Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=78988 datafilename=mo_orbital_nwchemarrows-2024-7-15-20-25-185231.out-449175-2024-7-16-13:40:36
argument 1 = /people/bylaska/Work/SNWC/tifany-107825-perm/tifany-107825.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-107825-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-107825-perm
######################### START NWCHEM INPUT DECK - NWJOB 332403 ########################
#
# queue_nwchem_JobId: 5f15d55249db98631997a257
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-107825.nw
#nwchem_output tifany-107825.out00
#nwchem_done tifany-107825.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-107825-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 107825 ########################
#
# NWChemJobId: 5f14f47449db9899dd009b13
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Jul 19 18:33:33 2020
# - adding tag osmiles:[Ce+][N]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 107825
# - mformula = Ce1N1
# - name = [Ce+][N]
# - smiles = [Ce+][N]
# - csmiles = [N][Ce+]
# - InChI = InChI=1S/Ce.N/q+1;
# - InChIKey = ILADUNISTLRWCK-UHFFFAOYSA-N
# - pubchem_cid = 140649911
# - pubchem_smiles = [NH2-].[Ce]
# - pubchem_iupac = azanide;cerium
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 1
# - 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
#
#
#
#
#
#
#
# N.. ________________________ Ce
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1"
#
#vtag= osmiles:[Ce+][N]:osmiles
echo
start dft-pbe0-107825
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Ce 1.12343 -0.01499 -0.08998
N 3.54464 -0.01499 -0.08998
end
basis "ao basis" cartesian print
Ce library Def2-TZVP
N library "6-311++G(2d,2p)"
end
ecp
Ce library Def2-TZVP
end
dft
direct
noio
grid nodisk
mult 1
xc pbe0
cgmin
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 2.126000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe0-107825.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
32
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe0-107825.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
33
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 107825 ########################
# queue_name: nwchem :queue_name
# label:tifany-107825.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-107825 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-107825:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 332403 ########################
================================================================================
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 = node269.local
program = /scratch/nwchem
date = Mon Jul 20 13:30:54 2020
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-107825-perm/tifany-107825.nw
prefix = dft-pbe0-107825.
data base = /people/bylaska/Work/SNWC/tifany-107825-perm/dft-pbe0-107825.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-107825-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-107825-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
-----------------------------------------------------------
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 -0.26074569 0.00000000 0.00000000
2 N 7.0000 2.16046431 0.00000000 0.00000000
Atomic Mass
-----------
Ce 139.905300
N 14.003070
Effective nuclear repulsion energy (a.u.) 88.7349561145
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 2.42121
XYZ format geometry
-------------------
2
geometry
Ce -0.26074569 0.00000000 0.00000000
N 2.16046431 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 Ce | 4.57542 | 2.42121
------------------------------------------------------------------------------
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
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
N 6-311++G(2d,2p) 11 29 5s4p2d
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=pbe0 formula=Ce1N1 charge=1 mult=1
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 -0.26074569 0.00000000 0.00000000
2 N 7.0000 2.16046431 0.00000000 0.00000000
Atomic Mass
-----------
Ce 139.905300
N 14.003070
Effective nuclear repulsion energy (a.u.) 88.7349561145
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.92D-08 1.44D-06 9.87D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -595.49738279
Renormalizing density from 37.29 to 36
Non-variational initial energy
------------------------------
Total energy = -520.809047
1-e energy = -953.670462
2-e energy = 386.964024
HOMO = -0.584377
LUMO = -0.367385
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -527.6115115223 4.24D+00 1.01D+00 3.8
Setting level-shift to 8.20 to force positive preconditioner
2 -528.9782899876 1.77D+00 4.03D-01 5.7
Setting level-shift to 3.02 to force positive preconditioner
3 -529.1457819957 1.20D+00 2.42D-01 9.4
4 -529.1883771584 4.30D-01 1.45D-01 14.5
Setting level-shift to 2.12 to force positive preconditioner
5 -529.2045217903 4.64D-01 9.61D-02 17.9
6 -529.2262163825 1.29D-01 3.99D-02 26.1
ga_iter_lsolve: convergence stagnant ... aborting solve
Disabled NR: increased maxiter to ***
7 -529.2267685744 3.97D-02 1.35D-02 43.4
8 -529.2280609643 1.21D-01 2.78D-02 47.1
9 -529.2285785321 1.05D-01 3.27D-02 55.5
10 -529.2292600717 7.57D-02 2.28D-02 65.4
11 -529.2296683221 1.09D-01 2.04D-02 70.7
12 -529.2300786715 9.04D-02 2.65D-02 75.7
13 -529.2312397063 9.74D-02 2.43D-02 80.8
14 -529.2333153122 2.26D-01 6.78D-02 82.4
15 -529.2347005276 3.41D-01 5.08D-02 95.8
16 -529.2382664208 2.53D-01 5.61D-02 102.5
17 -529.2409476407 1.37D-01 3.08D-02 114.9
18 -529.2436375602 6.59D-02 1.82D-02 120.1
19 -529.2438233397 4.63D-02 1.11D-02 126.7
20 -529.2442205150 7.08D-02 1.05D-02 130.3
21 -529.2443610627 4.98D-02 1.28D-02 133.5
22 -529.2444680012 3.74D-02 9.46D-03 140.7
23 -529.2445471774 2.35D-02 4.76D-03 144.0
24 -529.2445741565 2.16D-02 5.29D-03 145.5
25 -529.2445826836 1.76D-02 3.66D-03 149.5
26 -529.2445929331 5.83D-03 1.69D-03 153.0
27 -529.2445942978 5.55D-03 1.32D-03 156.4
28 -529.2445983660 8.75D-03 1.91D-03 158.0
29 -529.2446000442 4.59D-03 1.13D-03 159.6
30 -529.2446005411 4.54D-03 7.34D-04 163.5
31 -529.2446014693 1.20D-03 3.15D-04 167.1
32 -529.2446015654 1.23D-03 3.70D-04 170.4
33 -529.2446018267 9.85D-04 1.70D-04 174.0
34 -529.2446018754 4.85D-04 1.33D-04 177.6
Total DFT energy = -529.244601875404
One electron energy = -970.833223260140
Coulomb energy = 423.510747032689
Exchange-Corr. energy = -27.819516741636
Nuclear repulsion energy = 45.897391093683
Numeric. integr. density = 36.000005350859
Total iterative time = 175.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.455862D+01
MO Center= 2.2D+00, 2.7D-09, -4.1D-09, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559106 2 N s 118 0.460282 2 N s
Vector 2 Occ=2.000000D+00 E=-1.134149D+01
MO Center= -2.6D-01, 1.1D-07, 8.7D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.079473 1 Ce s 4 1.010713 1 Ce s
3 -0.580563 1 Ce s 2 0.207420 1 Ce s
6 -0.204088 1 Ce s
Vector 3 Occ=2.000000D+00 E=-8.281282D+00
MO Center= -2.6D-01, 8.6D-08, 3.0D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.638451 1 Ce py 12 0.318127 1 Ce py
Vector 4 Occ=2.000000D+00 E=-8.278064D+00
MO Center= -2.6D-01, 5.7D-08, -1.2D-06, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.638631 1 Ce pz 13 0.318169 1 Ce pz
Vector 5 Occ=2.000000D+00 E=-8.274318D+00
MO Center= -2.6D-01, -1.7D-07, 7.4D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.638320 1 Ce px 11 0.318142 1 Ce px
Vector 6 Occ=2.000000D+00 E=-4.450121D+00
MO Center= -2.6D-01, 1.7D-08, -4.6D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.551238 1 Ce dyy 41 0.386739 1 Ce dyy
37 -0.369348 1 Ce dzz 43 -0.258947 1 Ce dzz
32 -0.181857 1 Ce dxx
Vector 7 Occ=2.000000D+00 E=-4.445665D+00
MO Center= -2.6D-01, 7.4D-08, -9.3D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.972852 1 Ce dyz 42 0.680869 1 Ce dyz
48 0.257661 1 Ce dyz
Vector 8 Occ=2.000000D+00 E=-4.445040D+00
MO Center= -2.6D-01, -1.5D-07, 1.5D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.973563 1 Ce dxz 40 0.683359 1 Ce dxz
46 0.253768 1 Ce dxz
Vector 9 Occ=2.000000D+00 E=-4.443272D+00
MO Center= -2.6D-01, -5.2D-08, 1.9D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.973151 1 Ce dxy 39 0.681784 1 Ce dxy
45 0.256714 1 Ce dxy
Vector 10 Occ=2.000000D+00 E=-4.440269D+00
MO Center= -2.6D-01, -1.4D-07, -6.7D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.532010 1 Ce dxx 37 -0.423326 1 Ce dzz
38 0.372794 1 Ce dxx 43 -0.296121 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.795532D+00
MO Center= -3.0D-01, -2.6D-06, -2.0D-05, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751602 1 Ce s 4 -0.554121 1 Ce s
8 -0.359916 1 Ce s 3 0.284723 1 Ce s
47 -0.199310 1 Ce dyy 49 -0.198060 1 Ce dzz
44 -0.196341 1 Ce dxx 53 -0.167846 1 Ce dyy
55 -0.162960 1 Ce dzz
Vector 12 Occ=2.000000D+00 E=-1.098779D+00
MO Center= -2.9D-01, -4.1D-07, -1.2D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.612262 1 Ce py 21 0.481561 1 Ce py
15 0.392037 1 Ce py 12 0.153824 1 Ce py
Vector 13 Occ=2.000000D+00 E=-1.093406D+00
MO Center= -2.9D-01, -1.7D-06, 4.6D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.612410 1 Ce pz 22 0.481206 1 Ce pz
16 0.391976 1 Ce pz 13 0.153778 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.083067D+00
MO Center= -1.8D-01, -6.8D-07, -1.3D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.606922 1 Ce px 20 0.474112 1 Ce px
14 0.381704 1 Ce px
Vector 15 Occ=2.000000D+00 E=-8.177853D-01
MO Center= 2.0D+00, -5.1D-07, -4.4D-06, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.587518 2 N s 126 0.391571 2 N s
118 -0.193850 2 N s
Vector 16 Occ=2.000000D+00 E=-3.914179D-01
MO Center= 1.6D+00, -1.6D-05, -1.5D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.365334 2 N px 127 0.332993 2 N px
50 -0.253813 1 Ce dxx 119 0.243995 2 N px
56 -0.233894 1 Ce dxx 53 0.166304 1 Ce dyy
55 0.150463 1 Ce dzz
Vector 17 Occ=2.000000D+00 E=-3.787789D-01
MO Center= 5.4D-01, 3.0D-05, 1.4D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -0.811651 1 Ce fyzz 63 0.805627 1 Ce fxxy
80 -0.561466 1 Ce fyzz 73 0.557415 1 Ce fxxy
90 -0.482870 1 Ce fyzz 83 0.465492 1 Ce fxxy
100 -0.285925 1 Ce fyzz 93 0.233191 1 Ce fxxy
124 0.215268 2 N py 51 0.213055 1 Ce dxy
Vector 18 Occ=2.000000D+00 E=-3.772550D-01
MO Center= 1.6D+00, -1.5D-06, -2.2D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.405573 1 Ce dxz 58 0.362144 1 Ce dxz
125 0.356318 2 N pz 129 0.344843 2 N pz
121 0.239510 2 N pz
Vector 19 Occ=0.000000D+00 E=-3.066225D-01
MO Center= 6.2D-01, -2.2D-05, -1.0D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.672597 1 Ce fyzz 63 -0.561821 1 Ce fxxy
80 0.463412 1 Ce fyzz 51 0.457421 1 Ce dxy
57 0.407287 1 Ce dxy 90 0.398263 1 Ce fyzz
73 -0.385435 1 Ce fxxy 83 -0.332015 1 Ce fxxy
124 0.255712 2 N py 128 0.248114 2 N py
Vector 20 Occ=0.000000D+00 E=-2.700723D-01
MO Center= -6.1D-01, -7.5D-06, -1.1D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.587270 1 Ce s 26 -0.456524 1 Ce px
59 0.346551 1 Ce dyy 50 -0.279614 1 Ce dxx
53 0.217054 1 Ce dyy 5 0.213555 1 Ce s
92 0.208196 1 Ce fxxx 65 -0.202843 1 Ce fxyy
8 -0.188060 1 Ce s 97 0.182904 1 Ce fxzz
Vector 21 Occ=0.000000D+00 E=-2.641749D-01
MO Center= -5.0D-01, 1.1D-07, -3.5D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.438591 1 Ce dzz 61 -0.432741 1 Ce dzz
53 0.424740 1 Ce dyy 67 0.419090 1 Ce fxzz
65 -0.394372 1 Ce fxyy 59 0.309570 1 Ce dyy
77 0.291487 1 Ce fxzz 75 -0.279184 1 Ce fxyy
95 -0.272175 1 Ce fxyy 85 -0.261455 1 Ce fxyy
Vector 22 Occ=0.000000D+00 E=-2.632370D-01
MO Center= -4.4D-01, -6.7D-06, -2.9D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.958390 1 Ce dyz 60 0.835690 1 Ce dyz
66 -0.695197 1 Ce fxyz 76 -0.488002 1 Ce fxyz
86 -0.446006 1 Ce fxyz 96 -0.391840 1 Ce fxyz
36 -0.275002 1 Ce dyz 48 0.198346 1 Ce dyz
42 -0.182567 1 Ce dyz
Vector 23 Occ=0.000000D+00 E=-2.530204D-01
MO Center= -5.4D-01, -1.8D-05, 1.3D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.926938 1 Ce fxxz 74 0.646593 1 Ce fxxz
52 -0.624648 1 Ce dxz 58 -0.564602 1 Ce dxz
84 0.564158 1 Ce fxxz 69 -0.470474 1 Ce fyyz
79 -0.332565 1 Ce fyyz 94 0.310662 1 Ce fxxz
89 -0.305061 1 Ce fyyz 28 0.299468 1 Ce pz
Vector 24 Occ=0.000000D+00 E=-2.513554D-01
MO Center= -3.7D-01, 6.4D-06, 4.5D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.703494 1 Ce fyzz 63 0.678381 1 Ce fxxy
80 0.491802 1 Ce fyzz 73 0.475626 1 Ce fxxy
68 -0.457934 1 Ce fyyy 90 0.426033 1 Ce fyzz
51 -0.416959 1 Ce dxy 83 0.416959 1 Ce fxxy
57 -0.374744 1 Ce dxy 78 -0.320706 1 Ce fyyy
Vector 25 Occ=0.000000D+00 E=-2.421219D-01
MO Center= -7.1D-01, -5.7D-05, -1.6D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.753648 1 Ce fxzz 77 0.526563 1 Ce fxzz
87 0.478830 1 Ce fxzz 65 0.461652 1 Ce fxyy
62 -0.410848 1 Ce fxxx 97 0.365403 1 Ce fxzz
75 0.322333 1 Ce fxyy 56 0.306908 1 Ce dxx
85 0.303889 1 Ce fxyy 72 -0.287900 1 Ce fxxx
Vector 26 Occ=0.000000D+00 E=-2.356078D-01
MO Center= -2.7D-01, -2.2D-05, 1.1D-03, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.162581 1 Ce fyyz 79 0.814411 1 Ce fyyz
89 0.717572 1 Ce fyyz 71 -0.408562 1 Ce fzzz
99 0.386241 1 Ce fyyz 81 -0.286718 1 Ce fzzz
91 -0.260890 1 Ce fzzz 101 -0.213984 1 Ce fzzz
52 -0.208315 1 Ce dxz 58 -0.195716 1 Ce dxz
Vector 27 Occ=0.000000D+00 E=-2.335418D-01
MO Center= -1.0D-01, 2.3D-05, -9.1D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.976131 1 Ce fxyy 67 -0.809316 1 Ce fxzz
75 0.685267 1 Ce fxyy 85 0.598027 1 Ce fxyy
77 -0.565946 1 Ce fxzz 87 -0.486828 1 Ce fxzz
95 0.339725 1 Ce fxyy 97 -0.259373 1 Ce fxzz
55 -0.240969 1 Ce dzz 61 -0.235981 1 Ce dzz
Vector 28 Occ=0.000000D+00 E=-2.225754D-01
MO Center= -1.2D-01, 3.2D-05, 4.5D-04, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.864643 1 Ce fxyz 76 1.306614 1 Ce fxyz
86 1.140511 1 Ce fxyz 96 0.651390 1 Ce fxyz
60 0.368053 1 Ce dyz 54 0.358868 1 Ce dyz
Vector 29 Occ=0.000000D+00 E=-2.122963D-01
MO Center= -3.6D-02, 3.3D-05, -2.7D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -0.714834 1 Ce dxy 27 0.706105 1 Ce py
51 -0.681890 1 Ce dxy 63 -0.471583 1 Ce fxxy
100 -0.373442 1 Ce fyzz 24 -0.342904 1 Ce py
73 -0.331992 1 Ce fxxy 93 -0.306848 1 Ce fxxy
83 -0.284080 1 Ce fxxy 30 0.267192 1 Ce py
Vector 30 Occ=0.000000D+00 E=-2.069520D-01
MO Center= -5.9D-02, -6.0D-06, 2.0D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.829674 1 Ce fxxz 28 -0.643032 1 Ce pz
58 0.603477 1 Ce dxz 74 0.582814 1 Ce fxxz
52 0.555946 1 Ce dxz 84 0.508295 1 Ce fxxz
94 0.440315 1 Ce fxxz 25 0.311563 1 Ce pz
71 -0.267889 1 Ce fzzz 31 -0.263335 1 Ce pz
Vector 31 Occ=0.000000D+00 E=-1.874462D-01
MO Center= -5.8D-01, -2.7D-06, 1.4D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.928830 1 Ce px 29 0.617387 1 Ce px
23 -0.486681 1 Ce px 65 0.434794 1 Ce fxyy
92 -0.429195 1 Ce fxxx 67 0.401796 1 Ce fxzz
130 -0.367045 2 N s 56 -0.355312 1 Ce dxx
75 0.298910 1 Ce fxyy 126 0.278799 2 N s
Vector 32 Occ=0.000000D+00 E=-1.462962D-01
MO Center= 4.7D-03, -4.8D-07, -2.1D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.873064 1 Ce py 27 0.858526 1 Ce py
24 -0.496332 1 Ce py 51 0.430476 1 Ce dxy
93 -0.373223 1 Ce fxxy 57 0.302264 1 Ce dxy
98 -0.297599 1 Ce fyyy 100 -0.272317 1 Ce fyzz
128 -0.181212 2 N py 132 -0.180482 2 N py
Vector 33 Occ=0.000000D+00 E=-1.449459D-01
MO Center= -2.6D-02, 3.0D-07, 4.0D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.881958 1 Ce pz 28 0.821408 1 Ce pz
25 -0.481544 1 Ce pz 52 0.420960 1 Ce dxz
94 -0.322988 1 Ce fxxz 101 -0.293445 1 Ce fzzz
58 0.286463 1 Ce dxz 99 -0.277055 1 Ce fyyz
64 0.226329 1 Ce fxxz 133 -0.175428 2 N pz
Vector 34 Occ=0.000000D+00 E=-8.375918D-02
MO Center= 1.2D+00, 1.1D-05, -7.7D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.794235 1 Ce s 9 -1.587142 1 Ce s
29 1.022069 1 Ce px 130 -0.721446 2 N s
56 0.570449 1 Ce dxx 50 0.350206 1 Ce dxx
26 0.344416 1 Ce px 126 -0.193829 2 N s
23 -0.186450 1 Ce px 131 0.167533 2 N px
Vector 35 Occ=0.000000D+00 E=-7.246277D-02
MO Center= -1.9D+00, -1.3D-05, -8.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.882746 1 Ce s 10 -2.094622 1 Ce s
29 1.199158 1 Ce px 130 -0.975091 2 N s
26 -0.802745 1 Ce px 61 -0.781733 1 Ce dzz
59 -0.774698 1 Ce dyy 131 0.529007 2 N px
8 -0.434979 1 Ce s 53 -0.332712 1 Ce dyy
Vector 36 Occ=0.000000D+00 E= 3.513957D-02
MO Center= 2.8D-01, -8.0D-05, -3.3D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.039431 1 Ce py 93 -3.695702 1 Ce fxxy
98 -3.646797 1 Ce fyyy 100 -3.654371 1 Ce fyzz
24 -2.445522 1 Ce py 30 -1.221587 1 Ce py
88 -0.482526 1 Ce fyyy 83 -0.473715 1 Ce fxxy
90 -0.472985 1 Ce fyzz 132 -0.382474 2 N py
Vector 37 Occ=0.000000D+00 E= 3.719352D-02
MO Center= 1.2D+00, 3.5D-06, -3.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.632678 1 Ce s 130 -4.192314 2 N s
126 3.081748 2 N s 29 1.764256 1 Ce px
26 -1.643398 1 Ce px 61 -0.984181 1 Ce dzz
59 -0.975010 1 Ce dyy 56 -0.935263 1 Ce dxx
97 0.662569 1 Ce fxzz 92 0.658083 1 Ce fxxx
Vector 38 Occ=0.000000D+00 E= 3.732954D-02
MO Center= 2.0D-01, -1.7D-05, 2.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.173228 1 Ce pz 94 -3.743359 1 Ce fxxz
99 -3.701330 1 Ce fyyz 101 -3.714794 1 Ce fzzz
25 -2.477092 1 Ce pz 31 -1.250129 1 Ce pz
89 -0.491933 1 Ce fyyz 91 -0.489316 1 Ce fzzz
84 -0.481177 1 Ce fxxz 133 -0.335758 2 N pz
Vector 39 Occ=0.000000D+00 E= 4.112541D-02
MO Center= 1.5D+00, 1.1D-04, -4.8D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.879367 1 Ce py 132 1.440759 2 N py
93 -1.184926 1 Ce fxxy 100 -1.147218 1 Ce fyzz
98 -1.135462 1 Ce fyyy 30 -1.022326 1 Ce py
24 -0.841483 1 Ce py 128 -0.536135 2 N py
51 -0.193720 1 Ce dxy
Vector 40 Occ=0.000000D+00 E= 4.314705D-02
MO Center= 1.5D+00, -3.1D-06, 5.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.613601 1 Ce pz 133 1.450908 2 N pz
94 -1.074566 1 Ce fxxz 99 -1.027596 1 Ce fyyz
101 -1.031292 1 Ce fzzz 31 -0.981500 1 Ce pz
25 -0.773561 1 Ce pz 129 -0.535233 2 N pz
52 -0.197241 1 Ce dxz
Vector 41 Occ=0.000000D+00 E= 5.255666D-02
MO Center= 1.9D+00, -1.3D-06, -2.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.556373 1 Ce s 56 -2.190872 1 Ce dxx
61 -2.130449 1 Ce dzz 59 -2.115161 1 Ce dyy
130 1.818364 2 N s 10 -1.808164 1 Ce s
131 -1.589096 2 N px 26 1.526737 1 Ce px
126 -1.104598 2 N s 29 -0.889345 1 Ce px
Vector 42 Occ=0.000000D+00 E= 8.597246D-02
MO Center= 4.2D-03, 2.4D-06, 4.7D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 16.352296 1 Ce s 56 -3.935207 1 Ce dxx
59 -3.887617 1 Ce dyy 61 -3.894691 1 Ce dzz
10 -3.485952 1 Ce s 26 2.812337 1 Ce px
130 -1.730173 2 N s 131 1.669098 2 N px
8 -1.340164 1 Ce s 95 -1.047205 1 Ce fxyy
Vector 43 Occ=0.000000D+00 E= 1.397254D-01
MO Center= 2.4D-01, -7.6D-06, -9.5D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.466140 1 Ce px 92 -3.605382 1 Ce fxxx
