.999 0.998 0.994 0.999 1.000 1.000 1.000 1.000 0.999
alpha 91 92 93 94 95 96 97 98 99 100
beta 93 94 92 91 96 95 97 98 99 100
overlap 0.985 1.000 0.999 1.000 0.999 0.986 0.999 1.000 1.000 0.999
alpha 101 102 103 104 105 106 107 108 109 110
beta 102 101 103 104 105 106 110 107 108 109
overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.940 0.943
alpha 111 112 113 114 115 116 117 118 119 120
beta 113 111 112 114 115 119 121 116 118 117
overlap 0.998 0.999 0.999 0.999 1.000 0.888 0.966 1.000 0.999 0.965
alpha 121 122 123 124 125 126 127 128 129 130
beta 120 122 123 124 125 126 129 127 128 130
overlap 0.888 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 138 137 139 140
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 146 145 147 148 149 150
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha
beta
overlap
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
center of mass
--------------
x = -0.05850421 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 641.141051448933 0.000000000000
0.000000000000 0.000000000000 641.141051448933
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -24.000000 -22.000000 47.000000
1 1 0 0 -3.080150 -17.161920 -19.558968 33.640739
1 0 1 0 0.000096 0.000118 -0.000022 0.000000
1 0 0 1 0.000138 0.000160 -0.000022 0.000000
2 2 0 0 -29.280785 -152.874049 -149.162664 272.755928
2 1 1 0 -0.000082 -0.000196 0.000115 0.000000
2 1 0 1 -0.000458 -0.000641 0.000182 0.000000
2 0 2 0 -25.780763 -13.607613 -12.173149 0.000000
2 0 1 1 -0.000412 -0.000477 0.000065 0.000000
2 0 0 2 -25.505598 -13.289153 -12.216445 0.000000
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-155562-perm/dft-m06-2x-155562.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 310.7 date: Sat May 7 08:24:01 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89614E-08
Largest S eigenvalue : 9.86832E-06
Time after variat. SCF: 312.9
Time prior to 1st pass: 312.9
Total DFT energy = -934.903379946698
One electron energy = -1657.420648073867
Coulomb energy = 674.155456619743
Exchange-Corr. energy = -58.395218101083
Nuclear repulsion energy = 106.757029608509
Numeric. integr. density = 45.999999337458
Total iterative time = 6.8s
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -1.005781 0.000000 0.000000 0.001278 -0.000002 -0.000002
2 Cl 3.771422 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 327.3 date: Sat May 7 08:24:18 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89694E-08
Largest S eigenvalue : 9.87204E-06
Time after variat. SCF: 329.0
Time prior to 1st pass: 329.0
Total DFT energy = -934.903379885782
One electron energy = -1656.527425269648
Coulomb energy = 673.705184443560
Exchange-Corr. energy = -58.393088357656
Nuclear repulsion energy = 106.311949297963
Numeric. integr. density = 45.999999267698
Total iterative time = 6.7s
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -1.025781 0.000000 0.000000 -0.001273 -0.000002 -0.000002
2 Cl 3.771422 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 343.1 date: Sat May 7 08:24:33 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89655E-08
Largest S eigenvalue : 9.87017E-06
Time after variat. SCF: 344.9
Time prior to 1st pass: 344.9
Total DFT energy = -934.903385329181
One electron energy = -1656.972672833713
Coulomb energy = 673.929641838730
Exchange-Corr. energy = -58.394146492198
Nuclear repulsion energy = 106.533792158000
Numeric. integr. density = 45.999999315939
Total iterative time = 6.9s
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -1.015781 0.010000 0.000000 -0.000009 0.000007 -0.000002
2 Cl 3.771422 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 359.2 date: Sat May 7 08:24:49 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89655E-08
Largest S eigenvalue : 9.87017E-06
Time after variat. SCF: 360.9
Time prior to 1st pass: 361.0
Total DFT energy = -934.903385360712
One electron energy = -1656.972674805837
Coulomb energy = 673.929643984151
Exchange-Corr. energy = -58.394146697026
Nuclear repulsion energy = 106.533792158000
Numeric. integr. density = 45.999999315742
Total iterative time = 7.0s
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -1.015781 -0.010000 0.000000 -0.000011 -0.000012 -0.000002
2 Cl 3.771422 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 375.3 date: Sat May 7 08:25:06 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89655E-08
Largest S eigenvalue : 9.87017E-06
Time after variat. SCF: 377.1
Time prior to 1st pass: 377.1
Total DFT energy = -934.903385368692
One electron energy = -1656.972674738066
Coulomb energy = 673.929643888049
Exchange-Corr. energy = -58.394146676675
Nuclear repulsion energy = 106.533792158000
Numeric. integr. density = 45.999999316037
Total iterative time = 6.8s
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -1.015781 0.000000 0.010000 -0.000009 -0.000002 0.000007
2 Cl 3.771422 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 391.6 date: Sat May 7 08:25:22 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89655E-08
Largest S eigenvalue : 9.87017E-06
Time after variat. SCF: 393.4
Time prior to 1st pass: 393.5
Total DFT energy = -934.903385448996
One electron energy = -1656.972676579778
Coulomb energy = 673.929645910938
Exchange-Corr. energy = -58.394146938156
Nuclear repulsion energy = 106.533792158000
Numeric. integr. density = 45.999999315952
Total iterative time = 6.8s
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -1.015781 0.000000 -0.010000 -0.000009 -0.000002 -0.000012
2 Cl 3.771422 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 408.2 date: Sat May 7 08:25:39 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89694E-08
Largest S eigenvalue : 9.87204E-06
Time after variat. SCF: 410.1
Time prior to 1st pass: 410.1
Total DFT energy = -934.903379877509
One electron energy = -1656.527425268147
Coulomb energy = 673.705184450161
Exchange-Corr. energy = -58.393088357486
Nuclear repulsion energy = 106.311949297963
Numeric. integr. density = 45.999999267698
Total iterative time = 6.8s
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -1.015781 0.000000 0.000000 -0.001273 -0.000002 -0.000002
2 Cl 3.781422 0.000000 0.000000 0.001273 0.000002 0.000002
atom: 2 xyz: 1(-) wall time: 424.5 date: Sat May 7 08:25:55 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89614E-08
Largest S eigenvalue : 9.86832E-06
Time after variat. SCF: 426.2
Time prior to 1st pass: 426.3
Total DFT energy = -934.903379940203
One electron energy = -1657.420648074780
Coulomb energy = 674.155456627018
Exchange-Corr. energy = -58.395218100951
Nuclear repulsion energy = 106.757029608509
Numeric. integr. density = 45.999999337458
Total iterative time = 6.6s
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -1.015781 0.000000 0.000000 0.001278 -0.000002 -0.000002
2 Cl 3.761422 0.000000 0.000000 -0.001278 0.000002 0.000002
atom: 2 xyz: 2(+) wall time: 440.2 date: Sat May 7 08:26:10 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89655E-08
Largest S eigenvalue : 9.87017E-06
Time after variat. SCF: 442.0
Time prior to 1st pass: 442.1
Total DFT energy = -934.903385351976
One electron energy = -1656.972674803158
Coulomb energy = 673.929643989901
Exchange-Corr. energy = -58.394146696719
Nuclear repulsion energy = 106.533792158000
Numeric. integr. density = 45.999999315775
Total iterative time = 7.1s
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -1.015781 0.000000 0.000000 -0.000011 -0.000012 -0.000002
2 Cl 3.771422 0.010000 0.000000 0.000011 0.000012 0.000002
atom: 2 xyz: 2(-) wall time: 456.5 date: Sat May 7 08:26:27 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89655E-08
Largest S eigenvalue : 9.87017E-06
Time after variat. SCF: 458.3
Time prior to 1st pass: 458.3
Total DFT energy = -934.903385320443
One electron energy = -1656.972672830778
Coulomb energy = 673.929641844203
Exchange-Corr. energy = -58.394146491869
Nuclear repulsion energy = 106.533792158000
Numeric. integr. density = 45.999999315939
Total iterative time = 6.6s
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -1.015781 0.000000 0.000000 -0.000009 0.000007 -0.000002
2 Cl 3.771422 -0.010000 0.000000 0.000009 -0.000007 0.000002
atom: 2 xyz: 3(+) wall time: 472.3 date: Sat May 7 08:26:43 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89655E-08
Largest S eigenvalue : 9.87017E-06
Time after variat. SCF: 474.0
Time prior to 1st pass: 474.1
Total DFT energy = -934.903385440264
One electron energy = -1656.972676576487
Coulomb energy = 673.929645916020
Exchange-Corr. energy = -58.394146937796
Nuclear repulsion energy = 106.533792158000
Numeric. integr. density = 45.999999315952
Total iterative time = 7.3s
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -1.015781 0.000000 0.000000 -0.000009 -0.000002 -0.000012
2 Cl 3.771422 0.000000 0.010000 0.000009 0.000002 0.000012
atom: 2 xyz: 3(-) wall time: 488.5 date: Sat May 7 08:26:59 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89655E-08
Largest S eigenvalue : 9.87017E-06
Time after variat. SCF: 490.3
Time prior to 1st pass: 490.3
Total DFT energy = -934.903385359952
One electron energy = -1656.972674735387
Coulomb energy = 673.929643893798
Exchange-Corr. energy = -58.394146676363
Nuclear repulsion energy = 106.533792158000
Numeric. integr. density = 45.999999316037
Total iterative time = 6.7s
--------------------------
Expectation value of S2:
--------------------------
= 2.0015 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -1.015781 0.000000 0.000000 -0.000009 -0.000002 0.000007
2 Cl 3.771422 0.000000 -0.010000 0.000009 0.000002 -0.000007
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.1275 0.0000 -0.0000 -0.1275 -0.0001 0.0000
2 0.0000 0.0010 -0.0000 0.0000 -0.0010 0.0000
3 -0.0000 -0.0000 0.0010 0.0000 0.0000 -0.0010
4 -0.1275 0.0000 0.0000 0.1275 0.0000 -0.0000
5 -0.0001 -0.0010 0.0000 0.0000 0.0010 -0.0000
6 0.0000 0.0000 -0.0010 -0.0000 -0.0000 0.0010
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 2.3613 [ 11.3420]
d_dipole_x/ = 0.0000 [ 0.0002]
d_dipole_x/ = 0.0000 [ 0.0001]
d_dipole_x/ = -1.3613 [ -6.5388]
d_dipole_x/ = -0.0000 [ -0.0002]
d_dipole_x/ = -0.0000 [ -0.0001]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0000 [ 0.0001]
d_dipole_y/ = 1.4390 [ 6.9118]
d_dipole_y/ = -0.0000 [ -0.0001]
d_dipole_y/ = -0.0000 [ -0.0001]
d_dipole_y/ = -0.4390 [ -2.1086]
d_dipole_y/ = 0.0000 [ 0.0001]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = -0.0000 [ -0.0001]
d_dipole_z/ = 1.4486 [ 6.9581]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.0000 [ 0.0001]
d_dipole_z/ = -0.4486 [ -2.1549]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-155562-perm/dft-m06-2x-155562.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-155562-perm/dft-m06-2x-155562.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-155562-perm/dft-m06-2x-155562.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
--------------------------------------------------------------------------
Ce 1 -1.0157811D+00 0.0000000D+00 0.0000000D+00 1.3990530D+02
Cl 2 3.7714219D+00 0.0000000D+00 0.0000000D+00 3.4968850D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 9.11664D-01
2 2.94497D-04 6.80340D-03
3 -4.54969D-06 -7.11635D-07 7.04539D-03
4 -1.82352D+00 1.77759D-05 1.16696D-05 3.64743D+00
5 -1.19589D-03 -1.36083D-02 1.54347D-06 1.17824D-03 2.72194D-02
6 6.53256D-06 1.30337D-06 -1.40923D-02 -1.82037D-05 -2.84715D-06 2.81876D-02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.53 -0.05 -0.01 29.99 30.51 347.09
1 0.07561 0.00002 0.00002 0.00134 -0.00000 -0.03781
2 -0.00065 -0.07562 -0.00032 0.03780 0.00011 -0.00000
3 -0.00002 -0.00032 0.07562 0.00011 -0.03781 0.00000
4 0.07561 0.00004 0.00002 0.00140 -0.00000 0.15126
5 0.00272 -0.07562 -0.00032 -0.15123 -0.00044 0.00006
6 -0.00001 -0.00032 0.07562 -0.00044 0.15126 -0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.533 || 0.363 -0.010 -0.000
2 -0.047 || 0.000 0.363 0.002
3 -0.005 || 0.000 -0.002 0.363
4 29.989 || -0.006 -0.580 -0.002
5 30.513 || -0.000 0.002 -0.589
6 347.091 || -1.418 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.533 || 0.005721 0.132 5.577 2.563
2 -0.047 || 0.005718 0.132 5.575 2.562
3 -0.005 || 0.005718 0.132 5.575 2.562
4 29.989 || 0.014591 0.337 14.224 6.537
5 30.513 || 0.015037 0.347 14.659 6.737
6 347.091 || 0.087135 2.010 84.943 39.039
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:7.7047D-34
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 9.11663D-01
2 4.84346D-20 0.00000D+00
3 1.13519D-21 0.00000D+00 0.00000D+00
4 -1.82352D+00 -8.77972D-20 -1.51374D-21 3.64743D+00
5 4.84398D-20 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00
6 1.13531D-21 0.00000D+00 3.10015D-18 -7.56953D-22 0.00000D+00 0.00000D+00
center of mass
--------------
x = -0.05850421 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 641.141051448933 0.000000000000
0.000000000000 0.000000000000 641.141051448933
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.093895 cm-1 ( 0.135091 K)
C= 0.093895 cm-1 ( 0.135091 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 0.496 kcal/mol ( 0.000790 au)
Thermal correction to Energy = 2.205 kcal/mol ( 0.003514 au)
Thermal correction to Enthalpy = 2.797 kcal/mol ( 0.004458 au)
Total Entropy = 59.824 cal/mol-K
- Translational = 41.365 cal/mol-K (mol. weight = 174.8742)
- Rotational = 17.280 cal/mol-K (symmetry # = 1)
- Vibrational = 1.179 cal/mol-K
Cv (constant volume heat capacity) = 6.546 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 1.580 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 0.00 347.09
1 0.07562 0.00000 0.00000 0.00002 0.00000 -0.03781
2 0.00000 0.00000 0.08454 0.00000 0.00000 0.00000
3 0.00000 0.05978 0.00000 0.00000 0.05978 0.00000
4 0.07562 0.00000 0.00000 0.00002 0.00000 0.15126
5 -0.00004 0.00000 0.00000 0.16911 0.00000 0.00000
6 0.00000 -0.11958 0.00000 0.00000 0.11958 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.363 0.000 -0.000
2 -0.000 || -0.000 0.000 -0.674
3 0.000 || 0.000 0.584 -0.000
4 0.000 || 0.000 -0.357 0.000
5 0.000 || -0.000 0.000 0.158
6 347.091 || -1.418 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.005718 0.132 5.575 2.562
2 -0.000 || 0.019670 0.454 19.175 8.812
3 0.000 || 0.014801 0.341 14.429 6.631
4 0.000 || 0.005511 0.127 5.373 2.469
5 0.000 || 0.001086 0.025 1.059 0.487
6 347.091 || 0.087135 2.010 84.943 39.039
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 179.0s wall: 202.0s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 30.000 2.223
2 17.000 1.750
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.01578111 0.00000000 0.00000000 2.223
2 3.77142187 0.00000000 0.00000000 1.750
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 100, 0 ) 0
number of -cosmo- surface points = 212
molecular surface = 83.039 angstrom**2
molecular volume = 57.007 angstrom**3
G(cav/disp) = 1.275 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 : 46
Alpha electrons : 24
Beta electrons : 22
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 153
number of shells: 42
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.