95 -3.352661 1 Ce fxyy 97 -3.304958 1 Ce fxzz
23 -2.157730 1 Ce px 9 -1.790570 1 Ce s
59 1.780763 1 Ce dyy 130 -1.416828 2 N s
131 1.171865 2 N px 126 1.126447 2 N s
Vector 44 Occ=0.000000D+00 E= 1.423452D-01
MO Center= -2.7D-01, 1.5D-06, 1.6D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.117660 1 Ce dyz 113 -0.992081 1 Ce gyyyz
115 -0.989678 1 Ce gyzzz 106 -0.940373 1 Ce gxxyz
48 -0.596313 1 Ce dyz 54 -0.385420 1 Ce dyz
42 0.301466 1 Ce dyz 36 0.258644 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 1.424698D-01
MO Center= -1.3D-02, 4.0D-06, 3.8D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.022507 1 Ce px 92 -2.555006 1 Ce fxxx
97 -2.395650 1 Ce fxzz 95 -2.317985 1 Ce fxyy
61 1.626061 1 Ce dzz 23 -1.547667 1 Ce px
130 -1.069880 2 N s 9 -1.015501 1 Ce s
131 0.840745 2 N px 126 0.790346 2 N s
Vector 46 Occ=0.000000D+00 E= 1.950142D-01
MO Center= -7.3D-02, 1.2D-05, -2.6D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.567234 1 Ce dxy 108 -1.054724 1 Ce gxyyy
110 -1.044788 1 Ce gxyzz 103 -0.969485 1 Ce gxxxy
132 -0.799248 2 N py 45 -0.587937 1 Ce dxy
93 -0.533720 1 Ce fxxy 27 0.447501 1 Ce py
30 0.377957 1 Ce py 51 -0.318759 1 Ce dxy
Vector 47 Occ=0.000000D+00 E= 1.957292D-01
MO Center= -5.6D-02, -5.2D-07, 1.5D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.569659 1 Ce dxz 109 -1.048244 1 Ce gxyyz
111 -1.049524 1 Ce gxzzz 104 -0.967080 1 Ce gxxxz
133 -0.807164 2 N pz 46 -0.588450 1 Ce dxz
94 -0.553036 1 Ce fxxz 28 0.502413 1 Ce pz
31 0.375275 1 Ce pz 52 -0.314308 1 Ce dxz
Vector 48 Occ=0.000000D+00 E= 2.550720D-01
MO Center= 3.0D-01, 3.9D-06, 1.7D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 11.824473 1 Ce px 130 -5.517575 2 N s
9 5.267061 1 Ce s 23 -4.207656 1 Ce px
92 -4.202194 1 Ce fxxx 97 -3.968608 1 Ce fxzz
95 -3.946545 1 Ce fxyy 56 2.483772 1 Ce dxx
131 2.454892 2 N px 29 1.439601 1 Ce px
Vector 49 Occ=0.000000D+00 E= 3.453327D-01
MO Center= -2.8D-01, -4.7D-07, -8.4D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.371201 1 Ce fyzz 98 -0.852817 1 Ce fyyy
70 -0.610390 1 Ce fyzz 90 -0.396993 1 Ce fyzz
80 -0.304626 1 Ce fyzz 68 0.199779 1 Ce fyyy
93 -0.195810 1 Ce fxxy 110 -0.175439 1 Ce gxyzz
27 0.151070 1 Ce py
Vector 50 Occ=0.000000D+00 E= 3.502530D-01
MO Center= -2.2D-01, 2.6D-06, 1.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.999105 1 Ce fxyy 97 -1.904931 1 Ce fxzz
65 -0.500634 1 Ce fxyy 67 0.501012 1 Ce fxzz
87 0.329406 1 Ce fxzz 85 -0.321898 1 Ce fxyy
77 0.250506 1 Ce fxzz 75 -0.249220 1 Ce fxyy
Vector 51 Occ=0.000000D+00 E= 3.507722D-01
MO Center= -2.8D-01, -4.4D-07, -1.2D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.512848 1 Ce fyyz 101 -0.705969 1 Ce fzzz
69 -0.633434 1 Ce fyyz 89 -0.398700 1 Ce fyyz
79 -0.317667 1 Ce fyyz 71 0.201784 1 Ce fzzz
109 -0.161484 1 Ce gxyyz
Vector 52 Occ=0.000000D+00 E= 3.533181D-01
MO Center= -2.1D-01, 2.4D-06, 5.4D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.902691 1 Ce fxyz 66 -1.009740 1 Ce fxyz
86 -0.665795 1 Ce fxyz 76 -0.505021 1 Ce fxyz
106 -0.263105 1 Ce gxxyz
Vector 53 Occ=0.000000D+00 E= 3.893070D-01
MO Center= 9.6D-02, -1.1D-05, -4.9D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.511650 1 Ce fxxy 57 0.763006 1 Ce dxy
63 -0.595872 1 Ce fxxy 98 -0.537933 1 Ce fyyy
100 -0.391411 1 Ce fyzz 103 -0.387492 1 Ce gxxxy
132 -0.311973 2 N py 73 -0.291338 1 Ce fxxy
83 -0.283429 1 Ce fxxy 30 0.181174 1 Ce py
Vector 54 Occ=0.000000D+00 E= 3.964357D-01
MO Center= 8.2D-02, -3.1D-06, -9.4D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.629422 1 Ce fxxz 58 0.763029 1 Ce dxz
64 -0.614756 1 Ce fxxz 101 -0.421779 1 Ce fzzz
104 -0.403775 1 Ce gxxxz 28 -0.342982 1 Ce pz
133 -0.311288 2 N pz 74 -0.301854 1 Ce fxxz
84 -0.283916 1 Ce fxxz 99 -0.265046 1 Ce fyyz
Vector 55 Occ=0.000000D+00 E= 5.309106D-01
MO Center= -4.5D-01, -1.8D-04, -9.0D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.354313 1 Ce s 26 4.813895 1 Ce px
59 -3.822801 1 Ce dyy 61 -3.827335 1 Ce dzz
56 -3.401592 1 Ce dxx 126 2.491576 2 N s
97 -2.441906 1 Ce fxzz 92 -2.424277 1 Ce fxxx
95 -2.434739 1 Ce fxyy 8 -1.846908 1 Ce s
Vector 56 Occ=0.000000D+00 E= 5.369941D-01
MO Center= -2.5D-01, 1.8D-04, -9.6D-06, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.937706 1 Ce py 98 -9.464720 1 Ce fyyy
100 -9.483058 1 Ce fyzz 93 -9.327654 1 Ce fxxy
24 -2.234727 1 Ce py 83 -1.872979 1 Ce fxxy
88 -1.863896 1 Ce fyyy 90 -1.864543 1 Ce fyzz
21 1.315914 1 Ce py 30 -0.886799 1 Ce py
Vector 57 Occ=0.000000D+00 E= 5.402244D-01
MO Center= -2.5D-01, -7.2D-06, 8.8D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.926126 1 Ce pz 99 -9.457583 1 Ce fyyz
101 -9.479558 1 Ce fzzz 94 -9.302524 1 Ce fxxz
25 -2.214974 1 Ce pz 84 -1.882721 1 Ce fxxz
89 -1.872655 1 Ce fyyz 91 -1.868923 1 Ce fzzz
22 1.315270 1 Ce pz 31 -0.883258 1 Ce pz
Vector 58 Occ=0.000000D+00 E= 5.438176D-01
MO Center= 3.9D-01, 1.0D-06, -6.6D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.453833 1 Ce px 92 -4.581492 1 Ce fxxx
126 -4.481137 2 N s 95 -2.951876 1 Ce fxyy
97 -2.961761 1 Ce fxzz 130 2.882482 2 N s
122 1.933142 2 N s 56 -1.626969 1 Ce dxx
29 -1.168594 1 Ce px 9 1.161014 1 Ce s
Vector 59 Occ=0.000000D+00 E= 6.078450D-01
MO Center= 1.2D+00, -6.5D-07, -8.0D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.827813 2 N s 26 5.484212 1 Ce px
92 -4.148361 1 Ce fxxx 130 -2.975691 2 N s
122 -2.707770 2 N s 95 -2.199143 1 Ce fxyy
97 -2.187991 1 Ce fxzz 140 -1.438289 2 N dxx
145 -1.419072 2 N dzz 143 -1.401952 2 N dyy
Vector 60 Occ=0.000000D+00 E= 6.472488D-01
MO Center= 5.6D-01, 3.6D-06, 3.7D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 24.257527 1 Ce px 95 -12.306713 1 Ce fxyy
97 -12.304355 1 Ce fxzz 92 -10.106836 1 Ce fxxx
23 -5.918209 1 Ce px 130 -3.315224 2 N s
56 2.565239 1 Ce dxx 9 2.102105 1 Ce s
131 1.893693 2 N px 126 -1.647973 2 N s
Vector 61 Occ=0.000000D+00 E= 7.215936D-01
MO Center= 2.1D+00, -7.2D-07, -1.9D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.739552 2 N py 27 -1.114217 1 Ce py
124 -0.886925 2 N py 132 -0.850139 2 N py
98 0.635814 1 Ce fyyy 100 0.635320 1 Ce fyzz
24 0.482742 1 Ce py 51 -0.386634 1 Ce dxy
103 0.370461 1 Ce gxxxy 30 0.281434 1 Ce py
Vector 62 Occ=0.000000D+00 E= 7.300633D-01
MO Center= 2.1D+00, -2.3D-07, 1.3D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.740643 2 N pz 28 -1.114840 1 Ce pz
125 -0.881687 2 N pz 133 -0.846405 2 N pz
101 0.636849 1 Ce fzzz 99 0.632336 1 Ce fyyz
25 0.483342 1 Ce pz 52 -0.403758 1 Ce dxz
104 0.392853 1 Ce gxxxz 31 0.279693 1 Ce pz
Vector 63 Occ=0.000000D+00 E= 7.673297D-01
MO Center= 2.2D+00, 1.8D-06, 2.7D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.452723 1 Ce px 95 -4.234439 1 Ce fxyy
97 -4.254382 1 Ce fxzz 126 -4.062597 2 N s
127 2.913553 2 N px 56 2.610289 1 Ce dxx
9 -2.590645 1 Ce s 23 -2.586409 1 Ce px
92 -2.282501 1 Ce fxxx 122 1.157254 2 N s
Vector 64 Occ=0.000000D+00 E= 9.053971D-01
MO Center= 1.6D+00, 7.5D-07, 4.1D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.741529 1 Ce gxxyz 144 1.532463 2 N dyz
96 -0.538707 1 Ce fxyz 113 -0.393501 1 Ce gyyyz
115 -0.384859 1 Ce gyzzz 60 -0.179929 1 Ce dyz
66 0.178066 1 Ce fxyz
Vector 65 Occ=0.000000D+00 E= 9.062993D-01
MO Center= 1.6D+00, 8.1D-07, 3.0D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.380602 1 Ce gxxyy 107 -1.374559 1 Ce gxxzz
143 0.816353 2 N dyy 145 -0.713009 2 N dzz
95 -0.303509 1 Ce fxyy 126 -0.252573 2 N s
97 0.230319 1 Ce fxzz 116 0.205575 1 Ce gzzzz
112 -0.190347 1 Ce gyyyy
Vector 66 Occ=0.000000D+00 E= 9.388618D-01
MO Center= 8.8D-01, -1.3D-07, -8.9D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.819974 1 Ce gxxxy 141 -1.245132 2 N dxy
51 -1.192134 1 Ce dxy 93 -0.955042 1 Ce fxxy
57 -0.704010 1 Ce dxy 108 -0.354990 1 Ce gxyyy
27 0.330734 1 Ce py 110 -0.308519 1 Ce gxyzz
132 0.303156 2 N py 45 0.183255 1 Ce dxy
Vector 67 Occ=0.000000D+00 E= 9.478527D-01
MO Center= 8.7D-01, -4.2D-07, 4.7D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.872004 1 Ce gxxxz 52 -1.226968 1 Ce dxz
142 -1.230828 2 N dxz 94 -0.918489 1 Ce fxxz
58 -0.703255 1 Ce dxz 109 -0.340946 1 Ce gxyyz
111 -0.328846 1 Ce gxzzz 28 0.310914 1 Ce pz
133 0.305837 2 N pz 46 0.186606 1 Ce dxz
Vector 68 Occ=0.000000D+00 E= 1.088018D+00
MO Center= -2.6D-01, 4.4D-07, 1.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 3.034942 1 Ce gyyyz 115 -2.879409 1 Ce gyzzz
Vector 69 Occ=0.000000D+00 E= 1.088058D+00
MO Center= -2.6D-01, 4.8D-07, 1.3D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.370224 1 Ce gyyzz 112 -0.814524 1 Ce gyyyy
116 -0.727799 1 Ce gzzzz 8 -0.321534 1 Ce s
53 0.182074 1 Ce dyy 7 -0.167879 1 Ce s
Vector 70 Occ=0.000000D+00 E= 1.100317D+00
MO Center= -2.4D-01, 3.7D-06, 9.7D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.226038 1 Ce gxyzz 108 -2.133486 1 Ce gxyyy
109 -0.171689 1 Ce gxyyz
Vector 71 Occ=0.000000D+00 E= 1.101692D+00
MO Center= -2.4D-01, 3.0D-06, 1.4D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.315237 1 Ce gxyyz 111 -2.044440 1 Ce gxzzz
110 0.170451 1 Ce gxyzz
Vector 72 Occ=0.000000D+00 E= 1.158225D+00
MO Center= -1.2D-01, 9.3D-07, 1.1D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.929883 1 Ce dyy 112 -2.713128 1 Ce gyyyy
55 -2.600811 1 Ce dzz 116 2.460638 1 Ce gzzzz
59 0.702739 1 Ce dyy 107 0.671000 1 Ce gxxzz
105 -0.573740 1 Ce gxxyy 61 -0.510736 1 Ce dzz
47 -0.459729 1 Ce dyy 23 0.434661 1 Ce px
Vector 73 Occ=0.000000D+00 E= 1.160011D+00
MO Center= 2.4D-02, 7.4D-07, 1.1D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -4.400209 1 Ce gyzzz 113 -4.301385 1 Ce gyyyz
54 4.263805 1 Ce dyz 106 1.201758 1 Ce gxxyz
60 0.962784 1 Ce dyz 48 -0.662458 1 Ce dyz
144 -0.642728 2 N dyz 36 -0.367288 1 Ce dyz
96 0.275701 1 Ce fxyz
Vector 74 Occ=0.000000D+00 E= 1.160948D+00
MO Center= 1.4D-01, 1.3D-07, 7.4D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.147547 1 Ce gxxyy 107 -4.044655 1 Ce gxxzz
55 1.855777 1 Ce dzz 53 -1.836227 1 Ce dyy
116 -1.103485 1 Ce gzzzz 112 1.095812 1 Ce gyyyy
143 -0.355105 2 N dyy 61 0.353218 1 Ce dzz
59 -0.350890 1 Ce dyy 145 0.315009 2 N dzz
Vector 75 Occ=0.000000D+00 E= 1.162401D+00
MO Center= -1.2D-02, 1.2D-06, 7.7D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 8.208451 1 Ce gxxyz 54 -5.168367 1 Ce dyz
113 3.625676 1 Ce gyyyz 115 3.638394 1 Ce gyzzz
60 -1.030554 1 Ce dyz 48 0.807248 1 Ce dyz
144 -0.501000 2 N dyz 36 0.442193 1 Ce dyz
96 0.258112 1 Ce fxyz
Vector 76 Occ=0.000000D+00 E= 1.176079D+00
MO Center= 4.7D-01, 4.3D-07, 8.7D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.593760 1 Ce fxxx 23 2.549079 1 Ce px
26 2.357268 1 Ce px 85 -1.738008 1 Ce fxyy
87 -1.735885 1 Ce fxzz 95 -1.724472 1 Ce fxyy
50 -1.700304 1 Ce dxx 97 -1.696545 1 Ce fxzz
102 1.474394 1 Ce gxxxx 114 -1.333670 1 Ce gyyzz
Vector 77 Occ=0.000000D+00 E= 1.199666D+00
MO Center= -2.4D-01, 3.8D-06, 1.7D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -6.235269 1 Ce gxyzz 51 6.177839 1 Ce dxy
108 -6.172014 1 Ce gxyyy 103 -3.994490 1 Ce gxxxy
57 1.716769 1 Ce dxy 45 -0.963087 1 Ce dxy
27 0.742826 1 Ce py 33 -0.532963 1 Ce dxy
100 -0.450284 1 Ce fyzz 98 -0.443759 1 Ce fyyy
Vector 78 Occ=0.000000D+00 E= 1.200695D+00
MO Center= -2.4D-01, 5.4D-07, -1.7D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.176063 1 Ce dxz 111 -6.200110 1 Ce gxzzz
109 -6.137075 1 Ce gxyyz 104 -4.005683 1 Ce gxxxz
58 1.715112 1 Ce dxz 46 -0.960377 1 Ce dxz
28 0.740634 1 Ce pz 34 -0.532843 1 Ce dxz
99 -0.441332 1 Ce fyyz 101 -0.441497 1 Ce fzzz
Vector 79 Occ=0.000000D+00 E= 1.227968D+00
MO Center= -1.1D-01, 1.7D-06, 2.3D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.265081 1 Ce px 107 -3.431532 1 Ce gxxzz
105 -3.381747 1 Ce gxxyy 114 2.716993 1 Ce gyyzz
97 -2.442491 1 Ce fxzz 95 -2.427536 1 Ce fxyy
23 -2.360095 1 Ce px 50 2.190453 1 Ce dxx
130 -1.948602 2 N s 9 1.911482 1 Ce s
Vector 80 Occ=0.000000D+00 E= 1.445803D+00
MO Center= 8.8D-01, 2.8D-07, -1.1D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.408071 1 Ce gxxxy 51 -2.322158 1 Ce dxy
141 1.417077 2 N dxy 27 1.301110 1 Ce py
98 -0.798309 1 Ce fyyy 100 -0.792273 1 Ce fyzz
128 -0.576297 2 N py 90 -0.441723 1 Ce fyzz
88 -0.430038 1 Ce fyyy 45 0.345828 1 Ce dxy
Vector 81 Occ=0.000000D+00 E= 1.456002D+00
MO Center= 9.1D-01, 3.0D-07, 4.1D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 4.349691 1 Ce gxxxz 52 -2.268133 1 Ce dxz
142 1.430396 2 N dxz 28 1.319950 1 Ce pz
99 -0.807504 1 Ce fyyz 101 -0.810404 1 Ce fzzz
129 -0.578057 2 N pz 89 -0.444123 1 Ce fyyz
91 -0.439604 1 Ce fzzz 46 0.334817 1 Ce dxz
Vector 82 Occ=0.000000D+00 E= 1.615145D+00
MO Center= -2.7D-01, -1.0D-06, -3.5D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.251597 1 Ce py 24 10.440974 1 Ce py
93 -10.305405 1 Ce fxxy 98 -10.302719 1 Ce fyyy
100 -10.295897 1 Ce fyzz 83 -7.038776 1 Ce fxxy
88 -6.877039 1 Ce fyyy 90 -6.890825 1 Ce fyzz
18 -1.930983 1 Ce py 78 -1.100113 1 Ce fyyy
Vector 83 Occ=0.000000D+00 E= 1.619660D+00
MO Center= -2.7D-01, -3.3D-07, -9.4D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.237485 1 Ce pz 25 10.453547 1 Ce pz
94 -10.304482 1 Ce fxxz 99 -10.302906 1 Ce fyyz
101 -10.290773 1 Ce fzzz 84 -7.041429 1 Ce fxxz
89 -6.868629 1 Ce fyyz 91 -6.892990 1 Ce fzzz
19 -1.933916 1 Ce pz 79 -1.105070 1 Ce fyyz
Vector 84 Occ=0.000000D+00 E= 1.697531D+00
MO Center= -5.3D-01, -7.7D-07, -1.6D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.668682 1 Ce px 92 -12.948805 1 Ce fxxx
95 -12.610981 1 Ce fxyy 97 -12.591120 1 Ce fxzz
23 8.906522 1 Ce px 82 -6.978306 1 Ce fxxx
87 -6.987180 1 Ce fxzz 85 -6.945113 1 Ce fxyy
9 3.269351 1 Ce s 17 -1.948063 1 Ce px
Vector 85 Occ=0.000000D+00 E= 1.802664D+00
MO Center= -2.6D-01, 6.6D-07, 2.6D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.030217 1 Ce fyzz 100 -1.536456 1 Ce fyzz
70 -1.041521 1 Ce fyzz 88 -1.043371 1 Ce fyyy
80 -0.922288 1 Ce fyzz 98 0.451278 1 Ce fyyy
68 0.346320 1 Ce fyyy 78 0.301419 1 Ce fyyy
Vector 86 Occ=0.000000D+00 E= 1.809999D+00
MO Center= -2.6D-01, -6.5D-08, 1.4D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.131891 1 Ce fyyz 99 -1.433584 1 Ce fyyz
69 -1.052917 1 Ce fyyz 91 -0.937403 1 Ce fzzz
79 -0.925570 1 Ce fyyz 101 0.546897 1 Ce fzzz
71 0.340689 1 Ce fzzz 81 0.311102 1 Ce fzzz
Vector 87 Occ=0.000000D+00 E= 1.824185D+00
MO Center= -2.4D-01, 1.3D-06, -8.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.529945 1 Ce fxyy 87 -2.458425 1 Ce fxzz
97 1.310177 1 Ce fxzz 95 -1.167104 1 Ce fxyy
67 0.854208 1 Ce fxzz 65 -0.843916 1 Ce fxyy
77 0.754642 1 Ce fxzz 75 -0.740203 1 Ce fxyy
126 -0.280729 2 N s 143 0.162634 2 N dyy
Vector 88 Occ=0.000000D+00 E= 1.830152D+00
MO Center= -2.5D-01, 1.8D-06, 1.9D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.990302 1 Ce fxyz 96 -2.473725 1 Ce fxyz
66 -1.701054 1 Ce fxyz 76 -1.501012 1 Ce fxyz
144 0.162151 2 N dyz
Vector 89 Occ=0.000000D+00 E= 1.839299D+00
MO Center= 1.3D+00, 2.4D-06, 4.1D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.294260 2 N s 9 3.375608 1 Ce s
145 -2.466766 2 N dzz 143 -2.449167 2 N dyy
102 -2.429050 1 Ce gxxxx 127 -2.321309 2 N px
122 -2.207063 2 N s 114 2.163551 1 Ce gyyzz
55 -1.592987 1 Ce dzz 56 -1.590699 1 Ce dxx
Vector 90 Occ=0.000000D+00 E= 1.906079D+00
MO Center= -2.0D-01, -3.5D-06, -7.4D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.893932 1 Ce fxxy 93 -2.341523 1 Ce fxxy
88 -1.119964 1 Ce fyyy 90 -1.096456 1 Ce fyzz
63 -1.021681 1 Ce fxxy 73 -0.941747 1 Ce fxxy
103 -0.851888 1 Ce gxxxy 24 0.682524 1 Ce py
141 -0.599288 2 N dxy 57 -0.373898 1 Ce dxy
Vector 91 Occ=0.000000D+00 E= 1.913630D+00
MO Center= -2.0D-01, -5.4D-07, -3.0D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.904924 1 Ce fxxz 94 -2.321047 1 Ce fxxz
91 -1.128966 1 Ce fzzz 64 -1.024863 1 Ce fxxz
89 -1.005182 1 Ce fyyz 74 -0.946047 1 Ce fxxz
104 -0.848418 1 Ce gxxxz 25 0.661320 1 Ce pz
142 -0.602763 2 N dxz 109 0.380834 1 Ce gxyyz
Vector 92 Occ=0.000000D+00 E= 2.036145D+00
MO Center= -1.7D-01, 2.5D-06, 8.0D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.964795 1 Ce px 126 -4.534931 2 N s
95 -4.504825 1 Ce fxyy 97 -4.513357 1 Ce fxzz
56 2.324223 1 Ce dxx 23 -2.106131 1 Ce px
87 1.869642 1 Ce fxzz 85 1.856390 1 Ce fxyy
127 1.487575 2 N px 82 -1.471771 1 Ce fxxx
Vector 93 Occ=0.000000D+00 E= 2.070579D+00
MO Center= 1.7D+00, 4.8D-07, 3.2D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.319415 2 N s 26 3.369020 1 Ce px
140 -2.611092 2 N dxx 130 -2.114510 2 N s
95 -2.076867 1 Ce fxyy 97 -2.074222 1 Ce fxzz
143 -1.898113 2 N dyy 145 -1.902244 2 N dzz
105 -1.857559 1 Ce gxxyy 107 -1.858040 1 Ce gxxzz
Vector 94 Occ=0.000000D+00 E= 2.323448D+00
MO Center= 2.8D-01, 4.2D-07, 1.4D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -3.788550 1 Ce gxxxx 8 3.468236 1 Ce s
105 -3.213810 1 Ce gxxyy 107 -3.200769 1 Ce gxxzz
50 3.159773 1 Ce dxx 114 -2.942040 1 Ce gyyzz
92 -2.392239 1 Ce fxxx 126 2.031021 2 N s
127 -2.027270 2 N px 9 -2.006277 1 Ce s
Vector 95 Occ=0.000000D+00 E= 3.608544D+00
MO Center= -2.6D-01, -2.1D-06, -1.4D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.334433 1 Ce dyy 55 -6.112223 1 Ce dzz
107 3.791753 1 Ce gxxzz 112 -3.773946 1 Ce gyyyy
116 3.646321 1 Ce gzzzz 105 -3.616531 1 Ce gxxyy
47 -3.343919 1 Ce dyy 49 3.241134 1 Ce dzz
41 0.908857 1 Ce dyy 43 -0.875237 1 Ce dzz
Vector 96 Occ=0.000000D+00 E= 3.612993D+00
MO Center= -2.6D-01, -2.5D-06, -2.7D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.453723 1 Ce dyz 106 -7.412644 1 Ce gxxyz
113 -7.424337 1 Ce gyyyz 115 -7.422693 1 Ce gyzzz
48 -6.590903 1 Ce dyz 42 1.786491 1 Ce dyz
60 0.793715 1 Ce dyz 36 0.606074 1 Ce dyz
Vector 97 Occ=0.000000D+00 E= 3.663431D+00
MO Center= -3.1D-01, 7.7D-06, -2.3D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.568461 1 Ce dxz 104 -7.663591 1 Ce gxxxz
109 -7.526879 1 Ce gxyyz 111 -7.526124 1 Ce gxzzz
46 -6.570443 1 Ce dxz 25 3.222490 1 Ce pz
89 -2.366883 1 Ce fyyz 91 -2.367408 1 Ce fzzz
84 -2.332195 1 Ce fxxz 28 2.055597 1 Ce pz
Vector 98 Occ=0.000000D+00 E= 3.663700D+00
MO Center= -3.2D-01, -2.7D-05, 1.3D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.468562 1 Ce dxy 103 -7.602097 1 Ce gxxxy
108 -7.467729 1 Ce gxyyy 110 -7.466580 1 Ce gxyzz
45 -6.521665 1 Ce dxy 24 3.958578 1 Ce py
88 -2.908013 1 Ce fyyy 90 -2.906115 1 Ce fyzz
83 -2.875244 1 Ce fxxy 27 2.492042 1 Ce py
Vector 99 Occ=0.000000D+00 E= 3.670443D+00
MO Center= 8.6D-01, 1.7D-05, 2.3D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.337358 1 Ce px 26 9.134504 1 Ce px
82 -8.789233 1 Ce fxxx 85 -8.768440 1 Ce fxyy
87 -8.769621 1 Ce fxzz 95 -5.856081 1 Ce fxyy
97 -5.855724 1 Ce fxzz 92 -5.384783 1 Ce fxxx
20 5.113153 1 Ce px 50 -3.560332 1 Ce dxx
Vector 100 Occ=0.000000D+00 E= 3.699144D+00