--- ---------- --------- --------- ---------
Ce 1.85 123 12.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 211
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 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89655E-08
Largest S eigenvalue : 9.87016E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.90D-08 1.44D-06 9.87D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Ce1Cl1 charge=1 mult=3
Time after variat. SCF: 506.8
Time prior to 1st pass: 506.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62214388
Stack Space remaining (MW): 62.26 62257884
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -934.9033854207 -1.04D+03 2.28D-06 1.09D-08 509.1
9.37D-08 1.24D-08
d= 0,ls=0.0,diis 2 -934.9033854256 -4.92D-09 1.77D-06 1.07D-08 511.4
4.90D-08 1.23D-08
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62213740
Stack Space remaining (MW): 62.26 62257884
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -935.0570679079 -1.54D-01 2.42D-03 9.39D-03 514.1
2.21D-03 8.98D-03
d= 0,ls=0.0,diis 2 -935.0725374604 -1.55D-02 8.30D-04 3.52D-03 516.6
5.52D-04 3.42D-03
d= 0,ls=0.0,diis 3 -935.0742350179 -1.70D-03 6.41D-04 5.36D-04 519.2
3.60D-04 4.59D-04
d= 0,ls=0.0,diis 4 -935.0747235482 -4.89D-04 5.09D-04 8.93D-05 521.7
1.27D-04 3.79D-05
d= 0,ls=0.0,diis 5 -935.0749085987 -1.85D-04 4.96D-04 6.61D-05 524.2
6.03D-05 3.16D-05
d= 0,ls=0.0,diis 6 -935.0750768590 -1.68D-04 8.97D-04 3.38D-05 526.6
7.51D-05 1.12D-05
d= 0,ls=0.0,diis 7 -935.0752998360 -2.23D-04 1.12D-03 1.37D-05 529.1
8.93D-05 4.57D-06
d= 0,ls=0.0,diis 8 -935.0754141731 -1.14D-04 5.97D-05 7.30D-06 532.0
1.18D-05 5.68D-06
d= 0,ls=0.0,diis 9 -935.0754226818 -8.51D-06 2.04D-04 1.62D-06 534.6
1.52D-05 5.20D-07
d= 0,ls=0.0,diis 10 -935.0754274631 -4.78D-06 8.41D-05 1.08D-06 537.4
3.02D-06 3.28D-07
d= 0,ls=0.0,diis 11 -935.0754301267 -2.66D-06 1.29D-04 7.85D-07 539.9
3.21D-06 1.69D-07
d= 0,ls=0.0,diis 12 -935.0754345384 -4.41D-06 4.59D-04 5.86D-07 542.4
1.15D-05 1.38D-07
d= 0,ls=0.0,diis 13 -935.0754434541 -8.92D-06 1.29D-04 2.26D-07 544.9
3.83D-06 6.50D-08
d= 0,ls=0.0,diis 14 -935.0754447944 -1.34D-06 9.45D-05 1.73D-07 547.3
2.47D-06 2.96D-08
d= 0,ls=0.0,diis 15 -935.0754458388 -1.04D-06 1.86D-04 1.37D-07 549.9
4.16D-06 2.13D-08
d= 0,ls=0.0,diis 16 -935.0754476608 -1.82D-06 2.04D-04 9.16D-08 552.4
4.61D-06 4.29D-08
d= 0,ls=0.0,diis 17 -935.0754486455 -9.85D-07 5.68D-05 2.97D-08 554.9
1.15D-06 1.27D-08
d= 0,ls=0.0,diis 18 -935.0754488152 -1.70D-07 2.39D-05 2.22D-08 557.3
4.26D-07 1.06D-08
d= 0,ls=0.0,diis 19 -935.0754489613 -1.46D-07 2.16D-05 1.94D-08 559.8
2.71D-07 1.06D-08
d= 0,ls=0.0,diis 20 -935.0754491127 -1.51D-07 4.76D-05 1.68D-08 562.6
5.26D-07 1.06D-08
d= 0,ls=0.0,diis 21 -935.0754492308 -1.18D-07 6.03D-05 1.24D-08 565.4
4.15D-07 1.06D-08
d= 0,ls=0.0,diis 22 -935.0754493530 -1.22D-07 2.06D-05 8.47D-09 567.9
3.15D-07 1.03D-08
d= 0,ls=0.0,diis 23 -935.0754493437 9.26D-09 2.93D-06 7.81D-09 570.4
4.02D-08 1.01D-08
Total DFT energy = -935.075449343746
One electron energy = -1647.632570774829
Coulomb energy = 674.001742865274
Exchange-Corr. energy = -58.449378078537
Nuclear repulsion energy = 106.534024588562
COSMO energy = -9.529267944216
Numeric. integr. density = 45.999999302095
Total iterative time = 63.6s
COSMO solvation results
-----------------------
gas phase energy = -934.903385425603
sol phase energy = -935.075449343746
(electrostatic) solvation energy = 0.172063918144 ( 107.97 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026162D+02
MO Center= 2.0D+00, -3.9D-11, -4.5D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653966 2 Cl s 117 0.411436 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.114495D+01
MO Center= -5.4D-01, -1.6D-08, -9.2D-08, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.108771 1 Ce s 4 1.032286 1 Ce s
3 -0.592170 1 Ce s 2 0.212293 1 Ce s
6 -0.208789 1 Ce s 7 -0.120266 1 Ce s
8 0.056824 1 Ce s 43 -0.038958 1 Ce dzz
38 -0.037951 1 Ce dxx 41 -0.037159 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.761753D+00
MO Center= 2.0D+00, -2.3D-08, -2.6D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.616055 2 Cl s 119 0.498078 2 Cl s
118 -0.327450 2 Cl s 117 -0.121950 2 Cl s
121 0.025176 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.076855D+00
MO Center= -5.4D-01, -1.4D-08, 2.1D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.633048 1 Ce pz 13 0.315355 1 Ce pz
19 -0.156703 1 Ce pz
Vector 5 Occ=1.000000D+00 E=-8.070901D+00
MO Center= -5.4D-01, 1.3D-07, -2.3D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.635590 1 Ce px 11 0.315605 1 Ce px
17 -0.153429 1 Ce px
Vector 6 Occ=1.000000D+00 E=-8.063314D+00
MO Center= -5.4D-01, -1.5D-07, -1.6D-08, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.636421 1 Ce py 12 0.315668 1 Ce py
18 -0.151698 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.482756D+00
MO Center= 2.0D+00, 9.6D-10, 2.7D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238713 2 Cl px 126 0.335718 2 Cl px
133 0.045144 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.482346D+00
MO Center= 2.0D+00, -1.3D-09, 1.8D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238602 2 Cl pz 128 0.335629 2 Cl pz
135 0.045559 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.482319D+00
MO Center= 2.0D+00, 1.7D-08, -1.1D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238608 2 Cl py 127 0.335630 2 Cl py
134 0.045547 2 Cl py
Vector 10 Occ=1.000000D+00 E=-4.207709D+00
MO Center= -5.4D-01, 3.1D-08, 2.2D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.557976 1 Ce dzz 43 0.391771 1 Ce dzz
35 -0.287532 1 Ce dyy 32 -0.262161 1 Ce dxx
41 -0.204948 1 Ce dyy 38 -0.187570 1 Ce dxx
49 0.157598 1 Ce dzz 47 -0.085024 1 Ce dyy
44 -0.076935 1 Ce dxx
Vector 11 Occ=1.000000D+00 E=-4.197525D+00
MO Center= -5.4D-01, -3.3D-07, -1.9D-07, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.961347 1 Ce dxy 39 0.677445 1 Ce dxy
45 0.279897 1 Ce dxy
Vector 12 Occ=1.000000D+00 E=-4.196022D+00
MO Center= -5.4D-01, 2.6D-07, 2.8D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.488905 1 Ce dxx 35 -0.472959 1 Ce dyy
38 0.344267 1 Ce dxx 41 -0.333277 1 Ce dyy
44 0.140769 1 Ce dxx 47 -0.137203 1 Ce dyy
Vector 13 Occ=1.000000D+00 E=-4.184461D+00
MO Center= -5.4D-01, 2.9D-07, -2.6D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963177 1 Ce dyz 42 0.680036 1 Ce dyz
48 0.271789 1 Ce dyz
Vector 14 Occ=1.000000D+00 E=-4.181881D+00
MO Center= -5.4D-01, -3.3D-07, -2.1D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.964082 1 Ce dxz 40 0.680879 1 Ce dxz
46 0.269103 1 Ce dxz
Vector 15 Occ=1.000000D+00 E=-1.579896D+00
MO Center= -5.3D-01, 5.9D-07, 1.0D-07, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.765510 1 Ce s 4 -0.564869 1 Ce s
8 -0.373820 1 Ce s 3 0.292320 1 Ce s
49 -0.189821 1 Ce dzz 44 -0.187695 1 Ce dxx
47 -0.188444 1 Ce dyy 55 -0.174670 1 Ce dzz
50 -0.168151 1 Ce dxx 53 -0.164798 1 Ce dyy
Vector 16 Occ=1.000000D+00 E=-9.120882D-01
MO Center= 7.9D-01, 2.1D-07, -1.6D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.463330 2 Cl s 23 0.420059 1 Ce px
20 0.293329 1 Ce px 120 -0.281674 2 Cl s
14 0.243852 1 Ce px 122 0.207218 2 Cl s
119 -0.147412 2 Cl s 11 0.095694 1 Ce px
26 0.082389 1 Ce px 118 0.075209 2 Cl s
Vector 17 Occ=1.000000D+00 E=-8.517937D-01
MO Center= -5.3D-01, 1.0D-06, 1.3D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.650710 1 Ce pz 22 0.469657 1 Ce pz
16 0.381911 1 Ce pz 13 0.149666 1 Ce pz
28 0.086164 1 Ce pz 19 -0.040740 1 Ce pz
94 0.036444 1 Ce fxxz 74 -0.033969 1 Ce fxxz
101 0.034109 1 Ce fzzz 79 -0.033170 1 Ce fyyz
Vector 18 Occ=1.000000D+00 E=-8.457546D-01
MO Center= -5.3D-01, 1.4D-06, 4.2D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.647506 1 Ce py 21 0.452455 1 Ce py
15 0.382441 1 Ce py 12 0.150223 1 Ce py
27 0.083847 1 Ce py 93 0.042063 1 Ce fxxy
98 0.035250 1 Ce fyyy 100 0.034697 1 Ce fyzz
18 -0.034059 1 Ce py 80 -0.033142 1 Ce fyzz
Vector 19 Occ=1.000000D+00 E=-8.089144D-01
MO Center= 6.9D-01, -1.9D-06, -1.4D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.489295 1 Ce px 121 -0.454736 2 Cl s
20 0.342262 1 Ce px 14 0.287819 1 Ce px
120 0.278202 2 Cl s 122 -0.241195 2 Cl s
119 0.146094 2 Cl s 11 0.113032 1 Ce px
118 -0.074351 2 Cl s 151 -0.055721 2 Cl dyy
Vector 20 Occ=1.000000D+00 E=-3.775509D-01
MO Center= 1.8D+00, 3.3D-07, 1.1D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.530583 2 Cl px 139 0.365357 2 Cl px
123 -0.331138 2 Cl px 133 0.247640 2 Cl px
23 0.132880 1 Ce px 9 -0.120498 1 Ce s
20 0.111335 1 Ce px 14 0.091713 1 Ce px
55 0.084763 1 Ce dzz 126 -0.083530 2 Cl px
Vector 21 Occ=1.000000D+00 E=-3.732229D-01
MO Center= 1.9D+00, -2.1D-06, 4.0D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.537078 2 Cl py 140 0.400198 2 Cl py
124 -0.328830 2 Cl py 134 0.242947 2 Cl py
93 0.103748 1 Ce fxxy 63 0.084026 1 Ce fxxy
127 -0.082368 2 Cl py 51 0.066488 1 Ce dxy
27 -0.065422 1 Ce py 73 0.061269 1 Ce fxxy
Vector 22 Occ=1.000000D+00 E=-3.728250D-01
MO Center= 1.9D+00, 1.4D-06, -2.1D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.538338 2 Cl pz 141 0.400881 2 Cl pz
125 -0.329442 2 Cl pz 135 0.243346 2 Cl pz
94 0.093953 1 Ce fxxz 128 -0.082516 2 Cl pz
52 0.067808 1 Ce dxz 28 -0.062852 1 Ce pz
104 0.053039 1 Ce gxxxz 58 0.047452 1 Ce dxz
Vector 23 Occ=1.000000D+00 E=-1.731408D-01
MO Center= -5.4D-01, -9.5D-06, -1.4D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.895280 1 Ce fyyz 64 0.664196 1 Ce fxxz
79 0.624644 1 Ce fyyz 89 0.541524 1 Ce fyyz
71 -0.520532 1 Ce fzzz 74 0.461648 1 Ce fxxz
84 0.399161 1 Ce fxxz 81 -0.365668 1 Ce fzzz
91 -0.310932 1 Ce fzzz 99 0.278441 1 Ce fyyz
Vector 24 Occ=1.000000D+00 E=-1.689170D-01
MO Center= -5.4D-01, -2.0D-05, -4.8D-05, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.243955 1 Ce fxxy 73 0.877377 1 Ce fxxy
83 0.753756 1 Ce fxxy 93 0.398581 1 Ce fxxy
68 -0.396501 1 Ce fyyy 78 -0.278645 1 Ce fyyy
88 -0.234217 1 Ce fyyy 98 -0.125712 1 Ce fyyy
51 -0.068098 1 Ce dxy 70 -0.054999 1 Ce fyzz
Vector 25 Occ=0.000000D+00 E=-1.985030D-02
MO Center= -6.2D-01, -5.8D-04, -1.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.463857 1 Ce s 9 -0.792324 1 Ce s
26 -0.428956 1 Ce px 129 -0.268654 2 Cl s
61 0.223538 1 Ce dzz 95 0.220243 1 Ce fxyy
97 0.218852 1 Ce fxzz 59 0.211426 1 Ce dyy
92 0.188050 1 Ce fxxx 29 0.153615 1 Ce px
Vector 26 Occ=0.000000D+00 E= 2.909098D-02
MO Center= -1.2D+00, -3.5D-05, -1.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.166428 1 Ce s 29 1.856439 1 Ce px
26 -1.393012 1 Ce px 129 -1.360837 2 Cl s
130 0.844500 2 Cl px 97 0.573591 1 Ce fxzz
95 0.567498 1 Ce fxyy 92 0.525625 1 Ce fxxx
56 -0.440829 1 Ce dxx 59 -0.358303 1 Ce dyy
Vector 27 Occ=0.000000D+00 E= 3.302821D-02
MO Center= -8.6D-01, 1.6D-04, -1.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.955119 1 Ce py 30 -1.244090 1 Ce py
100 -0.813536 1 Ce fyzz 98 -0.798545 1 Ce fyyy
93 -0.793689 1 Ce fxxy 24 -0.360451 1 Ce py
57 0.289756 1 Ce dxy 51 0.272008 1 Ce dxy
21 0.181363 1 Ce py 83 -0.098705 1 Ce fxxy
Vector 28 Occ=0.000000D+00 E= 3.319307D-02
MO Center= -8.7D-01, 5.0D-05, 5.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.874263 1 Ce pz 31 -1.227525 1 Ce pz
99 -0.780767 1 Ce fyyz 101 -0.769918 1 Ce fzzz
94 -0.754846 1 Ce fxxz 25 -0.325560 1 Ce pz
58 0.312983 1 Ce dxz 52 0.289507 1 Ce dxz
22 0.184562 1 Ce pz 89 -0.103484 1 Ce fyyz
Vector 29 Occ=0.000000D+00 E= 5.081476D-02
MO Center= 1.2D+00, 9.3D-05, 5.7D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.193721 1 Ce s 10 -1.910959 1 Ce s
56 -1.348843 1 Ce dxx 59 -1.154960 1 Ce dyy
61 -0.909401 1 Ce dzz 130 -0.796197 2 Cl px
50 -0.625475 1 Ce dxx 8 -0.579960 1 Ce s
122 0.342976 2 Cl s 139 0.315921 2 Cl px
Vector 30 Occ=0.000000D+00 E= 5.155599D-02
MO Center= -5.1D-01, -1.3D-05, 2.3D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.160657 1 Ce dyz 54 1.032711 1 Ce dyz
36 -0.255781 1 Ce dyz 115 -0.211811 1 Ce gyzzz
113 -0.205267 1 Ce gyyyz 106 -0.176632 1 Ce gxxyz
42 -0.147142 1 Ce dyz 48 0.089265 1 Ce dyz
96 0.053958 1 Ce fxyz 152 0.051406 2 Cl dyz
Vector 31 Occ=0.000000D+00 E= 5.462743D-02
MO Center= -4.2D-01, 6.9D-06, -1.2D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.147057 1 Ce s 61 -0.790080 1 Ce dzz
55 -0.540550 1 Ce dzz 53 0.460341 1 Ce dyy
10 -0.386960 1 Ce s 59 0.319268 1 Ce dyy
56 -0.300724 1 Ce dxx 130 -0.183176 2 Cl px
35 -0.140284 1 Ce dyy 50 -0.137729 1 Ce dxx
Vector 32 Occ=0.000000D+00 E= 6.141428D-02
MO Center= -3.3D-02, 5.4D-06, 5.9D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.058111 1 Ce dxz 52 0.876049 1 Ce dxz
28 -0.487036 1 Ce pz 141 -0.458568 2 Cl pz
132 0.413745 2 Cl pz 94 0.277023 1 Ce fxxz
31 0.239489 1 Ce pz 34 -0.234468 1 Ce dxz
99 0.231567 1 Ce fyyz 101 0.205903 1 Ce fzzz
Vector 33 Occ=0.000000D+00 E= 6.335550D-02
MO Center= -1.1D-02, -6.9D-05, -3.1D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.056725 1 Ce dxy 51 0.867130 1 Ce dxy
27 -0.472948 1 Ce py 140 -0.464948 2 Cl py
131 0.426563 2 Cl py 93 0.299953 1 Ce fxxy
33 -0.236245 1 Ce dxy 30 0.214644 1 Ce py
100 0.211976 1 Ce fyzz 98 0.198931 1 Ce fyyy
Vector 34 Occ=0.000000D+00 E= 7.715500D-02
MO Center= 4.9D-01, 2.9D-04, 3.9D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.726282 1 Ce s 10 -3.111079 1 Ce s
56 -1.645208 1 Ce dxx 59 -1.626744 1 Ce dyy
61 -1.634865 1 Ce dzz 130 1.341155 2 Cl px
8 -0.816543 1 Ce s 122 -0.689473 2 Cl s
55 -0.493494 1 Ce dzz 53 -0.479654 1 Ce dyy
Vector 35 Occ=0.000000D+00 E= 9.744859D-02
MO Center= 2.0D+00, 2.7D-06, -1.3D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.872962 2 Cl py 30 -0.906794 1 Ce py
140 -0.715344 2 Cl py 57 -0.570603 1 Ce dxy
51 -0.361669 1 Ce dxy 27 -0.287989 1 Ce py
100 0.153573 1 Ce fyzz 98 0.148121 1 Ce fyyy
93 0.132691 1 Ce fxxy 108 0.122980 1 Ce gxyyy
Vector 36 Occ=0.000000D+00 E= 9.756836D-02
MO Center= 2.0D+00, 1.2D-06, -1.3D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.869195 2 Cl pz 31 -0.904728 1 Ce pz
141 -0.711215 2 Cl pz 58 -0.560146 1 Ce dxz
52 -0.356309 1 Ce dxz 28 -0.301424 1 Ce pz
99 0.173746 1 Ce fyyz 101 0.155182 1 Ce fzzz
111 0.118655 1 Ce gxzzz 109 0.117572 1 Ce gxyyz
Vector 37 Occ=0.000000D+00 E= 1.379468D-01
MO Center= 9.9D-01, -2.5D-04, -2.5D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.978656 1 Ce px 129 -2.779019 2 Cl s
122 2.141750 2 Cl s 130 2.125760 2 Cl px
97 -1.371500 1 Ce fxzz 95 -1.354754 1 Ce fxyy
92 -1.224607 1 Ce fxxx 9 0.739937 1 Ce s
10 0.674166 1 Ce s 139 -0.646857 2 Cl px
Vector 38 Occ=0.000000D+00 E= 1.522146D-01
MO Center= -5.9D-01, 1.1D-04, 1.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.267719 1 Ce s 129 -5.912467 2 Cl s
29 2.987782 1 Ce px 122 1.810279 2 Cl s
130 1.805098 2 Cl px 59 -1.664418 1 Ce dyy
61 -1.656006 1 Ce dzz 8 -0.605850 1 Ce s
139 0.581375 2 Cl px 53 -0.524843 1 Ce dyy
Vector 39 Occ=0.000000D+00 E= 2.136703D-01
MO Center= -5.3D-01, 3.4D-05, 5.0D-05, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.764938 1 Ce fxyz 76 1.281961 1 Ce fxyz
96 1.243660 1 Ce fxyz 86 1.230107 1 Ce fxyz
152 0.077734 2 Cl dyz 54 -0.035511 1 Ce dyz
106 0.028968 1 Ce gxxyz
Vector 40 Occ=0.000000D+00 E= 2.154870D-01
MO Center= -4.9D-01, -2.5D-05, -2.1D-04, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.949515 1 Ce fxxz 69 -0.798971 1 Ce fyyz
99 -0.694672 1 Ce fyyz 74 0.677949 1 Ce fxxz
84 0.643185 1 Ce fxxz 79 -0.584404 1 Ce fyyz
89 -0.581262 1 Ce fyyz 94 0.508043 1 Ce fxxz
28 0.395822 1 Ce pz 101 -0.193049 1 Ce fzzz
Vector 41 Occ=0.000000D+00 E= 2.237994D-01
MO Center= -4.4D-01, 1.3D-05, 1.4D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.608287 1 Ce px 9 -1.421460 1 Ce s
67 1.066983 1 Ce fxzz 95 -1.066396 1 Ce fxyy
92 -0.779712 1 Ce fxxx 129 -0.745167 2 Cl s
77 0.727216 1 Ce fxzz 87 0.668973 1 Ce fxzz
56 0.644482 1 Ce dxx 59 0.546139 1 Ce dyy
Vector 42 Occ=0.000000D+00 E= 2.285087D-01
MO Center= -5.3D-01, 2.3D-05, -2.2D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.126780 1 Ce fyzz 80 0.780665 1 Ce fyzz
90 0.767187 1 Ce fyzz 100 0.604687 1 Ce fyzz
27 0.390020 1 Ce py 98 -0.372884 1 Ce fyyy
93 -0.335786 1 Ce fxxy 68 -0.297897 1 Ce fyyy
88 -0.241638 1 Ce fyyy 63 -0.233552 1 Ce fxxy
Vector 43 Occ=0.000000D+00 E= 2.333155D-01
MO Center= -2.2D-01, -4.3D-05, -2.5D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.045003 1 Ce s 26 -3.041891 1 Ce px
56 -1.912958 1 Ce dxx 59 -1.655570 1 Ce dyy
61 -1.659159 1 Ce dzz 92 1.486102 1 Ce fxxx
10 -1.295528 1 Ce s 129 1.235215 2 Cl s
97 1.192279 1 Ce fxzz 65 -0.914617 1 Ce fxyy
Vector 44 Occ=0.000000D+00 E= 2.543191D-01
MO Center= -6.7D-01, 1.0D-05, 6.2D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 11.654565 1 Ce pz 94 -5.006159 1 Ce fxxz
101 -5.030196 1 Ce fzzz 99 -4.981361 1 Ce fyyz
25 -2.697450 1 Ce pz 31 -1.349118 1 Ce pz
84 -0.903059 1 Ce fxxz 91 -0.832516 1 Ce fzzz
89 -0.805458 1 Ce fyyz 132 0.346960 2 Cl pz
Vector 45 Occ=0.000000D+00 E= 2.557009D-01
MO Center= -6.6D-01, -2.6D-04, -4.5D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 11.678869 1 Ce py 98 -5.047599 1 Ce fyyy
100 -5.050063 1 Ce fyzz 93 -4.973764 1 Ce fxxy
24 -2.677684 1 Ce py 30 -1.339463 1 Ce py
90 -0.885804 1 Ce fyzz 83 -0.871532 1 Ce fxxy
88 -0.843282 1 Ce fyyy 131 0.349629 2 Cl py
Vector 46 Occ=0.000000D+00 E= 2.597629D-01
MO Center= -9.5D-01, 6.5D-04, 2.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 16.871690 1 Ce s 56 -4.702329 1 Ce dxx
59 -4.451793 1 Ce dyy 61 -4.459774 1 Ce dzz
10 -2.743419 1 Ce s 26 2.449676 1 Ce px
129 -1.711324 2 Cl s 8 -1.516811 1 Ce s
130 1.440210 2 Cl px 92 -1.215832 1 Ce fxxx
Vector 47 Occ=0.000000D+00 E= 3.183709D-01
MO Center= 5.1D-01, -5.0D-05, -5.0D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.404795 1 Ce px 95 -5.954533 1 Ce fxyy
97 -5.944496 1 Ce fxzz 92 -5.741890 1 Ce fxxx
23 -3.839490 1 Ce px 139 1.740596 2 Cl px
129 -1.317672 2 Cl s 9 1.302507 1 Ce s
56 0.827705 1 Ce dxx 87 -0.775627 1 Ce fxzz
Vector 48 Occ=0.000000D+00 E= 4.043916D-01
MO Center= -3.7D-01, -1.6D-05, 3.4D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.992107 1 Ce dyz 113 -1.297095 1 Ce gyyyz
115 -1.291355 1 Ce gyzzz 106 -1.220191 1 Ce gxxyz
48 -0.664917 1 Ce dyz 42 0.337978 1 Ce dyz
152 0.296882 2 Cl dyz 36 0.247102 1 Ce dyz
96 0.148283 1 Ce fxyz 66 -0.105186 1 Ce fxyz
Vector 49 Occ=0.000000D+00 E= 4.121969D-01
MO Center= -3.5D-01, -3.5D-05, -6.4D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.007351 1 Ce dyy 61 -0.987405 1 Ce dzz
116 0.657210 1 Ce gzzzz 112 -0.648854 1 Ce gyyyy
107 0.608363 1 Ce gxxzz 105 -0.597441 1 Ce gxxyy
47 -0.330627 1 Ce dyy 49 0.331697 1 Ce dzz
43 -0.167980 1 Ce dzz 41 0.165786 1 Ce dyy
Vector 50 Occ=0.000000D+00 E= 4.362361D-01
MO Center= -6.1D-02, 5.9D-07, 1.7D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.255323 1 Ce dxz 109 -1.205052 1 Ce gxyyz
111 -1.206996 1 Ce gxzzz 104 -1.077436 1 Ce gxxxz
141 -1.053596 2 Cl pz 46 -0.600324 1 Ce dxz
28 -0.562813 1 Ce pz 94 0.511777 1 Ce fxxz
138 0.390703 2 Cl pz 40 0.306660 1 Ce dxz
Vector 51 Occ=0.000000D+00 E= 4.408409D-01
MO Center= 4.6D-02, 1.2D-04, 4.0D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.198669 1 Ce dxy 110 -1.188577 1 Ce gxyzz
108 -1.180001 1 Ce gxyyy 140 -1.139918 2 Cl py
103 -1.048704 1 Ce gxxxy 27 -0.692890 1 Ce py
93 0.640399 1 Ce fxxy 45 -0.580639 1 Ce dxy
137 0.431815 2 Cl py 100 0.330837 1 Ce fyzz
Vector 52 Occ=0.000000D+00 E= 4.511963D-01
MO Center= 2.2D+00, 9.1D-05, 6.0D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.883610 2 Cl px 122 -2.280735 2 Cl s
9 -2.260513 1 Ce s 26 -2.148509 1 Ce px
92 1.904278 1 Ce fxxx 130 -1.785467 2 Cl px
56 1.431074 1 Ce dxx 95 1.110448 1 Ce fxyy
97 1.084893 1 Ce fxzz 136 -0.848711 2 Cl px
Vector 53 Occ=0.000000D+00 E= 4.921266D-01
MO Center= 1.4D+00, 4.6D-06, -7.6D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.648430 2 Cl py 131 -1.315785 2 Cl py
57 1.222675 1 Ce dxy 93 -1.046744 1 Ce fxxy
103 -0.958920 1 Ce gxxxy 137 -0.797148 2 Cl py
108 -0.691757 1 Ce gxyyy 110 -0.692811 1 Ce gxyzz
149 0.633412 2 Cl dxy 30 0.391902 1 Ce py
Vector 54 Occ=0.000000D+00 E= 4.936240D-01
MO Center= 1.6D+00, -2.4D-05, 2.2D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.829795 2 Cl pz 132 -1.391493 2 Cl pz
58 1.067688 1 Ce dxz 138 -0.891944 2 Cl pz
104 -0.884636 1 Ce gxxxz 94 -0.761565 1 Ce fxxz
109 -0.615898 1 Ce gxyyz 111 -0.616444 1 Ce gxzzz
150 0.558500 2 Cl dxz 31 0.414787 1 Ce pz
Vector 55 Occ=0.000000D+00 E= 4.976902D-01
MO Center= -7.7D-01, 7.7D-07, -1.6D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.196279 1 Ce px 9 5.061161 1 Ce s
129 -3.870623 2 Cl s 23 -3.551439 1 Ce px
122 -3.085030 2 Cl s 95 -2.826531 1 Ce fxyy
97 -2.805627 1 Ce fxzz 92 -2.707501 1 Ce fxxx
56 2.402134 1 Ce dxx 29 1.705887 1 Ce px
Vector 56 Occ=0.000000D+00 E= 5.232975D-01
MO Center= 1.4D+00, 5.6D-05, 4.2D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.378325 2 Cl dyz 96 1.239488 1 Ce fxyz
106 0.666911 1 Ce gxxyz 60 -0.628211 1 Ce dyz
66 -0.525966 1 Ce fxyz 86 -0.488016 1 Ce fxyz
113 0.307632 1 Ce gyyyz 115 0.306253 1 Ce gyzzz
76 -0.292837 1 Ce fxyz 146 0.291176 2 Cl dyz
Vector 57 Occ=0.000000D+00 E= 5.243279D-01
MO Center= 1.4D+00, 2.4D-04, 9.8D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.698616 2 Cl dyy 153 0.678505 2 Cl dzz
97 0.649172 1 Ce fxzz 95 -0.554554 1 Ce fxyy
107 0.356545 1 Ce gxxzz 59 0.346566 1 Ce dyy
105 -0.334804 1 Ce gxxyy 61 -0.318087 1 Ce dzz
65 0.270431 1 Ce fxyy 67 -0.262106 1 Ce fxzz
Vector 58 Occ=0.000000D+00 E= 5.331638D-01
MO Center= 1.0D+00, -3.3D-04, -3.7D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.164975 1 Ce py 93 -2.457249 1 Ce fxxy
140 -1.302905 2 Cl py 100 -1.216625 1 Ce fyzz
98 -1.112656 1 Ce fyyy 149 0.834521 2 Cl dxy
137 0.695515 2 Cl py 24 -0.688130 1 Ce py
131 0.675567 2 Cl py 63 0.369963 1 Ce fxxy
Vector 59 Occ=0.000000D+00 E= 5.438608D-01
MO Center= 9.7D-01, -6.4D-05, -3.1D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.175658 1 Ce pz 94 -2.416299 1 Ce fxxz
99 -1.414750 1 Ce fyyz 141 -1.130760 2 Cl pz
101 -1.087683 1 Ce fzzz 150 0.930807 2 Cl dxz
25 -0.675578 1 Ce pz 138 0.597835 2 Cl pz
132 0.534965 2 Cl pz 64 0.482054 1 Ce fxxz
Vector 60 Occ=0.000000D+00 E= 5.559227D-01
MO Center= 1.8D+00, -1.0D-04, -3.4D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.335843 2 Cl s 129 -4.329985 2 Cl s
121 -3.739837 2 Cl s 148 -2.774220 2 Cl dxx
151 -2.152286 2 Cl dyy 153 -2.156947 2 Cl dzz
9 1.731034 1 Ce s 26 1.547533 1 Ce px
130 1.294563 2 Cl px 29 1.194901 1 Ce px
Vector 61 Occ=0.000000D+00 E= 6.620426D-01
MO Center= -5.1D-01, 2.7D-05, -5.7D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.167445 1 Ce fyyz 101 -1.060617 1 Ce fzzz
69 -0.635882 1 Ce fyyz 89 -0.524263 1 Ce fyyz
28 0.499919 1 Ce pz 79 -0.333718 1 Ce fyyz
71 0.181118 1 Ce fzzz 94 -0.166459 1 Ce fxxz
150 0.157783 2 Cl dxz 25 -0.115818 1 Ce pz
Vector 62 Occ=0.000000D+00 E= 6.889922D-01
MO Center= -5.3D-01, -4.4D-05, 1.2D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.250414 1 Ce fyzz 98 -0.936037 1 Ce fyyy
70 -0.747178 1 Ce fyzz 90 -0.620825 1 Ce fyzz
80 -0.387567 1 Ce fyzz 27 0.258097 1 Ce py
68 0.237247 1 Ce fyyy 88 0.198908 1 Ce fyyy
78 0.127840 1 Ce fyyy 24 -0.092214 1 Ce py
Vector 63 Occ=0.000000D+00 E= 7.052019D-01
MO Center= -1.9D-01, -2.8D-05, 4.7D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.715822 1 Ce fxyz 66 -1.096064 1 Ce fxyz
86 -0.908681 1 Ce fxyz 152 -0.650470 2 Cl dyz
76 -0.586091 1 Ce fxyz 146 -0.161988 2 Cl dyz
60 0.118884 1 Ce dyz 106 -0.118529 1 Ce gxxyz
54 -0.071060 1 Ce dyz
Vector 64 Occ=0.000000D+00 E= 7.099076D-01
MO Center= -2.0D-01, 3.3D-05, 1.7D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.116591 1 Ce fxyy 97 -1.597592 1 Ce fxzz
26 -0.601766 1 Ce px 67 0.568175 1 Ce fxzz
65 -0.550098 1 Ce fxyy 87 0.506369 1 Ce fxzz
85 -0.415012 1 Ce fxyy 151 -0.406430 2 Cl dyy
122 0.359467 2 Cl s 77 0.301716 1 Ce fxzz
Vector 65 Occ=0.000000D+00 E= 7.325424D-01
MO Center= 7.7D-01, 6.2D-05, 3.5D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 11.340201 1 Ce px 122 -7.403652 2 Cl s
9 -6.638209 1 Ce s 92 -5.174075 1 Ce fxxx
97 -5.028994 1 Ce fxzz 95 -4.837695 1 Ce fxyy
56 2.881294 1 Ce dxx 121 2.821733 2 Cl s
59 2.273270 1 Ce dyy 61 2.263695 1 Ce dzz
Vector 66 Occ=0.000000D+00 E= 7.863395D-01
MO Center= -5.5D-01, -2.5D-06, 3.4D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.399007 1 Ce pz 99 -9.432374 1 Ce fyyz
101 -9.393654 1 Ce fzzz 94 -9.294136 1 Ce fxxz
84 -2.077705 1 Ce fxxz 91 -2.075112 1 Ce fzzz
89 -2.063783 1 Ce fyyz 25 -1.443494 1 Ce pz
22 1.255574 1 Ce pz 31 -0.852785 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 7.866634D-01
MO Center= -5.5D-01, -1.4D-04, 1.1D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.354890 1 Ce py 98 -9.367405 1 Ce fyyy
100 -9.414052 1 Ce fyzz 93 -9.298518 1 Ce fxxy
83 -2.072520 1 Ce fxxy 88 -2.076311 1 Ce fyyy
90 -2.051578 1 Ce fyzz 24 -1.429169 1 Ce py
21 1.245440 1 Ce py 30 -0.850381 1 Ce py
Vector 68 Occ=0.000000D+00 E= 8.050316D-01
MO Center= -1.3D+00, 1.2D-04, -4.6D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.019412 1 Ce px 9 9.023796 1 Ce s
92 -6.557185 1 Ce fxxx 97 -6.091747 1 Ce fxzz
95 -6.021478 1 Ce fxyy 59 -3.005944 1 Ce dyy
61 -3.002399 1 Ce dzz 56 -2.785451 1 Ce dxx
8 -1.573579 1 Ce s 85 -1.488003 1 Ce fxyy
Vector 69 Occ=0.000000D+00 E= 8.423705D-01
MO Center= 2.1D-01, -2.0D-04, -4.2D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.115260 1 Ce py 93 1.589567 1 Ce fxxy
100 -1.577487 1 Ce fyzz 98 -1.481320 1 Ce fyyy
149 1.188768 2 Cl dxy 57 0.957276 1 Ce dxy
140 -0.823104 2 Cl py 103 -0.755916 1 Ce gxxxy
24 -0.639388 1 Ce py 63 -0.461507 1 Ce fxxy
Vector 70 Occ=0.000000D+00 E= 8.539112D-01
MO Center= 1.4D-01, -7.3D-06, -2.4D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.815802 1 Ce pz 94 1.773379 1 Ce fxxz
99 -1.488717 1 Ce fyyz 101 -1.314151 1 Ce fzzz
150 1.151340 2 Cl dxz 58 0.932253 1 Ce dxz
141 -0.802808 2 Cl pz 104 -0.730779 1 Ce gxxxz
25 -0.604455 1 Ce pz 64 -0.536821 1 Ce fxxz
Vector 71 Occ=0.000000D+00 E= 9.014611D-01
MO Center= 1.4D-01, 1.1D-04, 1.6D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.362790 1 Ce px 95 -10.105357 1 Ce fxyy
97 -10.087160 1 Ce fxzz 92 -7.959466 1 Ce fxxx
23 -3.873220 1 Ce px 56 2.208075 1 Ce dxx
122 -1.737616 2 Cl s 129 -1.496116 2 Cl s
82 -1.275239 1 Ce fxxx 85 -0.950945 1 Ce fxyy
Vector 72 Occ=0.000000D+00 E= 1.041397D+00
MO Center= 2.9D-01, 2.1D-05, 2.3D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.942114 2 Cl s 26 -3.109590 1 Ce px
23 3.052624 1 Ce px 121 -2.775684 2 Cl s
139 -2.563272 2 Cl px 56 -2.378162 1 Ce dxx
151 -1.889511 2 Cl dyy 153 -1.888198 2 Cl dzz
95 1.520547 1 Ce fxyy 97 1.505015 1 Ce fxzz
Vector 73 Occ=0.000000D+00 E= 1.393736D+00
MO Center= -5.4D-01, 5.5D-06, 1.4D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.285041 1 Ce gxyyz 111 -2.080215 1 Ce gxzzz
104 0.085076 1 Ce gxxxz 52 -0.050940 1 Ce dxz
Vector 74 Occ=0.000000D+00 E= 1.396008D+00
MO Center= -5.2D-01, -5.2D-06, -2.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.025995 1 Ce gxxyy 107 -3.023718 1 Ce gxxzz
114 -2.234569 1 Ce gyyzz 116 0.723818 1 Ce gzzzz
53 -0.287224 1 Ce dyy 8 0.179507 1 Ce s
55 0.125025 1 Ce dzz 7 0.091970 1 Ce s
112 0.091801 1 Ce gyyyy 49 -0.090104 1 Ce dzz
Vector 75 Occ=0.000000D+00 E= 1.397515D+00
MO Center= -5.1D-01, -1.3D-05, -3.0D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.230784 1 Ce gxxyz 54 -0.796550 1 Ce dyz
115 -0.786519 1 Ce gyzzz 110 0.451272 1 Ce gxyzz
113 -0.154806 1 Ce gyyyz 108 -0.144299 1 Ce gxyyy
48 0.139373 1 Ce dyz 152 -0.134551 2 Cl dyz
60 -0.127148 1 Ce dyz 146 -0.122538 2 Cl dyz
Vector 76 Occ=0.000000D+00 E= 1.397625D+00
MO Center= -5.4D-01, 3.1D-05, 7.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.326767 1 Ce gxyzz 108 -2.016607 1 Ce gxyyy
106 -0.522418 1 Ce gxxyz 54 0.054863 1 Ce dyz
113 0.045656 1 Ce gyyyz 51 -0.039083 1 Ce dxy
27 -0.031951 1 Ce py 115 0.027505 1 Ce gyzzz
Vector 77 Occ=0.000000D+00 E= 1.397998D+00
MO Center= -5.4D-01, -1.5D-06, -7.8D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 3.194208 1 Ce gyyyz 115 -2.683952 1 Ce gyzzz
106 -0.601670 1 Ce gxxyz 54 -0.160963 1 Ce dyz
110 -0.067904 1 Ce gxyzz 60 -0.032804 1 Ce dyz
Vector 78 Occ=0.000000D+00 E= 1.399051D+00
MO Center= -5.3D-01, -3.6D-05, 1.0D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.684523 1 Ce gyyzz 105 1.897242 1 Ce gxxyy
107 -1.873736 1 Ce gxxzz 112 -0.808359 1 Ce gyyyy
116 -0.572187 1 Ce gzzzz 55 0.363153 1 Ce dzz
8 -0.289611 1 Ce s 7 -0.151071 1 Ce s
26 -0.149912 1 Ce px 47 0.109482 1 Ce dyy
Vector 79 Occ=0.000000D+00 E= 1.469796D+00
MO Center= -5.4D-01, -7.8D-05, -3.0D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.058163 1 Ce dyz 115 -5.914394 1 Ce gyzzz
113 -5.696186 1 Ce gyyyz 106 -4.974634 1 Ce gxxyz
60 1.297277 1 Ce dyz 48 -1.191345 1 Ce dyz
36 -0.569160 1 Ce dyz 42 0.201419 1 Ce dyz
152 -0.034218 2 Cl dyz 108 0.032358 1 Ce gxyyy
Vector 80 Occ=0.000000D+00 E= 1.470352D+00
MO Center= -2.8D-01, -3.2D-05, 3.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.673652 1 Ce gxyyy 110 3.531788 1 Ce gxyzz
103 -1.783180 1 Ce gxxxy 51 -1.551929 1 Ce dxy
27 -0.896948 1 Ce py 57 -0.664108 1 Ce dxy
100 0.522880 1 Ce fyzz 98 0.516156 1 Ce fyyy
149 -0.452614 2 Cl dxy 140 0.314147 2 Cl py
Vector 81 Occ=0.000000D+00 E= 1.472089D+00
MO Center= -3.2D-01, 9.5D-05, -8.5D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.232750 1 Ce gxyyz 111 4.146533 1 Ce gxzzz
52 -2.277421 1 Ce dxz 104 -1.103054 1 Ce gxxxz
28 -0.825322 1 Ce pz 58 -0.813307 1 Ce dxz
99 0.494196 1 Ce fyyz 101 0.481087 1 Ce fzzz
150 -0.425806 2 Cl dxz 46 0.416685 1 Ce dxz
Vector 82 Occ=0.000000D+00 E= 1.474460D+00
MO Center= -5.4D-01, 3.0D-05, 5.5D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.578853 1 Ce dyy 55 -3.506331 1 Ce dzz
112 -2.942688 1 Ce gyyyy 116 2.843362 1 Ce gzzzz
107 2.697675 1 Ce gxxzz 105 -2.502033 1 Ce gxxyy
59 0.663031 1 Ce dyy 61 -0.635984 1 Ce dzz
49 0.599949 1 Ce dzz 47 -0.596681 1 Ce dyy
Vector 83 Occ=0.000000D+00 E= 1.495299D+00
MO Center= -4.3D-01, -3.4D-06, 4.9D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.795677 1 Ce dxz 104 -6.505883 1 Ce gxxxz
111 -4.846166 1 Ce gxzzz 109 -4.744639 1 Ce gxyyz
58 1.336215 1 Ce dxz 46 -1.153689 1 Ce dxz
28 -0.713061 1 Ce pz 34 -0.541674 1 Ce dxz
101 0.359814 1 Ce fzzz 99 0.357671 1 Ce fyyz
Vector 84 Occ=0.000000D+00 E= 1.495926D+00
MO Center= -2.3D-01, 1.1D-04, -4.3D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.952694 1 Ce px 105 -3.488636 1 Ce gxxyy
122 -3.394623 2 Cl s 107 -3.366370 1 Ce gxxzz
95 -2.454265 1 Ce fxyy 97 -2.447053 1 Ce fxzz
114 2.400457 1 Ce gyyzz 50 1.842839 1 Ce dxx
92 -1.747615 1 Ce fxxx 23 -1.345479 1 Ce px
Vector 85 Occ=0.000000D+00 E= 1.502333D+00
MO Center= -4.6D-01, -9.4D-05, -2.6D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.006378 1 Ce dxy 103 -6.345306 1 Ce gxxxy
108 -5.242333 1 Ce gxyyy 110 -5.223195 1 Ce gxyzz
57 1.410552 1 Ce dxy 45 -1.192484 1 Ce dxy