MO Center= 1.8D+00, 9.0D-07, 5.7D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 7.418332 1 Ce py 83 -5.381071 1 Ce fxxy
88 -5.402174 1 Ce fyyy 90 -5.402299 1 Ce fyzz
27 3.961117 1 Ce py 21 3.175680 1 Ce py
93 -3.026325 1 Ce fxxy 98 -2.829391 1 Ce fyyy
100 -2.829135 1 Ce fyzz 18 -1.950579 1 Ce py
Vector 101 Occ=0.000000D+00 E= 3.712745D+00
MO Center= 1.1D+00, 1.4D-06, 9.8D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 12.659593 1 Ce pz 84 -9.269068 1 Ce fxxz
89 -9.281333 1 Ce fyyz 91 -9.282258 1 Ce fzzz
28 7.264934 1 Ce pz 22 5.399790 1 Ce pz
94 -5.269438 1 Ce fxxz 99 -5.112292 1 Ce fyyz
101 -5.111670 1 Ce fzzz 19 -3.347206 1 Ce pz
Vector 102 Occ=0.000000D+00 E= 3.719699D+00
MO Center= 2.0D-01, 2.6D-06, 2.2D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 17.270986 1 Ce py 83 -12.794980 1 Ce fxxy
88 -12.773818 1 Ce fyyy 90 -12.773881 1 Ce fyzz
27 10.779900 1 Ce py 98 -7.460982 1 Ce fyyy
100 -7.460450 1 Ce fyzz 21 7.335818 1 Ce py
93 -7.362996 1 Ce fxxy 18 -4.599124 1 Ce py
Vector 103 Occ=0.000000D+00 E= 3.728107D+00
MO Center= 8.7D-01, 1.4D-06, 9.9D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.078888 1 Ce pz 84 -10.466342 1 Ce fxxz
89 -10.438470 1 Ce fyyz 91 -10.439449 1 Ce fzzz
28 8.995762 1 Ce pz 99 -6.199065 1 Ce fyyz
101 -6.198460 1 Ce fzzz 94 -6.044901 1 Ce fxxz
22 5.972879 1 Ce pz 19 -3.756386 1 Ce pz
Vector 104 Occ=0.000000D+00 E= 3.835510D+00
MO Center= -4.9D-01, 2.2D-06, 4.2D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 13.762815 1 Ce px 26 13.173260 1 Ce px
85 -10.838311 1 Ce fxyy 87 -10.839807 1 Ce fxzz
82 -10.771860 1 Ce fxxx 92 -8.511242 1 Ce fxxx
95 -8.146469 1 Ce fxyy 97 -8.145999 1 Ce fxzz
20 5.639593 1 Ce px 50 5.458338 1 Ce dxx
Vector 105 Occ=0.000000D+00 E= 4.068436D+00
MO Center= 1.2D+00, 2.3D-07, 3.0D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.079381 1 Ce px 50 -5.392890 1 Ce dxx
82 -4.658121 1 Ce fxxx 85 -4.250204 1 Ce fxyy
87 -4.250855 1 Ce fxzz 102 4.051699 1 Ce gxxxx
20 2.828350 1 Ce px 44 2.538667 1 Ce dxx
114 -2.515089 1 Ce gyyzz 26 2.412894 1 Ce px
Vector 106 Occ=0.000000D+00 E= 4.649915D+00
MO Center= 2.2D+00, -1.0D-07, 9.7D-08, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.951629 2 N dyz 144 -0.924852 2 N dyz
106 0.250330 1 Ce gxxyz 96 0.223542 1 Ce fxyz
Vector 107 Occ=0.000000D+00 E= 4.651514D+00
MO Center= 2.2D+00, -9.0D-08, 7.4D-08, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.991846 2 N dyy 139 -0.959323 2 N dzz
143 -0.476639 2 N dyy 145 0.447938 2 N dzz
Vector 108 Occ=0.000000D+00 E= 4.796683D+00
MO Center= 2.1D+00, -3.8D-08, 5.4D-08, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.987486 2 N dxy 141 -1.185020 2 N dxy
103 -0.882565 1 Ce gxxxy 51 0.656392 1 Ce dxy
93 -0.426484 1 Ce fxxy 27 -0.355772 1 Ce py
83 0.251108 1 Ce fxxy 45 -0.246126 1 Ce dxy
98 0.241726 1 Ce fyyy 100 0.241701 1 Ce fyzz
Vector 109 Occ=0.000000D+00 E= 4.816186D+00
MO Center= 2.1D+00, 8.4D-08, 2.0D-07, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.987499 2 N dxz 142 -1.184253 2 N dxz
104 -0.878304 1 Ce gxxxz 52 0.651078 1 Ce dxz
94 -0.425134 1 Ce fxxz 28 -0.355465 1 Ce pz
84 0.249815 1 Ce fxxz 46 -0.243499 1 Ce dxz
99 0.241186 1 Ce fyyz 101 0.241478 1 Ce fzzz
Vector 110 Occ=0.000000D+00 E= 5.097834D+00
MO Center= 2.1D+00, 8.8D-08, 1.2D-07, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.889437 2 N s 26 -2.215854 1 Ce px
102 -1.602898 1 Ce gxxxx 127 -1.573120 2 N px
95 1.255216 1 Ce fxyy 97 1.259925 1 Ce fxzz
134 -1.209472 2 N dxx 50 1.102658 1 Ce dxx
56 -1.100410 1 Ce dxx 145 -0.979327 2 N dzz
Vector 111 Occ=0.000000D+00 E= 6.198645D+00
MO Center= -2.6D-01, 2.2D-07, -1.0D-07, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.603033 1 Ce fyzz 70 -2.330938 1 Ce fyzz
90 -2.275365 1 Ce fyzz 78 -1.178411 1 Ce fyyy
68 0.753940 1 Ce fyyy 88 0.694867 1 Ce fyyy
100 0.683616 1 Ce fyzz 98 -0.232316 1 Ce fyyy
Vector 112 Occ=0.000000D+00 E= 6.210900D+00
MO Center= -2.6D-01, -2.1D-07, 2.0D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.652612 1 Ce fyyz 69 -2.362710 1 Ce fyyz
89 -2.277733 1 Ce fyyz 81 -1.107772 1 Ce fzzz
71 0.714426 1 Ce fzzz 99 0.706011 1 Ce fyyz
91 0.676833 1 Ce fzzz 74 -0.344562 1 Ce fxxz
64 0.217624 1 Ce fxxz 84 0.213659 1 Ce fxxz
Vector 113 Occ=0.000000D+00 E= 6.213299D+00
MO Center= -2.6D-01, 3.6D-07, -2.0D-05, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -2.952159 1 Ce fxzz 75 2.907636 1 Ce fxyy
67 1.899209 1 Ce fxzz 65 -1.881347 1 Ce fxyy
85 -1.831382 1 Ce fxyy 87 1.821761 1 Ce fxzz
97 -0.591127 1 Ce fxzz 95 0.551748 1 Ce fxyy
Vector 114 Occ=0.000000D+00 E= 6.222334D+00
MO Center= -2.6D-01, 8.4D-07, 9.5D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.859370 1 Ce fxyz 66 -3.781403 1 Ce fxyz
86 -3.650666 1 Ce fxyz 96 1.141762 1 Ce fxyz
Vector 115 Occ=0.000000D+00 E= 6.248039D+00
MO Center= -2.6D-01, -9.6D-07, -6.4D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.733600 1 Ce fxxy 83 -2.415883 1 Ce fxxy
63 -2.385177 1 Ce fxxy 78 -0.971928 1 Ce fyyy
93 0.848325 1 Ce fxxy 80 -0.836346 1 Ce fyzz
68 0.618219 1 Ce fyyy 88 0.613423 1 Ce fyyy
90 0.530007 1 Ce fyzz 70 0.526269 1 Ce fyzz
Vector 116 Occ=0.000000D+00 E= 6.257024D+00
MO Center= -2.6D-01, -3.9D-07, 3.9D-07, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.732581 1 Ce fxxz 64 -2.377804 1 Ce fxxz
84 -2.363172 1 Ce fxxz 81 -1.027972 1 Ce fzzz
94 0.860355 1 Ce fxxz 91 0.698825 1 Ce fzzz
71 0.665558 1 Ce fzzz 79 -0.591491 1 Ce fyyz
89 0.428463 1 Ce fyyz 69 0.383109 1 Ce fyyz
Vector 117 Occ=0.000000D+00 E= 6.346748D+00
MO Center= -2.6D-01, 1.2D-06, 3.6D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.290347 1 Ce px 75 -2.277234 1 Ce fxyy
77 -2.237641 1 Ce fxzz 85 1.705723 1 Ce fxyy
87 1.681955 1 Ce fxzz 95 -1.645571 1 Ce fxyy
97 -1.638127 1 Ce fxzz 72 1.614655 1 Ce fxxx
65 1.469729 1 Ce fxyy 67 1.443107 1 Ce fxzz
Vector 118 Occ=0.000000D+00 E= 7.145986D+00
MO Center= -2.6D-01, -1.3D-06, -9.7D-06, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.325860 1 Ce gxxyy 107 -3.322664 1 Ce gxxzz
8 3.133452 1 Ce s 44 -3.103698 1 Ce dxx
114 -3.003439 1 Ce gyyzz 47 -2.908141 1 Ce dyy
49 -2.902922 1 Ce dzz 50 2.729368 1 Ce dxx
5 2.479314 1 Ce s 4 -2.377765 1 Ce s
Vector 119 Occ=0.000000D+00 E= 7.850153D+00
MO Center= -2.6D-01, 1.2D-06, -1.0D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.735369 1 Ce py 24 17.824478 1 Ce py
83 -16.054328 1 Ce fxxy 88 -16.054383 1 Ce fyyy
90 -16.051079 1 Ce fyzz 18 -12.134917 1 Ce py
27 7.810271 1 Ce py 73 -6.686228 1 Ce fxxy
78 -6.688695 1 Ce fyyy 80 -6.692689 1 Ce fyzz
Vector 120 Occ=0.000000D+00 E= 7.855652D+00
MO Center= -2.6D-01, -1.8D-07, 1.0D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.733643 1 Ce pz 25 17.822413 1 Ce pz
84 -16.056898 1 Ce fxxz 89 -16.050122 1 Ce fyyz
91 -16.051189 1 Ce fzzz 19 -12.135719 1 Ce pz
28 7.808361 1 Ce pz 74 -6.679540 1 Ce fxxz
79 -6.690592 1 Ce fyyz 81 -6.689078 1 Ce fzzz
Vector 121 Occ=0.000000D+00 E= 7.939673D+00
MO Center= -2.4D-01, 9.4D-08, -1.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.985054 1 Ce px 23 18.008221 1 Ce px
82 -16.666685 1 Ce fxxx 85 -16.571517 1 Ce fxyy
87 -16.574591 1 Ce fxzz 17 -12.445752 1 Ce px
26 10.353218 1 Ce px 95 -6.909720 1 Ce fxyy
97 -6.908749 1 Ce fxzz 75 -6.778360 1 Ce fxyy
Vector 122 Occ=0.000000D+00 E= 1.032638D+01
MO Center= -2.6D-01, 8.2D-10, 1.5D-06, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.423929 1 Ce dyy 55 -4.269118 1 Ce dzz
47 -3.748099 1 Ce dyy 49 3.635985 1 Ce dzz
41 3.586985 1 Ce dyy 43 -3.477206 1 Ce dzz
107 2.463375 1 Ce gxxzz 112 -2.453701 1 Ce gyyyy
105 -2.359300 1 Ce gxxyy 116 2.370384 1 Ce gzzzz
Vector 123 Occ=0.000000D+00 E= 1.033344D+01
MO Center= -2.6D-01, 1.9D-07, 1.7D-06, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.694231 1 Ce dyz 48 -7.386075 1 Ce dyz
42 7.066766 1 Ce dyz 106 -4.822931 1 Ce gxxyz
113 -4.824598 1 Ce gyyyz 115 -4.824776 1 Ce gyzzz
36 -3.495361 1 Ce dyz 60 0.413398 1 Ce dyz
Vector 124 Occ=0.000000D+00 E= 1.036650D+01
MO Center= -2.6D-01, -3.9D-08, 7.5D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.931960 1 Ce dxz 46 -7.491499 1 Ce dxz
40 7.104022 1 Ce dxz 104 -5.040414 1 Ce gxxxz
109 -4.982491 1 Ce gxyyz 111 -4.982380 1 Ce gxzzz
34 -3.500332 1 Ce dxz 58 0.499641 1 Ce dxz
Vector 125 Occ=0.000000D+00 E= 1.037140D+01
MO Center= -2.6D-01, 4.0D-07, -1.3D-07, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.928563 1 Ce dxy 45 -7.489795 1 Ce dxy
39 7.103653 1 Ce dxy 103 -5.038473 1 Ce gxxxy
108 -4.980427 1 Ce gxyyy 110 -4.980316 1 Ce gxyzz
33 -3.500339 1 Ce dxy 57 0.499495 1 Ce dxy
Vector 126 Occ=0.000000D+00 E= 1.051446D+01
MO Center= -2.6D-01, 2.4D-08, 9.7D-07, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.923208 1 Ce dxx 44 -4.783990 1 Ce dxx
38 4.237382 1 Ce dxx 102 -3.709585 1 Ce gxxxx
114 3.108002 1 Ce gyyzz 55 -2.985109 1 Ce dzz
53 -2.746576 1 Ce dyy 49 2.233815 1 Ce dzz
43 -2.153433 1 Ce dzz 32 -2.072025 1 Ce dxx
Vector 127 Occ=0.000000D+00 E= 1.255139D+01
MO Center= 2.2D+00, 5.5D-10, 2.2D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.263768 2 N s 126 4.890857 2 N s
134 -3.192555 2 N dxx 137 -3.202535 2 N dyy
139 -3.204742 2 N dzz 140 -2.301032 2 N dxx
143 -2.280209 2 N dyy 145 -2.279164 2 N dzz
118 -1.854421 2 N s 130 -1.088622 2 N s
Vector 128 Occ=0.000000D+00 E= 1.680389D+01
MO Center= -2.6D-01, -8.5D-09, 1.6D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.510490 1 Ce py 73 -16.233584 1 Ce fxxy
78 -16.232257 1 Ce fyyy 80 -16.232921 1 Ce fyzz
24 12.387178 1 Ce py 83 -12.305114 1 Ce fxxy
88 -12.306470 1 Ce fyyy 90 -12.306100 1 Ce fyzz
18 9.949175 1 Ce py 15 8.607722 1 Ce py
Vector 129 Occ=0.000000D+00 E= 1.680827D+01
MO Center= -2.6D-01, 1.2D-10, 1.7D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.511902 1 Ce pz 74 -16.233220 1 Ce fxxz
79 -16.232886 1 Ce fyyz 81 -16.232853 1 Ce fzzz
25 12.387433 1 Ce pz 84 -12.305776 1 Ce fxxz
89 -12.306720 1 Ce fyyz 91 -12.306685 1 Ce fzzz
19 9.948237 1 Ce pz 16 8.607513 1 Ce pz
Vector 130 Occ=0.000000D+00 E= 1.687879D+01
MO Center= -2.6D-01, 2.9D-08, -3.0D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.964064 1 Ce px 72 -16.385414 1 Ce fxxx
75 -16.401392 1 Ce fxyy 77 -16.401090 1 Ce fxzz
82 -12.825151 1 Ce fxxx 85 -12.788010 1 Ce fxyy
87 -12.788029 1 Ce fxzz 23 12.631050 1 Ce px
17 9.716895 1 Ce px 14 8.646151 1 Ce px
Vector 131 Occ=0.000000D+00 E= 2.446453D+01
MO Center= -2.6D-01, 8.9D-09, 7.9D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.954031 1 Ce s 4 -24.648882 1 Ce s
32 -12.811703 1 Ce dxx 35 -12.786756 1 Ce dyy
37 -12.786894 1 Ce dzz 3 12.273620 1 Ce s
2 -4.667189 1 Ce s 6 4.469542 1 Ce s
7 2.735986 1 Ce s 44 -2.169696 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 4.903387D+01
MO Center= 2.2D+00, -1.0D-10, 5.0D-10, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.422218 2 N s 126 5.153542 2 N s
118 -4.295613 2 N s 117 2.605117 2 N s
137 -2.433559 2 N dyy 139 -2.433605 2 N dzz
134 -2.413884 2 N dxx 140 -2.320797 2 N dxx
143 -2.244222 2 N dyy 145 -2.244172 2 N dzz
Vector 133 Occ=0.000000D+00 E= 6.293357D+01
MO Center= -2.6D-01, 8.6D-09, 6.0D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.825426 1 Ce py 15 7.770509 1 Ce py
18 7.678641 1 Ce py 73 -7.235992 1 Ce fxxy
78 -7.236321 1 Ce fyyy 80 -7.235889 1 Ce fyzz
24 4.567784 1 Ce py 83 -4.504891 1 Ce fxxy
88 -4.504912 1 Ce fyyy 90 -4.505126 1 Ce fyzz
Vector 134 Occ=0.000000D+00 E= 6.293479D+01
MO Center= -2.6D-01, -8.4D-10, 9.7D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.826100 1 Ce pz 16 7.769974 1 Ce pz
19 7.679484 1 Ce pz 74 -7.237363 1 Ce fxxz
79 -7.236594 1 Ce fyyz 81 -7.236809 1 Ce fzzz
25 4.568041 1 Ce pz 84 -4.504816 1 Ce fxxz
89 -4.505401 1 Ce fyyz 91 -4.505292 1 Ce fzzz
Vector 135 Occ=0.000000D+00 E= 6.297692D+01
MO Center= -2.6D-01, 3.7D-09, -6.3D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.000868 1 Ce px 14 7.806208 1 Ce px
17 7.623564 1 Ce px 72 -7.309507 1 Ce fxxx
75 -7.314837 1 Ce fxyy 77 -7.315495 1 Ce fxzz
82 -4.698253 1 Ce fxxx 85 -4.684323 1 Ce fxyy
87 -4.683990 1 Ce fxzz 23 4.642538 1 Ce px
Vector 136 Occ=0.000000D+00 E= 8.701863D+01
MO Center= -2.6D-01, -9.7D-09, -7.5D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.333845 1 Ce s 4 -33.986992 1 Ce s
3 24.260102 1 Ce s 32 -12.954677 1 Ce dxx
35 -12.945703 1 Ce dyy 37 -12.945703 1 Ce dzz
2 -10.997769 1 Ce s 6 3.106895 1 Ce s
7 2.647497 1 Ce s 8 -2.269538 1 Ce s
Vector 137 Occ=0.000000D+00 E= 1.346193D+02
MO Center= -2.6D-01, 5.3D-10, 3.7D-09, r^2= 6.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 11.033991 1 Ce s 5 9.693252 1 Ce s
4 -9.315871 1 Ce s 2 -6.691969 1 Ce s
32 -2.913869 1 Ce dxx 35 -2.912368 1 Ce dyy
37 -2.912371 1 Ce dzz 1 1.210662 1 Ce s
8 -0.842189 1 Ce s 7 0.462770 1 Ce s
Vector 138 Occ=0.000000D+00 E= 1.670349D+02
MO Center= -2.6D-01, -9.2D-11, -3.3D-09, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.775284 1 Ce pz 64 25.902912 1 Ce fxxz
69 25.902840 1 Ce fyyz 71 25.902874 1 Ce fzzz
19 -21.859509 1 Ce pz 74 15.382204 1 Ce fxxz
79 15.382248 1 Ce fyyz 81 15.382225 1 Ce fzzz
22 -10.443857 1 Ce pz 84 4.038179 1 Ce fxxz
Vector 139 Occ=0.000000D+00 E= 1.670408D+02
MO Center= -2.6D-01, -2.0D-09, 6.9D-11, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.775084 1 Ce py 63 25.902782 1 Ce fxxy
68 25.902821 1 Ce fyyy 70 25.902783 1 Ce fyzz
18 -21.859681 1 Ce py 73 15.382435 1 Ce fxxy
78 15.382407 1 Ce fyyy 80 15.382431 1 Ce fyzz
21 -10.444114 1 Ce py 83 4.038306 1 Ce fxxy
Vector 140 Occ=0.000000D+00 E= 1.670807D+02
MO Center= -2.6D-01, 1.5D-09, -1.5D-09, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.769761 1 Ce px 62 25.916075 1 Ce fxxx
65 25.915122 1 Ce fxyy 67 25.915194 1 Ce fxzz
17 -21.841940 1 Ce px 72 15.436661 1 Ce fxxx
75 15.440215 1 Ce fxyy 77 15.440168 1 Ce fxzz
20 -10.555875 1 Ce px 82 4.158356 1 Ce fxxx
Vector 141 Occ=0.000000D+00 E= 2.550142D+02
MO Center= -2.6D-01, -2.2D-10, -1.1D-09, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.334446 1 Ce s 3 22.832894 1 Ce s
4 -21.730415 1 Ce s 2 -12.514953 1 Ce s
32 -7.262556 1 Ce dxx 35 -7.258012 1 Ce dyy
37 -7.258014 1 Ce dzz 8 -1.762439 1 Ce s
7 1.264097 1 Ce s 50 1.004329 1 Ce dxx
Vector 142 Occ=0.000000D+00 E= 4.642504D+02
MO Center= -2.6D-01, 5.0D-11, 4.3D-10, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.764887 1 Ce s 5 19.076372 1 Ce s
4 -18.169185 1 Ce s 2 -17.883536 1 Ce s
32 -5.685863 1 Ce dxx 35 -5.682344 1 Ce dyy
37 -5.682342 1 Ce dzz 1 1.917374 1 Ce s
8 -1.734862 1 Ce s 50 0.922793 1 Ce dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -0.492738 0.000000 0.000000 -0.118438 0.000001 0.000005
2 N 4.082686 0.000000 0.000000 0.118438 -0.000001 -0.000005
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 1.78 |
----------------------------------------
| WALL | 0.02 | 2.14 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -529.24460188 0.0D+00 0.11844 0.11844 0.00000 0.00000 198.0
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 2.42121 0.11844
Restricting large step in mode 1 eval= 3.1D-01 step=-3.8D-01 new=-3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.90D-08 1.44D-06 9.81D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -529.2774005555 4.07D-01 2.11D-01 184.1
2 -529.2785905068 3.60D-01 1.71D-01 189.6
3 -529.2823821524 1.35D-01 5.39D-02 192.4
4 -529.2828312315 1.01D-02 4.07D-03 198.0
5 -529.2828965588 1.46D-03 6.75D-04 211.5
6 -529.2828967670 4.72D-05 1.70D-05 221.7
Total DFT energy = -529.282896767020
One electron energy = -976.540937363743
Coulomb energy = 425.933734690941
Exchange-Corr. energy = -27.793635726186
Nuclear repulsion energy = 49.117941631968
Numeric. integr. density = 35.999995740453
Total iterative time = 38.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.455539D+01
MO Center= 2.1D+00, 3.7D-09, -1.8D-09, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559112 2 N s 118 0.460237 2 N s
Vector 2 Occ=2.000000D+00 E=-1.138112D+01
MO Center= -1.8D-01, 3.0D-08, 3.4D-07, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.080600 1 Ce s 4 1.011680 1 Ce s
3 -0.581049 1 Ce s 2 0.207591 1 Ce s
6 -0.204171 1 Ce s
Vector 3 Occ=2.000000D+00 E=-8.320859D+00
MO Center= -1.8D-01, -3.2D-08, 1.2D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.639693 1 Ce py 12 0.318498 1 Ce py
Vector 4 Occ=2.000000D+00 E=-8.320290D+00
MO Center= -1.8D-01, 1.6D-08, -1.8D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.639887 1 Ce pz 13 0.318559 1 Ce pz
Vector 5 Occ=2.000000D+00 E=-8.305888D+00
MO Center= -1.8D-01, 6.3D-09, -1.9D-08, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.639497 1 Ce px 11 0.318489 1 Ce px
Vector 6 Occ=2.000000D+00 E=-4.487463D+00
MO Center= -1.8D-01, -3.0D-09, -1.2D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.517996 1 Ce dyy 37 -0.450222 1 Ce dzz
41 0.362391 1 Ce dyy 43 -0.314647 1 Ce dzz
Vector 7 Occ=2.000000D+00 E=-4.484503D+00
MO Center= -1.8D-01, -4.3D-08, -2.2D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.975214 1 Ce dyz 42 0.680895 1 Ce dyz
48 0.254750 1 Ce dyz
Vector 8 Occ=2.000000D+00 E=-4.478413D+00
MO Center= -1.8D-01, 2.1D-08, 4.2D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.975856 1 Ce dxz 40 0.683021 1 Ce dxz
46 0.251468 1 Ce dxz
Vector 9 Occ=2.000000D+00 E=-4.475978D+00
MO Center= -1.8D-01, -6.9D-08, -1.4D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.975385 1 Ce dxy 39 0.681695 1 Ce dxy
45 0.254122 1 Ce dxy
Vector 10 Occ=2.000000D+00 E=-4.472451D+00
MO Center= -1.8D-01, 2.3D-08, -2.6D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.559283 1 Ce dxx 38 0.391122 1 Ce dxx
37 -0.338537 1 Ce dzz 43 -0.236049 1 Ce dzz
35 -0.221053 1 Ce dyy 41 -0.154512 1 Ce dyy
Vector 11 Occ=2.000000D+00 E=-1.809365D+00
MO Center= -2.2D-01, -7.9D-07, -7.2D-06, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.753950 1 Ce s 4 -0.555920 1 Ce s
8 -0.357410 1 Ce s 3 0.285503 1 Ce s
47 -0.201229 1 Ce dyy 49 -0.200425 1 Ce dzz
44 -0.196026 1 Ce dxx 53 -0.165903 1 Ce dyy
55 -0.161668 1 Ce dzz
Vector 12 Occ=2.000000D+00 E=-1.109458D+00
MO Center= -2.1D-01, -4.3D-07, -4.6D-06, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.609228 1 Ce py 21 0.488624 1 Ce py
15 0.395424 1 Ce py 12 0.154888 1 Ce py
Vector 13 Occ=2.000000D+00 E=-1.105268D+00
MO Center= -2.1D-01, -4.5D-07, 3.4D-08, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.609142 1 Ce pz 22 0.488698 1 Ce pz
16 0.395553 1 Ce pz 13 0.154910 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.097617D+00
MO Center= -4.9D-02, -6.5D-08, -3.1D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.597344 1 Ce px 20 0.466044 1 Ce px
14 0.377065 1 Ce px
Vector 15 Occ=2.000000D+00 E=-8.174016D-01
MO Center= 1.8D+00, -1.2D-07, -2.3D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.577557 2 N s 126 0.386158 2 N s
118 -0.191101 2 N s 23 -0.188212 1 Ce px