27 -0.640230 1 Ce py 33 -0.564078 1 Ce dxy
98 0.321054 1 Ce fyyy 100 0.319407 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.646681D+00
MO Center= 4.2D-01, 9.8D-06, 9.1D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.957742 2 Cl s 26 -4.505030 1 Ce px
9 3.282515 1 Ce s 151 -2.881946 2 Cl dyy
153 -2.881417 2 Cl dzz 50 2.643317 1 Ce dxx
102 -2.647391 1 Ce gxxxx 95 2.521771 1 Ce fxyy
97 2.514176 1 Ce fxzz 114 2.437632 1 Ce gyyzz
Vector 87 Occ=0.000000D+00 E= 1.777910D+00
MO Center= 1.6D+00, -1.8D-06, -1.7D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.658627 2 Cl s 148 -3.918772 2 Cl dxx
26 3.576181 1 Ce px 151 -3.423286 2 Cl dyy
153 -3.423507 2 Cl dzz 23 2.917347 1 Ce px
95 -2.640756 1 Ce fxyy 97 -2.631274 1 Ce fxzz
82 -2.015154 1 Ce fxxx 87 -1.934292 1 Ce fxzz
Vector 88 Occ=0.000000D+00 E= 1.918209D+00
MO Center= -5.4D-01, -4.4D-07, -8.1D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 15.849685 1 Ce pz 25 11.336384 1 Ce pz
94 -10.179830 1 Ce fxxz 99 -10.157924 1 Ce fyyz
101 -10.157054 1 Ce fzzz 84 -7.381811 1 Ce fxxz
89 -7.403648 1 Ce fyyz 91 -7.415745 1 Ce fzzz
19 -2.091264 1 Ce pz 74 -1.183918 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.919740D+00
MO Center= -5.4D-01, -2.4D-06, -2.5D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 15.811789 1 Ce py 24 11.309626 1 Ce py
93 -10.174209 1 Ce fxxy 98 -10.135195 1 Ce fyyy
100 -10.121703 1 Ce fyzz 88 -7.395203 1 Ce fyyy
90 -7.404502 1 Ce fyzz 83 -7.334970 1 Ce fxxy
18 -2.081857 1 Ce py 73 -1.194932 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.976865D+00
MO Center= -7.4D-01, 6.4D-06, 1.7D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.506279 1 Ce px 92 -11.807646 1 Ce fxxx
95 -11.180103 1 Ce fxyy 97 -11.154978 1 Ce fxzz
23 10.069954 1 Ce px 87 -7.165791 1 Ce fxzz
82 -7.111255 1 Ce fxxx 85 -7.121782 1 Ce fxyy
9 3.028543 1 Ce s 17 -1.985403 1 Ce px
Vector 91 Occ=0.000000D+00 E= 2.198927D+00
MO Center= -4.6D-01, -6.5D-06, -1.2D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.510067 1 Ce fxyy 87 -2.377372 1 Ce fxzz
97 1.228900 1 Ce fxzz 95 -1.026895 1 Ce fxyy
65 -0.864470 1 Ce fxyy 67 0.863525 1 Ce fxzz
77 0.824123 1 Ce fxzz 75 -0.802649 1 Ce fxyy
26 -0.164497 1 Ce px 145 0.160102 2 Cl dyy
Vector 92 Occ=0.000000D+00 E= 2.199434D+00
MO Center= -5.3D-01, 1.2D-07, 9.9D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.938084 1 Ce fyyz 99 -1.263638 1 Ce fyyz
91 -1.103759 1 Ce fzzz 69 -0.975885 1 Ce fyyz
79 -0.925362 1 Ce fyyz 101 0.644544 1 Ce fzzz
84 0.563692 1 Ce fxxz 71 0.375624 1 Ce fzzz
81 0.361250 1 Ce fzzz 94 -0.194005 1 Ce fxxz
Vector 93 Occ=0.000000D+00 E= 2.202051D+00
MO Center= -5.4D-01, -1.8D-06, 3.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.031527 1 Ce fyzz 100 -1.453451 1 Ce fyzz
70 -1.079510 1 Ce fyzz 80 -1.022564 1 Ce fyzz
88 -1.027063 1 Ce fyyy 98 0.447023 1 Ce fyyy
68 0.347840 1 Ce fyyy 78 0.324909 1 Ce fyyy
83 -0.101102 1 Ce fxxy 63 0.037418 1 Ce fxxy
Vector 94 Occ=0.000000D+00 E= 2.208754D+00
MO Center= -4.6D-01, -5.6D-06, 7.1D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.891488 1 Ce fxyz 96 -2.250869 1 Ce fxyz
66 -1.715802 1 Ce fxyz 76 -1.641652 1 Ce fxyz
146 0.333340 2 Cl dyz 152 -0.110830 2 Cl dyz
106 0.108314 1 Ce gxxyz
Vector 95 Occ=0.000000D+00 E= 2.247689D+00
MO Center= -3.4D-01, 7.4D-06, -1.9D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.290595 1 Ce fxxy 93 -1.136601 1 Ce fxxy
63 -1.007458 1 Ce fxxy 27 -0.948464 1 Ce py
98 0.916571 1 Ce fyyy 73 -0.911475 1 Ce fxxy
100 0.861916 1 Ce fyzz 88 -0.601342 1 Ce fyyy
90 -0.492590 1 Ce fyzz 140 0.455581 2 Cl py
Vector 96 Occ=0.000000D+00 E= 2.252830D+00
MO Center= -3.4D-01, 4.7D-06, 2.7D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.173451 1 Ce fxxz 94 -1.158209 1 Ce fxxz
89 -1.101576 1 Ce fyyz 99 1.046303 1 Ce fyyz
64 -1.027938 1 Ce fxxz 74 -0.938543 1 Ce fxxz
28 -0.835367 1 Ce pz 101 0.745351 1 Ce fzzz
79 0.454340 1 Ce fyyz 141 0.452024 2 Cl pz
Vector 97 Occ=0.000000D+00 E= 2.338026D+00
MO Center= 1.9D+00, -1.9D-06, -9.5D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.069158 2 Cl pz 135 1.933203 2 Cl pz
28 -1.492869 1 Ce pz 94 1.181400 1 Ce fxxz
141 1.182379 2 Cl pz 125 -0.765452 2 Cl pz
101 0.726912 1 Ce fzzz 99 0.712402 1 Ce fyyz
104 0.571413 1 Ce gxxxz 132 -0.561881 2 Cl pz
Vector 98 Occ=0.000000D+00 E= 2.338099D+00
MO Center= 2.0D+00, -4.1D-06, 3.5D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.070865 2 Cl py 134 1.934903 2 Cl py
27 -1.490760 1 Ce py 140 1.183862 2 Cl py
93 1.175081 1 Ce fxxy 124 -0.766128 2 Cl py
100 0.727298 1 Ce fyzz 98 0.720916 1 Ce fyyy
103 0.570671 1 Ce gxxxy 131 -0.562239 2 Cl py
Vector 99 Occ=0.000000D+00 E= 2.373838D+00
MO Center= -2.0D-01, -6.3D-06, -8.4D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.353408 1 Ce px 122 -4.604912 2 Cl s
95 -3.952452 1 Ce fxyy 97 -3.948005 1 Ce fxzz
23 -1.816506 1 Ce px 85 1.788026 1 Ce fxyy
87 1.777774 1 Ce fxzz 56 1.761879 1 Ce dxx
82 -1.473022 1 Ce fxxx 139 1.457720 2 Cl px
Vector 100 Occ=0.000000D+00 E= 2.451501D+00
MO Center= 1.9D+00, 7.5D-07, 1.8D-06, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.945678 2 Cl dyy 147 -0.946208 2 Cl dzz
151 -0.607985 2 Cl dyy 153 0.606350 2 Cl dzz
85 -0.477509 1 Ce fxyy 87 0.461200 1 Ce fxzz
95 0.360350 1 Ce fxyy 97 -0.361107 1 Ce fxzz
105 0.269125 1 Ce gxxyy 107 -0.259358 1 Ce gxxzz
Vector 101 Occ=0.000000D+00 E= 2.451963D+00
MO Center= 1.9D+00, 4.4D-07, -1.8D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.889462 2 Cl dyz 152 -1.213625 2 Cl dyz
86 -0.975997 1 Ce fxyz 96 0.737300 1 Ce fxyz
106 0.528459 1 Ce gxxyz 66 0.304778 1 Ce fxyz
76 0.277832 1 Ce fxyz 113 -0.169113 1 Ce gyyyz
115 -0.168967 1 Ce gyzzz 60 0.119118 1 Ce dyz
Vector 102 Occ=0.000000D+00 E= 2.490783D+00
MO Center= 1.4D-01, -2.9D-07, 5.7D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.670702 1 Ce gxxyy 107 -3.644158 1 Ce gxxzz
8 3.428227 1 Ce s 114 -3.416455 1 Ce gyyzz
9 -2.774824 1 Ce s 53 2.069895 1 Ce dyy
55 2.028794 1 Ce dzz 47 -1.746475 1 Ce dyy
49 -1.729051 1 Ce dzz 112 -1.717058 1 Ce gyyyy
Vector 103 Occ=0.000000D+00 E= 2.623894D+00
MO Center= 1.8D+00, 5.0D-07, -9.1D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.871267 2 Cl dxz 150 -1.633196 2 Cl dxz
104 -1.093098 1 Ce gxxxz 94 -0.894683 1 Ce fxxz
84 0.890159 1 Ce fxxz 28 -0.875275 1 Ce pz
99 0.605790 1 Ce fyyz 101 0.601431 1 Ce fzzz
58 -0.470719 1 Ce dxz 25 0.396486 1 Ce pz
Vector 104 Occ=0.000000D+00 E= 2.624316D+00
MO Center= 1.8D+00, -3.7D-06, -3.2D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.870787 2 Cl dxy 149 -1.633595 2 Cl dxy
103 -1.089924 1 Ce gxxxy 83 0.894695 1 Ce fxxy
93 -0.896214 1 Ce fxxy 27 -0.879382 1 Ce py
98 0.606541 1 Ce fyyy 100 0.603263 1 Ce fyzz
57 -0.470747 1 Ce dxy 24 0.395265 1 Ce py
Vector 105 Occ=0.000000D+00 E= 2.634220D+00
MO Center= 1.3D+00, 4.1D-06, 8.3D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.543351 1 Ce px 122 -2.249180 2 Cl s
92 -2.071073 1 Ce fxxx 9 -1.991289 1 Ce s
8 1.838729 1 Ce s 85 -1.840961 1 Ce fxyy
87 -1.842190 1 Ce fxzz 23 1.782135 1 Ce px
114 -1.714257 1 Ce gyyzz 50 1.477420 1 Ce dxx
Vector 106 Occ=0.000000D+00 E= 3.059209D+00
MO Center= 1.3D+00, -1.2D-07, -2.8D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.328055 1 Ce px 122 -3.267821 2 Cl s
102 2.957249 1 Ce gxxxx 136 2.430548 2 Cl px
50 -2.157511 1 Ce dxx 95 -1.990172 1 Ce fxyy
97 -1.991454 1 Ce fxzz 121 1.790535 2 Cl s
133 -1.637802 2 Cl px 56 1.521539 1 Ce dxx
Vector 107 Occ=0.000000D+00 E= 3.993548D+00
MO Center= -5.4D-01, -3.2D-02, -2.0D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.170565 1 Ce dzz 53 6.111233 1 Ce dyy
116 3.657314 1 Ce gzzzz 105 -3.625517 1 Ce gxxyy
107 3.623758 1 Ce gxxzz 112 -3.621175 1 Ce gyyyy
49 3.321613 1 Ce dzz 47 -3.295274 1 Ce dyy
24 1.457076 1 Ce py 83 -1.084913 1 Ce fxxy
Vector 108 Occ=0.000000D+00 E= 3.993633D+00
MO Center= -5.5D-01, 3.2D-02, 1.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.143986 1 Ce py 83 -14.254157 1 Ce fxxy
88 -14.250492 1 Ce fyyy 90 -14.245685 1 Ce fyzz
27 11.398030 1 Ce py 21 8.741600 1 Ce py
93 -7.936380 1 Ce fxxy 98 -7.942821 1 Ce fyyy
100 -7.942219 1 Ce fyzz 18 -5.344613 1 Ce py
Vector 109 Occ=0.000000D+00 E= 3.996113D+00
MO Center= -5.3D-01, -1.8D-04, 1.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.161068 1 Ce pz 84 -14.266582 1 Ce fxxz
89 -14.268261 1 Ce fyyz 91 -14.270925 1 Ce fzzz
28 11.406492 1 Ce pz 22 8.771604 1 Ce pz
94 -7.943655 1 Ce fxxz 99 -7.945993 1 Ce fyyz
101 -7.946474 1 Ce fzzz 19 -5.342975 1 Ce pz
Vector 110 Occ=0.000000D+00 E= 4.002430D+00
MO Center= -5.4D-01, 1.8D-04, -5.8D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.328066 1 Ce dyz 106 -7.284328 1 Ce gxxyz
113 -7.307030 1 Ce gyyyz 115 -7.301945 1 Ce gyzzz
48 -6.643630 1 Ce dyz 42 1.866888 1 Ce dyz
60 0.753771 1 Ce dyz 36 0.589929 1 Ce dyz
51 0.060568 1 Ce dxy 103 -0.036501 1 Ce gxxxy
Vector 111 Occ=0.000000D+00 E= 4.005711D+00
MO Center= -3.4D-01, 8.4D-05, 2.4D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.387252 1 Ce px 82 -14.194231 1 Ce fxxx
85 -14.089781 1 Ce fxyy 87 -14.080766 1 Ce fxzz
26 13.275967 1 Ce px 95 -8.872345 1 Ce fxyy
97 -8.875243 1 Ce fxzz 20 8.660425 1 Ce px
92 -8.377021 1 Ce fxxx 17 -5.300985 1 Ce px
Vector 112 Occ=0.000000D+00 E= 4.017434D+00
MO Center= -5.3D-01, -7.3D-05, -2.4D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.538635 1 Ce dxy 103 -7.552992 1 Ce gxxxy
108 -7.454004 1 Ce gxyyy 110 -7.456898 1 Ce gxyzz
45 -6.700926 1 Ce dxy 39 1.869927 1 Ce dxy
57 0.873158 1 Ce dxy 33 0.594154 1 Ce dxy
27 -0.247946 1 Ce py 98 0.131505 1 Ce fyyy
Vector 113 Occ=0.000000D+00 E= 4.028513D+00
MO Center= -5.5D-01, 2.5D-06, -2.0D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.537758 1 Ce dxz 104 -7.547527 1 Ce gxxxz
109 -7.458907 1 Ce gxyyz 111 -7.455428 1 Ce gxzzz
46 -6.703860 1 Ce dxz 40 1.874252 1 Ce dxz
58 0.873701 1 Ce dxz 25 0.736162 1 Ce pz
34 0.588724 1 Ce dxz 89 -0.505326 1 Ce fyyz
Vector 114 Occ=0.000000D+00 E= 4.187166D+00
MO Center= -6.0D-01, 6.4D-06, 1.2D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 7.991259 1 Ce dxx 102 -5.480616 1 Ce gxxxx
26 5.128717 1 Ce px 23 4.544044 1 Ce px
114 4.495999 1 Ce gyyzz 44 -4.180934 1 Ce dxx
53 -4.020042 1 Ce dyy 55 -3.903783 1 Ce dzz
92 -3.841327 1 Ce fxxx 85 -3.634797 1 Ce fxyy
Vector 115 Occ=0.000000D+00 E= 4.558001D+00
MO Center= 1.9D+00, 9.9D-08, 3.4D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.681998 2 Cl s 121 7.070359 2 Cl s
151 -3.969852 2 Cl dyy 153 -3.969947 2 Cl dzz
148 -3.871414 2 Cl dxx 120 -3.599797 2 Cl s
142 -3.189122 2 Cl dxx 145 -3.168403 2 Cl dyy
147 -3.168329 2 Cl dzz 26 -3.081230 1 Ce px
Vector 116 Occ=0.000000D+00 E= 6.607367D+00
MO Center= -5.4D-01, 1.9D-06, -7.6D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.083930 1 Ce fyyz 69 -2.030255 1 Ce fyyz
89 -1.960535 1 Ce fyyz 81 -1.446128 1 Ce fzzz
74 1.133281 1 Ce fxxz 71 0.925948 1 Ce fzzz
91 0.814495 1 Ce fzzz 84 -0.798471 1 Ce fxxz
64 -0.743374 1 Ce fxxz 99 0.514122 1 Ce fyyz
Vector 117 Occ=0.000000D+00 E= 6.633995D+00
MO Center= -5.4D-01, -1.1D-05, 1.8D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.512374 1 Ce fxxy 63 -2.274982 1 Ce fxxy
83 -2.236301 1 Ce fxxy 78 -1.274401 1 Ce fyyy
68 0.823794 1 Ce fyyy 88 0.790641 1 Ce fyyy
93 0.727712 1 Ce fxxy 98 -0.377110 1 Ce fyyy
80 0.287423 1 Ce fyzz 27 0.236797 1 Ce py
Vector 118 Occ=0.000000D+00 E= 6.664746D+00
MO Center= -5.4D-01, -1.2D-06, -1.7D-05, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.829943 1 Ce fxyz 66 -3.820428 1 Ce fxyz
86 -3.572752 1 Ce fxyz 96 1.104206 1 Ce fxyz
152 -0.050887 2 Cl dyz
Vector 119 Occ=0.000000D+00 E= 6.688119D+00
MO Center= -5.4D-01, -2.0D-05, 1.4D-05, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.034874 1 Ce fxzz 75 2.791456 1 Ce fxyy
67 2.001958 1 Ce fxzz 87 1.988573 1 Ce fxzz
65 -1.793780 1 Ce fxyy 85 -1.581547 1 Ce fxyy
97 -0.629825 1 Ce fxzz 95 0.472941 1 Ce fxyy
23 -0.165194 1 Ce px 72 0.151889 1 Ce fxxx
Vector 120 Occ=0.000000D+00 E= 6.692349D+00
MO Center= -5.4D-01, 1.3D-05, -7.7D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.649437 1 Ce fyzz 70 -2.398272 1 Ce fyzz
90 -2.331119 1 Ce fyzz 73 -1.254119 1 Ce fxxy
78 -0.852872 1 Ce fyyy 63 0.789337 1 Ce fxxy
100 0.704107 1 Ce fyzz 83 0.698673 1 Ce fxxy
68 0.537734 1 Ce fyyy 88 0.419881 1 Ce fyyy
Vector 121 Occ=0.000000D+00 E= 6.694976D+00
MO Center= -5.4D-01, -8.1D-07, -4.4D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.513756 1 Ce fxxz 64 -2.291959 1 Ce fxxz
84 -2.284497 1 Ce fxxz 79 -2.012475 1 Ce fyyz
69 1.301056 1 Ce fyyz 89 1.188597 1 Ce fyyz
94 0.715756 1 Ce fxxz 81 -0.537935 1 Ce fzzz
99 -0.523446 1 Ce fyyz 71 0.331141 1 Ce fzzz
Vector 122 Occ=0.000000D+00 E= 6.811031D+00
MO Center= -5.4D-01, 1.8D-05, 3.4D-05, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.444741 1 Ce fxyy 26 2.290198 1 Ce px
77 -2.028061 1 Ce fxzz 122 -1.879203 2 Cl s
85 1.847578 1 Ce fxyy 95 -1.635326 1 Ce fxyy
72 1.620732 1 Ce fxxx 65 1.597257 1 Ce fxyy
87 1.592385 1 Ce fxzz 97 -1.556694 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.554471D+00
MO Center= -5.2D-01, -7.0D-07, -8.1D-07, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.213414 1 Ce gxxyy 107 -3.226559 1 Ce gxxzz
8 3.038966 1 Ce s 44 -3.034834 1 Ce dxx
114 -2.994593 1 Ce gyyzz 49 -2.889532 1 Ce dzz
47 -2.866302 1 Ce dyy 50 2.582185 1 Ce dxx
5 2.563324 1 Ce s 4 -2.424653 1 Ce s
Vector 124 Occ=0.000000D+00 E= 8.226444D+00
MO Center= -5.4D-01, -2.7D-07, 5.0D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.683971 1 Ce pz 25 17.452166 1 Ce pz
84 -15.796355 1 Ce fxxz 89 -15.799654 1 Ce fyyz
91 -15.804156 1 Ce fzzz 19 -11.945283 1 Ce pz
28 7.614717 1 Ce pz 74 -6.742176 1 Ce fxxz
79 -6.737738 1 Ce fyyz 81 -6.729026 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 8.232764D+00
MO Center= -5.4D-01, 7.7D-07, -4.3D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.726255 1 Ce py 24 17.462391 1 Ce py
83 -15.816459 1 Ce fxxy 88 -15.815797 1 Ce fyyy
90 -15.814171 1 Ce fyzz 18 -11.924931 1 Ce py
27 7.616068 1 Ce py 73 -6.756869 1 Ce fxxy
78 -6.759397 1 Ce fyyy 80 -6.769479 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.260869D+00
MO Center= -5.4D-01, 2.2D-07, 5.1D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.897978 1 Ce px 23 17.543833 1 Ce px
82 -16.228495 1 Ce fxxx 85 -16.153385 1 Ce fxyy
87 -16.148950 1 Ce fxzz 17 -12.124041 1 Ce px
26 9.467708 1 Ce px 75 -6.835868 1 Ce fxyy
77 -6.851503 1 Ce fxzz 72 -6.776147 1 Ce fxxx
Vector 127 Occ=0.000000D+00 E= 1.078008D+01
MO Center= -5.4D-01, -8.5D-07, 2.1D-06, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.394948 1 Ce dzz 53 4.162476 1 Ce dyy
49 3.736161 1 Ce dzz 43 -3.604251 1 Ce dzz
47 -3.571075 1 Ce dyy 41 3.435582 1 Ce dyy
105 -2.454823 1 Ce gxxyy 116 2.434496 1 Ce gzzzz
112 -2.310416 1 Ce gyyyy 107 2.280989 1 Ce gxxzz
Vector 128 Occ=0.000000D+00 E= 1.078107D+01
MO Center= -5.4D-01, -1.0D-06, -3.6D-06, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.565638 1 Ce dyz 48 -7.311837 1 Ce dyz
42 7.045900 1 Ce dyz 106 -4.746370 1 Ce gxxyz
113 -4.750955 1 Ce gyyyz 115 -4.746703 1 Ce gyzzz
36 -3.505340 1 Ce dyz 60 0.403868 1 Ce dyz
Vector 129 Occ=0.000000D+00 E= 1.079965D+01
MO Center= -5.4D-01, 1.4D-06, -2.6D-06, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.738725 1 Ce dxz 46 -7.387674 1 Ce dxz
40 7.073547 1 Ce dxz 104 -4.904081 1 Ce gxxxz
109 -4.871934 1 Ce gxyyz 111 -4.868660 1 Ce gxzzz