20 -0.154289 1 Ce px
Vector 16 Occ=2.000000D+00 E=-3.993432D-01
MO Center= 1.5D+00, -2.4D-05, -3.2D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.362785 2 N px 127 0.322508 2 N px
50 -0.291922 1 Ce dxx 119 0.242008 2 N px
56 -0.225142 1 Ce dxx 53 0.182289 1 Ce dyy
55 0.165560 1 Ce dzz 130 0.151804 2 N s
Vector 17 Occ=2.000000D+00 E=-3.962558D-01
MO Center= 7.5D-01, 2.5D-05, 6.1D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.772136 1 Ce fxxy 70 -0.711842 1 Ce fyzz
73 0.532555 1 Ce fxxy 80 -0.490821 1 Ce fyzz
83 0.440404 1 Ce fxxy 90 -0.417902 1 Ce fyzz
51 0.258141 1 Ce dxy 100 -0.243005 1 Ce fyzz
124 0.242050 2 N py 128 0.230478 2 N py
Vector 18 Occ=2.000000D+00 E=-3.912631D-01
MO Center= 1.5D+00, 4.1D-08, -1.8D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.437045 1 Ce dxz 58 0.358833 1 Ce dxz
125 0.345140 2 N pz 129 0.329006 2 N pz
121 0.230780 2 N pz 64 0.197398 1 Ce fxxz
Vector 19 Occ=0.000000D+00 E=-3.167919D-01
MO Center= 4.2D-01, -3.3D-06, -4.7D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.778610 1 Ce fyzz 63 -0.629948 1 Ce fxxy
80 0.535284 1 Ce fyzz 51 0.457815 1 Ce dxy
90 0.453071 1 Ce fyzz 73 -0.430576 1 Ce fxxy
57 0.379426 1 Ce dxy 83 -0.362491 1 Ce fxxy
124 0.225320 2 N py 128 0.216306 2 N py
Vector 20 Occ=0.000000D+00 E=-2.766406D-01
MO Center= -4.2D-01, 9.8D-06, -1.3D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.716981 1 Ce fxyy 67 -0.652970 1 Ce fxzz
75 0.499272 1 Ce fxyy 77 -0.454882 1 Ce fxzz
85 0.436280 1 Ce fxyy 87 -0.397937 1 Ce fxzz
53 -0.379364 1 Ce dyy 55 0.356261 1 Ce dzz
59 -0.345557 1 Ce dyy 97 -0.291815 1 Ce fxzz
Vector 21 Occ=0.000000D+00 E=-2.732054D-01
MO Center= -4.2D-01, 4.4D-05, -4.0D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.209109 1 Ce fxyz 76 0.842317 1 Ce fxyz
54 -0.832242 1 Ce dyz 86 0.745077 1 Ce fxyz
60 -0.683258 1 Ce dyz 96 0.532172 1 Ce fxyz
36 0.239941 1 Ce dyz 48 -0.178997 1 Ce dyz
42 0.158226 1 Ce dyz
Vector 22 Occ=0.000000D+00 E=-2.730964D-01
MO Center= -2.9D-01, -3.2D-05, 3.9D-03, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.748983 1 Ce fyzz 63 0.739149 1 Ce fxxy
80 0.521604 1 Ce fyzz 73 0.514534 1 Ce fxxy
68 -0.494340 1 Ce fyyy 90 0.447446 1 Ce fyzz
83 0.443701 1 Ce fxxy 78 -0.343419 1 Ce fyyy
51 -0.321143 1 Ce dxy 88 -0.302622 1 Ce fyyy
Vector 23 Occ=0.000000D+00 E=-2.714195D-01
MO Center= -4.0D-01, -1.7D-05, -2.4D-03, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.986089 1 Ce fxxz 69 -0.820417 1 Ce fyyz
74 0.683873 1 Ce fxxz 84 0.587204 1 Ce fxxz
79 -0.573014 1 Ce fyyz 89 -0.503360 1 Ce fyyz
52 -0.448640 1 Ce dxz 58 -0.381336 1 Ce dxz
99 -0.341447 1 Ce fyyz 94 0.326734 1 Ce fxxz
Vector 24 Occ=0.000000D+00 E=-2.713297D-01
MO Center= -5.3D-01, -7.7D-06, 2.4D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.548840 1 Ce s 26 -0.488792 1 Ce px
67 -0.472110 1 Ce fxzz 77 -0.323142 1 Ce fxzz
50 -0.309110 1 Ce dxx 87 -0.262032 1 Ce fxzz
92 0.257313 1 Ce fxxx 61 0.237819 1 Ce dzz
5 0.207645 1 Ce s 8 -0.179372 1 Ce s
Vector 25 Occ=0.000000D+00 E=-2.632506D-01
MO Center= -2.4D-01, 1.6D-06, 9.3D-05, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.969501 1 Ce fyyz 79 0.674512 1 Ce fyyz
89 0.582260 1 Ce fyyz 64 0.488159 1 Ce fxxz
71 -0.484520 1 Ce fzzz 74 0.339115 1 Ce fxxz
81 -0.337870 1 Ce fzzz 91 -0.299041 1 Ce fzzz
84 0.293348 1 Ce fxxz 99 0.288821 1 Ce fyyz
Vector 26 Occ=0.000000D+00 E=-2.596636D-01
MO Center= -6.1D-01, -2.2D-05, -6.4D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.695245 1 Ce fxzz 65 0.571875 1 Ce fxyy
77 0.482915 1 Ce fxzz 87 0.432746 1 Ce fxzz
62 -0.427203 1 Ce fxxx 75 0.397706 1 Ce fxyy
9 0.381516 1 Ce s 85 0.364899 1 Ce fxyy
97 0.308439 1 Ce fxzz 72 -0.296720 1 Ce fxxx
Vector 27 Occ=0.000000D+00 E=-2.483325D-01
MO Center= 4.6D-03, 5.8D-06, -2.4D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.804672 1 Ce fxyy 67 -0.614520 1 Ce fxzz
75 0.561146 1 Ce fxyy 85 0.473453 1 Ce fxyy
77 -0.427821 1 Ce fxzz 55 -0.379805 1 Ce dzz
87 -0.356993 1 Ce fxzz 61 -0.350357 1 Ce dzz
53 0.343393 1 Ce dyy 59 0.308089 1 Ce dyy
Vector 28 Occ=0.000000D+00 E=-2.412608D-01
MO Center= 1.2D-02, 9.0D-06, 1.1D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.617217 1 Ce fxyz 76 1.126590 1 Ce fxyz
86 0.954200 1 Ce fxyz 54 0.618283 1 Ce dyz
60 0.582159 1 Ce dyz 96 0.467250 1 Ce fxyz
36 -0.175580 1 Ce dyz
Vector 29 Occ=0.000000D+00 E=-2.089486D-01
MO Center= -6.9D-02, 1.1D-06, -3.6D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.835375 1 Ce py 57 -0.746800 1 Ce dxy
51 -0.694797 1 Ce dxy 24 -0.407552 1 Ce py
63 -0.372408 1 Ce fxxy 100 -0.372123 1 Ce fyzz
30 0.316656 1 Ce py 93 -0.295937 1 Ce fxxy
98 -0.283854 1 Ce fyyy 73 -0.261082 1 Ce fxxy
Vector 30 Occ=0.000000D+00 E=-2.070034D-01
MO Center= -5.3D-02, -2.7D-06, 6.9D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.806790 1 Ce pz 58 -0.702285 1 Ce dxz
52 -0.643109 1 Ce dxz 64 -0.600687 1 Ce fxxz
74 -0.420566 1 Ce fxxz 25 -0.391365 1 Ce pz
94 -0.374006 1 Ce fxxz 84 -0.355080 1 Ce fxxz
31 0.314574 1 Ce pz 99 -0.293791 1 Ce fyyz
Vector 31 Occ=0.000000D+00 E=-1.815930D-01
MO Center= -6.3D-01, -5.2D-08, -1.5D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.915642 1 Ce px 29 0.700829 1 Ce px
23 -0.517490 1 Ce px 130 -0.435088 2 N s
56 -0.407652 1 Ce dxx 92 -0.394509 1 Ce fxxx
126 0.363360 2 N s 9 0.357038 1 Ce s
65 0.315334 1 Ce fxyy 97 -0.297648 1 Ce fxzz
Vector 32 Occ=0.000000D+00 E=-1.407930D-01
MO Center= 1.4D-01, 1.4D-06, -8.0D-06, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875727 1 Ce py 27 0.794396 1 Ce py
51 0.503576 1 Ce dxy 24 -0.451055 1 Ce py
57 0.386387 1 Ce dxy 93 -0.375015 1 Ce fxxy
98 -0.267833 1 Ce fyyy 100 -0.247429 1 Ce fyzz
128 -0.212081 2 N py 132 -0.211697 2 N py
Vector 33 Occ=0.000000D+00 E=-1.394429D-01
MO Center= 1.1D-01, 4.5D-07, 7.6D-06, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.885848 1 Ce pz 28 0.755404 1 Ce pz
52 0.493537 1 Ce dxz 25 -0.437586 1 Ce pz
58 0.369169 1 Ce dxz 94 -0.330588 1 Ce fxxz
101 -0.260466 1 Ce fzzz 99 -0.247808 1 Ce fyyz
64 0.243793 1 Ce fxxz 133 -0.208828 2 N pz
Vector 34 Occ=0.000000D+00 E=-8.105729D-02
MO Center= 8.6D-01, 2.9D-06, -1.2D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.880596 1 Ce s 10 -2.319489 1 Ce s
29 -0.622571 1 Ce px 56 -0.608190 1 Ce dxx
26 -0.515545 1 Ce px 130 0.406958 2 N s
50 -0.318841 1 Ce dxx 59 -0.291184 1 Ce dyy
61 -0.281686 1 Ce dzz 8 -0.275840 1 Ce s
Vector 35 Occ=0.000000D+00 E=-6.490850D-02
MO Center= -1.3D+00, -1.1D-06, -1.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.458680 1 Ce s 29 1.529831 1 Ce px
10 -1.476713 1 Ce s 130 -1.471265 2 N s
61 -0.750985 1 Ce dzz 59 -0.741776 1 Ce dyy
131 0.675048 2 N px 26 -0.443849 1 Ce px
8 -0.348358 1 Ce s 53 -0.322468 1 Ce dyy
Vector 36 Occ=0.000000D+00 E= 3.510693D-02
MO Center= 1.2D+00, -2.3D-06, -5.4D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.786569 1 Ce py 93 -3.195157 1 Ce fxxy
98 -3.144390 1 Ce fyyy 100 -3.147754 1 Ce fyzz
24 -2.074940 1 Ce py 132 -0.829705 2 N py
30 -0.824389 1 Ce py 88 -0.421427 1 Ce fyyy
83 -0.418381 1 Ce fxxy 90 -0.412184 1 Ce fyzz
Vector 37 Occ=0.000000D+00 E= 3.702524D-02
MO Center= 1.2D+00, -5.5D-08, 1.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 7.781989 1 Ce pz 94 -3.187495 1 Ce fxxz
99 -3.143751 1 Ce fyyz 101 -3.154445 1 Ce fzzz
25 -2.066156 1 Ce pz 133 -0.836556 2 N pz
31 -0.813165 1 Ce pz 89 -0.423446 1 Ce fyyz
91 -0.421960 1 Ce fzzz 84 -0.418791 1 Ce fxxz
Vector 38 Occ=0.000000D+00 E= 3.885442D-02
MO Center= 1.0D+00, -3.0D-04, -6.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.723388 1 Ce s 130 -4.577903 2 N s
126 3.218870 2 N s 29 1.845748 1 Ce px
26 -1.381924 1 Ce px 56 -0.893650 1 Ce dxx
61 -0.885824 1 Ce dzz 59 -0.877352 1 Ce dyy
131 0.616704 2 N px 23 0.586458 1 Ce px
Vector 39 Occ=0.000000D+00 E= 3.929949D-02
MO Center= 6.2D-01, 3.1D-04, 1.5D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.349724 1 Ce py 93 -2.195613 1 Ce fxxy
100 -2.139738 1 Ce fyzz 98 -2.127978 1 Ce fyyy
24 -1.516279 1 Ce py 30 -1.372194 1 Ce py
132 1.287476 2 N py 128 -0.489622 2 N py
88 -0.270754 1 Ce fyyy 90 -0.269262 1 Ce fyzz
Vector 40 Occ=0.000000D+00 E= 4.102072D-02
MO Center= 6.0D-01, -5.8D-06, 6.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 5.435496 1 Ce pz 94 -2.225717 1 Ce fxxz
99 -2.162136 1 Ce fyyz 101 -2.170245 1 Ce fzzz
25 -1.540219 1 Ce pz 31 -1.374579 1 Ce pz
133 1.280789 2 N pz 129 -0.486897 2 N pz
89 -0.275825 1 Ce fyyz 91 -0.273799 1 Ce fzzz
Vector 41 Occ=0.000000D+00 E= 5.294665D-02
MO Center= 2.0D+00, 1.3D-07, -3.7D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.478185 1 Ce s 61 -2.490403 1 Ce dzz
59 -2.475514 1 Ce dyy 56 -2.403932 1 Ce dxx
10 -1.912010 1 Ce s 130 1.812518 2 N s
131 -1.696767 2 N px 126 -1.076584 2 N s
8 -0.877525 1 Ce s 29 -0.645602 1 Ce px
Vector 42 Occ=0.000000D+00 E= 8.636141D-02
MO Center= 1.7D-01, 7.6D-07, 7.5D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.775793 1 Ce s 26 4.277523 1 Ce px
56 -3.721146 1 Ce dxx 59 -3.536794 1 Ce dyy
61 -3.547962 1 Ce dzz 10 -3.383322 1 Ce s
130 -2.185431 2 N s 131 1.921869 2 N px
95 -1.631715 1 Ce fxyy 97 -1.630463 1 Ce fxzz
Vector 43 Occ=0.000000D+00 E= 1.391740D-01
MO Center= -1.9D-01, -6.1D-07, 6.1D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.220930 1 Ce dyy 61 -0.895789 1 Ce dzz
26 0.485469 1 Ce px 107 0.487278 1 Ce gxxzz
112 -0.486282 1 Ce gyyyy 116 0.481837 1 Ce gzzzz
105 -0.432745 1 Ce gxxyy 9 -0.414147 1 Ce s
47 -0.298133 1 Ce dyy 49 0.297806 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.399026D-01
MO Center= -1.9D-01, 9.2D-08, 5.5D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.120451 1 Ce dyz 113 -0.977387 1 Ce gyyyz
115 -0.974714 1 Ce gyzzz 106 -0.921725 1 Ce gxxyz
48 -0.597491 1 Ce dyz 54 -0.390791 1 Ce dyz
42 0.299372 1 Ce dyz 36 0.259071 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 1.601113D-01
MO Center= 2.6D-01, -3.0D-06, 4.9D-07, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.628545 1 Ce px 92 -4.310879 1 Ce fxxx
95 -3.746127 1 Ce fxyy 97 -3.755215 1 Ce fxzz
9 -3.265852 1 Ce s 23 -2.414588 1 Ce px
61 1.831295 1 Ce dzz 59 1.698005 1 Ce dyy
130 -1.421180 2 N s 126 1.388739 2 N s
Vector 46 Occ=0.000000D+00 E= 1.975141D-01
MO Center= 1.6D-02, 6.4D-06, -8.6D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.652154 1 Ce dxy 108 -1.053633 1 Ce gxyyy
110 -1.044924 1 Ce gxyzz 103 -0.936470 1 Ce gxxxy
132 -0.894465 2 N py 27 0.710528 1 Ce py
93 -0.621307 1 Ce fxxy 45 -0.585005 1 Ce dxy
30 0.415836 1 Ce py 51 -0.323534 1 Ce dxy
Vector 47 Occ=0.000000D+00 E= 1.980554D-01
MO Center= 3.1D-02, 7.3D-09, 7.5D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.654678 1 Ce dxz 109 -1.048872 1 Ce gxyyz
111 -1.049273 1 Ce gxzzz 104 -0.934304 1 Ce gxxxz
133 -0.901333 2 N pz 28 0.763997 1 Ce pz
94 -0.640596 1 Ce fxxz 46 -0.585519 1 Ce dxz
31 0.413382 1 Ce pz 52 -0.318704 1 Ce dxz
Vector 48 Occ=0.000000D+00 E= 2.532507D-01
MO Center= 5.4D-01, 4.6D-07, 7.2D-06, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.772776 1 Ce px 130 -6.828823 2 N s
23 -5.102994 1 Ce px 92 -5.067425 1 Ce fxxx
9 5.035385 1 Ce s 95 -5.010503 1 Ce fxyy
97 -5.029893 1 Ce fxzz 56 3.218933 1 Ce dxx
131 2.909019 2 N px 29 1.569404 1 Ce px
Vector 49 Occ=0.000000D+00 E= 3.424072D-01
MO Center= -2.1D-01, -1.2D-06, -5.0D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.367412 1 Ce fyzz 98 -0.858157 1 Ce fyyy
70 -0.597812 1 Ce fyzz 90 -0.372248 1 Ce fyzz
80 -0.294269 1 Ce fyzz 68 0.199279 1 Ce fyyy
110 -0.194500 1 Ce gxyzz
Vector 50 Occ=0.000000D+00 E= 3.448098D-01
MO Center= -1.2D-01, 2.0D-06, 5.9D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.984975 1 Ce fxyy 97 -1.899898 1 Ce fxzz
65 -0.489089 1 Ce fxyy 67 0.489045 1 Ce fxzz
87 0.308992 1 Ce fxzz 85 -0.303002 1 Ce fxyy
75 -0.239892 1 Ce fxyy 77 0.240599 1 Ce fxzz
Vector 51 Occ=0.000000D+00 E= 3.460234D-01
MO Center= -2.1D-01, -7.3D-07, -9.2D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.503203 1 Ce fyyz 101 -0.719286 1 Ce fzzz
69 -0.614395 1 Ce fyyz 89 -0.368518 1 Ce fyyz
79 -0.302412 1 Ce fyyz 71 0.199454 1 Ce fzzz
109 -0.179261 1 Ce gxyyz
Vector 52 Occ=0.000000D+00 E= 3.472273D-01
MO Center= -1.2D-01, 1.2D-06, 1.7D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.883963 1 Ce fxyz 66 -0.984126 1 Ce fxyz
86 -0.623298 1 Ce fxyz 76 -0.484394 1 Ce fxyz
106 -0.263624 1 Ce gxxyz 144 0.157013 2 N dyz
Vector 53 Occ=0.000000D+00 E= 4.055307D-01
MO Center= 1.2D-01, -4.1D-06, -1.3D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.570237 1 Ce fxxy 57 0.904416 1 Ce dxy
63 -0.590818 1 Ce fxxy 98 -0.567256 1 Ce fyyy
100 -0.497919 1 Ce fyzz 103 -0.474173 1 Ce gxxxy
132 -0.308659 2 N py 73 -0.279736 1 Ce fxxy
83 -0.248998 1 Ce fxxy 30 0.183349 1 Ce py
Vector 54 Occ=0.000000D+00 E= 4.114117D-01
MO Center= 1.0D-01, -9.9D-07, -4.0D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.690774 1 Ce fxxz 58 0.904009 1 Ce dxz
64 -0.605827 1 Ce fxxz 104 -0.490412 1 Ce gxxxz
101 -0.452031 1 Ce fzzz 99 -0.358168 1 Ce fyyz
133 -0.307682 2 N pz 74 -0.287125 1 Ce fxxz
84 -0.244825 1 Ce fxxz 28 -0.205986 1 Ce pz
Vector 55 Occ=0.000000D+00 E= 5.265551D-01
MO Center= -7.4D-01, -4.4D-05, -2.5D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.353843 1 Ce s 26 5.515630 1 Ce px
56 -4.071675 1 Ce dxx 59 -3.762313 1 Ce dyy
61 -3.766605 1 Ce dzz 92 -3.602510 1 Ce fxxx
95 -2.581363 1 Ce fxyy 97 -2.589749 1 Ce fxzz
8 -1.824783 1 Ce s 126 1.744927 2 N s
Vector 56 Occ=0.000000D+00 E= 5.347767D-01
MO Center= -1.6D-01, 4.4D-05, -3.7D-06, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.927722 1 Ce py 98 -9.454113 1 Ce fyyy
100 -9.470622 1 Ce fyzz 93 -9.282496 1 Ce fxxy
24 -2.269589 1 Ce py 83 -1.862430 1 Ce fxxy
88 -1.850959 1 Ce fyyy 90 -1.851765 1 Ce fyzz
21 1.318345 1 Ce py 30 -0.869986 1 Ce py
Vector 57 Occ=0.000000D+00 E= 5.376826D-01
MO Center= -1.6D-01, -2.5D-06, 2.3D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.918464 1 Ce pz 99 -9.448455 1 Ce fyyz
101 -9.468691 1 Ce fzzz 94 -9.254285 1 Ce fxxz
25 -2.254171 1 Ce pz 84 -1.871248 1 Ce fxxz
89 -1.858254 1 Ce fyyz 91 -1.854833 1 Ce fzzz
22 1.317818 1 Ce pz 31 -0.866547 1 Ce pz
Vector 58 Occ=0.000000D+00 E= 5.606641D-01
MO Center= 1.4D+00, 2.4D-06, 2.4D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.014300 2 N s 130 -4.294620 2 N s
122 -2.845080 2 N s 9 2.800841 1 Ce s
26 -2.297522 1 Ce px 92 2.179455 1 Ce fxxx
140 -1.510082 2 N dxx 143 -1.415452 2 N dyy
145 -1.421996 2 N dzz 29 1.247424 1 Ce px
Vector 59 Occ=0.000000D+00 E= 6.330820D-01
MO Center= 4.2D-01, 5.1D-07, -7.1D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.060757 2 N s 26 5.718951 1 Ce px
92 -5.053182 1 Ce fxxx 95 -2.431773 1 Ce fxyy
97 -2.421474 1 Ce fxzz 122 -2.135829 2 N s
130 -2.026284 2 N s 127 -1.348444 2 N px
145 -1.138946 2 N dzz 85 -1.124386 1 Ce fxyy
Vector 60 Occ=0.000000D+00 E= 6.503388D-01
MO Center= 7.4D-01, 1.5D-06, 1.2D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 24.633813 1 Ce px 95 -12.260652 1 Ce fxyy
97 -12.255153 1 Ce fxzz 92 -10.122035 1 Ce fxxx
23 -6.302974 1 Ce px 130 -3.956005 2 N s
9 3.190886 1 Ce s 56 2.433672 1 Ce dxx
131 2.229405 2 N px 126 -1.805598 2 N s
Vector 61 Occ=0.000000D+00 E= 7.213799D-01
MO Center= 2.1D+00, -2.1D-06, -9.2D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.800610 2 N py 27 -1.376423 1 Ce py
124 -0.890204 2 N py 132 -0.892600 2 N py
98 0.759700 1 Ce fyyy 100 0.760459 1 Ce fyzz
24 0.515200 1 Ce py 30 0.322945 1 Ce py
51 -0.285214 1 Ce dxy 120 -0.247632 2 N py
Vector 62 Occ=0.000000D+00 E= 7.282573D-01
MO Center= 2.1D+00, 1.7D-07, 8.6D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.801789 2 N pz 28 -1.368670 1 Ce pz
125 -0.886548 2 N pz 133 -0.889612 2 N pz
99 0.753322 1 Ce fyyz 101 0.756378 1 Ce fzzz
25 0.514866 1 Ce pz 31 0.321018 1 Ce pz
52 -0.297477 1 Ce dxz 121 -0.247417 2 N pz
Vector 63 Occ=0.000000D+00 E= 7.516414D-01
MO Center= 2.0D+00, 8.2D-07, -5.9D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 15.421713 1 Ce px 95 -7.296134 1 Ce fxyy
97 -7.312510 1 Ce fxzz 92 -4.845297 1 Ce fxxx
126 -4.780724 2 N s 23 -3.996331 1 Ce px
56 3.603698 1 Ce dxx 127 3.429024 2 N px
130 -2.043592 2 N s 9 -1.869385 1 Ce s
Vector 64 Occ=0.000000D+00 E= 8.936528D-01
MO Center= 1.4D+00, -2.0D-08, 1.8D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.173023 1 Ce gxxyz 144 1.463181 2 N dyz
96 -0.670765 1 Ce fxyz 113 -0.332750 1 Ce gyyyz
115 -0.322177 1 Ce gyzzz 60 -0.222528 1 Ce dyz
66 0.190059 1 Ce fxyz 54 -0.153337 1 Ce dyz
Vector 65 Occ=0.000000D+00 E= 8.940692D-01
MO Center= 1.4D+00, 4.1D-08, 1.3D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.594234 1 Ce gxxyy 107 -1.584185 1 Ce gxxzz
143 0.771746 2 N dyy 145 -0.689567 2 N dzz
95 -0.370867 1 Ce fxyy 97 0.296769 1 Ce fxzz
126 -0.212501 2 N s 116 0.171200 1 Ce gzzzz
112 -0.161760 1 Ce gyyyy
Vector 66 Occ=0.000000D+00 E= 9.644869D-01
MO Center= 7.8D-01, 2.4D-07, 3.1D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.881614 1 Ce gxxxy 51 -1.312390 1 Ce dxy
93 -1.209011 1 Ce fxxy 141 -1.184469 2 N dxy
57 -0.714600 1 Ce dxy 27 0.621997 1 Ce py
108 -0.326222 1 Ce gxyyy 98 -0.291676 1 Ce fyyy
100 -0.291487 1 Ce fyzz 110 -0.277462 1 Ce gxyzz
Vector 67 Occ=0.000000D+00 E= 9.716037D-01
MO Center= 7.7D-01, 8.5D-08, 2.2D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.922912 1 Ce gxxxz 52 -1.343918 1 Ce dxz
94 -1.174751 1 Ce fxxz 142 -1.173841 2 N dxz
58 -0.716207 1 Ce dxz 28 0.598280 1 Ce pz
109 -0.302457 1 Ce gxyyz 111 -0.294198 1 Ce gxzzz
99 -0.285459 1 Ce fyyz 101 -0.280671 1 Ce fzzz
Vector 68 Occ=0.000000D+00 E= 1.087353D+00
MO Center= -1.8D-01, -5.3D-07, 4.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 3.041590 1 Ce gyyyz 115 -2.869151 1 Ce gyzzz
114 0.169517 1 Ce gyyzz
Vector 69 Occ=0.000000D+00 E= 1.087388D+00
MO Center= -1.8D-01, -5.4D-07, 4.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.370010 1 Ce gyyzz 112 -0.814612 1 Ce gyyyy
116 -0.725556 1 Ce gzzzz 8 -0.324406 1 Ce s
53 0.186718 1 Ce dyy 7 -0.169244 1 Ce s
50 0.154026 1 Ce dxx
Vector 70 Occ=0.000000D+00 E= 1.100362D+00
MO Center= -1.5D-01, 1.6D-06, 4.0D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.226730 1 Ce gxyzz 108 -2.131780 1 Ce gxyyy
109 -0.178058 1 Ce gxyyz
Vector 71 Occ=0.000000D+00 E= 1.101261D+00
MO Center= -1.5D-01, 1.4D-06, 5.0D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.308415 1 Ce gxyyz 111 -2.050293 1 Ce gxzzz
110 0.177180 1 Ce gxyzz
Vector 72 Occ=0.000000D+00 E= 1.152956D+00
MO Center= -1.8D-01, 1.6D-07, 5.0D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.352252 1 Ce dyy 55 -3.242909 1 Ce dzz
112 -2.859016 1 Ce gyyyy 116 2.776626 1 Ce gzzzz
107 2.442243 1 Ce gxxzz 105 -2.274136 1 Ce gxxyy
59 0.735127 1 Ce dyy 61 -0.675121 1 Ce dzz
47 -0.518241 1 Ce dyy 49 0.498337 1 Ce dzz
Vector 73 Occ=0.000000D+00 E= 1.154793D+00
MO Center= -1.8D-01, 3.1D-07, 4.8D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 6.604221 1 Ce dyz 115 -5.688668 1 Ce gyzzz
113 -5.597970 1 Ce gyyyz 106 -4.696943 1 Ce gxxyz
60 1.409312 1 Ce dyz 48 -1.019823 1 Ce dyz
36 -0.571135 1 Ce dyz 42 0.180754 1 Ce dyz
Vector 74 Occ=0.000000D+00 E= 1.192290D+00
MO Center= 4.6D-01, 3.2D-07, 3.7D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.505080 1 Ce gxxyy 107 -3.133989 1 Ce gxxzz
143 -0.513413 2 N dyy 55 0.505540 1 Ce dzz
145 0.443701 2 N dzz 95 0.340835 1 Ce fxyy
53 -0.305038 1 Ce dyy 112 -0.260970 1 Ce gyyyy
114 -0.256109 1 Ce gyyzz 26 -0.251777 1 Ce px
Vector 75 Occ=0.000000D+00 E= 1.193067D+00
MO Center= 4.6D-01, 1.7D-07, 2.1D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.663777 1 Ce gxxyz 144 -0.957673 2 N dyz
54 -0.817764 1 Ce dyz 96 0.503576 1 Ce fxyz
115 -0.355773 1 Ce gyzzz 113 -0.313196 1 Ce gyyyz
Vector 76 Occ=0.000000D+00 E= 1.199740D+00
MO Center= -1.6D-01, 1.1D-06, 7.9D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -6.228543 1 Ce gxyzz 108 -6.167571 1 Ce gxyyy
51 6.098376 1 Ce dxy 103 -3.890984 1 Ce gxxxy
57 1.766146 1 Ce dxy 45 -0.940708 1 Ce dxy
27 0.853340 1 Ce py 33 -0.531051 1 Ce dxy
100 -0.499725 1 Ce fyzz 98 -0.492886 1 Ce fyyy
Vector 77 Occ=0.000000D+00 E= 1.200727D+00
MO Center= -1.6D-01, 2.8D-07, 1.2D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -6.193607 1 Ce gxzzz 109 -6.138594 1 Ce gxyyz
52 6.091583 1 Ce dxz 104 -3.891960 1 Ce gxxxz
58 1.763283 1 Ce dxz 46 -0.937718 1 Ce dxz
28 0.856376 1 Ce pz 34 -0.530527 1 Ce dxz
99 -0.493922 1 Ce fyyz 101 -0.493815 1 Ce fzzz
Vector 78 Occ=0.000000D+00 E= 1.227441D+00
MO Center= -1.0D-02, 4.8D-07, 7.1D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.027496 1 Ce px 23 -3.101649 1 Ce px
107 -2.981172 1 Ce gxxzz 114 2.986783 1 Ce gyyzz
105 -2.695038 1 Ce gxxyy 50 2.617228 1 Ce dxx
130 -2.431111 2 N s 9 2.302776 1 Ce s
55 -1.633405 1 Ce dzz 116 1.616226 1 Ce gzzzz
Vector 79 Occ=0.000000D+00 E= 1.292482D+00
MO Center= 6.1D-01, 8.2D-07, 1.6D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.704323 1 Ce px 92 -3.601296 1 Ce fxxx
95 -2.864428 1 Ce fxyy 97 -2.859001 1 Ce fxzz
126 2.415639 2 N s 105 -2.120850 1 Ce gxxyy
107 -2.127208 1 Ce gxxzz 85 -1.817793 1 Ce fxyy
87 -1.817221 1 Ce fxzz 23 1.609575 1 Ce px
Vector 80 Occ=0.000000D+00 E= 1.544406D+00
MO Center= 9.7D-01, 1.8D-08, -7.4D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.667294 1 Ce gxxxy 51 -2.425393 1 Ce dxy
27 1.997635 1 Ce py 141 1.646258 2 N dxy
98 -1.280808 1 Ce fyyy 100 -1.273601 1 Ce fyzz
24 0.886337 1 Ce py 90 -0.866910 1 Ce fyzz
88 -0.852670 1 Ce fyyy 128 -0.732862 2 N py
Vector 81 Occ=0.000000D+00 E= 1.553086D+00
MO Center= 9.8D-01, 2.8D-07, 1.3D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 4.626184 1 Ce gxxxz 52 -2.389028 1 Ce dxz
28 2.082858 1 Ce pz 142 1.652827 2 N dxz
99 -1.331416 1 Ce fyyz 101 -1.334251 1 Ce fzzz
25 0.940414 1 Ce pz 89 -0.894746 1 Ce fyyz
91 -0.890341 1 Ce fzzz 129 -0.734295 2 N pz
Vector 82 Occ=0.000000D+00 E= 1.611111D+00
MO Center= -1.9D-01, -2.8D-07, -1.3D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.222373 1 Ce py 24 10.361860 1 Ce py
93 -10.394746 1 Ce fxxy 98 -10.269016 1 Ce fyyy
100 -10.261576 1 Ce fyzz 83 -7.002232 1 Ce fxxy
88 -6.827032 1 Ce fyyy 90 -6.841794 1 Ce fyzz
18 -1.922217 1 Ce py 78 -1.094574 1 Ce fyyy
Vector 83 Occ=0.000000D+00 E= 1.615013D+00
MO Center= -1.9D-01, -9.2D-08, -3.4D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.200474 1 Ce pz 25 10.366525 1 Ce pz
94 -10.395789 1 Ce fxxz 99 -10.263702 1 Ce fyyz
101 -10.251145 1 Ce fzzz 84 -7.001079 1 Ce fxxz
89 -6.812801 1 Ce fyyz 91 -6.837780 1 Ce fzzz
19 -1.923809 1 Ce pz 79 -1.098942 1 Ce fyyz
Vector 84 Occ=0.000000D+00 E= 1.701211D+00
MO Center= -5.2D-01, -4.5D-07, -3.4D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.796478 1 Ce px 92 -13.331132 1 Ce fxxx
95 -12.358654 1 Ce fxyy 97 -12.339002 1 Ce fxzz
23 7.830887 1 Ce px 87 -6.529053 1 Ce fxzz
82 -6.492397 1 Ce fxxx 85 -6.489489 1 Ce fxyy
9 4.121116 1 Ce s 130 -2.203369 2 N s
Vector 85 Occ=0.000000D+00 E= 1.789886D+00
MO Center= -1.8D-01, 1.4D-07, 6.4D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.023889 1 Ce fyzz 100 -1.546815 1 Ce fyzz
88 -1.049343 1 Ce fyyy 70 -1.038038 1 Ce fyzz
80 -0.909051 1 Ce fyzz 98 0.449857 1 Ce fyyy
68 0.345913 1 Ce fyyy 78 0.296613 1 Ce fyyy
Vector 86 Occ=0.000000D+00 E= 1.795058D+00
MO Center= -1.8D-01, -6.2D-08, 4.0D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.124038 1 Ce fyyz 99 -1.441425 1 Ce fyyz
69 -1.046845 1 Ce fyyz 91 -0.946494 1 Ce fzzz
79 -0.908190 1 Ce fyyz 101 0.550184 1 Ce fzzz
71 0.341319 1 Ce fzzz 81 0.306895 1 Ce fzzz
Vector 87 Occ=0.000000D+00 E= 1.815835D+00
MO Center= -1.7D-01, 5.3D-07, -2.5D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.535190 1 Ce fxyy 87 -2.460292 1 Ce fxzz
97 1.313372 1 Ce fxzz 95 -1.206917 1 Ce fxyy
65 -0.845171 1 Ce fxyy 67 0.845268 1 Ce fxzz
77 0.738383 1 Ce fxzz 75 -0.732364 1 Ce fxyy
Vector 88 Occ=0.000000D+00 E= 1.820638D+00
MO Center= -1.7D-01, 6.9D-07, 8.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.995522 1 Ce fxyz 96 -2.516401 1 Ce fxyz
66 -1.692301 1 Ce fxyz 76 -1.475261 1 Ce fxyz
144 0.195613 2 N dyz
Vector 89 Occ=0.000000D+00 E= 1.876868D+00
MO Center= 1.5D+00, 1.1D-06, -5.7D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.550668 2 N s 26 -6.263387 1 Ce px
97 3.569245 1 Ce fxzz 95 3.538195 1 Ce fxyy
9 3.430666 1 Ce s 127 -3.093413 2 N px
143 -2.857981 2 N dyy 145 -2.870178 2 N dzz
102 -2.631178 1 Ce gxxxx 23 -2.584665 1 Ce px
Vector 90 Occ=0.000000D+00 E= 1.898192D+00
MO Center= -1.4D-01, -2.2D-06, -2.8D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.952213 1 Ce fxxy 93 -2.511011 1 Ce fxxy
103 -1.341393 1 Ce gxxxy 88 -1.066286 1 Ce fyyy
90 -1.051747 1 Ce fyzz 63 -1.002643 1 Ce fxxy
73 -0.917840 1 Ce fxxy 141 -0.712423 2 N dxy
24 0.621229 1 Ce py 128 0.499624 2 N py
Vector 91 Occ=0.000000D+00 E= 1.904507D+00
MO Center= -1.4D-01, -2.3D-07, 4.6D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.966273 1 Ce fxxz 94 -2.488692 1 Ce fxxz
104 -1.336655 1 Ce gxxxz 91 -1.068639 1 Ce fzzz
64 -1.005479 1 Ce fxxz 89 -0.973974 1 Ce fyyz
74 -0.920681 1 Ce fxxz 142 -0.714911 2 N dxz
25 0.596588 1 Ce pz 129 0.500424 2 N pz
Vector 92 Occ=0.000000D+00 E= 1.983151D+00
MO Center= 3.0D-01, 1.9D-06, 5.8D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.615838 1 Ce px 95 -6.472290 1 Ce fxyy
97 -6.475648 1 Ce fxzz 56 2.899691 1 Ce dxx
82 -2.449622 1 Ce fxxx 130 -2.406918 2 N s
92 -2.215196 1 Ce fxxx 127 1.911529 2 N px
105 -1.575632 1 Ce gxxyy 107 -1.577043 1 Ce gxxzz
Vector 93 Occ=0.000000D+00 E= 2.128175D+00
MO Center= 1.4D+00, 1.6D-07, 3.9D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.210070 2 N s 23 2.668269 1 Ce px
140 -2.453127 2 N dxx 85 -2.421358 1 Ce fxyy
87 -2.424715 1 Ce fxzz 143 -1.637456 2 N dyy
145 -1.639384 2 N dzz 130 -1.491019 2 N s
114 -1.323549 1 Ce gyyzz 53 0.923138 1 Ce dyy
Vector 94 Occ=0.000000D+00 E= 2.317399D+00
MO Center= 3.0D-01, 1.2D-07, 3.3D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.396543 1 Ce gxxxx 105 3.635027 1 Ce gxxyy
8 -3.608869 1 Ce s 107 3.625607 1 Ce gxxzz
50 -3.291701 1 Ce dxx 126 -3.281211 2 N s
114 2.970690 1 Ce gyyzz 127 2.569926 2 N px
92 2.118688 1 Ce fxxx 44 2.063760 1 Ce dxx
Vector 95 Occ=0.000000D+00 E= 3.595734D+00
MO Center= -1.8D-01, -8.3D-07, -4.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.287785 1 Ce dyy 55 -6.177206 1 Ce dzz
107 3.760204 1 Ce gxxzz 112 -3.747590 1 Ce gyyyy
116 3.685998 1 Ce gzzzz 105 -3.666412 1 Ce gxxyy
47 -3.313715 1 Ce dyy 49 3.266976 1 Ce dzz
41 0.896133 1 Ce dyy 43 -0.877818 1 Ce dzz
Vector 96 Occ=0.000000D+00 E= 3.599296D+00
MO Center= -1.8D-01, -5.5D-07, -9.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.463884 1 Ce dyz 106 -7.426197 1 Ce gxxyz
113 -7.432947 1 Ce gyyyz 115 -7.431393 1 Ce gyzzz
48 -6.581707 1 Ce dyz 42 1.774852 1 Ce dyz
60 0.794916 1 Ce dyz 36 0.608194 1 Ce dyz
Vector 97 Occ=0.000000D+00 E= 3.662891D+00
MO Center= -2.6D-01, 1.4D-07, 1.6D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.321077 1 Ce dxy 103 -7.608208 1 Ce gxxxy
108 -7.371504 1 Ce gxyyy 110 -7.370244 1 Ce gxyzz
45 -6.410195 1 Ce dxy 24 4.920680 1 Ce py
88 -3.630027 1 Ce fyyy 90 -3.628343 1 Ce fyzz
83 -3.581386 1 Ce fxxy 27 3.185932 1 Ce py
Vector 98 Occ=0.000000D+00 E= 3.662896D+00
MO Center= -2.5D-01, -1.5D-06, -9.0D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.448794 1 Ce dxz 104 -7.689764 1 Ce gxxxz
109 -7.446558 1 Ce gxyyz 111 -7.445668 1 Ce gxzzz
46 -6.472727 1 Ce dxz 25 4.167599 1 Ce pz
89 -3.075825 1 Ce fyyz 91 -3.076504 1 Ce fzzz
84 -3.024455 1 Ce fxxz 28 2.733736 1 Ce pz
Vector 99 Occ=0.000000D+00 E= 3.706200D+00
MO Center= 2.1D+00, -5.3D-07, 9.5D-08, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.572020 2 N py 120 -1.294592 2 N py
24 -1.213962 1 Ce py 128 -0.936919 2 N py
51 0.841266 1 Ce dxy 83 0.817297 1 Ce fxxy
88 0.810660 1 Ce fyyy 90 0.810740 1 Ce fyzz
103 -0.546840 1 Ce gxxxy 21 -0.535438 1 Ce py
Vector 100 Occ=0.000000D+00 E= 3.709251D+00
MO Center= -6.7D-02, 8.6D-07, 9.9D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 18.501828 1 Ce py 83 -13.673795 1 Ce fxxy
88 -13.648556 1 Ce fyyy 90 -13.649463 1 Ce fyzz
27 11.331160 1 Ce py 21 7.837400 1 Ce py
98 -7.875087 1 Ce fyyy 100 -7.874244 1 Ce fyzz
93 -7.803599 1 Ce fxxy 18 -4.897390 1 Ce py
Vector 101 Occ=0.000000D+00 E= 3.713001D+00
MO Center= -9.0D-02, 6.8D-07, 5.0D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 18.706172 1 Ce pz 84 -13.813770 1 Ce fxxz
89 -13.787728 1 Ce fyyz 91 -13.789375 1 Ce fzzz
28 11.386280 1 Ce pz 22 7.922661 1 Ce pz
99 -7.924450 1 Ce fyyz 101 -7.923541 1 Ce fzzz
94 -7.877438 1 Ce fxxz 19 -4.947144 1 Ce pz
Vector 102 Occ=0.000000D+00 E= 3.719584D+00
MO Center= 2.1D+00, -9.5D-09, 2.6D-08, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.581306 2 N pz 121 -1.297454 2 N pz
28 1.159389 1 Ce pz 129 -0.945753 2 N pz
25 0.856629 1 Ce pz 89 -0.716256 1 Ce fyyz
91 -0.716346 1 Ce fzzz 84 -0.712513 1 Ce fxxz
99 -0.706511 1 Ce fyyz 101 -0.706475 1 Ce fzzz
Vector 103 Occ=0.000000D+00 E= 3.733636D+00
MO Center= 4.8D-01, 1.7D-06, 1.2D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 14.811686 1 Ce px 26 13.052508 1 Ce px
82 -11.590229 1 Ce fxxx 85 -11.543288 1 Ce fxyy
87 -11.545741 1 Ce fxzz 95 -8.149190 1 Ce fxyy
97 -8.147964 1 Ce fxzz 92 -7.645958 1 Ce fxxx
20 6.462546 1 Ce px 17 -4.115829 1 Ce px
Vector 104 Occ=0.000000D+00 E= 3.838278D+00
MO Center= -3.6D-01, 5.9D-07, 1.5D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.245329 1 Ce px 23 8.728946 1 Ce px
50 7.238985 1 Ce dxx 85 -7.197308 1 Ce fxyy
87 -7.198200 1 Ce fxzz 82 -7.030845 1 Ce fxxx
92 -6.769587 1 Ce fxxx 95 -6.021945 1 Ce fxyy
97 -6.021680 1 Ce fxzz 102 -5.021609 1 Ce gxxxx
Vector 105 Occ=0.000000D+00 E= 4.144902D+00
MO Center= 1.5D+00, 1.1D-07, 6.4D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 7.929631 1 Ce px 82 -6.121690 1 Ce fxxx
85 -5.726594 1 Ce fxyy 87 -5.726968 1 Ce fxzz
26 5.235327 1 Ce px 50 -4.141296 1 Ce dxx
95 -4.007345 1 Ce fxyy 97 -4.007254 1 Ce fxzz
102 3.911905 1 Ce gxxxx 20 3.402558 1 Ce px
Vector 106 Occ=0.000000D+00 E= 4.661279D+00
MO Center= 2.1D+00, -1.5D-07, 3.9D-08, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.954381 2 N dyz 144 -0.943095 2 N dyz
106 0.369959 1 Ce gxxyz 96 0.284810 1 Ce fxyz
Vector 107 Occ=0.000000D+00 E= 4.662122D+00
MO Center= 2.1D+00, -1.4D-07, 2.6D-08, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.989617 2 N dyy 139 -0.964479 2 N dzz
143 -0.482862 2 N dyy 145 0.460053 2 N dzz
107 -0.193554 1 Ce gxxzz 105 0.175937 1 Ce gxxyy
Vector 108 Occ=0.000000D+00 E= 4.839062D+00
MO Center= 2.1D+00, -3.2D-08, 3.8D-08, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.004146 2 N dxy 141 -1.304273 2 N dxy
103 -0.975368 1 Ce gxxxy 93 -0.700943 1 Ce fxxy
51 0.560176 1 Ce dxy 128 0.286457 2 N py
57 -0.254090 1 Ce dxy 24 0.190005 1 Ce py
45 -0.185412 1 Ce dxy 27 -0.169482 1 Ce py
Vector 109 Occ=0.000000D+00 E= 4.854027D+00
MO Center= 2.1D+00, 1.1D-07, 1.0D-07, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.004153 2 N dxz 142 -1.303628 2 N dxz
104 -0.972959 1 Ce gxxxz 94 -0.698602 1 Ce fxxz
52 0.557865 1 Ce dxz 129 0.286361 2 N pz
58 -0.253800 1 Ce dxz 25 0.187660 1 Ce pz
46 -0.184386 1 Ce dxz 28 -0.171114 1 Ce pz
Vector 110 Occ=0.000000D+00 E= 5.106610D+00
MO Center= 2.0D+00, 8.3D-08, 6.2D-08, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.325282 2 N s 127 -1.780450 2 N px
102 -1.393808 1 Ce gxxxx 92 -1.332566 1 Ce fxxx
134 -1.206938 2 N dxx 56 -1.184391 1 Ce dxx
145 -1.007032 2 N dzz 143 -0.991308 2 N dyy
122 -0.928872 2 N s 26 -0.838960 1 Ce px
Vector 111 Occ=0.000000D+00 E= 6.171988D+00
MO Center= -1.8D-01, 8.6D-08, -2.0D-07, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.606249 1 Ce fyzz 70 -2.325507 1 Ce fyzz
90 -2.268568 1 Ce fyzz 78 -1.179212 1 Ce fyyy
68 0.755021 1 Ce fyyy 88 0.710423 1 Ce fyyy
100 0.689826 1 Ce fyzz 98 -0.229456 1 Ce fyyy
Vector 112 Occ=0.000000D+00 E= 6.180888D+00
MO Center= -1.8D-01, -5.4D-08, 2.1D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.636940 1 Ce fyyz 69 -2.346297 1 Ce fyyz
89 -2.273255 1 Ce fyyz 81 -1.138498 1 Ce fzzz
71 0.732018 1 Ce fzzz 99 0.703037 1 Ce fyyz
91 0.697585 1 Ce fzzz 74 -0.237503 1 Ce fxxz
101 -0.213555 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 6.190303D+00
MO Center= -1.8D-01, 1.4D-07, -2.1D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -2.960104 1 Ce fxzz 75 2.905932 1 Ce fxyy
67 1.899309 1 Ce fxzz 65 -1.874684 1 Ce fxyy
85 -1.834513 1 Ce fxyy 87 1.833974 1 Ce fxzz
97 -0.603257 1 Ce fxzz 95 0.554016 1 Ce fxyy
76 0.155122 1 Ce fxyz
Vector 114 Occ=0.000000D+00 E= 6.197607D+00
MO Center= -1.8D-01, 3.1D-07, 3.5D-06, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.865779 1 Ce fxyz 66 -3.774727 1 Ce fxyz
86 -3.666516 1 Ce fxyz 96 1.156369 1 Ce fxyz
Vector 115 Occ=0.000000D+00 E= 6.225500D+00
MO Center= -1.9D-01, -2.8D-07, -2.1D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.733886 1 Ce fxxy 83 -2.450812 1 Ce fxxy
63 -2.383083 1 Ce fxxy 78 -0.973372 1 Ce fyyy
80 -0.854589 1 Ce fyzz 93 0.857340 1 Ce fxxy
68 0.614745 1 Ce fyyy 88 0.586850 1 Ce fyyy
70 0.534603 1 Ce fyzz 90 0.513648 1 Ce fyzz
Vector 116 Occ=0.000000D+00 E= 6.233000D+00
MO Center= -1.9D-01, -2.0D-07, 5.7D-07, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.736949 1 Ce fxxz 84 -2.415472 1 Ce fxxz
64 -2.380550 1 Ce fxxz 81 -1.005583 1 Ce fzzz
94 0.866549 1 Ce fxxz 79 -0.706269 1 Ce fyyz
71 0.643681 1 Ce fzzz 91 0.643179 1 Ce fzzz
89 0.457364 1 Ce fyyz 69 0.450524 1 Ce fyyz
Vector 117 Occ=0.000000D+00 E= 6.346219D+00
MO Center= -1.5D-01, 3.2D-07, 1.0D-06, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.599819 1 Ce px 75 -2.281542 1 Ce fxyy
77 -2.228333 1 Ce fxzz 85 1.767105 1 Ce fxyy
87 1.734798 1 Ce fxzz 95 -1.722325 1 Ce fxyy
97 -1.712079 1 Ce fxzz 72 1.615739 1 Ce fxxx
65 1.464872 1 Ce fxyy 67 1.429456 1 Ce fxzz
Vector 118 Occ=0.000000D+00 E= 7.133598D+00
MO Center= -1.9D-01, -4.2D-07, -3.6D-06, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.384865 1 Ce gxxyy 107 -3.383732 1 Ce gxxzz
8 3.153372 1 Ce s 44 -3.142666 1 Ce dxx
114 -3.001772 1 Ce gyyzz 47 -2.923278 1 Ce dyy
49 -2.920914 1 Ce dzz 50 2.779518 1 Ce dxx
5 2.460076 1 Ce s 4 -2.371238 1 Ce s
Vector 119 Occ=0.000000D+00 E= 7.835895D+00
MO Center= -1.8D-01, 3.5D-07, -3.9D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.723536 1 Ce py 24 17.836335 1 Ce py
83 -16.062328 1 Ce fxxy 88 -16.060895 1 Ce fyyy
90 -16.058947 1 Ce fyzz 18 -12.154217 1 Ce py
27 7.820154 1 Ce py 73 -6.671165 1 Ce fxxy
78 -6.674572 1 Ce fyyy 80 -6.676613 1 Ce fyzz
Vector 120 Occ=0.000000D+00 E= 7.840078D+00
MO Center= -1.8D-01, -5.1D-08, 3.4D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.721439 1 Ce pz 25 17.835627 1 Ce pz
84 -16.064520 1 Ce fxxz 89 -16.057768 1 Ce fyyz
91 -16.059301 1 Ce fzzz 19 -12.156219 1 Ce pz
28 7.818965 1 Ce pz 74 -6.665439 1 Ce fxxz
79 -6.675484 1 Ce fyyz 81 -6.673188 1 Ce fzzz
Vector 121 Occ=0.000000D+00 E= 7.956143D+00
MO Center= -1.6D-01, 5.1D-08, -1.8D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.100486 1 Ce px 23 18.226476 1 Ce px
82 -16.952232 1 Ce fxxx 85 -16.848424 1 Ce fxyy
87 -16.851438 1 Ce fxzz 17 -12.595425 1 Ce px
26 11.243444 1 Ce px 95 -7.371361 1 Ce fxyy
97 -7.370387 1 Ce fxzz 92 -7.047387 1 Ce fxxx
Vector 122 Occ=0.000000D+00 E= 1.029828D+01
MO Center= -1.8D-01, 2.3D-08, 4.1D-07, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.409139 1 Ce dyy 55 -4.301256 1 Ce dzz
47 -3.736139 1 Ce dyy 49 3.659020 1 Ce dzz
41 3.572165 1 Ce dyy 43 -3.496239 1 Ce dzz
107 2.454171 1 Ce gxxzz 112 -2.445639 1 Ce gyyyy
105 -2.380135 1 Ce gxxyy 116 2.387872 1 Ce gzzzz
Vector 123 Occ=0.000000D+00 E= 1.030396D+01
MO Center= -1.8D-01, 5.9D-08, 5.6D-07, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.710327 1 Ce dyz 48 -7.395887 1 Ce dyz
42 7.069607 1 Ce dyz 106 -4.833942 1 Ce gxxyz
113 -4.833377 1 Ce gyyyz 115 -4.833489 1 Ce gyzzz
36 -3.493780 1 Ce dyz 60 0.413775 1 Ce dyz
Vector 124 Occ=0.000000D+00 E= 1.035056D+01
MO Center= -1.8D-01, -2.9D-08, 2.0D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 9.010679 1 Ce dxz 46 -7.527069 1 Ce dxz
40 7.115912 1 Ce dxz 104 -5.125673 1 Ce gxxxz
109 -5.025341 1 Ce gxyyz 111 -5.025243 1 Ce gxzzz
34 -3.500249 1 Ce dxz 58 0.512828 1 Ce dxz
Vector 125 Occ=0.000000D+00 E= 1.035520D+01
MO Center= -1.8D-01, 1.2D-07, 4.2D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.007270 1 Ce dxy 45 -7.525266 1 Ce dxy
39 7.115489 1 Ce dxy 103 -5.123728 1 Ce gxxxy
108 -5.023288 1 Ce gxyyy 110 -5.023204 1 Ce gxyzz
33 -3.500324 1 Ce dxy 57 0.512678 1 Ce dxy
Vector 126 Occ=0.000000D+00 E= 1.049380D+01
MO Center= -1.8D-01, 4.6D-09, 3.0D-07, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.986860 1 Ce dxx 44 -4.837084 1 Ce dxx
38 4.251648 1 Ce dxx 102 -3.850192 1 Ce gxxxx
114 3.122617 1 Ce gyyzz 55 -2.976948 1 Ce dzz
53 -2.811792 1 Ce dyy 49 2.192791 1 Ce dzz
43 -2.123311 1 Ce dzz 32 -2.082030 1 Ce dxx
Vector 127 Occ=0.000000D+00 E= 1.255185D+01
MO Center= 2.1D+00, 1.0D-09, 8.7D-10, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.239053 2 N s 126 4.995669 2 N s
134 -3.194059 2 N dxx 137 -3.204607 2 N dyy
139 -3.206306 2 N dzz 140 -2.326072 2 N dxx
143 -2.300476 2 N dyy 145 -2.299654 2 N dzz
118 -1.855788 2 N s 130 -1.125835 2 N s
Vector 128 Occ=0.000000D+00 E= 1.677609D+01
MO Center= -1.8D-01, -1.7D-09, 6.3D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.532206 1 Ce py 73 -16.238024 1 Ce fxxy
78 -16.237815 1 Ce fyyy 80 -16.238452 1 Ce fyzz