34 -3.509894 1 Ce dxz 58 0.473262 1 Ce dxz
28 -0.071357 1 Ce pz 132 -0.070915 2 Cl pz
Vector 130 Occ=0.000000D+00 E= 1.081292D+01
MO Center= -5.4D-01, -2.1D-06, 3.2D-06, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.742513 1 Ce dxy 45 -7.393382 1 Ce dxy
39 7.075428 1 Ce dxy 103 -4.907961 1 Ce gxxxy
108 -4.869381 1 Ce gxyyy 110 -4.871418 1 Ce gxyzz
33 -3.508399 1 Ce dxy 57 0.473124 1 Ce dxy
27 -0.080449 1 Ce py 131 -0.071011 2 Cl py
Vector 131 Occ=0.000000D+00 E= 1.093315D+01
MO Center= -5.4D-01, 2.3D-06, 6.4D-07, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.689480 1 Ce dxx 44 -4.656623 1 Ce dxx
38 4.199455 1 Ce dxx 102 -3.484138 1 Ce gxxxx
114 3.027131 1 Ce gyyzz 53 -2.991340 1 Ce dyy
55 -2.608860 1 Ce dzz 47 2.285165 1 Ce dyy
41 -2.210849 1 Ce dyy 32 -2.067074 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.441637D+01
MO Center= 2.0D+00, -1.9D-09, -2.0D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.901216 2 Cl s 122 4.249117 2 Cl s
119 -3.152385 2 Cl s 142 -2.539471 2 Cl dxx
145 -2.534020 2 Cl dyy 147 -2.534014 2 Cl dzz
151 -1.824188 2 Cl dyy 153 -1.824195 2 Cl dzz
148 -1.803523 2 Cl dxx 120 1.422339 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.720439D+01
MO Center= -5.4D-01, -5.3D-10, -1.1D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.388888 1 Ce pz 74 -16.206824 1 Ce fxxz
79 -16.204929 1 Ce fyyz 81 -16.204998 1 Ce fzzz
25 12.302539 1 Ce pz 84 -12.233121 1 Ce fxxz
89 -12.234191 1 Ce fyyz 91 -12.233814 1 Ce fzzz
19 10.027839 1 Ce pz 16 8.626560 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.722357D+01
MO Center= -5.4D-01, -2.1D-06, -4.8D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.351372 1 Ce py 73 -16.193412 1 Ce fxxy
78 -16.193148 1 Ce fyyy 80 -16.197653 1 Ce fyzz
24 12.278440 1 Ce py 83 -12.211891 1 Ce fxxy
88 -12.211835 1 Ce fyyy 90 -12.208984 1 Ce fyzz
18 10.046178 1 Ce py 15 8.623669 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.725463D+01
MO Center= -5.4D-01, 2.2D-06, 1.1D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.647903 1 Ce px 72 -16.294179 1 Ce fxxx
75 -16.307898 1 Ce fxyy 77 -16.313964 1 Ce fxzz
82 -12.566853 1 Ce fxxx 85 -12.536617 1 Ce fxyy
87 -12.532739 1 Ce fxzz 23 12.428083 1 Ce px
17 9.891968 1 Ce px 14 8.650237 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.488108D+01
MO Center= -5.3D-01, 8.0D-09, 4.9D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.976429 1 Ce s 4 -24.666457 1 Ce s
32 -12.808127 1 Ce dxx 35 -12.787437 1 Ce dyy
37 -12.789188 1 Ce dzz 3 12.289846 1 Ce s
2 -4.674437 1 Ce s 6 4.466911 1 Ce s
7 2.729717 1 Ce s 44 -2.122996 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.597539D+01
MO Center= 2.0D+00, 5.3D-10, 3.2D-08, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.441608 2 Cl pz 125 3.406125 2 Cl pz
135 -2.416139 2 Cl pz 138 1.258542 2 Cl pz
141 -0.605983 2 Cl pz 28 0.480048 1 Ce pz
94 -0.300292 1 Ce fxxz 132 0.294690 2 Cl pz
99 -0.232191 1 Ce fyyz 101 -0.232179 1 Ce fzzz
Vector 138 Occ=0.000000D+00 E= 2.597543D+01
MO Center= 2.0D+00, 2.4D-08, -1.6D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.441608 2 Cl py 124 3.406125 2 Cl py
134 -2.416139 2 Cl py 137 1.258540 2 Cl py
140 -0.605970 2 Cl py 27 0.480116 1 Ce py
93 -0.300352 1 Ce fxxy 131 0.294676 2 Cl py
98 -0.232220 1 Ce fyyy 100 -0.232230 1 Ce fyzz
Vector 139 Occ=0.000000D+00 E= 2.700621D+01
MO Center= 2.0D+00, 7.4D-10, 7.0D-10, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.532081 2 Cl px 126 3.534691 2 Cl px
133 -2.693392 2 Cl px 136 1.757919 2 Cl px
5 -1.195367 1 Ce s 102 0.979998 1 Ce gxxxx
50 -0.915632 1 Ce dxx 4 0.885232 1 Ce s
121 0.597788 2 Cl s 26 0.545455 1 Ce px
Vector 140 Occ=0.000000D+00 E= 6.326138D+01
MO Center= -5.4D-01, 2.1D-10, -2.6D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.790785 1 Ce pz 16 7.741206 1 Ce pz
19 7.673410 1 Ce pz 74 -7.217764 1 Ce fxxz
79 -7.217979 1 Ce fyyz 81 -7.217636 1 Ce fzzz
25 4.548527 1 Ce pz 84 -4.489099 1 Ce fxxz
89 -4.488699 1 Ce fyyz 91 -4.488826 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.327181D+01
MO Center= -5.4D-01, -9.7D-08, -1.6D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.790832 1 Ce py 15 7.747762 1 Ce py
18 7.672271 1 Ce py 73 -7.216830 1 Ce fxxy
78 -7.216975 1 Ce fyyy 80 -7.217517 1 Ce fyzz
24 4.548568 1 Ce py 83 -4.489303 1 Ce fxxy
88 -4.488898 1 Ce fyyy 90 -4.488541 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.328938D+01
MO Center= -5.4D-01, 1.1D-07, 2.6D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.909471 1 Ce px 14 7.771393 1 Ce px
17 7.632934 1 Ce px 72 -7.266766 1 Ce fxxx
75 -7.271467 1 Ce fxyy 77 -7.271937 1 Ce fxzz
82 -4.625400 1 Ce fxxx 23 4.600980 1 Ce px
85 -4.614913 1 Ce fxyy 87 -4.614558 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.727454D+01
MO Center= -5.4D-01, -1.3D-08, -5.3D-10, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.305551 1 Ce s 4 -33.969777 1 Ce s
3 24.268108 1 Ce s 32 -12.939821 1 Ce dxx
35 -12.931827 1 Ce dyy 37 -12.932130 1 Ce dzz
2 -11.006732 1 Ce s 6 3.099041 1 Ce s
7 2.637913 1 Ce s 8 -2.282209 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.344468D+02
MO Center= -5.4D-01, 5.9D-09, -9.5D-09, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.987668 1 Ce s 5 9.631986 1 Ce s
4 -9.260726 1 Ce s 2 -6.668258 1 Ce s
32 -2.893630 1 Ce dxx 35 -2.892297 1 Ce dyy
37 -2.892330 1 Ce dzz 1 1.210175 1 Ce s
8 -0.840909 1 Ce s 7 0.457209 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.667241D+02
MO Center= -5.4D-01, -4.3D-11, 6.3D-08, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.787960 1 Ce pz 64 25.914977 1 Ce fxxz
69 25.914848 1 Ce fyyz 71 25.914798 1 Ce fzzz
19 -21.865618 1 Ce pz 74 15.388497 1 Ce fxxz
79 15.388785 1 Ce fyyz 81 15.388855 1 Ce fzzz
22 -10.450091 1 Ce pz 84 4.043757 1 Ce fxxz
Vector 146 Occ=0.000000D+00 E= 1.667350D+02
MO Center= -5.4D-01, 2.8D-09, -4.0D-11, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.786920 1 Ce py 63 25.914347 1 Ce fxxy
68 25.914304 1 Ce fyyy 70 25.914412 1 Ce fyzz
18 -21.866187 1 Ce py 73 15.389448 1 Ce fxxy
78 15.389640 1 Ce fyyy 80 15.389481 1 Ce fyzz
21 -10.451351 1 Ce py 83 4.044344 1 Ce fxxy
Vector 147 Occ=0.000000D+00 E= 1.667848D+02
MO Center= -5.4D-01, -1.1D-08, -5.4D-08, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.775672 1 Ce px 62 25.916506 1 Ce fxxx
65 25.915619 1 Ce fxyy 67 25.915813 1 Ce fxzz
17 -21.847626 1 Ce px 72 15.423242 1 Ce fxxx
75 15.426409 1 Ce fxyy 77 15.426157 1 Ce fxzz
20 -10.525997 1 Ce px 82 4.128378 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.214209D+02
MO Center= 2.0D+00, 3.3D-11, 4.1D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978339 2 Cl s 119 -1.762657 2 Cl s
117 -1.555303 2 Cl s 121 1.117593 2 Cl s
122 0.973272 2 Cl s 120 0.788133 2 Cl s
142 -0.610488 2 Cl dxx 145 -0.609515 2 Cl dyy
147 -0.609515 2 Cl dzz 151 -0.414061 2 Cl dyy
Vector 149 Occ=0.000000D+00 E= 2.549214D+02
MO Center= -5.4D-01, 2.7D-09, 2.3D-09, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.313197 1 Ce s 3 22.821506 1 Ce s
4 -21.710323 1 Ce s 2 -12.511096 1 Ce s
32 -7.254150 1 Ce dxx 35 -7.250092 1 Ce dyy
37 -7.250147 1 Ce dzz 8 -1.768194 1 Ce s
7 1.258428 1 Ce s 50 0.997266 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.636950D+02
MO Center= -5.4D-01, 5.5D-10, 6.3D-11, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.764708 1 Ce s 5 19.078227 1 Ce s
4 -18.168764 1 Ce s 2 -17.883584 1 Ce s
32 -5.685432 1 Ce dxx 35 -5.682295 1 Ce dyy
37 -5.682288 1 Ce dzz 1 1.917617 1 Ce s
8 -1.740775 1 Ce s 50 0.918329 1 Ce dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026162D+02
MO Center= 2.0D+00, -4.0D-11, -4.4D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.653966 2 Cl s 117 0.411435 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.107937D+01
MO Center= -5.4D-01, -3.3D-08, -1.6D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.113027 1 Ce s 4 1.035745 1 Ce s
3 -0.594322 1 Ce s 2 0.213187 1 Ce s
6 -0.209318 1 Ce s 7 -0.120539 1 Ce s
8 0.057427 1 Ce s 43 -0.038951 1 Ce dzz
38 -0.038549 1 Ce dxx 41 -0.037535 1 Ce dyy
Vector 3 Occ=1.000000D+00 E=-9.761796D+00
MO Center= 2.0D+00, -2.4D-08, -2.6D-08, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.616051 2 Cl s 119 0.498087 2 Cl s
118 -0.327452 2 Cl s 117 -0.121951 2 Cl s
121 0.025165 2 Cl s
Vector 4 Occ=1.000000D+00 E=-8.010763D+00
MO Center= -5.4D-01, -3.3D-08, -3.9D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.634517 1 Ce pz 13 0.315611 1 Ce pz
19 -0.151679 1 Ce pz
Vector 5 Occ=1.000000D+00 E=-8.001522D+00
MO Center= -5.4D-01, -8.4D-08, 5.2D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.634114 1 Ce px 11 0.315553 1 Ce px
17 -0.152516 1 Ce px
Vector 6 Occ=1.000000D+00 E=-7.987034D+00
MO Center= -5.4D-01, 9.4D-08, -1.3D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.634437 1 Ce py 12 0.315552 1 Ce py
18 -0.151453 1 Ce py
Vector 7 Occ=1.000000D+00 E=-7.482934D+00
MO Center= 2.0D+00, -3.6D-09, -3.9D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.238731 2 Cl px 126 0.335727 2 Cl px
133 0.045115 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.482394D+00
MO Center= 2.0D+00, -1.3D-09, 2.5D-08, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.238604 2 Cl pz 128 0.335630 2 Cl pz
135 0.045555 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.482345D+00
MO Center= 2.0D+00, 2.3D-08, -1.1D-09, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.238608 2 Cl py 127 0.335630 2 Cl py
134 0.045546 2 Cl py
Vector 10 Occ=1.000000D+00 E=-4.128094D+00
MO Center= -5.4D-01, -2.6D-07, 5.5D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.962600 1 Ce dxz 40 0.677552 1 Ce dxz
46 0.280254 1 Ce dxz
Vector 11 Occ=1.000000D+00 E=-4.115077D+00
MO Center= -5.4D-01, 2.9D-07, -3.9D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.962465 1 Ce dyz 42 0.676842 1 Ce dyz
48 0.281339 1 Ce dyz
Vector 12 Occ=1.000000D+00 E=-4.098141D+00
MO Center= -5.4D-01, 5.1D-08, 9.7D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.543437 1 Ce dxx 38 0.381184 1 Ce dxx
37 -0.374593 1 Ce dzz 43 -0.263121 1 Ce dzz
35 -0.167585 1 Ce dyy 44 0.158944 1 Ce dxx
41 -0.118009 1 Ce dyy 49 -0.110183 1 Ce dzz
47 -0.049075 1 Ce dyy
Vector 13 Occ=1.000000D+00 E=-4.093187D+00
MO Center= -5.4D-01, -1.1D-06, 9.4D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.962635 1 Ce dxy 39 0.676149 1 Ce dxy
45 0.281555 1 Ce dxy
Vector 14 Occ=1.000000D+00 E=-4.089129D+00
MO Center= -5.4D-01, 1.1D-06, -3.8D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.529623 1 Ce dyy 37 -0.410369 1 Ce dzz
41 0.371677 1 Ce dyy 43 -0.288046 1 Ce dzz
47 0.155121 1 Ce dyy 49 -0.121065 1 Ce dzz
32 -0.119694 1 Ce dxx 38 -0.084230 1 Ce dxx
44 -0.035206 1 Ce dxx
Vector 15 Occ=1.000000D+00 E=-1.540154D+00
MO Center= -5.3D-01, -6.8D-08, 2.3D-06, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.775171 1 Ce s 4 -0.573386 1 Ce s
8 -0.365610 1 Ce s 3 0.297043 1 Ce s
49 -0.195755 1 Ce dzz 44 -0.192017 1 Ce dxx
47 -0.191059 1 Ce dyy 55 -0.167085 1 Ce dzz
50 -0.165794 1 Ce dxx 53 -0.162890 1 Ce dyy
Vector 16 Occ=1.000000D+00 E=-9.001781D-01
MO Center= 1.1D+00, -8.1D-07, -9.8D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.526169 2 Cl s 23 0.343202 1 Ce px
120 -0.319382 2 Cl s 122 0.236910 2 Cl s
20 0.226827 1 Ce px 14 0.193049 1 Ce px
119 -0.167240 2 Cl s 118 0.085298 2 Cl s
26 0.083304 1 Ce px 11 0.076313 1 Ce px
Vector 17 Occ=1.000000D+00 E=-8.201028D-01
MO Center= -5.3D-01, -2.5D-07, -5.9D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.637359 1 Ce pz 22 0.426929 1 Ce pz
16 0.372186 1 Ce pz 13 0.147500 1 Ce pz
28 0.091570 1 Ce pz 94 0.045785 1 Ce fxxz
99 0.040720 1 Ce fyyz 101 0.039960 1 Ce fzzz
19 -0.039587 1 Ce pz
Vector 18 Occ=1.000000D+00 E=-8.092603D-01
MO Center= -5.3D-01, 8.3D-06, 4.8D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.638798 1 Ce py 21 0.424869 1 Ce py
15 0.370387 1 Ce py 12 0.146677 1 Ce py
27 0.095415 1 Ce py 93 0.045327 1 Ce fxxy
100 0.043057 1 Ce fyzz 18 -0.040032 1 Ce py
98 0.040082 1 Ce fyyy
Vector 19 Occ=1.000000D+00 E=-7.881248D-01
MO Center= 3.5D-01, -1.2D-05, -6.5D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.546110 1 Ce px 121 -0.381414 2 Cl s
20 0.359361 1 Ce px 14 0.310963 1 Ce px
120 0.234130 2 Cl s 122 -0.210479 2 Cl s
11 0.123093 1 Ce px 119 0.123075 2 Cl s
118 -0.062616 2 Cl s 97 0.055827 1 Ce fxzz
Vector 20 Occ=1.000000D+00 E=-3.753581D-01
MO Center= 1.8D+00, 4.7D-06, 6.4D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.531922 2 Cl px 139 0.367523 2 Cl px
123 -0.331713 2 Cl px 133 0.248330 2 Cl px
23 0.136996 1 Ce px 9 -0.119070 1 Ce s
20 0.109149 1 Ce px 14 0.094145 1 Ce px
5 -0.085137 1 Ce s 126 -0.083669 2 Cl px
Vector 21 Occ=1.000000D+00 E=-3.725228D-01
MO Center= 1.9D+00, -1.1D-06, -1.4D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.539266 2 Cl pz 141 0.400850 2 Cl pz
125 -0.329986 2 Cl pz 135 0.243830 2 Cl pz
94 0.086737 1 Ce fxxz 128 -0.082656 2 Cl pz
52 0.062354 1 Ce dxz 28 -0.060348 1 Ce pz
104 0.052458 1 Ce gxxxz 58 0.049286 1 Ce dxz
Vector 22 Occ=1.000000D+00 E=-3.722378D-01
MO Center= 1.9D+00, -1.1D-05, -9.8D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.539446 2 Cl py 140 0.401178 2 Cl py
124 -0.330149 2 Cl py 134 0.244006 2 Cl py
93 0.085603 1 Ce fxxy 127 -0.082698 2 Cl py
27 -0.060799 1 Ce py 51 0.059236 1 Ce dxy
103 0.052364 1 Ce gxxxy 57 0.048489 1 Ce dxy
Vector 23 Occ=0.000000D+00 E=-2.096891D-02
MO Center= -7.1D-01, 5.7D-04, 7.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.266684 1 Ce s 9 -0.615680 1 Ce s
26 -0.308440 1 Ce px 59 0.220075 1 Ce dyy
61 0.215484 1 Ce dzz 97 0.165834 1 Ce fxzz
5 0.161522 1 Ce s 95 0.161397 1 Ce fxyy
92 0.123906 1 Ce fxxx 129 -0.121024 2 Cl s
Vector 24 Occ=0.000000D+00 E= 2.921700D-02
MO Center= -1.2D+00, 9.2D-05, 1.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.346134 1 Ce s 29 1.799152 1 Ce px
26 -1.341205 1 Ce px 129 -1.265331 2 Cl s
130 0.790470 2 Cl px 95 0.564254 1 Ce fxyy
97 0.559189 1 Ce fxzz 56 -0.519811 1 Ce dxx
92 0.516201 1 Ce fxxx 59 -0.386038 1 Ce dyy
Vector 25 Occ=0.000000D+00 E= 3.507842D-02
MO Center= -8.7D-01, 8.9D-05, -1.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.682830 1 Ce pz 31 -1.214316 1 Ce pz
99 -0.706747 1 Ce fyyz 101 -0.706666 1 Ce fzzz
94 -0.680580 1 Ce fxxz 58 0.287474 1 Ce dxz
52 0.247210 1 Ce dxz 25 -0.200564 1 Ce pz
22 0.190110 1 Ce pz 89 -0.122091 1 Ce fyyz
Vector 26 Occ=0.000000D+00 E= 3.585779D-02
MO Center= -8.6D-01, 2.7D-05, 2.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.651643 1 Ce py 30 -1.215854 1 Ce py
98 -0.693273 1 Ce fyyy 100 -0.689150 1 Ce fyzz
93 -0.671201 1 Ce fxxy 57 0.280968 1 Ce dxy
51 0.229496 1 Ce dxy 21 0.188876 1 Ce py
24 -0.184697 1 Ce py 88 -0.122446 1 Ce fyyy
Vector 27 Occ=0.000000D+00 E= 5.250376D-02
MO Center= 1.4D+00, -1.0D-04, -1.2D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.334042 1 Ce s 10 -2.036165 1 Ce s
56 -1.337333 1 Ce dxx 59 -1.032668 1 Ce dyy
61 -1.037167 1 Ce dzz 130 -0.814500 2 Cl px
50 -0.590390 1 Ce dxx 8 -0.585817 1 Ce s
139 0.358863 2 Cl px 122 0.341281 2 Cl s
Vector 28 Occ=0.000000D+00 E= 5.547201D-02
MO Center= -5.1D-01, -3.5D-04, -5.4D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.224409 1 Ce dyz 54 0.973516 1 Ce dyz
36 -0.240632 1 Ce dyz 113 -0.211150 1 Ce gyyyz
115 -0.204954 1 Ce gyzzz 106 -0.182999 1 Ce gxxyz
42 -0.131855 1 Ce dyz 48 0.066138 1 Ce dyz
152 0.052673 2 Cl dyz 96 0.049821 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E= 5.848936D-02