24 12.398098 1 Ce py 83 -12.318147 1 Ce fxxy
88 -12.317841 1 Ce fyyy 90 -12.317469 1 Ce fyzz
18 9.936524 1 Ce py 15 8.606250 1 Ce py
Vector 129 Occ=0.000000D+00 E= 1.677848D+01
MO Center= -1.8D-01, -9.1D-11, 3.5D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.534926 1 Ce pz 74 -16.238149 1 Ce fxxz
79 -16.238742 1 Ce fyyz 81 -16.238804 1 Ce fzzz
25 12.399229 1 Ce pz 84 -12.319584 1 Ce fxxz
89 -12.318954 1 Ce fyyz 91 -12.318863 1 Ce fzzz
19 9.934994 1 Ce pz 16 8.606069 1 Ce pz
Vector 130 Occ=0.000000D+00 E= 1.687974D+01
MO Center= -1.8D-01, 2.5D-09, 1.8D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.148961 1 Ce px 72 -16.450188 1 Ce fxxx
75 -16.464538 1 Ce fxyy 77 -16.464402 1 Ce fxzz
82 -13.035371 1 Ce fxxx 85 -12.993849 1 Ce fxyy
87 -12.993776 1 Ce fxzz 23 12.785799 1 Ce px
17 9.617313 1 Ce px 14 8.659274 1 Ce px
Vector 131 Occ=0.000000D+00 E= 2.443930D+01
MO Center= -1.8D-01, 8.3D-09, 3.0D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.953580 1 Ce s 4 -24.656262 1 Ce s
32 -12.819434 1 Ce dxx 35 -12.792213 1 Ce dyy
37 -12.792425 1 Ce dzz 3 12.276056 1 Ce s
2 -4.667782 1 Ce s 6 4.471094 1 Ce s
7 2.747186 1 Ce s 44 -2.204597 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 4.911075D+01
MO Center= 2.1D+00, -1.6D-10, 1.9D-10, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.390266 2 N s 126 5.304283 2 N s
118 -4.302768 2 N s 117 2.606823 2 N s
137 -2.440419 2 N dyy 139 -2.440452 2 N dzz
134 -2.419198 2 N dxx 140 -2.363914 2 N dxx
143 -2.280763 2 N dyy 145 -2.280724 2 N dzz
Vector 133 Occ=0.000000D+00 E= 6.288936D+01
MO Center= -1.8D-01, 4.8D-09, 2.4D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.828006 1 Ce py 15 7.770767 1 Ce py
18 7.679531 1 Ce py 73 -7.237347 1 Ce fxxy
78 -7.237957 1 Ce fyyy 80 -7.237612 1 Ce fyzz
24 4.568086 1 Ce py 83 -4.506308 1 Ce fxxy
88 -4.505729 1 Ce fyyy 90 -4.505900 1 Ce fyzz
Vector 134 Occ=0.000000D+00 E= 6.288969D+01
MO Center= -1.8D-01, -4.6D-10, 3.3D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.828545 1 Ce pz 16 7.770571 1 Ce pz
19 7.679946 1 Ce pz 74 -7.238348 1 Ce fxxz
79 -7.238047 1 Ce fyyz 81 -7.238229 1 Ce fzzz
25 4.568314 1 Ce pz 84 -4.506253 1 Ce fxxz
89 -4.506143 1 Ce fyyz 91 -4.506051 1 Ce fzzz
Vector 135 Occ=0.000000D+00 E= 6.295115D+01
MO Center= -1.8D-01, -1.6D-10, 2.8D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.070057 1 Ce px 14 7.820298 1 Ce px
17 7.602454 1 Ce px 72 -7.340084 1 Ce fxxx
75 -7.345240 1 Ce fxyy 77 -7.345797 1 Ce fxzz
82 -4.775302 1 Ce fxxx 85 -4.758646 1 Ce fxyy
87 -4.758363 1 Ce fxzz 23 4.694437 1 Ce px
Vector 136 Occ=0.000000D+00 E= 8.698729D+01
MO Center= -1.8D-01, -3.2D-09, -2.9D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.343685 1 Ce s 4 -34.002276 1 Ce s
3 24.267441 1 Ce s 32 -12.963817 1 Ce dxx
35 -12.953875 1 Ce dyy 37 -12.953891 1 Ce dzz
2 -11.000369 1 Ce s 6 3.109653 1 Ce s
7 2.662827 1 Ce s 8 -2.240527 1 Ce s
Vector 137 Occ=0.000000D+00 E= 1.345574D+02
MO Center= -1.8D-01, 1.3D-10, 1.2D-09, r^2= 6.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 11.035301 1 Ce s 5 9.693985 1 Ce s
4 -9.318564 1 Ce s 2 -6.692549 1 Ce s
32 -2.915472 1 Ce dxx 35 -2.913806 1 Ce dyy
37 -2.913807 1 Ce dzz 1 1.210771 1 Ce s
8 -0.834234 1 Ce s 7 0.467102 1 Ce s
Vector 138 Occ=0.000000D+00 E= 1.669911D+02
MO Center= -1.8D-01, 2.1D-11, 5.5D-10, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.768626 1 Ce pz 64 25.896449 1 Ce fxxz
69 25.896329 1 Ce fyyz 71 25.896355 1 Ce fzzz
19 -21.854170 1 Ce pz 74 15.377996 1 Ce fxxz
79 15.378242 1 Ce fyyz 81 15.378224 1 Ce fzzz
22 -10.440863 1 Ce pz 84 4.036987 1 Ce fxxz
Vector 139 Occ=0.000000D+00 E= 1.669946D+02
MO Center= -1.8D-01, -8.9D-10, 3.7D-11, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.768532 1 Ce py 63 25.896366 1 Ce fxxy
68 25.896338 1 Ce fyyy 70 25.896304 1 Ce fyzz
18 -21.854243 1 Ce py 73 15.378128 1 Ce fxxy
78 15.378314 1 Ce fyyy 80 15.378336 1 Ce fyzz
21 -10.441008 1 Ce py 83 4.037057 1 Ce fxxy
Vector 140 Occ=0.000000D+00 E= 1.670518D+02
MO Center= -1.8D-01, 7.1D-10, -2.2D-09, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.763949 1 Ce px 62 25.916921 1 Ce fxxx
65 25.916048 1 Ce fxyy 67 25.916105 1 Ce fxzz
17 -21.831216 1 Ce px 72 15.454745 1 Ce fxxx
75 15.458221 1 Ce fxyy 77 15.458184 1 Ce fxzz
20 -10.595015 1 Ce px 82 4.203070 1 Ce fxxx
Vector 141 Occ=0.000000D+00 E= 2.549761D+02
MO Center= -1.8D-01, -5.2D-11, -4.0D-10, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.341492 1 Ce s 3 22.839185 1 Ce s
4 -21.741432 1 Ce s 2 -12.517315 1 Ce s
32 -7.268344 1 Ce dxx 35 -7.263264 1 Ce dyy
37 -7.263266 1 Ce dzz 8 -1.743876 1 Ce s
7 1.274334 1 Ce s 50 1.008291 1 Ce dxx
Vector 142 Occ=0.000000D+00 E= 4.642086D+02
MO Center= -1.8D-01, 4.1D-11, 2.0D-10, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.771828 1 Ce s 5 19.082469 1 Ce s
4 -18.179102 1 Ce s 2 -17.886804 1 Ce s
32 -5.690764 1 Ce dxx 35 -5.686828 1 Ce dyy
37 -5.686827 1 Ce dzz 1 1.917370 1 Ce s
8 -1.718458 1 Ce s 50 0.924974 1 Ce dxx
Line search:
step= 1.00 grad=-3.6D-02 hess=-2.8D-03 energy= -529.282897 mode=negative
new step= 2.00 predicted energy= -529.326719
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 -0.10199252 0.00000000 0.00000000
2 N 7.0000 2.00171113 0.00000000 0.00000000
Atomic Mass
-----------
Ce 139.905300
N 14.003070
Effective nuclear repulsion energy (a.u.) 102.1274850346
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
15.3000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.87D-08 1.43D-06 9.63D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -529.3189271414 5.59D-01 2.82D-01 224.5
2 -529.3210411589 4.56D-01 2.13D-01 227.9
3 -529.3262137910 1.23D-01 4.14D-02 230.6
4 -529.3276466123 2.15D-02 1.01D-02 241.3
5 -529.3277803297 5.50D-03 2.35D-03 255.9
6 -529.3277872673 5.11D-04 2.19D-04 272.9
7 -529.3277873224 4.33D-05 2.26D-05 283.4
Total DFT energy = -529.327787322416
One electron energy = -983.153373659342
Coulomb energy = 428.772172084195
Exchange-Corr. energy = -27.771146972056
Nuclear repulsion energy = 52.824561224787
Numeric. integr. density = 35.999998317602
Total iterative time = 59.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.454726D+01
MO Center= 2.0D+00, 3.5D-09, 4.5D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559111 2 N s 118 0.460199 2 N s
Vector 2 Occ=2.000000D+00 E=-1.142499D+01
MO Center= -1.0D-01, -6.2D-09, 1.7D-08, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.081829 1 Ce s 4 1.012810 1 Ce s
3 -0.581611 1 Ce s 2 0.207787 1 Ce s
6 -0.204215 1 Ce s
Vector 3 Occ=2.000000D+00 E=-8.368685D+00
MO Center= -1.0D-01, -2.2D-09, -5.7D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.641469 1 Ce pz 13 0.319085 1 Ce pz
Vector 4 Occ=2.000000D+00 E=-8.366659D+00
MO Center= -1.0D-01, -5.0D-08, 6.2D-09, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.641307 1 Ce py 12 0.319020 1 Ce py
Vector 5 Occ=2.000000D+00 E=-8.337106D+00
MO Center= -1.0D-01, 5.2D-08, -9.5D-09, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.640748 1 Ce px 11 0.318838 1 Ce px
Vector 6 Occ=2.000000D+00 E=-4.531365D+00
MO Center= -1.0D-01, -1.5D-08, -2.1D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.492089 1 Ce dyy 37 -0.485832 1 Ce dzz
41 0.343134 1 Ce dyy 43 -0.338457 1 Ce dzz
Vector 7 Occ=2.000000D+00 E=-4.529707D+00
MO Center= -1.0D-01, -2.8D-08, -7.3D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.977883 1 Ce dyz 42 0.680993 1 Ce dyz
48 0.251213 1 Ce dyz
Vector 8 Occ=2.000000D+00 E=-4.514096D+00
MO Center= -1.0D-01, 2.7D-08, 3.9D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.978273 1 Ce dxz 40 0.682433 1 Ce dxz
46 0.249275 1 Ce dxz
Vector 9 Occ=2.000000D+00 E=-4.511469D+00
MO Center= -1.0D-01, -3.0D-08, -1.5D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.977870 1 Ce dxy 39 0.681608 1 Ce dxy
45 0.251084 1 Ce dxy
Vector 10 Occ=2.000000D+00 E=-4.505345D+00
MO Center= -1.0D-01, 6.0D-08, -1.3D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564406 1 Ce dxx 38 0.393756 1 Ce dxx
37 -0.288407 1 Ce dzz 35 -0.277217 1 Ce dyy
43 -0.200379 1 Ce dzz 41 -0.192931 1 Ce dyy
Vector 11 Occ=2.000000D+00 E=-1.825929D+00
MO Center= -1.5D-01, 8.8D-08, -3.1D-07, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.755862 1 Ce s 4 -0.557388 1 Ce s
8 -0.354493 1 Ce s 3 0.286095 1 Ce s
47 -0.203323 1 Ce dyy 49 -0.203134 1 Ce dzz
44 -0.194367 1 Ce dxx 53 -0.162669 1 Ce dyy
55 -0.160077 1 Ce dzz
Vector 12 Occ=2.000000D+00 E=-1.122192D+00
MO Center= -1.3D-01, -3.6D-07, -2.1D-07, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.605557 1 Ce py 21 0.495947 1 Ce py
15 0.399150 1 Ce py 12 0.156050 1 Ce py
Vector 13 Occ=2.000000D+00 E=-1.120163D+00
MO Center= -1.3D-01, 1.9D-07, -7.4D-07, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.605299 1 Ce pz 22 0.496373 1 Ce pz
16 0.399417 1 Ce pz 13 0.156126 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.118101D+00
MO Center= 9.6D-02, 2.6D-07, 5.8D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.577375 1 Ce px 20 0.450463 1 Ce px
14 0.369608 1 Ce px 122 0.150277 2 N s
Vector 15 Occ=2.000000D+00 E=-8.102132D-01
MO Center= 1.7D+00, 2.4D-08, -1.7D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.562877 2 N s 126 0.387521 2 N s
23 -0.232649 1 Ce px 20 -0.189204 1 Ce px
118 -0.187367 2 N s
Vector 16 Occ=2.000000D+00 E=-4.131720D-01
MO Center= 1.0D+00, 1.1D-05, 4.3D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.702495 1 Ce fxxy 70 -0.512985 1 Ce fyzz
73 0.483569 1 Ce fxxy 83 0.399271 1 Ce fxxy
80 -0.353090 1 Ce fyzz 51 0.332614 1 Ce dxy
90 -0.300356 1 Ce fyzz 124 0.277671 2 N py
128 0.256439 2 N py 57 0.251590 1 Ce dxy
Vector 17 Occ=2.000000D+00 E=-4.078279D-01
MO Center= 1.4D+00, 1.2D-06, 3.1D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.458740 1 Ce dxz 58 0.340715 1 Ce dxz
64 0.334562 1 Ce fxxz 125 0.330321 2 N pz
129 0.306654 2 N pz 74 0.232957 1 Ce fxxz
121 0.219577 2 N pz 84 0.194866 1 Ce fxxz
Vector 18 Occ=2.000000D+00 E=-4.074251D-01
MO Center= 1.4D+00, -1.8D-05, -3.4D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.353790 2 N px 50 0.326299 1 Ce dxx
127 -0.302858 2 N px 119 -0.236791 2 N px
56 0.210870 1 Ce dxx 67 -0.206442 1 Ce fxzz
53 -0.193754 1 Ce dyy 55 -0.178374 1 Ce dzz
130 -0.171816 2 N s 65 -0.152913 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-3.247057D-01
MO Center= 1.4D-01, 9.3D-06, -2.8D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.932456 1 Ce fyzz 63 -0.711332 1 Ce fxxy
80 0.640165 1 Ce fyzz 90 0.535822 1 Ce fyzz
73 -0.484855 1 Ce fxxy 51 0.445206 1 Ce dxy
83 -0.402056 1 Ce fxxy 57 0.340269 1 Ce dxy
100 0.257961 1 Ce fyzz 93 -0.204277 1 Ce fxxy
Vector 20 Occ=0.000000D+00 E=-3.014042D-01
MO Center= -1.3D-01, 5.7D-06, -5.0D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.274944 1 Ce fyyz 79 0.881547 1 Ce fyyz
89 0.748776 1 Ce fyyz 64 -0.414409 1 Ce fxxz
99 0.399619 1 Ce fyyz 71 -0.286765 1 Ce fzzz
74 -0.284835 1 Ce fxxz 84 -0.239520 1 Ce fxxz
81 -0.197631 1 Ce fzzz 52 0.172194 1 Ce dxz
Vector 21 Occ=0.000000D+00 E=-3.004160D-01
MO Center= -2.0D-01, 4.1D-06, -8.9D-06, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.761607 1 Ce fxxy 70 0.758740 1 Ce fyzz
73 0.525063 1 Ce fxxy 80 0.525362 1 Ce fyzz
68 -0.505746 1 Ce fyyy 83 0.444692 1 Ce fxxy
90 0.441870 1 Ce fyzz 78 -0.348859 1 Ce fyyy
51 -0.314463 1 Ce dxy 88 -0.299669 1 Ce fyyy
Vector 22 Occ=0.000000D+00 E=-2.979828D-01
MO Center= -2.9D-01, -7.5D-07, 7.6D-06, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.978441 1 Ce fxzz 65 -0.803703 1 Ce fxyy
77 0.674967 1 Ce fxzz 87 0.571289 1 Ce fxzz
75 -0.557526 1 Ce fxyy 85 -0.478351 1 Ce fxyy
97 0.327928 1 Ce fxzz 95 -0.288735 1 Ce fxyy
55 -0.276452 1 Ce dzz 53 0.236998 1 Ce dyy
Vector 23 Occ=0.000000D+00 E=-2.943494D-01
MO Center= -3.1D-01, -3.5D-04, 1.0D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.706063 1 Ce fxyz 76 1.179875 1 Ce fxyz
86 1.012310 1 Ce fxyz 96 0.618028 1 Ce fxyz
54 -0.590474 1 Ce dyz 60 -0.433079 1 Ce dyz
36 0.171664 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.939760D-01
MO Center= -3.2D-01, 3.5D-04, 4.9D-06, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.078178 1 Ce fxxz 74 0.742596 1 Ce fxxz
84 0.628655 1 Ce fxxz 52 -0.454518 1 Ce dxz
71 -0.418822 1 Ce fzzz 58 -0.357186 1 Ce dxz
94 0.340945 1 Ce fxxz 81 -0.290068 1 Ce fzzz
91 -0.252752 1 Ce fzzz 69 0.181375 1 Ce fyyz
Vector 25 Occ=0.000000D+00 E=-2.873023D-01
MO Center= -3.5D-01, -1.1D-07, -2.5D-06, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.751937 1 Ce fxyy 67 0.611454 1 Ce fxzz
75 0.514293 1 Ce fxyy 62 -0.456128 1 Ce fxxx
85 0.437220 1 Ce fxyy 77 0.416454 1 Ce fxzz
87 0.347951 1 Ce fxzz 72 -0.319275 1 Ce fxxx
82 -0.288224 1 Ce fxxx 50 0.283800 1 Ce dxx
Vector 26 Occ=0.000000D+00 E=-2.705821D-01
MO Center= -6.7D-01, -1.2D-06, -3.9D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.674405 1 Ce s 26 -0.551294 1 Ce px
95 0.255167 1 Ce fxyy 23 0.236291 1 Ce px
65 0.236333 1 Ce fxyy 5 0.232161 1 Ce s
97 0.224396 1 Ce fxzz 8 -0.198721 1 Ce s
4 -0.168604 1 Ce s 59 0.166051 1 Ce dyy
Vector 27 Occ=0.000000D+00 E=-2.574252D-01
MO Center= 3.7D-02, 6.0D-07, 6.3D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.540521 1 Ce fxyy 55 -0.462363 1 Ce dzz
67 -0.461512 1 Ce fxzz 53 0.448654 1 Ce dyy
61 -0.408841 1 Ce dzz 59 0.379038 1 Ce dyy
75 0.374388 1 Ce fxyy 77 -0.319944 1 Ce fxzz
85 0.298419 1 Ce fxyy 87 -0.255783 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.543816D-01
MO Center= 5.7D-02, 3.0D-07, 3.7D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.136181 1 Ce fxyz 54 0.871083 1 Ce dyz
76 0.786816 1 Ce fxyz 60 0.765054 1 Ce dyz
86 0.633792 1 Ce fxyz 36 -0.249107 1 Ce dyz
96 0.220535 1 Ce fxyz 48 0.184586 1 Ce dyz
42 -0.164949 1 Ce dyz
Vector 29 Occ=0.000000D+00 E=-2.033715D-01
MO Center= -1.2D-01, -7.7D-06, -1.5D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.980878 1 Ce py 57 -0.728078 1 Ce dxy
51 -0.633826 1 Ce dxy 24 -0.477257 1 Ce py
100 -0.395448 1 Ce fyzz 30 0.385424 1 Ce py
98 -0.355782 1 Ce fyyy 63 -0.341704 1 Ce fxxy
93 -0.325488 1 Ce fxxy 128 0.255785 2 N py
Vector 30 Occ=0.000000D+00 E=-2.025421D-01
MO Center= -1.0D-01, -1.9D-06, 2.7D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.969182 1 Ce pz 58 -0.711363 1 Ce dxz
52 -0.613140 1 Ce dxz 25 -0.469460 1 Ce pz
64 -0.449915 1 Ce fxxz 31 0.384673 1 Ce pz
94 -0.359042 1 Ce fxxz 99 -0.358695 1 Ce fyyz
101 -0.351628 1 Ce fzzz 74 -0.314036 1 Ce fxxz
Vector 31 Occ=0.000000D+00 E=-1.707246D-01
MO Center= -6.0D-01, 1.1D-06, -2.4D-07, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.849308 1 Ce px 29 0.809081 1 Ce px
9 0.573132 1 Ce s 130 -0.542719 2 N s
23 -0.508544 1 Ce px 126 0.452008 2 N s
56 -0.445579 1 Ce dxx 92 -0.368430 1 Ce fxxx
97 -0.311377 1 Ce fxzz 95 -0.302919 1 Ce fxyy
Vector 32 Occ=0.000000D+00 E=-1.326593D-01
MO Center= 2.9D-01, 2.0D-06, -4.3D-07, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.877590 1 Ce py 27 0.667723 1 Ce py
51 0.591788 1 Ce dxy 57 0.501839 1 Ce dxy
24 -0.374810 1 Ce py 93 -0.362060 1 Ce fxxy
132 -0.257862 2 N py 128 -0.251559 2 N py
63 0.239674 1 Ce fxxy 98 -0.213043 1 Ce fyyy
Vector 33 Occ=0.000000D+00 E=-1.316128D-01
MO Center= 2.7D-01, 8.9D-08, -1.3D-07, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.884834 1 Ce pz 28 0.637994 1 Ce pz
52 0.583761 1 Ce dxz 58 0.488829 1 Ce dxz
25 -0.365726 1 Ce pz 94 -0.330616 1 Ce fxxz
64 0.279588 1 Ce fxxz 133 -0.256970 2 N pz
129 -0.245638 2 N pz 101 -0.206098 1 Ce fzzz
Vector 34 Occ=0.000000D+00 E=-7.989466D-02
MO Center= 4.7D-01, 2.9D-06, -2.3D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.520885 1 Ce s 10 -2.513604 1 Ce s
56 -0.567812 1 Ce dxx 26 -0.498914 1 Ce px
59 -0.385734 1 Ce dyy 61 -0.380502 1 Ce dzz
29 -0.344149 1 Ce px 8 -0.316453 1 Ce s
50 -0.284121 1 Ce dxx 126 0.203688 2 N s
Vector 35 Occ=0.000000D+00 E=-5.522141D-02
MO Center= -6.8D-01, 2.7D-06, -6.2D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.118338 1 Ce s 130 -1.990650 2 N s
29 1.691869 1 Ce px 10 -1.059285 1 Ce s
131 0.851490 2 N px 61 -0.667957 1 Ce dzz
59 -0.661696 1 Ce dyy 126 -0.543678 2 N s
56 0.503060 1 Ce dxx 127 0.278499 2 N px
Vector 36 Occ=0.000000D+00 E= 3.417611D-02
MO Center= 2.0D+00, 1.5D-05, 1.6D-07, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.145834 1 Ce py 93 -2.136176 1 Ce fxxy
98 -2.089909 1 Ce fyyy 100 -2.088086 1 Ce fyzz
24 -1.317192 1 Ce py 132 -1.314740 2 N py
128 0.395861 2 N py 51 0.327357 1 Ce dxy
83 -0.298506 1 Ce fxxy 88 -0.287943 1 Ce fyyy
Vector 37 Occ=0.000000D+00 E= 3.521806D-02
MO Center= 2.0D+00, 8.8D-08, -7.8D-07, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.988729 1 Ce pz 94 -2.069106 1 Ce fxxz
99 -2.027268 1 Ce fyyz 101 -2.032017 1 Ce fzzz
133 -1.330154 2 N pz 25 -1.269188 1 Ce pz
129 0.402425 2 N pz 52 0.326941 1 Ce dxz
84 -0.290838 1 Ce fxxz 89 -0.280289 1 Ce fyyz
Vector 38 Occ=0.000000D+00 E= 3.866567D-02
MO Center= -1.8D-01, -1.4D-05, -2.6D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.886509 1 Ce py 93 -3.240744 1 Ce fxxy
98 -3.146799 1 Ce fyyy 100 -3.154633 1 Ce fyzz
24 -2.188896 1 Ce py 30 -1.593698 1 Ce py
132 0.861903 2 N py 88 -0.407730 1 Ce fyyy
90 -0.403742 1 Ce fyzz 83 -0.373767 1 Ce fxxy
Vector 39 Occ=0.000000D+00 E= 3.987546D-02
MO Center= -2.0D-01, 4.9D-07, -4.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.018216 1 Ce pz 94 -3.289211 1 Ce fxxz
99 -3.199955 1 Ce fyyz 101 -3.208222 1 Ce fzzz
25 -2.221284 1 Ce pz 31 -1.594011 1 Ce pz
133 0.834121 2 N pz 89 -0.415753 1 Ce fyyz
91 -0.414445 1 Ce fzzz 84 -0.381895 1 Ce fxxz
Vector 40 Occ=0.000000D+00 E= 4.128768D-02
MO Center= 8.4D-01, -5.2D-06, 4.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.117125 2 N s 9 -4.651931 1 Ce s
126 -3.376143 2 N s 29 -1.926924 1 Ce px
26 0.922139 1 Ce px 131 -0.822944 2 N px
56 0.750311 1 Ce dxx 61 0.687470 1 Ce dzz
59 0.681472 1 Ce dyy 122 0.557723 2 N s
Vector 41 Occ=0.000000D+00 E= 5.429546D-02
MO Center= 2.0D+00, -3.1D-08, 1.3D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.920117 1 Ce s 59 -2.934313 1 Ce dyy
61 -2.945249 1 Ce dzz 56 -2.647494 1 Ce dxx
10 -2.072342 1 Ce s 131 -1.711907 2 N px
130 1.485977 2 N s 8 -1.009327 1 Ce s
126 -0.952689 2 N s 53 -0.746072 1 Ce dyy
Vector 42 Occ=0.000000D+00 E= 8.539403D-02
MO Center= 3.6D-01, 5.3D-07, -5.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.959877 1 Ce s 26 5.493919 1 Ce px
56 -3.451323 1 Ce dxx 10 -3.251637 1 Ce s
59 -3.101892 1 Ce dyy 61 -3.112515 1 Ce dzz
130 -2.625539 2 N s 131 2.182674 2 N px
92 -2.131267 1 Ce fxxx 95 -2.117411 1 Ce fxyy
Vector 43 Occ=0.000000D+00 E= 1.361856D-01
MO Center= -1.2D-01, -6.4D-07, 2.4D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.137799 1 Ce dyy 61 -0.986126 1 Ce dzz
112 -0.478666 1 Ce gyyyy 116 0.476775 1 Ce gzzzz
107 0.461398 1 Ce gxxzz 105 -0.440231 1 Ce gxxyy
49 0.300362 1 Ce dzz 47 -0.298149 1 Ce dyy
9 -0.244509 1 Ce s 55 0.207893 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.366195D-01
MO Center= -1.2D-01, -7.0D-07, 1.5D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.123995 1 Ce dyz 113 -0.960071 1 Ce gyyyz
115 -0.957980 1 Ce gyzzz 106 -0.901234 1 Ce gxxyz
48 -0.598802 1 Ce dyz 54 -0.396446 1 Ce dyz
42 0.296914 1 Ce dyz 36 0.259435 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 1.846164D-01
MO Center= 1.1D-02, -7.5D-06, -8.0D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 7.281718 1 Ce px 9 -4.186535 1 Ce s
92 -3.718831 1 Ce fxxx 95 -2.853477 1 Ce fxyy
97 -2.851895 1 Ce fxzz 61 1.979258 1 Ce dzz
59 1.937141 1 Ce dyy 126 1.692557 2 N s
23 -1.678712 1 Ce px 29 -0.926166 1 Ce px
Vector 46 Occ=0.000000D+00 E= 2.003784D-01
MO Center= 1.2D-01, 9.0D-06, 2.1D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.750174 1 Ce dxy 108 -1.052456 1 Ce gxyyy
110 -1.046597 1 Ce gxyzz 27 1.037153 1 Ce py
132 -1.020269 2 N py 103 -0.899523 1 Ce gxxxy
93 -0.714818 1 Ce fxxy 45 -0.583298 1 Ce dxy
30 0.464045 1 Ce py 24 -0.330152 1 Ce py
Vector 47 Occ=0.000000D+00 E= 2.005303D-01
MO Center= 1.3D-01, 2.3D-07, 1.0D-06, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.752079 1 Ce dxz 28 1.074428 1 Ce pz
109 -1.049510 1 Ce gxyyz 111 -1.049611 1 Ce gxzzz
133 -1.025033 2 N pz 104 -0.897808 1 Ce gxxxz
94 -0.728812 1 Ce fxxz 46 -0.583610 1 Ce dxz
31 0.462713 1 Ce pz 25 -0.338417 1 Ce pz
Vector 48 Occ=0.000000D+00 E= 2.513374D-01
MO Center= 8.8D-01, -1.0D-06, 4.0D-07, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.281213 1 Ce px 130 -8.487372 2 N s
95 -6.233993 1 Ce fxyy 97 -6.242809 1 Ce fxzz
92 -6.117794 1 Ce fxxx 23 -6.052456 1 Ce px
9 4.268755 1 Ce s 56 4.164999 1 Ce dxx
131 3.483497 2 N px 126 -1.969217 2 N s
Vector 49 Occ=0.000000D+00 E= 3.389317D-01
MO Center= -3.5D-02, -4.7D-05, -5.7D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.946569 1 Ce fxyy 97 -1.917253 1 Ce fxzz
65 -0.478680 1 Ce fxyy 67 0.477293 1 Ce fxzz
85 -0.284647 1 Ce fxyy 87 0.285884 1 Ce fxzz
75 -0.231648 1 Ce fxyy 77 0.230463 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.389788D-01
MO Center= -1.3D-01, 4.8D-05, -6.5D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.380849 1 Ce fyzz 98 -0.842503 1 Ce fyyy
70 -0.586843 1 Ce fyzz 90 -0.344396 1 Ce fyzz
80 -0.284267 1 Ce fyzz 110 -0.218710 1 Ce gxyzz
68 0.196690 1 Ce fyyy
Vector 51 Occ=0.000000D+00 E= 3.403633D-01
MO Center= -1.3D-01, -2.3D-05, -6.0D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.474753 1 Ce fyyz 101 -0.747678 1 Ce fzzz
69 -0.594448 1 Ce fyyz 89 -0.338015 1 Ce fyyz
79 -0.286805 1 Ce fyyz 109 -0.207140 1 Ce gxyyz
71 0.195604 1 Ce fzzz
Vector 52 Occ=0.000000D+00 E= 3.404265D-01
MO Center= -3.3D-02, 2.3D-05, 1.7D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.863420 1 Ce fxyz 66 -0.959207 1 Ce fxyz
86 -0.577207 1 Ce fxyz 76 -0.464170 1 Ce fxyz
106 -0.288439 1 Ce gxxyz 144 0.158912 2 N dyz
Vector 53 Occ=0.000000D+00 E= 4.246314D-01
MO Center= 1.2D-01, -2.4D-06, -5.6D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.634561 1 Ce fxxy 57 1.064872 1 Ce dxy
98 -0.662656 1 Ce fyyy 100 -0.639346 1 Ce fyzz
63 -0.583717 1 Ce fxxy 103 -0.539684 1 Ce gxxxy
128 -0.311213 2 N py 132 -0.309070 2 N py
27 0.295696 1 Ce py 24 -0.272658 1 Ce py
Vector 54 Occ=0.000000D+00 E= 4.281197D-01
MO Center= 1.2D-01, -6.4D-07, -2.9D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.737634 1 Ce fxxz 58 1.064298 1 Ce dxz
64 -0.592882 1 Ce fxxz 101 -0.564964 1 Ce fzzz
104 -0.551425 1 Ce gxxxz 99 -0.516490 1 Ce fyyz
129 -0.311817 2 N pz 133 -0.307857 2 N pz
74 -0.270231 1 Ce fxxz 25 -0.237913 1 Ce pz
Vector 55 Occ=0.000000D+00 E= 5.165805D-01
MO Center= -6.7D-01, -2.4D-06, -6.5D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.531156 1 Ce s 56 -4.584427 1 Ce dxx
26 4.250653 1 Ce px 59 -3.766114 1 Ce dyy
61 -3.769438 1 Ce dzz 92 -3.636533 1 Ce fxxx
126 2.514659 2 N s 95 -1.883013 1 Ce fxyy
97 -1.888991 1 Ce fxzz 8 -1.810386 1 Ce s
Vector 56 Occ=0.000000D+00 E= 5.324023D-01
MO Center= -6.1D-02, 1.8D-06, -1.9D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.917179 1 Ce py 98 -9.437723 1 Ce fyyy
100 -9.448217 1 Ce fyzz 93 -9.261003 1 Ce fxxy
24 -2.307175 1 Ce py 83 -1.847610 1 Ce fxxy
88 -1.837971 1 Ce fyyy 90 -1.838723 1 Ce fyzz
21 1.320790 1 Ce py 30 -0.847860 1 Ce py
Vector 57 Occ=0.000000D+00 E= 5.342141D-01
MO Center= -6.0D-02, -4.6D-08, 5.8D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.913611 1 Ce pz 99 -9.435698 1 Ce fyyz
101 -9.449327 1 Ce fzzz 94 -9.234290 1 Ce fxxz
25 -2.300447 1 Ce pz 84 -1.853491 1 Ce fxxz
89 -1.841941 1 Ce fyyz 91 -1.839492 1 Ce fzzz
22 1.320495 1 Ce pz 31 -0.845262 1 Ce pz
Vector 58 Occ=0.000000D+00 E= 5.699544D-01
MO Center= 1.6D+00, 3.1D-06, -7.5D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.357615 2 N s 130 -4.981637 2 N s
9 3.822727 1 Ce s 122 -3.275520 2 N s
140 -1.734964 2 N dxx 143 -1.646043 2 N dyy
145 -1.651330 2 N dzz 29 1.221831 1 Ce px
131 0.907171 2 N px 92 0.833629 1 Ce fxxx
Vector 59 Occ=0.000000D+00 E= 6.488160D-01
MO Center= 1.2D+00, 5.8D-07, 2.0D-07, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 22.768988 1 Ce px 95 -11.191129 1 Ce fxyy
97 -11.182842 1 Ce fxzz 92 -10.319670 1 Ce fxxx
23 -5.816617 1 Ce px 130 -4.193956 2 N s
9 3.588346 1 Ce s 131 2.476097 2 N px
56 1.461830 1 Ce dxx 127 -1.222149 2 N px
Vector 60 Occ=0.000000D+00 E= 6.697719D-01
MO Center= -9.1D-02, 4.6D-07, -1.3D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.690641 2 N s 26 -4.786380 1 Ce px
23 2.777623 1 Ce px 56 -2.615674 1 Ce dxx
95 2.333189 1 Ce fxyy 97 2.338498 1 Ce fxzz
127 -2.263625 2 N px 122 -1.825263 2 N s
92 -1.441859 1 Ce fxxx 9 -1.170082 1 Ce s
Vector 61 Occ=0.000000D+00 E= 7.186325D-01
MO Center= 2.1D+00, -1.8D-06, -6.1D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.872101 2 N py 27 1.768098 1 Ce py
98 -0.948472 1 Ce fyyy 100 -0.949643 1 Ce fyzz
132 0.925744 2 N py 124 0.884631 2 N py
24 -0.550967 1 Ce py 30 -0.368694 1 Ce py
103 0.260294 1 Ce gxxxy 120 0.239969 2 N py
Vector 62 Occ=0.000000D+00 E= 7.225536D-01
MO Center= 2.1D+00, 4.9D-07, 7.4D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.872818 2 N pz 28 1.759398 1 Ce pz
99 -0.943016 1 Ce fyyz 101 -0.944445 1 Ce fzzz
133 0.924025 2 N pz 125 0.882779 2 N pz
25 -0.550685 1 Ce pz 31 -0.367302 1 Ce pz
104 0.253973 1 Ce gxxxz 121 0.239848 2 N pz
Vector 63 Occ=0.000000D+00 E= 7.473488D-01
MO Center= 1.6D+00, -1.3D-06, -2.0D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.957192 1 Ce px 95 -10.922582 1 Ce fxyy
97 -10.929981 1 Ce fxzz 92 -8.340803 1 Ce fxxx
23 -5.404705 1 Ce px 126 -5.280959 2 N s
56 4.487681 1 Ce dxx 130 -4.471416 2 N s
127 3.646089 2 N px 102 1.263523 1 Ce gxxxx
Vector 64 Occ=0.000000D+00 E= 8.866647D-01
MO Center= 1.2D+00, -4.6D-07, 6.7D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.517178 1 Ce gxxyz 144 1.389779 2 N dyz
96 -0.795385 1 Ce fxyz 54 -0.290641 1 Ce dyz
113 -0.273017 1 Ce gyyyz 115 -0.263546 1 Ce gyzzz
60 -0.256707 1 Ce dyz 66 0.187204 1 Ce fxyz
Vector 65 Occ=0.000000D+00 E= 8.867495D-01
MO Center= 1.2D+00, -3.5D-07, 6.8D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.763986 1 Ce gxxyy 107 -1.752680 1 Ce gxxzz
143 0.717907 2 N dyy 145 -0.671203 2 N dzz
95 -0.427136 1 Ce fxyy 97 0.367514 1 Ce fxzz
Vector 66 Occ=0.000000D+00 E= 1.010348D+00
MO Center= 7.5D-01, 2.3D-07, 3.9D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.878200 1 Ce gxxxy 51 -1.395570 1 Ce dxy
93 -1.336219 1 Ce fxxy 141 -1.138604 2 N dxy
27 0.762205 1 Ce py 57 -0.698015 1 Ce dxy
98 -0.386970 1 Ce fyyy 100 -0.385814 1 Ce fyzz
108 -0.340521 1 Ce gxyyy 110 -0.297042 1 Ce gxyzz
Vector 67 Occ=0.000000D+00 E= 1.014421D+00
MO Center= 7.5D-01, 2.6D-07, 1.4D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.904689 1 Ce gxxxz 52 -1.419426 1 Ce dxz
94 -1.313689 1 Ce fxxz 142 -1.132849 2 N dxz
28 0.743787 1 Ce pz 58 -0.701723 1 Ce dxz
99 -0.380795 1 Ce fyyz 101 -0.377739 1 Ce fzzz
109 -0.310407 1 Ce gxyyz 111 -0.310608 1 Ce gxzzz
Vector 68 Occ=0.000000D+00 E= 1.086196D+00
MO Center= -1.0D-01, -1.3D-06, 5.6D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 3.021799 1 Ce gyyyz 115 -2.878139 1 Ce gyzzz
114 0.316624 1 Ce gyyzz
Vector 69 Occ=0.000000D+00 E= 1.086212D+00
MO Center= -1.0D-01, -1.3D-06, 6.4D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.358330 1 Ce gyyzz 112 -0.807007 1 Ce gyyyy
116 -0.734466 1 Ce gzzzz 8 -0.324937 1 Ce s
113 -0.218296 1 Ce gyyyz 115 0.210828 1 Ce gyzzz
53 0.181066 1 Ce dyy 7 -0.169587 1 Ce s
50 0.152130 1 Ce dxx
Vector 70 Occ=0.000000D+00 E= 1.099555D+00
MO Center= -7.1D-02, 9.3D-07, 2.8D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.241143 1 Ce gxyzz 108 -2.115112 1 Ce gxyyy
109 -0.202254 1 Ce gxyyz
Vector 71 Occ=0.000000D+00 E= 1.099891D+00
MO Center= -7.1D-02, 8.8D-07, 3.0D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.288735 1 Ce gxyyz 111 -2.067673 1 Ce gxzzz
110 0.201740 1 Ce gxyzz
Vector 72 Occ=0.000000D+00 E= 1.145911D+00
MO Center= -1.1D-01, -2.3D-07, 1.8D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.299814 1 Ce dyy 55 -3.246645 1 Ce dzz
112 -2.827577 1 Ce gyyyy 116 2.794005 1 Ce gzzzz
107 2.366291 1 Ce gxxzz 105 -2.268948 1 Ce gxxyy
59 0.719880 1 Ce dyy 61 -0.690799 1 Ce dzz
47 -0.505425 1 Ce dyy 49 0.493762 1 Ce dzz
Vector 73 Occ=0.000000D+00 E= 1.147067D+00
MO Center= -1.1D-01, -2.7D-07, 1.6D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 6.550831 1 Ce dyz 115 -5.662759 1 Ce gyzzz
113 -5.586573 1 Ce gyyyz 106 -4.627128 1 Ce gxxyz
60 1.409842 1 Ce dyz 48 -1.000939 1 Ce dyz
36 -0.571434 1 Ce dyz 42 0.180306 1 Ce dyz
Vector 74 Occ=0.000000D+00 E= 1.200386D+00
MO Center= -7.1D-02, 2.9D-07, 9.5D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -6.206425 1 Ce gxyzz 108 -6.167994 1 Ce gxyyy
51 6.041881 1 Ce dxy 103 -3.831090 1 Ce gxxxy
57 1.831038 1 Ce dxy 27 1.046300 1 Ce py
45 -0.923171 1 Ce dxy 100 -0.589851 1 Ce fyzz
98 -0.584281 1 Ce fyyy 33 -0.530791 1 Ce dxy
Vector 75 Occ=0.000000D+00 E= 1.200905D+00
MO Center= -7.0D-02, 2.1D-07, 3.3D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -6.153133 1 Ce gxyyz 111 -6.183434 1 Ce gxzzz
52 6.034497 1 Ce dxz 104 -3.827523 1 Ce gxxxz
58 1.827921 1 Ce dxz 28 1.049599 1 Ce pz
46 -0.920930 1 Ce dxz 99 -0.586338 1 Ce fyyz
101 -0.585546 1 Ce fzzz 34 -0.530221 1 Ce dxz
Vector 76 Occ=0.000000D+00 E= 1.233020D+00
MO Center= 4.9D-01, -1.8D-07, -2.6D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.424986 1 Ce gxxyy 26 -2.061662 1 Ce px
114 -1.515702 1 Ce gyyzz 23 1.403371 1 Ce px
130 1.326542 2 N s 50 -1.302620 1 Ce dxx
107 -1.287991 1 Ce gxxzz 9 -1.262939 1 Ce s
95 1.136776 1 Ce fxyy 55 1.124871 1 Ce dzz
Vector 77 Occ=0.000000D+00 E= 1.234378D+00
MO Center= 6.3D-01, -2.7D-07, 6.2D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.589995 1 Ce gxxyz 144 -1.117596 2 N dyz
54 -0.795804 1 Ce dyz 96 0.681438 1 Ce fxyz
115 -0.344840 1 Ce gyzzz 113 -0.319863 1 Ce gyyyz
66 -0.165216 1 Ce fxyz
Vector 78 Occ=0.000000D+00 E= 1.236562D+00
MO Center= 2.3D-01, 9.8D-08, 3.1D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.315282 1 Ce gxxzz 26 -3.555121 1 Ce px
114 -2.526938 1 Ce gyyzz 23 2.365931 1 Ce px
130 2.270599 2 N s 50 -2.197383 1 Ce dxx
9 -2.184857 1 Ce s 97 1.645471 1 Ce fxzz
53 1.444286 1 Ce dyy 116 -1.406678 1 Ce gzzzz
Vector 79 Occ=0.000000D+00 E= 1.421884D+00
MO Center= 7.5D-01, 5.2D-07, 9.1D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.912323 1 Ce px 126 4.727525 2 N s
92 -4.655087 1 Ce fxxx 95 -3.157981 1 Ce fxyy
97 -3.151191 1 Ce fxzz 127 -2.438333 2 N px
85 -2.254720 1 Ce fxyy 87 -2.257351 1 Ce fxzz
23 1.982719 1 Ce px 105 -1.944274 1 Ce gxxyy
Vector 80 Occ=0.000000D+00 E= 1.604915D+00
MO Center= -1.1D-01, -2.3D-08, -6.6D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.364724 1 Ce py 24 10.327802 1 Ce py
98 -10.346610 1 Ce fyyy 93 -10.289230 1 Ce fxxy
100 -10.339295 1 Ce fyzz 83 -6.853575 1 Ce fxxy
88 -6.868504 1 Ce fyyy 90 -6.882761 1 Ce fyzz
18 -1.930722 1 Ce py 73 -1.085154 1 Ce fxxy
Vector 81 Occ=0.000000D+00 E= 1.607223D+00
MO Center= -1.1D-01, 5.4D-08, -1.6D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.362332 1 Ce pz 25 10.334425 1 Ce pz
94 -10.304833 1 Ce fxxz 99 -10.349790 1 Ce fyyz
101 -10.340702 1 Ce fzzz 84 -6.855256 1 Ce fxxz
89 -6.861821 1 Ce fyyz 91 -6.879900 1 Ce fzzz
19 -1.932846 1 Ce pz 74 -1.086833 1 Ce fxxz
Vector 82 Occ=0.000000D+00 E= 1.653982D+00
MO Center= 1.1D+00, -4.2D-08, -7.7D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.223792 1 Ce gxxxy 51 -2.554564 1 Ce dxy
93 2.357093 1 Ce fxxy 141 2.023627 2 N dxy
128 -0.998592 2 N py 83 0.924268 1 Ce fxxy
27 -0.795167 1 Ce py 24 -0.570824 1 Ce py
45 0.452141 1 Ce dxy 108 0.429340 1 Ce gxyyy
Vector 83 Occ=0.000000D+00 E= 1.659012D+00
MO Center= 1.1D+00, 1.2D-07, 7.6D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.207682 1 Ce gxxxz 52 -2.538209 1 Ce dxz
94 2.301510 1 Ce fxxz 142 2.028314 2 N dxz
129 -1.000863 2 N pz 84 0.882097 1 Ce fxxz
28 -0.696795 1 Ce pz 25 -0.512013 1 Ce pz
46 0.449049 1 Ce dxz 109 0.421756 1 Ce gxyyz
Vector 84 Occ=0.000000D+00 E= 1.704483D+00
MO Center= -4.2D-01, -2.8D-07, -1.9D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 19.924139 1 Ce px 92 -12.851547 1 Ce fxxx
95 -10.928865 1 Ce fxyy 97 -10.916642 1 Ce fxzz
23 5.965871 1 Ce px 85 -5.473446 1 Ce fxyy
87 -5.497239 1 Ce fxzz 82 -5.393808 1 Ce fxxx
9 4.770803 1 Ce s 102 -2.926028 1 Ce gxxxx
Vector 85 Occ=0.000000D+00 E= 1.775252D+00
MO Center= -1.0D-01, -1.0D-07, -1.1D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.026849 1 Ce fyzz 100 -1.545038 1 Ce fyzz
88 -1.045045 1 Ce fyyy 70 -1.034690 1 Ce fyzz
80 -0.893278 1 Ce fyzz 98 0.461301 1 Ce fyyy
68 0.345155 1 Ce fyyy 78 0.292427 1 Ce fyyy
Vector 86 Occ=0.000000D+00 E= 1.777347D+00
MO Center= -1.0D-01, -1.3D-07, 1.2D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.101895 1 Ce fyyz 99 -1.466369 1 Ce fyyz
69 -1.039938 1 Ce fyyz 91 -0.968934 1 Ce fzzz
79 -0.889859 1 Ce fyyz 101 0.537886 1 Ce fzzz
71 0.341661 1 Ce fzzz 81 0.299734 1 Ce fzzz
Vector 87 Occ=0.000000D+00 E= 1.805167D+00
MO Center= -8.9D-02, 1.9D-07, -1.7D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.513359 1 Ce fxyy 87 -2.487929 1 Ce fxzz
97 1.304248 1 Ce fxzz 95 -1.267275 1 Ce fxyy
65 -0.840757 1 Ce fxyy 67 0.840638 1 Ce fxzz
75 -0.722544 1 Ce fxyy 77 0.722939 1 Ce fxzz
Vector 88 Occ=0.000000D+00 E= 1.808127D+00
MO Center= -8.9D-02, 4.6D-07, 5.3D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.001168 1 Ce fxyz 96 -2.568903 1 Ce fxyz
66 -1.682510 1 Ce fxyz 76 -1.448134 1 Ce fxyz
106 -0.262992 1 Ce gxxyz 144 0.224991 2 N dyz
Vector 89 Occ=0.000000D+00 E= 1.874968D+00
MO Center= -1.0D-01, -1.2D-05, -3.0D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.124410 1 Ce fxxy 93 -2.537124 1 Ce fxxy
103 -1.724332 1 Ce gxxxy 63 -0.997878 1 Ce fxxy
88 -0.907865 1 Ce fyyy 90 -0.899641 1 Ce fyzz
73 -0.887605 1 Ce fxxy 141 -0.749624 2 N dxy
98 0.673490 1 Ce fyyy 100 0.670412 1 Ce fyzz
Vector 90 Occ=0.000000D+00 E= 1.877864D+00
MO Center= 8.5D-01, 1.2D-05, -1.7D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.673537 1 Ce px 95 -10.530138 1 Ce fxyy
97 -10.543331 1 Ce fxzz 126 -9.249931 2 N s
92 -5.195460 1 Ce fxxx 82 -4.792067 1 Ce fxxx
56 4.358024 1 Ce dxx 127 4.126705 2 N px
23 4.010420 1 Ce px 102 3.559811 1 Ce gxxxx
Vector 91 Occ=0.000000D+00 E= 1.878936D+00
MO Center= -1.0D-01, -5.0D-07, 1.8D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.138368 1 Ce fxxz 94 -2.515698 1 Ce fxxz
104 -1.715024 1 Ce gxxxz 64 -1.000354 1 Ce fxxz
91 -0.906117 1 Ce fzzz 74 -0.889183 1 Ce fxxz
89 -0.843989 1 Ce fyyz 142 -0.748709 2 N dxz
101 0.698986 1 Ce fzzz 99 0.668760 1 Ce fyyz
Vector 92 Occ=0.000000D+00 E= 1.933695D+00
MO Center= 1.3D+00, 4.2D-07, 1.5D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.707552 2 N s 26 4.552024 1 Ce px
130 -3.135195 2 N s 95 -2.940572 1 Ce fxyy
97 -2.931479 1 Ce fxzz 143 -2.663935 2 N dyy
145 -2.669637 2 N dzz 122 -1.971837 2 N s
140 -1.941920 2 N dxx 9 1.919408 1 Ce s
Vector 93 Occ=0.000000D+00 E= 2.183918D+00
MO Center= 1.3D+00, 1.6D-07, 3.3D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.897856 1 Ce px 126 3.842714 2 N s
85 -3.128773 1 Ce fxyy 87 -3.126429 1 Ce fxzz
140 -2.472199 2 N dxx 130 -1.379390 2 N s
143 -1.224614 2 N dyy 145 -1.224973 2 N dzz
127 1.215134 2 N px 26 1.003807 1 Ce px
Vector 94 Occ=0.000000D+00 E= 2.308681D+00
MO Center= 2.0D-01, -2.6D-08, 2.9D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.854362 2 N s 102 4.744886 1 Ce gxxxx
105 3.951561 1 Ce gxxyy 107 3.947746 1 Ce gxxzz
8 -3.691803 1 Ce s 26 3.198482 1 Ce px
114 3.122544 1 Ce gyyzz 50 -3.066781 1 Ce dxx
127 2.988133 2 N px 44 2.186884 1 Ce dxx
Vector 95 Occ=0.000000D+00 E= 3.580818D+00
MO Center= -1.0D-01, -2.1D-07, -1.8D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.268109 1 Ce dyy 55 -6.209635 1 Ce dzz
107 3.748798 1 Ce gxxzz 112 -3.737566 1 Ce gyyyy
105 -3.700649 1 Ce gxxyy 116 3.705789 1 Ce gzzzz
47 -3.297301 1 Ce dyy 49 3.273568 1 Ce dzz
41 0.885573 1 Ce dyy 43 -0.875412 1 Ce dzz
Vector 96 Occ=0.000000D+00 E= 3.583008D+00
MO Center= -1.0D-01, 2.9D-07, -3.9D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.476561 1 Ce dyz 106 -7.448986 1 Ce gxxyz
113 -7.442737 1 Ce gyyyz 115 -7.441665 1 Ce gyzzz
48 -6.571126 1 Ce dyz 42 1.761413 1 Ce dyz
60 0.796208 1 Ce dyz 36 0.610548 1 Ce dyz
Vector 97 Occ=0.000000D+00 E= 3.657121D+00
MO Center= -2.1D-01, -1.8D-07, -4.3D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.119610 1 Ce dxy 103 -7.619041 1 Ce gxxxy
108 -7.222040 1 Ce gxyyy 110 -7.220904 1 Ce gxyzz
24 6.663122 1 Ce py 45 -6.269231 1 Ce dxy
88 -4.948052 1 Ce fyyy 90 -4.947030 1 Ce fyzz
83 -4.899097 1 Ce fxxy 27 4.491336 1 Ce py
Vector 98 Occ=0.000000D+00 E= 3.657273D+00
MO Center= -2.0D-01, 2.5D-08, -1.5D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.272838 1 Ce dxz 104 -7.715498 1 Ce gxxxz
109 -7.315517 1 Ce gxyyz 111 -7.314755 1 Ce gxzzz
46 -6.345817 1 Ce dxz 25 6.081081 1 Ce pz
89 -4.518190 1 Ce fyyz 91 -4.519078 1 Ce fzzz
84 -4.467293 1 Ce fxxz 28 4.131350 1 Ce pz
Vector 99 Occ=0.000000D+00 E= 3.702003D+00
MO Center= 4.0D-02, 2.4D-07, 4.8D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 17.963796 1 Ce py 83 -13.264786 1 Ce fxxy
88 -13.229037 1 Ce fyyy 90 -13.230433 1 Ce fyzz
27 10.907287 1 Ce py 21 7.574782 1 Ce py
98 -7.603252 1 Ce fyyy 100 -7.602406 1 Ce fyzz
93 -7.457905 1 Ce fxxy 18 -4.724433 1 Ce py
Vector 100 Occ=0.000000D+00 E= 3.703731D+00
MO Center= 2.9D-02, -3.5D-07, 1.5D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 18.163310 1 Ce pz 84 -13.411354 1 Ce fxxz