MO Center= -5.1D-01, -2.6D-04, -5.7D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.649119 1 Ce dzz 59 0.594975 1 Ce dyy
55 -0.487943 1 Ce dzz 53 0.468987 1 Ce dyy
9 0.155955 1 Ce s 37 0.118552 1 Ce dzz
35 -0.117854 1 Ce dyy 112 -0.106991 1 Ce gyyyy
116 0.104972 1 Ce gzzzz 105 -0.095316 1 Ce gxxyy
Vector 30 Occ=0.000000D+00 E= 6.508187D-02
MO Center= -2.5D-02, 2.2D-04, 1.8D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.102418 1 Ce dxz 52 0.827932 1 Ce dxz
132 0.493213 2 Cl pz 141 -0.493083 2 Cl pz
28 -0.292414 1 Ce pz 34 -0.221952 1 Ce dxz
94 0.174361 1 Ce fxxz 31 0.150315 1 Ce pz
138 -0.138432 2 Cl pz 101 0.136808 1 Ce fzzz
Vector 31 Occ=0.000000D+00 E= 6.839052D-02
MO Center= 8.0D-03, 2.9D-04, 2.7D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.107800 1 Ce dxy 51 0.798809 1 Ce dxy
131 0.562043 2 Cl py 140 -0.520266 2 Cl py
27 -0.280576 1 Ce py 33 -0.214104 1 Ce dxy
93 0.162937 1 Ce fxxy 137 -0.137123 2 Cl py
39 -0.129836 1 Ce dxy 98 0.129538 1 Ce fyyy
Vector 32 Occ=0.000000D+00 E= 7.852921D-02
MO Center= 4.6D-01, -3.6D-04, -4.6D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.542497 1 Ce s 10 -3.067865 1 Ce s
59 -1.592663 1 Ce dyy 61 -1.568600 1 Ce dzz
56 -1.523463 1 Ce dxx 130 1.384755 2 Cl px
8 -0.783047 1 Ce s 122 -0.665419 2 Cl s
53 -0.487609 1 Ce dyy 55 -0.468167 1 Ce dzz
Vector 33 Occ=0.000000D+00 E= 9.994124D-02
MO Center= 2.0D+00, 1.3D-05, -1.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.844382 2 Cl pz 31 -0.893922 1 Ce pz
141 -0.679146 2 Cl pz 58 -0.633452 1 Ce dxz
52 -0.384317 1 Ce dxz 28 -0.335163 1 Ce pz
99 0.169075 1 Ce fyyz 101 0.167546 1 Ce fzzz
109 0.125297 1 Ce gxyyz 111 0.122584 1 Ce gxzzz
Vector 34 Occ=0.000000D+00 E= 1.010276D-01
MO Center= 2.0D+00, 9.9D-06, 3.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.823593 2 Cl py 30 -0.894719 1 Ce py
57 -0.689982 1 Ce dxy 140 -0.656148 2 Cl py
51 -0.411928 1 Ce dxy 27 -0.327558 1 Ce py
100 0.166231 1 Ce fyzz 98 0.163724 1 Ce fyyy
108 0.131218 1 Ce gxyyy 110 0.125774 1 Ce gxyzz
Vector 35 Occ=0.000000D+00 E= 1.411925D-01
MO Center= 1.2D+00, -1.9D-05, -2.8D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.752224 2 Cl s 26 -3.118281 1 Ce px
122 -2.505255 2 Cl s 130 -2.415521 2 Cl px
9 -1.948607 1 Ce s 97 1.396200 1 Ce fxzz
95 1.381160 1 Ce fxyy 92 1.246783 1 Ce fxxx
29 -0.918869 1 Ce px 10 -0.737359 1 Ce s
Vector 36 Occ=0.000000D+00 E= 1.580592D-01
MO Center= -7.9D-01, -8.2D-05, -1.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.122146 1 Ce s 129 -5.384969 2 Cl s
29 2.931991 1 Ce px 59 -1.522735 1 Ce dyy
61 -1.516463 1 Ce dzz 130 1.406248 2 Cl px
122 1.387378 2 Cl s 139 0.687419 2 Cl px
26 -0.543426 1 Ce px 8 -0.524261 1 Ce s
Vector 37 Occ=0.000000D+00 E= 2.472381D-01
MO Center= -5.5D-01, 2.9D-05, 6.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.752727 1 Ce pz 99 -3.235318 1 Ce fyyz
101 -2.974925 1 Ce fzzz 94 -2.203980 1 Ce fxxz
25 -1.677982 1 Ce pz 31 -0.851283 1 Ce pz
64 0.809291 1 Ce fxxz 89 -0.757571 1 Ce fyyz
91 -0.521279 1 Ce fzzz 74 0.485306 1 Ce fxxz
Vector 38 Occ=0.000000D+00 E= 2.475849D-01
MO Center= -5.0D-01, 1.3D-03, -7.4D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.487921 1 Ce s 56 -3.670235 1 Ce dxx
59 -3.299593 1 Ce dyy 61 -3.301649 1 Ce dzz
10 -2.264635 1 Ce s 26 -2.273398 1 Ce px
8 -1.157999 1 Ce s 92 1.095053 1 Ce fxxx
95 0.955720 1 Ce fxyy 50 -0.764972 1 Ce dxx
Vector 39 Occ=0.000000D+00 E= 2.496799D-01
MO Center= -6.8D-01, -1.6D-03, -6.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.873277 1 Ce py 100 -4.855479 1 Ce fyzz
98 -4.637013 1 Ce fyyy 93 -4.459997 1 Ce fxxy
24 -2.679119 1 Ce py 30 -1.314255 1 Ce py
90 -0.882456 1 Ce fyzz 88 -0.692275 1 Ce fyyy
83 -0.598381 1 Ce fxxy 131 0.375148 2 Cl py
Vector 40 Occ=0.000000D+00 E= 2.497062D-01
MO Center= -5.3D-01, -2.7D-04, 7.0D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.331003 1 Ce py 66 -1.667206 1 Ce fxyz
96 -1.378246 1 Ce fxyz 76 -1.213527 1 Ce fxyz
86 -1.167501 1 Ce fxyz 100 -1.040262 1 Ce fyzz
98 -0.994825 1 Ce fyyy 93 -0.954528 1 Ce fxxy
24 -0.574403 1 Ce py 30 -0.281801 1 Ce py
Vector 41 Occ=0.000000D+00 E= 2.507701D-01
MO Center= -6.1D-01, 8.6D-05, 1.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.391325 1 Ce pz 94 -4.484930 1 Ce fxxz
101 -3.976093 1 Ce fzzz 99 -3.720612 1 Ce fyyz
25 -2.277052 1 Ce pz 31 -1.090824 1 Ce pz
84 -1.063437 1 Ce fxxz 64 -0.606043 1 Ce fxxz
74 -0.581073 1 Ce fxxz 91 -0.575549 1 Ce fzzz
Vector 42 Occ=0.000000D+00 E= 2.570368D-01
MO Center= -6.3D-01, 1.7D-03, -5.6D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.252745 1 Ce s 56 -2.714616 1 Ce dxx
59 -2.505278 1 Ce dyy 61 -2.505233 1 Ce dzz
10 -1.596384 1 Ce s 8 -0.868328 1 Ce s
67 0.741300 1 Ce fxzz 65 -0.705885 1 Ce fxyy
95 -0.681671 1 Ce fxyy 129 -0.589133 2 Cl s
Vector 43 Occ=0.000000D+00 E= 2.592608D-01
MO Center= -5.4D-01, -1.3D-03, -1.2D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.032456 1 Ce py 93 -1.598883 1 Ce fxxy
98 -1.495592 1 Ce fyyy 70 1.048221 1 Ce fyzz
24 -0.728353 1 Ce py 80 0.713785 1 Ce fyzz
90 0.536507 1 Ce fyzz 83 -0.462427 1 Ce fxxy
100 -0.464547 1 Ce fyzz 88 -0.368260 1 Ce fyyy
Vector 44 Occ=0.000000D+00 E= 2.659842D-01
MO Center= -5.3D-01, -2.7D-05, -1.8D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.031842 1 Ce fyyz 69 0.895090 1 Ce fyyz
89 0.683887 1 Ce fyyz 79 0.659088 1 Ce fyyz
28 -0.649369 1 Ce pz 94 0.584245 1 Ce fxxz
71 -0.413520 1 Ce fzzz 64 0.344360 1 Ce fxxz
81 -0.290876 1 Ce fzzz 84 0.291044 1 Ce fxxz
Vector 45 Occ=0.000000D+00 E= 2.701746D-01
MO Center= -4.6D-01, -6.6D-05, -2.7D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -1.505628 1 Ce fxxy 27 1.483981 1 Ce py
63 -0.960735 1 Ce fxxy 83 -0.798324 1 Ce fxxy
100 -0.766877 1 Ce fyzz 73 -0.720871 1 Ce fxxy
68 0.367391 1 Ce fyyy 98 -0.333893 1 Ce fyyy
24 -0.327932 1 Ce py 78 0.243687 1 Ce fyyy
Vector 46 Occ=0.000000D+00 E= 2.734197D-01
MO Center= -5.8D-01, -4.7D-05, -6.8D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.689282 1 Ce s 26 5.771152 1 Ce px
92 -2.681134 1 Ce fxxx 59 -2.597155 1 Ce dyy
61 -2.597978 1 Ce dzz 56 -2.425039 1 Ce dxx
129 -2.307675 2 Cl s 97 -2.271250 1 Ce fxzz
95 -1.808567 1 Ce fxyy 130 1.541872 2 Cl px
Vector 47 Occ=0.000000D+00 E= 3.180015D-01
MO Center= 6.7D-01, 3.3D-05, 4.5D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 13.554138 1 Ce px 95 -5.670996 1 Ce fxyy
97 -5.584204 1 Ce fxzz 92 -5.310171 1 Ce fxxx
23 -3.729970 1 Ce px 139 1.845649 2 Cl px
129 -1.053136 2 Cl s 56 0.989073 1 Ce dxx
122 -0.959612 2 Cl s 85 -0.752225 1 Ce fxyy
Vector 48 Occ=0.000000D+00 E= 4.115337D-01
MO Center= -3.7D-01, -6.4D-06, -4.0D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.959400 1 Ce dyz 115 -1.335016 1 Ce gyzzz
113 -1.323852 1 Ce gyyyz 106 -1.255807 1 Ce gxxyz
48 -0.663116 1 Ce dyz 42 0.338315 1 Ce dyz
152 0.299078 2 Cl dyz 36 0.250104 1 Ce dyz
96 0.119099 1 Ce fxyz 66 -0.111900 1 Ce fxyz
Vector 49 Occ=0.000000D+00 E= 4.145935D-01
MO Center= -3.7D-01, 5.6D-08, 3.4D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.973241 1 Ce dyy 61 -0.970898 1 Ce dzz
112 -0.663272 1 Ce gyyyy 116 0.664370 1 Ce gzzzz
105 -0.633492 1 Ce gxxyy 107 0.632548 1 Ce gxxzz
47 -0.329402 1 Ce dyy 49 0.329675 1 Ce dzz
41 0.168921 1 Ce dyy 43 -0.169521 1 Ce dzz
Vector 50 Occ=0.000000D+00 E= 4.412120D-01
MO Center= -3.6D-02, 8.3D-06, -1.0D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.223907 1 Ce dxz 111 -1.239209 1 Ce gxzzz
109 -1.229150 1 Ce gxyyz 141 -1.115666 2 Cl pz
104 -1.102096 1 Ce gxxxz 46 -0.595036 1 Ce dxz
28 -0.478605 1 Ce pz 94 0.445226 1 Ce fxxz
138 0.427146 2 Cl pz 40 0.303552 1 Ce dxz
Vector 51 Occ=0.000000D+00 E= 4.439914D-01
MO Center= -6.9D-03, -6.5D-05, 1.5D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.199958 1 Ce dxy 110 -1.258341 1 Ce gxyzz
108 -1.238482 1 Ce gxyyy 140 -1.151684 2 Cl py
103 -1.104339 1 Ce gxxxy 45 -0.590193 1 Ce dxy
137 0.446582 2 Cl py 93 0.382147 1 Ce fxxy
27 -0.360020 1 Ce py 39 0.302866 1 Ce dxy
Vector 52 Occ=0.000000D+00 E= 4.562793D-01
MO Center= 2.1D+00, -2.1D-06, -8.3D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.843639 2 Cl px 9 -2.244463 1 Ce s
26 -2.172833 1 Ce px 122 -2.142749 2 Cl s
92 1.882604 1 Ce fxxx 130 -1.750845 2 Cl px
56 1.395570 1 Ce dxx 95 1.146485 1 Ce fxyy
97 1.105074 1 Ce fxzz 136 -0.853559 2 Cl px
Vector 53 Occ=0.000000D+00 E= 4.964256D-01
MO Center= 1.6D+00, 2.4D-05, 1.2D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.849907 2 Cl pz 132 -1.406987 2 Cl pz
58 1.083131 1 Ce dxz 104 -0.907892 1 Ce gxxxz
138 -0.907637 2 Cl pz 111 -0.647197 1 Ce gxzzz
109 -0.641626 1 Ce gxyyz 94 -0.616236 1 Ce fxxz
150 0.520727 2 Cl dxz 31 0.426275 1 Ce pz
Vector 54 Occ=0.000000D+00 E= 4.974728D-01
MO Center= 1.5D+00, 3.0D-04, 4.1D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.845945 2 Cl py 131 -1.407401 2 Cl py
57 1.101757 1 Ce dxy 103 -0.923886 1 Ce gxxxy
137 -0.908650 2 Cl py 110 -0.672905 1 Ce gxyzz
108 -0.663670 1 Ce gxyyy 93 -0.584197 1 Ce fxxy
149 0.505010 2 Cl dxy 30 0.428217 1 Ce py
Vector 55 Occ=0.000000D+00 E= 4.980828D-01
MO Center= -7.5D-01, -2.2D-04, -2.4D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.278948 1 Ce px 9 5.002684 1 Ce s
129 -3.847595 2 Cl s 23 -3.499748 1 Ce px
122 -3.054566 2 Cl s 95 -2.930790 1 Ce fxyy
97 -2.854072 1 Ce fxzz 92 -2.733171 1 Ce fxxx
56 2.393951 1 Ce dxx 29 1.687991 1 Ce px
Vector 56 Occ=0.000000D+00 E= 5.245917D-01
MO Center= 1.4D+00, -3.3D-05, -5.9D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.381598 2 Cl dyz 96 1.166704 1 Ce fxyz
106 0.669202 1 Ce gxxyz 60 -0.624782 1 Ce dyz
66 -0.566862 1 Ce fxyz 86 -0.531176 1 Ce fxyz
76 -0.322507 1 Ce fxyz 115 0.313868 1 Ce gyzzz
113 0.310847 1 Ce gyyyz 146 0.292290 2 Cl dyz
Vector 57 Occ=0.000000D+00 E= 5.252212D-01
MO Center= 1.4D+00, -3.0D-05, -2.2D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.717010 2 Cl dyy 97 0.671626 1 Ce fxzz
153 0.667043 2 Cl dzz 95 -0.451536 1 Ce fxyy
59 0.369208 1 Ce dyy 107 0.358679 1 Ce gxxzz
105 -0.320432 1 Ce gxxyy 65 0.297263 1 Ce fxyy
26 -0.290579 1 Ce px 67 -0.270450 1 Ce fxzz
Vector 58 Occ=0.000000D+00 E= 5.529122D-01
MO Center= 9.9D-01, 2.6D-05, -1.7D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.038949 1 Ce pz 94 -2.268209 1 Ce fxxz
101 -1.133953 1 Ce fzzz 99 -1.103004 1 Ce fyyz
141 -1.044461 2 Cl pz 150 0.988380 2 Cl dxz
25 -0.698515 1 Ce pz 64 0.575073 1 Ce fxxz
138 0.548022 2 Cl pz 132 0.479772 2 Cl pz
Vector 59 Occ=0.000000D+00 E= 5.557126D-01
MO Center= 1.8D+00, -2.3D-04, 1.6D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.434294 2 Cl s 129 -4.355883 2 Cl s
121 -3.778348 2 Cl s 148 -2.789258 2 Cl dxx
151 -2.175349 2 Cl dyy 153 -2.182243 2 Cl dzz
9 1.854946 1 Ce s 26 1.590745 1 Ce px
130 1.321076 2 Cl px 29 1.198358 1 Ce px
Vector 60 Occ=0.000000D+00 E= 5.571316D-01
MO Center= 9.9D-01, 2.3D-04, 3.6D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.069552 1 Ce py 93 -2.246549 1 Ce fxxy
98 -1.160644 1 Ce fyyy 100 -1.134375 1 Ce fyzz
140 -1.018079 2 Cl py 149 1.005405 2 Cl dxy
24 -0.691928 1 Ce py 63 0.597387 1 Ce fxxy
137 0.530886 2 Cl py 131 0.464646 2 Cl py
Vector 61 Occ=0.000000D+00 E= 6.888246D-01
MO Center= -5.3D-01, -2.3D-05, -2.9D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.407189 1 Ce fyzz 70 -0.776955 1 Ce fyzz
98 -0.746821 1 Ce fyyy 90 -0.680676 1 Ce fyzz
80 -0.424097 1 Ce fyzz 68 0.260458 1 Ce fyyy
88 0.227497 1 Ce fyyy 78 0.142711 1 Ce fyyy
27 -0.082119 1 Ce py 24 0.037193 1 Ce py
Vector 62 Occ=0.000000D+00 E= 6.891006D-01
MO Center= -5.3D-01, -3.3D-05, -1.8D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.335273 1 Ce fyyz 101 -0.817588 1 Ce fzzz
69 -0.780235 1 Ce fyyz 89 -0.705808 1 Ce fyyz
79 -0.426375 1 Ce fyyz 71 0.262292 1 Ce fzzz
91 0.221205 1 Ce fzzz 81 0.141004 1 Ce fzzz
28 0.053051 1 Ce pz 94 -0.043883 1 Ce fxxz
Vector 63 Occ=0.000000D+00 E= 7.067346D-01
MO Center= -2.0D-01, 2.2D-05, -2.3D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.697112 1 Ce fxyz 66 -1.152063 1 Ce fxyz
86 -0.992405 1 Ce fxyz 152 -0.639201 2 Cl dyz
76 -0.622715 1 Ce fxyz 146 -0.159277 2 Cl dyz
106 -0.131067 1 Ce gxxyz 60 0.124296 1 Ce dyz
54 -0.063654 1 Ce dyz
Vector 64 Occ=0.000000D+00 E= 7.087701D-01
MO Center= -2.1D-01, 2.0D-05, 4.3D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.845254 1 Ce fxyy 97 -1.851816 1 Ce fxzz
65 -0.584601 1 Ce fxyy 67 0.582530 1 Ce fxzz
87 0.514870 1 Ce fxzz 85 -0.495810 1 Ce fxyy
151 -0.345250 2 Cl dyy 77 0.317191 1 Ce fxzz
75 -0.314832 1 Ce fxyy 153 0.283876 2 Cl dzz
Vector 65 Occ=0.000000D+00 E= 7.312602D-01
MO Center= 7.4D-01, -3.3D-05, -2.7D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.896345 1 Ce px 122 -7.262167 2 Cl s
9 -6.911041 1 Ce s 92 -4.966617 1 Ce fxxx
97 -4.764504 1 Ce fxzz 95 -4.683664 1 Ce fxyy
56 2.948073 1 Ce dxx 121 2.757282 2 Cl s
59 2.363052 1 Ce dyy 61 2.363294 1 Ce dzz
Vector 66 Occ=0.000000D+00 E= 7.861292D-01
MO Center= -5.5D-01, -2.7D-06, 3.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.474268 1 Ce pz 99 -9.454192 1 Ce fyyz
101 -9.445518 1 Ce fzzz 94 -9.337193 1 Ce fxxz
84 -2.119210 1 Ce fxxz 89 -2.102663 1 Ce fyyz
91 -2.103280 1 Ce fzzz 25 -1.394944 1 Ce pz
22 1.253590 1 Ce pz 31 -0.856372 1 Ce pz
Vector 67 Occ=0.000000D+00 E= 7.886047D-01
MO Center= -5.5D-01, 4.0D-04, 5.1D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.487177 1 Ce py 98 -9.465718 1 Ce fyyy
100 -9.451072 1 Ce fyzz 93 -9.350414 1 Ce fxxy
83 -2.129709 1 Ce fxxy 88 -2.110857 1 Ce fyyy
90 -2.120309 1 Ce fyzz 24 -1.364224 1 Ce py
21 1.245945 1 Ce py 30 -0.855934 1 Ce py
Vector 68 Occ=0.000000D+00 E= 8.037282D-01
MO Center= -1.3D+00, -3.8D-04, -3.8D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.535554 1 Ce px 9 8.737187 1 Ce s
92 -6.775534 1 Ce fxxx 95 -6.311051 1 Ce fxyy
97 -6.292704 1 Ce fxzz 59 -2.902704 1 Ce dyy
61 -2.906316 1 Ce dzz 56 -2.637654 1 Ce dxx
8 -1.520855 1 Ce s 85 -1.505808 1 Ce fxyy
Vector 69 Occ=0.000000D+00 E= 8.585513D-01
MO Center= 1.0D-01, 7.9D-06, 2.3D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.812658 1 Ce pz 94 1.790318 1 Ce fxxz
101 -1.372420 1 Ce fzzz 99 -1.352023 1 Ce fyyz
150 1.131369 2 Cl dxz 58 0.922934 1 Ce dxz
141 -0.797574 2 Cl pz 104 -0.733649 1 Ce gxxxz
64 -0.580060 1 Ce fxxz 25 -0.577116 1 Ce pz
Vector 70 Occ=0.000000D+00 E= 8.620209D-01
MO Center= 8.2D-02, 2.6D-05, 1.4D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.830260 1 Ce fxxy 27 1.753237 1 Ce py
98 -1.343557 1 Ce fyyy 100 -1.324097 1 Ce fyzz
149 1.121333 2 Cl dxy 57 0.922864 1 Ce dxy
140 -0.792181 2 Cl py 103 -0.737767 1 Ce gxxxy
63 -0.594063 1 Ce fxxy 24 -0.581465 1 Ce py
Vector 71 Occ=0.000000D+00 E= 9.015854D-01
MO Center= 1.3D-01, -2.6D-06, 3.3D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.435621 1 Ce px 95 -10.153206 1 Ce fxyy
97 -10.129263 1 Ce fxzz 92 -7.960789 1 Ce fxxx
23 -3.846134 1 Ce px 56 2.257124 1 Ce dxx
122 -1.840097 2 Cl s 129 -1.495970 2 Cl s
82 -1.316318 1 Ce fxxx 87 -0.966300 1 Ce fxzz
Vector 72 Occ=0.000000D+00 E= 1.041352D+00
MO Center= 3.2D-01, 1.4D-06, 1.7D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.942793 2 Cl s 23 3.068815 1 Ce px
26 -2.786148 1 Ce px 121 -2.787765 2 Cl s
139 -2.568512 2 Cl px 56 -2.386060 1 Ce dxx
151 -1.891865 2 Cl dyy 153 -1.890357 2 Cl dzz
92 -1.652404 1 Ce fxxx 95 1.336038 1 Ce fxyy
Vector 73 Occ=0.000000D+00 E= 1.393564D+00
MO Center= -5.4D-01, 5.8D-06, 8.8D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.192145 1 Ce gxyzz 108 -2.172770 1 Ce gxyyy
103 -0.130075 1 Ce gxxxy 51 0.122056 1 Ce dxy
57 0.025421 1 Ce dxy 45 -0.025051 1 Ce dxy
Vector 74 Occ=0.000000D+00 E= 1.393799D+00
MO Center= -5.4D-01, 6.8D-06, 6.9D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.315663 1 Ce gxyyz 111 -2.050604 1 Ce gxzzz
52 -0.039834 1 Ce dxz 104 0.025453 1 Ce gxxxz
Vector 75 Occ=0.000000D+00 E= 1.399408D+00
MO Center= -5.4D-01, -3.0D-07, 3.9D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -2.971100 1 Ce gyzzz 113 2.920922 1 Ce gyyyz
106 0.671724 1 Ce gxxyz 54 -0.091631 1 Ce dyz
Vector 76 Occ=0.000000D+00 E= 1.399427D+00
MO Center= -5.4D-01, 1.1D-07, 2.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.339993 1 Ce gyyzz 112 -0.802502 1 Ce gyyyy
116 -0.761571 1 Ce gzzzz 105 -0.345596 1 Ce gxxyy
8 -0.314039 1 Ce s 53 0.221432 1 Ce dyy
7 -0.166761 1 Ce s 107 0.167255 1 Ce gxxzz
50 0.145121 1 Ce dxx 49 0.088985 1 Ce dzz
Vector 77 Occ=0.000000D+00 E= 1.400080D+00
MO Center= -5.1D-01, 1.3D-07, -6.8D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.119516 1 Ce gxxyz 113 -0.902081 1 Ce gyyyz
54 -0.604513 1 Ce dyz 115 -0.370515 1 Ce gyzzz
152 -0.135719 2 Cl dyz 146 -0.123901 2 Cl dyz
48 0.110333 1 Ce dyz 60 -0.088826 1 Ce dyz
36 0.047070 1 Ce dyz
Vector 78 Occ=0.000000D+00 E= 1.401404D+00
MO Center= -5.1D-01, 1.6D-06, 1.4D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.586056 1 Ce gxxzz 105 3.517391 1 Ce gxxyy
112 -0.371414 1 Ce gyyyy 116 0.300045 1 Ce gzzzz
114 0.293243 1 Ce gyyzz 53 -0.284666 1 Ce dyy
55 0.281998 1 Ce dzz 26 0.093848 1 Ce px
153 0.087748 2 Cl dzz 122 -0.068588 2 Cl s
Vector 79 Occ=0.000000D+00 E= 1.473648D+00
MO Center= -3.0D-01, 3.9D-06, -2.8D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.027199 1 Ce gxzzz 109 3.993760 1 Ce gxyyz
52 -2.079613 1 Ce dxz 104 -1.297734 1 Ce gxxxz
28 -0.883431 1 Ce pz 58 -0.774356 1 Ce dxz
99 0.518912 1 Ce fyyz 101 0.521111 1 Ce fzzz
150 -0.437556 2 Cl dxz 46 0.379610 1 Ce dxz
Vector 80 Occ=0.000000D+00 E= 1.476256D+00
MO Center= -2.9D-01, -1.3D-05, 2.3D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.945502 1 Ce gxyyy 110 3.910016 1 Ce gxyzz
51 -1.971373 1 Ce dxy 103 -1.404591 1 Ce gxxxy
27 -0.900610 1 Ce py 57 -0.749877 1 Ce dxy
98 0.531382 1 Ce fyyy 100 0.529693 1 Ce fyzz
149 -0.442040 2 Cl dxy 45 0.363747 1 Ce dxy
Vector 81 Occ=0.000000D+00 E= 1.481428D+00
MO Center= -5.4D-01, 7.8D-06, -1.0D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.137679 1 Ce dyz 113 -5.797047 1 Ce gyyyz
115 -5.823964 1 Ce gyzzz 106 -5.170151 1 Ce gxxyz
60 1.294119 1 Ce dyz 48 -1.212769 1 Ce dyz
36 -0.575354 1 Ce dyz 42 0.205149 1 Ce dyz
96 0.031508 1 Ce fxyz 152 -0.030818 2 Cl dyz
Vector 82 Occ=0.000000D+00 E= 1.485385D+00
MO Center= -5.4D-01, 7.5D-06, 1.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -3.650825 1 Ce dzz 53 3.513973 1 Ce dyy
116 2.986045 1 Ce gzzzz 105 -2.835494 1 Ce gxxyy
112 -2.828733 1 Ce gyyyy 107 2.381705 1 Ce gxxzz
61 -0.673324 1 Ce dzz 47 -0.616808 1 Ce dyy
59 0.619598 1 Ce dyy 49 0.612620 1 Ce dzz
Vector 83 Occ=0.000000D+00 E= 1.501988D+00
MO Center= -2.0D-01, 1.6D-05, -1.1D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.037370 1 Ce px 122 -3.713951 2 Cl s
107 -3.512848 1 Ce gxxzz 105 -3.267566 1 Ce gxxyy
95 -2.503170 1 Ce fxyy 97 -2.495128 1 Ce fxzz
114 2.236492 1 Ce gyyzz 50 1.792099 1 Ce dxx
92 -1.755891 1 Ce fxxx 53 -1.325224 1 Ce dyy
Vector 84 Occ=0.000000D+00 E= 1.507864D+00
MO Center= -4.4D-01, -2.3D-06, 4.6D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.909138 1 Ce dxz 104 -6.481215 1 Ce gxxxz
111 -4.964637 1 Ce gxzzz 109 -4.929115 1 Ce gxyyz
58 1.351178 1 Ce dxz 46 -1.180883 1 Ce dxz
28 -0.669202 1 Ce pz 34 -0.552750 1 Ce dxz
99 0.334891 1 Ce fyyz 101 0.335439 1 Ce fzzz
Vector 85 Occ=0.000000D+00 E= 1.514280D+00
MO Center= -4.4D-01, 1.0D-05, -3.4D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.991073 1 Ce dxy 103 -6.477225 1 Ce gxxxy
110 -5.160939 1 Ce gxyzz 108 -5.008417 1 Ce gxyyy
57 1.361722 1 Ce dxy 45 -1.207714 1 Ce dxy
27 -0.666097 1 Ce py 33 -0.554989 1 Ce dxy
98 0.334394 1 Ce fyyy 100 0.335036 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.654303D+00
MO Center= 4.3D-01, -1.2D-06, 7.5D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.081144 2 Cl s 26 -4.391901 1 Ce px
9 3.283936 1 Ce s 151 -2.926519 2 Cl dyy
153 -2.926247 2 Cl dzz 50 2.682689 1 Ce dxx
102 -2.634179 1 Ce gxxxx 114 2.489231 1 Ce gyyzz
95 2.462580 1 Ce fxyy 97 2.458577 1 Ce fxzz
Vector 87 Occ=0.000000D+00 E= 1.779141D+00
MO Center= 1.6D+00, -3.6D-06, -4.3D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.437948 2 Cl s 148 -3.862100 2 Cl dxx
26 3.735012 1 Ce px 151 -3.354606 2 Cl dyy
153 -3.354858 2 Cl dzz 23 2.992921 1 Ce px
95 -2.728207 1 Ce fxyy 97 -2.727184 1 Ce fxzz
82 -2.076945 1 Ce fxxx 85 -1.979777 1 Ce fxyy
Vector 88 Occ=0.000000D+00 E= 1.909688D+00
MO Center= -5.4D-01, 1.2D-07, 1.7D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 15.870150 1 Ce pz 25 11.289069 1 Ce pz
94 -10.180518 1 Ce fxxz 99 -10.156480 1 Ce fyyz
101 -10.157057 1 Ce fzzz 84 -7.372439 1 Ce fxxz
89 -7.393402 1 Ce fyyz 91 -7.384317 1 Ce fzzz
19 -2.055376 1 Ce pz 74 -1.186630 1 Ce fxxz
Vector 89 Occ=0.000000D+00 E= 1.914464D+00
MO Center= -5.4D-01, 1.7D-05, 2.3D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 15.852658 1 Ce py 24 11.334251 1 Ce py
93 -10.174500 1 Ce fxxy 98 -10.149793 1 Ce fyyy
100 -10.149646 1 Ce fyzz 83 -7.391530 1 Ce fxxy
88 -7.410760 1 Ce fyyy 90 -7.424302 1 Ce fyzz
18 -2.063927 1 Ce py 73 -1.189401 1 Ce fxxy
Vector 90 Occ=0.000000D+00 E= 1.973216D+00
MO Center= -7.4D-01, -1.5D-05, -1.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.449488 1 Ce px 92 -11.774530 1 Ce fxxx
95 -11.129406 1 Ce fxyy 97 -11.128950 1 Ce fxzz
23 10.047958 1 Ce px 87 -7.127711 1 Ce fxzz
82 -7.089032 1 Ce fxxx 85 -7.114325 1 Ce fxyy
9 3.055940 1 Ce s 17 -1.952315 1 Ce px
Vector 91 Occ=0.000000D+00 E= 2.222502D+00
MO Center= -4.5D-01, -6.4D-08, -8.9D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.878319 1 Ce fxyz 96 -2.220595 1 Ce fxyz
66 -1.717990 1 Ce fxyz 76 -1.659132 1 Ce fxyz
146 0.351740 2 Cl dyz 152 -0.123812 2 Cl dyz
106 0.101665 1 Ce gxxyz
Vector 92 Occ=0.000000D+00 E= 2.228213D+00
MO Center= -4.4D-01, 4.7D-07, 6.9D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -2.456375 1 Ce fxzz 85 2.414718 1 Ce fxyy
97 1.276095 1 Ce fxzz 95 -0.936934 1 Ce fxyy
67 0.874996 1 Ce fxzz 77 0.852336 1 Ce fxzz
65 -0.841497 1 Ce fxyy 75 -0.807826 1 Ce fxyy
26 -0.270973 1 Ce px 145 0.180774 2 Cl dyy
Vector 93 Occ=0.000000D+00 E= 2.232971D+00
MO Center= -5.4D-01, -4.8D-06, -4.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.060616 1 Ce fyyz 99 -1.480828 1 Ce fyyz
69 -1.088470 1 Ce fyyz 79 -1.057916 1 Ce fyyz
91 -0.989323 1 Ce fzzz 101 0.384368 1 Ce fzzz
71 0.339752 1 Ce fzzz 81 0.325078 1 Ce fzzz
84 -0.237076 1 Ce fxxz 28 0.096141 1 Ce pz
Vector 94 Occ=0.000000D+00 E= 2.233481D+00
MO Center= -5.4D-01, -2.9D-06, -3.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.031263 1 Ce fyzz 100 -1.489898 1 Ce fyzz
70 -1.080570 1 Ce fyzz 80 -1.054565 1 Ce fyzz
88 -1.027421 1 Ce fyyy 98 0.384898 1 Ce fyyy
68 0.345433 1 Ce fyyy 78 0.325619 1 Ce fyyy
83 -0.177007 1 Ce fxxy 27 0.109797 1 Ce py
Vector 95 Occ=0.000000D+00 E= 2.270312D+00
MO Center= -2.9D-01, 7.2D-06, -5.2D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.154310 1 Ce fxxz 94 -1.143468 1 Ce fxxz
64 -1.044008 1 Ce fxxz 74 -0.966647 1 Ce fxxz
101 0.822847 1 Ce fzzz 28 -0.808689 1 Ce pz
99 0.702034 1 Ce fyyz 91 -0.688707 1 Ce fzzz
141 0.495714 2 Cl pz 138 -0.466444 2 Cl pz
Vector 96 Occ=0.000000D+00 E= 2.280630D+00
MO Center= -2.5D-01, 3.1D-06, 1.5D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.157673 1 Ce fxxy 93 -1.060645 1 Ce fxxy
63 -1.040661 1 Ce fxxy 73 -0.962242 1 Ce fxxy
27 -0.891026 1 Ce py 98 0.854797 1 Ce fyyy
100 0.779081 1 Ce fyzz 88 -0.622329 1 Ce fyyy
137 -0.538157 2 Cl py 140 0.532503 2 Cl py
Vector 97 Occ=0.000000D+00 E= 2.338621D+00
MO Center= 1.9D+00, -2.5D-06, 1.6D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.052109 2 Cl pz 135 1.915987 2 Cl pz
28 -1.473792 1 Ce pz 94 1.228175 1 Ce fxxz
141 1.165392 2 Cl pz 125 -0.758366 2 Cl pz
99 0.706070 1 Ce fyyz 101 0.699364 1 Ce fzzz
104 0.569319 1 Ce gxxxz 132 -0.554737 2 Cl pz
Vector 98 Occ=0.000000D+00 E= 2.339360D+00
MO Center= 1.9D+00, -9.5D-07, -5.2D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.034422 2 Cl py 134 1.898504 2 Cl py
27 -1.441397 1 Ce py 93 1.258845 1 Ce fxxy
140 1.148585 2 Cl py 124 -0.751237 2 Cl py
100 0.677585 1 Ce fyzz 98 0.669708 1 Ce fyyy
103 0.565658 1 Ce gxxxy 131 -0.547280 2 Cl py
Vector 99 Occ=0.000000D+00 E= 2.403653D+00
MO Center= -1.2D-01, 2.0D-06, 3.1D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.276852 1 Ce px 122 -4.634360 2 Cl s
95 -3.885650 1 Ce fxyy 97 -3.843778 1 Ce fxzz
85 1.805111 1 Ce fxyy 23 -1.771524 1 Ce px
56 1.717780 1 Ce dxx 87 1.692668 1 Ce fxzz
139 1.492288 2 Cl px 82 -1.448005 1 Ce fxxx
Vector 100 Occ=0.000000D+00 E= 2.452208D+00
MO Center= 1.9D+00, 1.0D-06, 2.1D-07, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.886092 2 Cl dyz 152 -1.212351 2 Cl dyz
86 -1.024282 1 Ce fxyz 96 0.755014 1 Ce fxyz
106 0.530452 1 Ce gxxyz 66 0.322271 1 Ce fxyz
76 0.297740 1 Ce fxyz 113 -0.168176 1 Ce gyyyz
115 -0.168313 1 Ce gyzzz 60 0.118911 1 Ce dyz
Vector 101 Occ=0.000000D+00 E= 2.452257D+00
MO Center= 1.9D+00, 1.2D-06, 2.3D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.944597 2 Cl dyy 147 -0.939348 2 Cl dzz
151 -0.631092 2 Cl dyy 153 0.580155 2 Cl dzz
85 -0.560659 1 Ce fxyy 87 0.488321 1 Ce fxzz
95 0.444877 1 Ce fxyy 97 -0.320525 1 Ce fxzz
107 -0.269015 1 Ce gxxzz 105 0.260935 1 Ce gxxyy
Vector 102 Occ=0.000000D+00 E= 2.486273D+00
MO Center= 6.2D-02, -2.3D-07, 6.9D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.746291 1 Ce gxxzz 105 -3.711581 1 Ce gxxyy
8 3.519105 1 Ce s 114 -3.503037 1 Ce gyyzz
9 -2.875546 1 Ce s 55 2.132528 1 Ce dzz
53 2.083268 1 Ce dyy 49 -1.807373 1 Ce dzz
47 -1.786520 1 Ce dyy 116 -1.759126 1 Ce gzzzz
Vector 103 Occ=0.000000D+00 E= 2.624312D+00
MO Center= 1.7D+00, 5.3D-07, -1.0D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.866843 2 Cl dxz 150 -1.632381 2 Cl dxz
104 -1.102235 1 Ce gxxxz 94 -0.916191 1 Ce fxxz
84 0.910315 1 Ce fxxz 28 -0.860671 1 Ce pz
99 0.594595 1 Ce fyyz 101 0.595557 1 Ce fzzz
58 -0.471279 1 Ce dxz 25 0.412446 1 Ce pz
Vector 104 Occ=0.000000D+00 E= 2.625176D+00
MO Center= 1.7D+00, -6.7D-06, 8.2D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.863597 2 Cl dxy 149 -1.631867 2 Cl dxy
103 -1.107667 1 Ce gxxxy 83 0.940009 1 Ce fxxy
93 -0.915540 1 Ce fxxy 27 -0.875974 1 Ce py
98 0.607698 1 Ce fyyy 100 0.606429 1 Ce fyzz
57 -0.472160 1 Ce dxy 24 0.399778 1 Ce py
Vector 105 Occ=0.000000D+00 E= 2.634939D+00
MO Center= 1.3D+00, 9.2D-06, 1.3D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.290563 1 Ce px 122 -2.104993 2 Cl s
92 -2.022418 1 Ce fxxx 85 -1.945425 1 Ce fxyy
87 -1.925454 1 Ce fxzz 9 -1.881885 1 Ce s
23 1.874366 1 Ce px 8 1.737914 1 Ce s
114 -1.637282 1 Ce gyyzz 102 -1.444419 1 Ce gxxxx
Vector 106 Occ=0.000000D+00 E= 3.058412D+00
MO Center= 1.3D+00, 1.8D-06, 2.2D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.376576 1 Ce px 122 -3.274601 2 Cl s
102 2.953585 1 Ce gxxxx 136 2.431236 2 Cl px
50 -2.153874 1 Ce dxx 95 -2.020265 1 Ce fxyy
97 -2.020221 1 Ce fxzz 121 1.797527 2 Cl s
133 -1.638865 2 Cl px 56 1.532029 1 Ce dxx
Vector 107 Occ=0.000000D+00 E= 3.967644D+00
MO Center= -5.3D-01, -7.5D-05, -1.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.344146 1 Ce pz 84 -14.435736 1 Ce fxxz
89 -14.434106 1 Ce fyyz 91 -14.432757 1 Ce fzzz
28 11.497688 1 Ce pz 22 8.999506 1 Ce pz
94 -8.004270 1 Ce fxxz 99 -8.008552 1 Ce fyyz
101 -8.008785 1 Ce fzzz 19 -5.488126 1 Ce pz
Vector 108 Occ=0.000000D+00 E= 3.975184D+00
MO Center= -5.4D-01, 8.9D-05, 1.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.335958 1 Ce dyz 106 -7.284531 1 Ce gxxyz
113 -7.304484 1 Ce gyyyz 115 -7.306918 1 Ce gyzzz
48 -6.673466 1 Ce dyz 42 1.903348 1 Ce dyz
24 -0.760691 1 Ce py 60 0.753681 1 Ce dyz
36 0.575483 1 Ce dyz 83 0.567816 1 Ce fxxy
Vector 109 Occ=0.000000D+00 E= 3.975292D+00
MO Center= -5.3D-01, -6.0D-05, -1.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.335298 1 Ce py 83 -14.434749 1 Ce fxxy
88 -14.434822 1 Ce fyyy 90 -14.446125 1 Ce fyzz
27 11.473725 1 Ce py 21 9.044491 1 Ce py
93 -7.991170 1 Ce fxxy 98 -7.993983 1 Ce fyyy
100 -7.990274 1 Ce fyzz 18 -5.498840 1 Ce py
Vector 110 Occ=0.000000D+00 E= 3.987034D+00
MO Center= -5.4D-01, 9.5D-05, 7.9D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -6.194399 1 Ce dzz 53 6.122299 1 Ce dyy
105 -3.680061 1 Ce gxxyy 116 3.664905 1 Ce gzzzz
112 -3.625411 1 Ce gyyyy 107 3.593178 1 Ce gxxzz
49 3.354298 1 Ce dzz 47 -3.319793 1 Ce dyy
43 -0.960203 1 Ce dzz 41 0.948374 1 Ce dyy
Vector 111 Occ=0.000000D+00 E= 3.992347D+00
MO Center= -3.7D-01, -2.6D-05, 2.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.671087 1 Ce px 82 -14.434790 1 Ce fxxx
85 -14.331725 1 Ce fxyy 87 -14.343527 1 Ce fxzz
26 13.466273 1 Ce px 20 8.947188 1 Ce px
95 -8.991439 1 Ce fxyy 97 -8.988231 1 Ce fxzz
92 -8.524928 1 Ce fxxx 17 -5.463466 1 Ce px
Vector 112 Occ=0.000000D+00 E= 3.996310D+00
MO Center= -5.5D-01, -1.4D-05, -1.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.557199 1 Ce dxz 104 -7.554793 1 Ce gxxxz
109 -7.465398 1 Ce gxyyz 111 -7.467278 1 Ce gxzzz
46 -6.735048 1 Ce dxz 40 1.907635 1 Ce dxz
58 0.874512 1 Ce dxz 25 0.736773 1 Ce pz
34 0.576891 1 Ce dxz 84 -0.506797 1 Ce fxxz
Vector 113 Occ=0.000000D+00 E= 4.014551D+00
MO Center= -5.5D-01, -6.7D-06, -1.3D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.543200 1 Ce dxy 103 -7.541360 1 Ce gxxxy
108 -7.453387 1 Ce gxyyy 110 -7.456599 1 Ce gxyzz
45 -6.741990 1 Ce dxy 39 1.916471 1 Ce dxy
57 0.871550 1 Ce dxy 33 0.575380 1 Ce dxy
24 0.568292 1 Ce py 88 -0.384187 1 Ce fyyy
Vector 114 Occ=0.000000D+00 E= 4.181495D+00
MO Center= -5.8D-01, 5.6D-06, 5.3D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 8.058566 1 Ce dxx 102 -5.523161 1 Ce gxxxx
26 4.797386 1 Ce px 114 4.510031 1 Ce gyyzz
44 -4.234763 1 Ce dxx 23 4.085777 1 Ce px
53 -4.013482 1 Ce dyy 55 -3.938267 1 Ce dzz
92 -3.632960 1 Ce fxxx 85 -3.291219 1 Ce fxyy
Vector 115 Occ=0.000000D+00 E= 4.558151D+00
MO Center= 1.9D+00, -8.3D-08, -6.5D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.685521 2 Cl s 121 7.071839 2 Cl s
151 -3.971200 2 Cl dyy 153 -3.971173 2 Cl dzz
148 -3.871763 2 Cl dxx 120 -3.600755 2 Cl s
142 -3.189914 2 Cl dxx 145 -3.169109 2 Cl dyy
147 -3.169102 2 Cl dzz 26 -3.061592 1 Ce px
Vector 116 Occ=0.000000D+00 E= 6.675604D+00
MO Center= -5.4D-01, 6.5D-07, -3.6D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.827356 1 Ce fxyz 66 -3.822621 1 Ce fxyz
86 -3.560926 1 Ce fxyz 96 1.099965 1 Ce fxyz
152 -0.050737 2 Cl dyz
Vector 117 Occ=0.000000D+00 E= 6.680616D+00
MO Center= -5.4D-01, -8.5D-06, -2.4D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.689071 1 Ce fyzz 70 -2.389306 1 Ce fyzz
90 -2.078897 1 Ce fyzz 78 -1.042772 1 Ce fyyy
88 0.804156 1 Ce fyyy 100 0.744511 1 Ce fyzz
68 0.718160 1 Ce fyyy 83 0.366259 1 Ce fxxy
73 -0.306857 1 Ce fxxy 63 0.231348 1 Ce fxxy
Vector 118 Occ=0.000000D+00 E= 6.683040D+00
MO Center= -5.4D-01, 6.6D-06, -8.2D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.127492 1 Ce fxzz 75 -2.681692 1 Ce fxyy
67 -2.018804 1 Ce fxzz 65 1.792264 1 Ce fxyy
85 1.783743 1 Ce fxyy 87 -1.764434 1 Ce fxzz
97 0.735128 1 Ce fxzz 95 -0.360696 1 Ce fxyy
26 -0.271950 1 Ce px 82 0.212117 1 Ce fxxx
Vector 119 Occ=0.000000D+00 E= 6.684609D+00
MO Center= -5.4D-01, -4.4D-06, 5.1D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.682638 1 Ce fyyz 69 -2.417520 1 Ce fyyz
89 -2.252138 1 Ce fyyz 81 -0.944972 1 Ce fzzz
74 -0.852595 1 Ce fxxz 99 0.716422 1 Ce fyyz
71 0.621685 1 Ce fzzz 91 0.566192 1 Ce fzzz
64 0.552721 1 Ce fxxz 84 0.535053 1 Ce fxxz
Vector 120 Occ=0.000000D+00 E= 6.717302D+00
MO Center= -5.4D-01, 3.9D-06, 9.2D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.632126 1 Ce fxxz 64 -2.351311 1 Ce fxxz
84 -2.232484 1 Ce fxxz 81 -1.162156 1 Ce fzzz
91 0.786254 1 Ce fzzz 71 0.766335 1 Ce fzzz
94 0.766823 1 Ce fxxz 101 -0.335678 1 Ce fzzz
28 0.206756 1 Ce pz 150 0.149844 2 Cl dxz
Vector 121 Occ=0.000000D+00 E= 6.740680D+00
MO Center= -5.4D-01, 6.3D-06, 4.7D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.695476 1 Ce fxxy 63 -2.405002 1 Ce fxxy
83 -2.329478 1 Ce fxxy 78 -1.041900 1 Ce fyyy
93 0.761934 1 Ce fxxy 68 0.675999 1 Ce fyyy
88 0.652607 1 Ce fyyy 80 -0.585045 1 Ce fyzz
70 0.375413 1 Ce fyzz 90 0.375394 1 Ce fyzz
Vector 122 Occ=0.000000D+00 E= 6.807646D+00
MO Center= -5.4D-01, -3.5D-06, -4.8D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.503892 1 Ce fxyy 26 2.364368 1 Ce px
77 -2.057403 1 Ce fxzz 122 -1.884435 2 Cl s
85 1.721474 1 Ce fxyy 95 -1.686872 1 Ce fxyy
65 1.616692 1 Ce fxyy 97 -1.603658 1 Ce fxzz
72 1.566456 1 Ce fxxx 87 1.450647 1 Ce fxzz
Vector 123 Occ=0.000000D+00 E= 7.566555D+00
MO Center= -5.2D-01, -2.5D-06, -1.0D-06, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.197093 1 Ce gxxzz 105 -3.178085 1 Ce gxxyy
8 3.008387 1 Ce s 44 -3.017337 1 Ce dxx
114 -2.959250 1 Ce gyyzz 49 -2.867687 1 Ce dzz
47 -2.841925 1 Ce dyy 50 2.562178 1 Ce dxx
5 2.487555 1 Ce s 4 -2.363967 1 Ce s
Vector 124 Occ=0.000000D+00 E= 8.253061D+00
MO Center= -5.4D-01, -1.8D-08, -4.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.534781 1 Ce pz 25 17.231806 1 Ce pz
84 -15.635090 1 Ce fxxz 89 -15.629008 1 Ce fyyz
91 -15.627822 1 Ce fzzz 19 -11.910823 1 Ce pz
28 7.504096 1 Ce pz 74 -6.660646 1 Ce fxxz
79 -6.671958 1 Ce fyyz 81 -6.673887 1 Ce fzzz
Vector 125 Occ=0.000000D+00 E= 8.265836D+00
MO Center= -5.4D-01, 1.2D-06, 1.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.524059 1 Ce py 24 17.206009 1 Ce py
83 -15.609337 1 Ce fxxy 88 -15.606000 1 Ce fyyy
90 -15.624094 1 Ce fyzz 18 -11.899005 1 Ce py
27 7.490838 1 Ce py 73 -6.670544 1 Ce fxxy
78 -6.677747 1 Ce fyyy 80 -6.649356 1 Ce fyzz
Vector 126 Occ=0.000000D+00 E= 8.288689D+00
MO Center= -5.4D-01, 8.4D-07, 5.7D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.718324 1 Ce px 23 17.317760 1 Ce px
82 -16.034824 1 Ce fxxx 85 -15.957994 1 Ce fxyy
87 -15.978098 1 Ce fxzz 17 -12.097109 1 Ce px
26 9.310022 1 Ce px 75 -6.768651 1 Ce fxyy
72 -6.704566 1 Ce fxxx 77 -6.736900 1 Ce fxzz
Vector 127 Occ=0.000000D+00 E= 1.080125D+01
MO Center= -5.4D-01, -3.5D-06, -4.8D-06, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.498788 1 Ce dyz 48 -7.276958 1 Ce dyz
42 7.036216 1 Ce dyz 106 -4.705837 1 Ce gxxyz
113 -4.709499 1 Ce gyyyz 115 -4.709852 1 Ce gyzzz
36 -3.507941 1 Ce dyz 60 0.400010 1 Ce dyz
Vector 128 Occ=0.000000D+00 E= 1.081611D+01
MO Center= -5.4D-01, 3.6D-06, 1.4D-05, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.677282 1 Ce dxz 46 -7.356788 1 Ce dxz
40 7.064827 1 Ce dxz 104 -4.865944 1 Ce gxxxz
109 -4.833863 1 Ce gxyyz 111 -4.834049 1 Ce gxzzz
34 -3.511760 1 Ce dxz 58 0.469131 1 Ce dxz
28 -0.078224 1 Ce pz 132 -0.070311 2 Cl pz
Vector 129 Occ=0.000000D+00 E= 1.082116D+01
MO Center= -5.4D-01, -1.3D-06, -1.3D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.258171 1 Ce dzz 53 4.229742 1 Ce dyy
47 -3.628331 1 Ce dyy 49 3.642196 1 Ce dzz
41 3.508353 1 Ce dyy 43 -3.525755 1 Ce dzz
105 -2.369668 1 Ce gxxyy 116 2.358395 1 Ce gzzzz
112 -2.344776 1 Ce gyyyy 107 2.330395 1 Ce gxxzz
Vector 130 Occ=0.000000D+00 E= 1.084312D+01
MO Center= -5.4D-01, 1.8D-06, 3.5D-06, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.663576 1 Ce dxy 45 -7.348947 1 Ce dxy
39 7.062910 1 Ce dxy 103 -4.857684 1 Ce gxxxy
108 -4.825957 1 Ce gxyyy 110 -4.825997 1 Ce gxyzz
33 -3.512619 1 Ce dxy 57 0.468268 1 Ce dxy
27 -0.076631 1 Ce py 131 -0.070206 2 Cl py
Vector 131 Occ=0.000000D+00 E= 1.096282D+01
MO Center= -5.4D-01, 8.3D-08, 5.1D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.644106 1 Ce dxx 44 -4.630488 1 Ce dxx
38 4.194717 1 Ce dxx 102 -3.455445 1 Ce gxxxx
114 3.005839 1 Ce gyyzz 53 -2.808679 1 Ce dyy
55 -2.751049 1 Ce dzz 47 2.139503 1 Ce dyy
49 2.089821 1 Ce dzz 32 -2.068318 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 1.441648D+01
MO Center= 2.0D+00, -2.0D-10, -5.4D-10, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.901306 2 Cl s 122 4.249230 2 Cl s
119 -3.152375 2 Cl s 142 -2.539518 2 Cl dxx
145 -2.534046 2 Cl dyy 147 -2.534040 2 Cl dzz
151 -1.824235 2 Cl dyy 153 -1.824240 2 Cl dzz
148 -1.803471 2 Cl dxx 120 1.422296 2 Cl s
Vector 133 Occ=0.000000D+00 E= 1.719932D+01
MO Center= -5.4D-01, -5.0D-09, -1.4D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.454617 1 Ce pz 74 -16.226596 1 Ce fxxz
79 -16.226053 1 Ce fyyz 81 -16.225749 1 Ce fzzz
25 12.349747 1 Ce pz 84 -12.277680 1 Ce fxxz
89 -12.277805 1 Ce fyyz 91 -12.278065 1 Ce fzzz
19 10.004569 1 Ce pz 16 8.633870 1 Ce pz
Vector 134 Occ=0.000000D+00 E= 1.722124D+01
MO Center= -5.4D-01, -2.6D-06, -2.5D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.446736 1 Ce py 73 -16.224344 1 Ce fxxy
78 -16.223749 1 Ce fyyy 80 -16.222973 1 Ce fyzz
24 12.342479 1 Ce py 83 -12.271559 1 Ce fxxy
88 -12.271663 1 Ce fyyy 90 -12.272084 1 Ce fyzz
18 10.008155 1 Ce py 15 8.633539 1 Ce py
Vector 135 Occ=0.000000D+00 E= 1.725071D+01
MO Center= -5.4D-01, 2.6D-06, 1.4D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.730919 1 Ce px 72 -16.321529 1 Ce fxxx
75 -16.335535 1 Ce fxyy 77 -16.334682 1 Ce fxzz
82 -12.618880 1 Ce fxxx 85 -12.588531 1 Ce fxyy
87 -12.588950 1 Ce fxzz 23 12.483474 1 Ce px
17 9.859828 1 Ce px 14 8.659261 1 Ce px
Vector 136 Occ=0.000000D+00 E= 2.492897D+01
MO Center= -5.3D-01, 5.3D-08, 1.9D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.975122 1 Ce s 4 -24.665332 1 Ce s
32 -12.809697 1 Ce dxx 35 -12.789527 1 Ce dyy
37 -12.789904 1 Ce dzz 3 12.287978 1 Ce s
2 -4.673251 1 Ce s 6 4.467945 1 Ce s
7 2.729513 1 Ce s 44 -2.124649 1 Ce dxx
Vector 137 Occ=0.000000D+00 E= 2.597526D+01
MO Center= 2.0D+00, 9.2D-10, 1.8D-08, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.441610 2 Cl pz 125 3.406129 2 Cl pz
135 -2.416153 2 Cl pz 138 1.258564 2 Cl pz
141 -0.606024 2 Cl pz 28 0.480217 1 Ce pz
94 -0.300379 1 Ce fxxz 132 0.294731 2 Cl pz
99 -0.232328 1 Ce fyyz 101 -0.232337 1 Ce fzzz
Vector 138 Occ=0.000000D+00 E= 2.597543D+01
MO Center= 2.0D+00, 1.6D-08, 1.1D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.441610 2 Cl py 124 3.406131 2 Cl py
134 -2.416156 2 Cl py 137 1.258567 2 Cl py
140 -0.606029 2 Cl py 27 0.480184 1 Ce py
93 -0.300361 1 Ce fxxy 131 0.294740 2 Cl py
98 -0.232323 1 Ce fyyy 100 -0.232318 1 Ce fyzz
Vector 139 Occ=0.000000D+00 E= 2.700570D+01
MO Center= 2.0D+00, 8.4D-09, 1.2D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.531996 2 Cl px 126 3.534604 2 Cl px
133 -2.693335 2 Cl px 136 1.757886 2 Cl px
5 -1.221641 1 Ce s 102 0.980467 1 Ce gxxxx
50 -0.916628 1 Ce dxx 4 0.904256 1 Ce s
121 0.597616 2 Cl s 26 0.544610 1 Ce px
Vector 140 Occ=0.000000D+00 E= 6.332704D+01
MO Center= -5.4D-01, 1.3D-10, -2.5D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.779924 1 Ce pz 16 7.735685 1 Ce pz
19 7.664859 1 Ce pz 74 -7.208502 1 Ce fxxz
79 -7.208720 1 Ce fyyz 81 -7.208663 1 Ce fzzz
25 4.543986 1 Ce pz 84 -4.484534 1 Ce fxxz
89 -4.484096 1 Ce fyyz 91 -4.484132 1 Ce fzzz
Vector 141 Occ=0.000000D+00 E= 6.334223D+01
MO Center= -5.4D-01, -4.5D-07, -1.3D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.781582 1 Ce py 15 7.730319 1 Ce py
18 7.669773 1 Ce py 73 -7.211570 1 Ce fxxy
78 -7.211773 1 Ce fyyy 80 -7.211709 1 Ce fyzz
24 4.544186 1 Ce py 83 -4.484914 1 Ce fxxy
88 -4.484482 1 Ce fyyy 90 -4.484532 1 Ce fyzz
Vector 142 Occ=0.000000D+00 E= 6.336039D+01
MO Center= -5.4D-01, 4.6D-07, 2.5D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.899236 1 Ce px 14 7.757060 1 Ce px
17 7.628676 1 Ce px 72 -7.260268 1 Ce fxxx
75 -7.264834 1 Ce fxyy 77 -7.264754 1 Ce fxzz
82 -4.620403 1 Ce fxxx 23 4.596232 1 Ce px
85 -4.610001 1 Ce fxyy 87 -4.610058 1 Ce fxzz
Vector 143 Occ=0.000000D+00 E= 8.737479D+01
MO Center= -5.4D-01, -9.1D-09, 3.6D-09, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.320534 1 Ce s 4 -33.984263 1 Ce s
3 24.285736 1 Ce s 32 -12.944801 1 Ce dxx
35 -12.936868 1 Ce dyy 37 -12.936868 1 Ce dzz
2 -11.017821 1 Ce s 6 3.099279 1 Ce s
7 2.638604 1 Ce s 8 -2.283080 1 Ce s
Vector 144 Occ=0.000000D+00 E= 1.342494D+02
MO Center= -5.4D-01, 8.8D-09, 7.2D-09, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.969791 1 Ce s 5 9.591075 1 Ce s
4 -9.226081 1 Ce s 2 -6.665097 1 Ce s
32 -2.879820 1 Ce dxx 35 -2.878510 1 Ce dyy
37 -2.878498 1 Ce dzz 1 1.211819 1 Ce s
8 -0.838960 1 Ce s 7 0.454181 1 Ce s
Vector 145 Occ=0.000000D+00 E= 1.667517D+02
MO Center= -5.4D-01, 9.5D-08, -3.2D-11, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.789578 1 Ce py 63 25.915415 1 Ce fxxy
68 25.915395 1 Ce fyyy 70 25.915260 1 Ce fyzz
18 -21.863758 1 Ce py 73 15.387012 1 Ce fxxy
78 15.387181 1 Ce fyyy 80 15.387297 1 Ce fyzz
21 -10.448383 1 Ce py 83 4.043069 1 Ce fxxy
Vector 146 Occ=0.000000D+00 E= 1.667680D+02
MO Center= -5.4D-01, -3.2D-11, -1.8D-07, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.788053 1 Ce pz 64 25.914856 1 Ce fxxz
69 25.914811 1 Ce fyyz 71 25.914819 1 Ce fzzz
19 -21.865084 1 Ce pz 74 15.388444 1 Ce fxxz
79 15.388630 1 Ce fyyz 81 15.388627 1 Ce fzzz
22 -10.450261 1 Ce pz 84 4.044049 1 Ce fxxz
Vector 147 Occ=0.000000D+00 E= 1.667767D+02
MO Center= -5.4D-01, -1.0D-07, 1.7D-07, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.777579 1 Ce px 62 25.917269 1 Ce fxxx
65 25.916430 1 Ce fxyy 67 25.916321 1 Ce fxzz
17 -21.845850 1 Ce px 72 15.421376 1 Ce fxxx
75 15.424490 1 Ce fxyy 77 15.424590 1 Ce fxzz
20 -10.523741 1 Ce px 82 4.127396 1 Ce fxxx
Vector 148 Occ=0.000000D+00 E= 2.214207D+02
MO Center= 2.0D+00, 2.8D-11, 2.2D-11, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.978339 2 Cl s 119 -1.762658 2 Cl s
117 -1.555303 2 Cl s 121 1.117596 2 Cl s
122 0.973275 2 Cl s 120 0.788133 2 Cl s
142 -0.610490 2 Cl dxx 145 -0.609517 2 Cl dyy
147 -0.609517 2 Cl dzz 151 -0.414062 2 Cl dyy
Vector 149 Occ=0.000000D+00 E= 2.548145D+02
MO Center= -5.4D-01, -3.3D-10, -1.4D-09, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.306986 1 Ce s 3 22.810527 1 Ce s
4 -21.703803 1 Ce s 2 -12.502347 1 Ce s
32 -7.252553 1 Ce dxx 35 -7.248529 1 Ce dyy
37 -7.248513 1 Ce dzz 8 -1.767389 1 Ce s
7 1.258283 1 Ce s 50 0.997002 1 Ce dxx
Vector 150 Occ=0.000000D+00 E= 4.634968D+02
MO Center= -5.4D-01, 1.7D-10, 1.5D-10, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.766998 1 Ce s 5 19.080400 1 Ce s
4 -18.170736 1 Ce s 2 -17.884536 1 Ce s
32 -5.686144 1 Ce dxx 35 -5.683007 1 Ce dyy
37 -5.683020 1 Ce dzz 1 1.916255 1 Ce s
8 -1.740907 1 Ce s 50 0.918441 1 Ce dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 14
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.756
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 12 11 10 15 16 17 18 19 20
overlap 1.000 0.756 1.000 1.000 1.000 0.989 1.000 1.000 0.989 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 44 45 23 24 26 25 27 28
overlap 0.999 1.000 0.949 0.939 0.997 0.998 0.999 0.999 0.973 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 30 31 32 34 33 35 36 40 37
overlap 0.973 0.997 0.993 0.997 0.995 0.998 0.984 0.984 0.977 0.805
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 43 46 41 39 46 47 48 49 50
overlap 0.707 0.965 0.606 0.826 0.949 0.780 0.989 0.999 0.998 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 54 53 55 56 57 60 58 59
overlap 0.997 0.998 0.978 0.997 0.998 0.999 0.999 0.957 0.986 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 62 61 63 64 65 66 67 68 70 69
overlap 0.974 0.996 0.999 0.998 0.999 1.000 1.000 0.999 0.990 0.996
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 74 78 77 73 75 76 81 80
overlap 1.000 1.000 1.000 0.823 0.978 0.997 0.980 0.822 0.999 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 79 82 84 83 85 86 87 88 89 90
overlap 0.999 0.995 0.999 0.995 0.998 0.999 1.000 1.000 1.000 1.000
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 93 94 91 96 95 97 98 99 101
overlap 0.999 0.972 1.000 1.000 0.995 0.972 0.999 0.997 0.998 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 100 102 103 104 105 106 110 109 107 108
overlap 1.000 0.999 1.000 1.000 0.999 1.000 0.994 0.996 1.000 0.999
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 113 112 114 115 119 121 116 118 117
overlap 0.996 0.999 1.000 1.000 1.000 0.854 0.972 1.000 1.000 0.972
alpha 121 122 123 124 125 126 127 128 129 130
beta 120 122 123 124 125 126 129 127 128 130
overlap 0.854 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 146 145 147 148 149 150
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha
beta
overlap
--------------------------
Expectation value of S2:
--------------------------
= 2.0011 (Exact = 2.0000)
center of mass
--------------
x = -0.05850421 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 641.141051448933 0.000000000000
0.000000000000 0.000000000000 641.141051448933
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -24.000000 -22.000000 47.000000
1 1 0 0 -4.698088 -18.118689 -20.220138 33.640739
1 0 1 0 0.000076 0.000053 0.000022 0.000000
1 0 0 1 0.000127 0.000109 0.000018 0.000000
2 2 0 0 -34.533207 -155.262238 -152.026897 272.755928
2 1 1 0 -0.000026 -0.000126 0.000100 0.000000
2 1 0 1 0.000024 -0.000096 0.000120 0.000000
2 0 2 0 -25.678457 -13.448227 -12.230230 0.000000
2 0 1 1 -0.000080 -0.000096 0.000016 0.000000
2 0 0 2 -25.529740 -13.269351 -12.260390 0.000000
Task times cpu: 59.9s wall: 66.6s
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-155562.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 38 is plotted
max element 0.176496984074717
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-155562.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 39 is plotted
max element 0.443453490348027
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-155562.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 36 is plotted
max element 0.246427166669663
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-155562.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 37 is plotted
max element 0.356919642538494
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 6246 6246 1.07e+05 3.87e+04 5578 0 0 1.19e+04
number of processes/call -4.00e+13 2.69e+12 9.32e+13 0.00e+00 0.00e+00
bytes total: 2.51e+09 5.75e+08 7.19e+08 0.00e+00 0.00e+00 9.55e+04
bytes remote: 1.06e+09 1.17e+08 4.40e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 6781824 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 40 57
current total bytes 0 0
maximum total bytes 520032 59781800
maximum total K-bytes 521 59782
maximum total M-bytes 1 60
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 515.7s wall: 578.1s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.