89 -13.376036 1 Ce fyyz 91 -13.377534 1 Ce fzzz
28 11.045867 1 Ce pz 99 -7.696571 1 Ce fyyz
101 -7.695865 1 Ce fzzz 22 7.653359 1 Ce pz
94 -7.556911 1 Ce fxxz 19 -4.775523 1 Ce pz
Vector 101 Occ=0.000000D+00 E= 3.722175D+00
MO Center= 2.0D+00, -3.6D-07, -3.6D-09, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.573159 2 N py 120 -1.293037 2 N py
51 -1.221990 1 Ce dxy 108 0.946580 1 Ce gxyyy
110 0.946578 1 Ce gxyzz 128 -0.935686 2 N py
24 -0.731548 1 Ce py 45 0.669601 1 Ce dxy
103 0.543418 1 Ce gxxxy 83 0.467663 1 Ce fxxy
Vector 102 Occ=0.000000D+00 E= 3.729465D+00
MO Center= 2.0D+00, -1.2D-08, -1.4D-08, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.576013 2 N pz 121 -1.293946 2 N pz
52 -1.050462 1 Ce dxz 129 -0.934259 2 N pz
109 0.844459 1 Ce gxyyz 111 0.844616 1 Ce gxzzz
25 -0.813031 1 Ce pz 46 0.580817 1 Ce dxz
84 0.528109 1 Ce fxxz 89 0.516865 1 Ce fyyz
Vector 103 Occ=0.000000D+00 E= 3.813595D+00
MO Center= -3.3D-01, 1.7D-07, 1.6D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 15.674627 1 Ce px 23 14.004740 1 Ce px
85 -11.415731 1 Ce fxyy 87 -11.417366 1 Ce fxzz
82 -11.268649 1 Ce fxxx 92 -9.753069 1 Ce fxxx
95 -9.248908 1 Ce fxyy 97 -9.248080 1 Ce fxzz
20 5.707841 1 Ce px 50 5.420485 1 Ce dxx
Vector 104 Occ=0.000000D+00 E= 3.820267D+00
MO Center= 3.2D-01, 1.3D-07, 2.6D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.786792 1 Ce px 26 9.920250 1 Ce px
82 -9.186160 1 Ce fxxx 85 -8.941975 1 Ce fxyy
87 -8.943654 1 Ce fxzz 50 -6.590406 1 Ce dxx
95 -6.399537 1 Ce fxyy 97 -6.398726 1 Ce fxzz
20 5.151590 1 Ce px 102 5.137653 1 Ce gxxxx
Vector 105 Occ=0.000000D+00 E= 4.243666D+00
MO Center= 1.6D+00, 7.3D-08, 1.7D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.326483 1 Ce px 26 5.582879 1 Ce px
82 -4.619754 1 Ce fxxx 85 -4.517670 1 Ce fxyy
87 -4.516638 1 Ce fxzz 95 -3.989778 1 Ce fxyy
97 -3.990418 1 Ce fxzz 102 2.829929 1 Ce gxxxx
20 2.110211 1 Ce px 123 2.014991 2 N px
Vector 106 Occ=0.000000D+00 E= 4.680074D+00
MO Center= 2.0D+00, -1.5D-07, -2.7D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.958604 2 N dyz 144 -0.971152 2 N dyz
106 0.487008 1 Ce gxxyz 96 0.353876 1 Ce fxyz
Vector 107 Occ=0.000000D+00 E= 4.680292D+00
MO Center= 2.0D+00, -1.4D-07, -3.9D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.986239 2 N dyy 139 -0.972274 2 N dzz
143 -0.492250 2 N dyy 145 0.478829 2 N dzz
107 -0.251082 1 Ce gxxzz 105 0.235587 1 Ce gxxyy
97 -0.189166 1 Ce fxzz 95 0.164478 1 Ce fxyy
Vector 108 Occ=0.000000D+00 E= 4.882932D+00
MO Center= 2.0D+00, -6.2D-09, 4.9D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.019931 2 N dxy 141 -1.448854 2 N dxy
103 -1.123315 1 Ce gxxxy 93 -1.105761 1 Ce fxxy
51 0.534207 1 Ce dxy 24 0.525276 1 Ce py
128 0.389319 2 N py 88 -0.322964 1 Ce fyyy
90 -0.323012 1 Ce fyzz 57 -0.295468 1 Ce dxy
Vector 109 Occ=0.000000D+00 E= 4.891011D+00
MO Center= 2.0D+00, 9.6D-08, 7.9D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.019937 2 N dxz 142 -1.448446 2 N dxz
104 -1.121837 1 Ce gxxxz 94 -1.103541 1 Ce fxxz
52 0.532832 1 Ce dxz 25 0.522273 1 Ce pz
129 0.389189 2 N pz 89 -0.320597 1 Ce fyyz
91 -0.320674 1 Ce fzzz 58 -0.295332 1 Ce dxz
Vector 110 Occ=0.000000D+00 E= 5.123241D+00
MO Center= 1.9D+00, 3.0D-08, 3.0D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.768567 2 N s 92 -2.242784 1 Ce fxxx
127 -1.958502 2 N px 82 -1.637493 1 Ce fxxx
23 1.422465 1 Ce px 85 -1.424469 1 Ce fxyy
87 -1.425965 1 Ce fxzz 102 -1.371918 1 Ce gxxxx
20 1.275059 1 Ce px 134 -1.210206 2 N dxx
Vector 111 Occ=0.000000D+00 E= 6.141543D+00
MO Center= -1.0D-01, 3.3D-08, -2.7D-08, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.605594 1 Ce fyzz 70 -2.316670 1 Ce fyzz
90 -2.256844 1 Ce fyzz 78 -1.184079 1 Ce fyyy
68 0.759072 1 Ce fyyy 88 0.731906 1 Ce fyyy
100 0.695749 1 Ce fyzz 98 -0.227312 1 Ce fyyy
Vector 112 Occ=0.000000D+00 E= 6.145231D+00
MO Center= -1.0D-01, -2.6D-09, 4.6D-08, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.615153 1 Ce fyyz 69 -2.324780 1 Ce fyyz
89 -2.265918 1 Ce fyyz 81 -1.172174 1 Ce fzzz
71 0.751193 1 Ce fzzz 91 0.720559 1 Ce fzzz
99 0.698081 1 Ce fyyz 101 -0.224204 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 6.164340D+00
MO Center= -1.0D-01, 2.3D-08, -6.0D-08, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -2.960646 1 Ce fxzz 75 2.911102 1 Ce fxyy
67 1.895086 1 Ce fxzz 65 -1.871649 1 Ce fxyy
87 1.846251 1 Ce fxzz 85 -1.836472 1 Ce fxyy
97 -0.606372 1 Ce fxzz 95 0.565983 1 Ce fxyy
76 0.182845 1 Ce fxyz
Vector 114 Occ=0.000000D+00 E= 6.168768D+00
MO Center= -1.0D-01, 1.5D-07, 1.7D-07, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.871687 1 Ce fxyz 66 -3.767194 1 Ce fxyz
86 -3.681590 1 Ce fxyz 96 1.171818 1 Ce fxyz
Vector 115 Occ=0.000000D+00 E= 6.201701D+00
MO Center= -1.0D-01, -1.6D-07, -9.0D-08, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.727328 1 Ce fxxy 83 -2.496367 1 Ce fxxy
63 -2.379948 1 Ce fxxy 78 -0.971893 1 Ce fyyy
80 -0.894266 1 Ce fyzz 93 0.814835 1 Ce fxxy
68 0.607027 1 Ce fyyy 70 0.554979 1 Ce fyzz
88 0.535506 1 Ce fyyy 90 0.487579 1 Ce fyzz
Vector 116 Occ=0.000000D+00 E= 6.206648D+00
MO Center= -1.0D-01, -1.7D-07, 4.2D-08, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.730076 1 Ce fxxz 84 -2.481276 1 Ce fxxz
64 -2.380225 1 Ce fxxz 81 -0.982380 1 Ce fzzz
79 -0.840264 1 Ce fyyz 94 0.818986 1 Ce fxxz
71 0.617754 1 Ce fzzz 91 0.558361 1 Ce fzzz
69 0.526279 1 Ce fyyz 89 0.469903 1 Ce fyyz
Vector 117 Occ=0.000000D+00 E= 6.380158D+00
MO Center= -2.7D-02, 1.0D-07, 4.3D-08, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.438913 1 Ce px 75 -2.334720 1 Ce fxyy
77 -2.284292 1 Ce fxzz 85 2.037610 1 Ce fxyy
87 2.006861 1 Ce fxzz 23 -1.776355 1 Ce px
72 1.581770 1 Ce fxxx 95 -1.481062 1 Ce fxyy
97 -1.471261 1 Ce fxzz 65 1.452052 1 Ce fxyy
Vector 118 Occ=0.000000D+00 E= 7.124993D+00
MO Center= -1.1D-01, 1.7D-08, -1.7D-07, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.461013 1 Ce gxxyy 107 -3.462034 1 Ce gxxzz
8 3.157429 1 Ce s 44 -3.162206 1 Ce dxx
114 -3.028979 1 Ce gyyzz 47 -2.955631 1 Ce dyy
49 -2.956522 1 Ce dzz 50 2.708985 1 Ce dxx
102 -2.442755 1 Ce gxxxx 5 2.423596 1 Ce s
Vector 119 Occ=0.000000D+00 E= 7.820274D+00
MO Center= -1.0D-01, -4.1D-08, -1.9D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.712785 1 Ce py 24 17.856704 1 Ce py
83 -16.076715 1 Ce fxxy 88 -16.073912 1 Ce fyyy
90 -16.073502 1 Ce fyzz 18 -12.179248 1 Ce py
27 7.837785 1 Ce py 73 -6.656395 1 Ce fxxy
78 -6.658331 1 Ce fyyy 80 -6.658331 1 Ce fyzz
Vector 120 Occ=0.000000D+00 E= 7.822169D+00
MO Center= -1.0D-01, 2.5D-08, 1.3D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.710851 1 Ce pz 25 17.857352 1 Ce pz
84 -16.078135 1 Ce fxxz 89 -16.072408 1 Ce fyyz
91 -16.074077 1 Ce fzzz 19 -12.181808 1 Ce pz
28 7.837593 1 Ce pz 74 -6.652764 1 Ce fxxz
79 -6.658336 1 Ce fyyz 81 -6.655779 1 Ce fzzz
Vector 121 Occ=0.000000D+00 E= 7.953185D+00
MO Center= -7.8D-02, 1.3D-08, 1.7D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.178076 1 Ce px 23 18.406511 1 Ce px
82 -17.222245 1 Ce fxxx 85 -17.173918 1 Ce fxyy
87 -17.176222 1 Ce fxzz 17 -12.724320 1 Ce px
26 12.593234 1 Ce px 95 -8.008125 1 Ce fxyy
97 -8.007397 1 Ce fxzz 92 -7.533268 1 Ce fxxx
Vector 122 Occ=0.000000D+00 E= 1.026586D+01
MO Center= -1.0D-01, 2.5D-08, 1.1D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.387630 1 Ce dyy 55 -4.342630 1 Ce dzz
47 -3.719828 1 Ce dyy 49 3.687580 1 Ce dzz
41 3.552212 1 Ce dyy 43 -3.520317 1 Ce dzz
107 2.440307 1 Ce gxxzz 112 -2.434077 1 Ce gyyyy
105 -2.409539 1 Ce gxxyy 116 2.410091 1 Ce gzzzz
Vector 123 Occ=0.000000D+00 E= 1.026934D+01
MO Center= -1.0D-01, 4.8D-09, 2.1D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.729592 1 Ce dyz 48 -7.407311 1 Ce dyz
42 7.072714 1 Ce dyz 106 -4.849269 1 Ce gxxyz
113 -4.843759 1 Ce gyyyz 115 -4.843790 1 Ce gyzzz
36 -3.491853 1 Ce dyz 60 0.414205 1 Ce dyz
Vector 124 Occ=0.000000D+00 E= 1.033262D+01
MO Center= -9.9D-02, -3.8D-08, 2.4D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 9.091178 1 Ce dxz 46 -7.563118 1 Ce dxz
40 7.127628 1 Ce dxz 104 -5.225107 1 Ce gxxxz
109 -5.071701 1 Ce gxyyz 111 -5.071639 1 Ce gxzzz
34 -3.500019 1 Ce dxz 58 0.527864 1 Ce dxz
94 -0.169149 1 Ce fxxz
Vector 125 Occ=0.000000D+00 E= 1.033622D+01
MO Center= -9.9D-02, -3.2D-10, 7.8D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.088556 1 Ce dxy 45 -7.561654 1 Ce dxy
39 7.127261 1 Ce dxy 103 -5.223627 1 Ce gxxxy
108 -5.070132 1 Ce gxyyy 110 -5.070088 1 Ce gxyzz
33 -3.500129 1 Ce dxy 57 0.527746 1 Ce dxy
93 -0.167165 1 Ce fxxy
Vector 126 Occ=0.000000D+00 E= 1.046750D+01
MO Center= -9.2D-02, -3.5D-09, 6.9D-09, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.917760 1 Ce dxx 44 -4.843220 1 Ce dxx
38 4.249010 1 Ce dxx 102 -3.880107 1 Ce gxxxx
114 3.096434 1 Ce gyyzz 55 -2.927373 1 Ce dzz
53 -2.858280 1 Ce dyy 49 2.129575 1 Ce dzz
32 -2.086258 1 Ce dxx 43 -2.076917 1 Ce dzz
Vector 127 Occ=0.000000D+00 E= 1.256285D+01
MO Center= 2.0D+00, 1.4D-09, 1.7D-10, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.218040 2 N s 126 5.068340 2 N s
134 -3.196144 2 N dxx 137 -3.203368 2 N dyy
139 -3.204295 2 N dzz 140 -2.326119 2 N dxx
143 -2.311889 2 N dyy 145 -2.311428 2 N dzz
118 -1.855122 2 N s 130 -1.156440 2 N s
Vector 128 Occ=0.000000D+00 E= 1.674455D+01
MO Center= -1.0D-01, -5.9D-10, -3.0D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.536935 1 Ce pz 74 -16.226540 1 Ce fxxz
79 -16.228351 1 Ce fyyz 81 -16.228478 1 Ce fzzz
25 12.402768 1 Ce pz 84 -12.325436 1 Ce fxxz
89 -12.322336 1 Ce fyyz 91 -12.322219 1 Ce fzzz
19 9.907225 1 Ce pz 16 8.595136 1 Ce pz
Vector 129 Occ=0.000000D+00 E= 1.674460D+01
MO Center= -1.0D-01, -2.5D-10, 3.7D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.533742 1 Ce py 73 -16.226030 1 Ce fxxy
78 -16.227379 1 Ce fyyy 80 -16.227851 1 Ce fyzz
24 12.401150 1 Ce py 83 -12.323669 1 Ce fxxy
88 -12.320744 1 Ce fyyy 90 -12.320455 1 Ce fyzz
18 9.908891 1 Ce py 15 8.595245 1 Ce py
Vector 130 Occ=0.000000D+00 E= 1.687245D+01
MO Center= -1.0D-01, -5.4D-09, 2.2D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.288233 1 Ce px 72 -16.509762 1 Ce fxxx
75 -16.515394 1 Ce fxyy 77 -16.515424 1 Ce fxzz
82 -13.247137 1 Ce fxxx 85 -13.217700 1 Ce fxyy
87 -13.217569 1 Ce fxzz 23 12.922881 1 Ce px
17 9.524816 1 Ce px 14 8.670376 1 Ce px
Vector 131 Occ=0.000000D+00 E= 2.441435D+01
MO Center= -9.8D-02, 4.6D-09, 4.8D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.948035 1 Ce s 4 -24.665613 1 Ce s
32 -12.828062 1 Ce dxx 35 -12.799897 1 Ce dyy
37 -12.800122 1 Ce dzz 3 12.279004 1 Ce s
2 -4.668425 1 Ce s 6 4.470234 1 Ce s
7 2.767269 1 Ce s 44 -2.241499 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 4.914129D+01
MO Center= 2.0D+00, -1.1D-10, 2.1D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.498771 2 N s 122 5.346462 2 N s
118 -4.305268 2 N s 117 2.607446 2 N s
137 -2.441973 2 N dyy 139 -2.441990 2 N dzz
134 -2.423910 2 N dxx 140 -2.382440 2 N dxx
143 -2.314710 2 N dyy 145 -2.314688 2 N dzz
Vector 133 Occ=0.000000D+00 E= 6.283927D+01
MO Center= -1.0D-01, -6.6D-13, 2.8D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.834145 1 Ce pz 16 7.772861 1 Ce pz
19 7.681263 1 Ce pz 74 -7.241062 1 Ce fxxz
79 -7.241421 1 Ce fyyz 81 -7.241540 1 Ce fzzz
25 4.570721 1 Ce pz 84 -4.510013 1 Ce fxxz
89 -4.508843 1 Ce fyyz 91 -4.508782 1 Ce fzzz
Vector 134 Occ=0.000000D+00 E= 6.283985D+01
MO Center= -1.0D-01, 2.4D-09, 2.3D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.833874 1 Ce py 15 7.772701 1 Ce py
18 7.681348 1 Ce py 73 -7.240634 1 Ce fxxy
78 -7.241547 1 Ce fyyy 80 -7.241349 1 Ce fyzz
24 4.570580 1 Ce py 83 -4.510051 1 Ce fxxy
88 -4.508596 1 Ce fyyy 90 -4.508694 1 Ce fyzz
Vector 135 Occ=0.000000D+00 E= 6.292092D+01
MO Center= -1.0D-01, -1.6D-09, 4.3D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.127916 1 Ce px 14 7.832854 1 Ce px
17 7.578972 1 Ce px 72 -7.370452 1 Ce fxxx
75 -7.372570 1 Ce fxyy 77 -7.372920 1 Ce fxzz
82 -4.859975 1 Ce fxxx 85 -4.848078 1 Ce fxyy
87 -4.847900 1 Ce fxzz 23 4.748452 1 Ce px
Vector 136 Occ=0.000000D+00 E= 8.695707D+01
MO Center= -1.0D-01, -3.5D-10, -2.5D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.353459 1 Ce s 4 -34.022985 1 Ce s
3 24.277050 1 Ce s 32 -12.975737 1 Ce dxx
35 -12.965364 1 Ce dyy 37 -12.965391 1 Ce dzz
2 -11.003609 1 Ce s 6 3.110484 1 Ce s
7 2.689956 1 Ce s 8 -2.190493 1 Ce s
Vector 137 Occ=0.000000D+00 E= 1.345047D+02
MO Center= -1.0D-01, -4.0D-11, 1.5D-10, r^2= 6.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 11.038985 1 Ce s 5 9.697459 1 Ce s
4 -9.325136 1 Ce s 2 -6.693998 1 Ce s
32 -2.918736 1 Ce dxx 35 -2.916980 1 Ce dyy
37 -2.916980 1 Ce dzz 1 1.210816 1 Ce s
8 -0.819969 1 Ce s 7 0.475071 1 Ce s
Vector 138 Occ=0.000000D+00 E= 1.669427D+02
MO Center= -1.0D-01, -1.0D-11, -5.5D-11, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.324537 1 Ce pz 64 25.466962 1 Ce fxxz
69 25.466801 1 Ce fyyz 71 25.466816 1 Ce fzzz
19 -21.491683 1 Ce pz 74 15.122959 1 Ce fxxz
79 15.123436 1 Ce fyyz 81 15.123426 1 Ce fzzz
22 -10.268239 1 Ce pz 15 4.950207 1 Ce py
Vector 139 Occ=0.000000D+00 E= 1.669430D+02
MO Center= -1.0D-01, -8.0D-10, 1.5D-10, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.324561 1 Ce py 63 25.466942 1 Ce fxxy
68 25.466836 1 Ce fyyy 70 25.466812 1 Ce fyzz
18 -21.491647 1 Ce py 73 15.122968 1 Ce fxxy
78 15.123409 1 Ce fyyy 80 15.123426 1 Ce fyzz
21 -10.268244 1 Ce py 16 -4.950199 1 Ce pz
Vector 140 Occ=0.000000D+00 E= 1.670139D+02
MO Center= -1.0D-01, 8.3D-10, -2.5D-10, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.759321 1 Ce px 62 25.917272 1 Ce fxxx
65 25.916874 1 Ce fxyy 67 25.916905 1 Ce fxzz
17 -21.819130 1 Ce px 72 15.469951 1 Ce fxxx
75 15.471834 1 Ce fxyy 77 15.471814 1 Ce fxzz
20 -10.622900 1 Ce px 82 4.247944 1 Ce fxxx
Vector 141 Occ=0.000000D+00 E= 2.549417D+02
MO Center= -1.0D-01, 4.1D-12, -6.5D-11, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.349377 1 Ce s 3 22.848139 1 Ce s
4 -21.756901 1 Ce s 2 -12.520807 1 Ce s
32 -7.276168 1 Ce dxx 35 -7.270814 1 Ce dyy
37 -7.270815 1 Ce dzz 8 -1.711038 1 Ce s
7 1.292499 1 Ce s 50 0.993506 1 Ce dxx
Vector 142 Occ=0.000000D+00 E= 4.641774D+02
MO Center= -1.0D-01, 2.9D-11, 3.4D-11, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.781848 1 Ce s 5 19.089768 1 Ce s
4 -18.193438 1 Ce s 2 -17.891543 1 Ce s
32 -5.697603 1 Ce dxx 35 -5.693445 1 Ce dyy
37 -5.693445 1 Ce dzz 1 1.917446 1 Ce s
8 -1.688997 1 Ce s 50 0.911801 1 Ce dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -0.192738 0.000000 0.000000 -0.163974 0.000000 0.000000
2 N 3.782686 0.000000 0.000000 0.163974 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 1.61 |
----------------------------------------
| WALL | 0.02 | 1.93 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -529.32778732 -8.3D-02 0.16397 0.16397 0.17321 0.30000 314.0
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 2.10370 0.16397
Limiting step in negative mode 1 eval=-7.6D-02 grad= 1.6D-01 step=-9.0D-02
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=pbe0 formula=Ce1N1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.86D-08 1.43D-06 9.54D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -529.3418875136 1.94D-01 9.05D-02 289.5
2 -529.3427140512 1.61D-02 7.97D-03 296.4
3 -529.3430381104 1.78D-02 6.99D-03 312.2
4 -529.3430832929 2.96D-03 1.25D-03 326.7
ga_iter_lsolve: convergence stagnant ... aborting solve
Disabled NR: increased maxiter to ***
5 -529.3430836983 9.10D-04 2.88D-04 334.4
6 -529.3430852222 4.66D-03 9.27D-04 336.7
7 -529.3430873044 4.71D-03 1.05D-03 339.0
8 -529.3430877520 2.81D-03 6.05D-04 341.2
9 -529.3430880854 1.22D-03 2.40D-04 343.6
10 -529.3430881974 1.06D-03 2.38D-04 346.2
11 -529.3430882191 6.51D-04 1.27D-04 348.4
12 -529.3430882310 2.89D-04 8.33D-05 350.7
Total DFT energy = -529.343088231018
One electron energy = -985.326614024001
Coulomb energy = 429.699330168814
Exchange-Corr. energy = -27.763967238428
Nuclear repulsion energy = 54.048162862596
Numeric. integr. density = 35.999996570958
Total iterative time = 62.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.454296D+01
MO Center= 2.0D+00, 5.3D-09, 7.3D-11, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559111 2 N s 118 0.460186 2 N s
Vector 2 Occ=2.000000D+00 E=-1.144024D+01
MO Center= -7.6D-02, -1.7D-08, 8.6D-10, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.082200 1 Ce s 4 1.013199 1 Ce s
3 -0.581803 1 Ce s 2 0.207853 1 Ce s
6 -0.204216 1 Ce s
Vector 3 Occ=2.000000D+00 E=-8.385857D+00
MO Center= -7.8D-02, -5.5D-09, -1.4D-09, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.641952 1 Ce pz 13 0.319242 1 Ce pz
Vector 4 Occ=2.000000D+00 E=-8.383840D+00
MO Center= -7.8D-02, -9.4D-08, -4.9D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.641849 1 Ce py 12 0.319198 1 Ce py
Vector 5 Occ=2.000000D+00 E=-8.346412D+00
MO Center= -8.0D-02, 1.0D-07, 9.7D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.641141 1 Ce px 11 0.318937 1 Ce px
Vector 6 Occ=2.000000D+00 E=-4.547536D+00
MO Center= -7.8D-02, -3.2D-08, -3.2D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.490748 1 Ce dzz 35 0.488028 1 Ce dyy
41 0.339880 1 Ce dyy 43 -0.341571 1 Ce dzz
Vector 7 Occ=2.000000D+00 E=-4.546498D+00
MO Center= -7.8D-02, -4.6D-08, -7.5D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.978708 1 Ce dyz 42 0.681055 1 Ce dyz
48 0.249850 1 Ce dyz
Vector 8 Occ=2.000000D+00 E=-4.525766D+00
MO Center= -8.0D-02, 4.3D-08, 4.5D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.978998 1 Ce dxz 40 0.682111 1 Ce dxz
46 0.248835 1 Ce dxz
Vector 9 Occ=2.000000D+00 E=-4.523886D+00
MO Center= -8.0D-02, -3.3D-08, -6.6D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.978735 1 Ce dxy 39 0.681653 1 Ce dxy
45 0.249898 1 Ce dxy
Vector 10 Occ=2.000000D+00 E=-4.515917D+00
MO Center= -8.0D-02, 1.1D-07, 1.0D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564686 1 Ce dxx 38 0.393620 1 Ce dxx
35 -0.285396 1 Ce dyy 37 -0.280979 1 Ce dzz
41 -0.198260 1 Ce dyy 43 -0.195004 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.832587D+00
MO Center= -1.3D-01, 3.4D-07, 1.8D-09, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.756313 1 Ce s 4 -0.557743 1 Ce s
8 -0.353425 1 Ce s 3 0.286224 1 Ce s
47 -0.204094 1 Ce dyy 49 -0.204113 1 Ce dzz
44 -0.193393 1 Ce dxx 53 -0.161122 1 Ce dyy
55 -0.159663 1 Ce dzz
Vector 12 Occ=2.000000D+00 E=-1.127417D+00
MO Center= -1.1D-01, -4.3D-08, -5.9D-10, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.603981 1 Ce py 21 0.498472 1 Ce py
15 0.400438 1 Ce py 12 0.156451 1 Ce py
Vector 13 Occ=2.000000D+00 E=-1.126496D+00
MO Center= -1.1D-01, 4.6D-07, -8.5D-08, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.603773 1 Ce pz 22 0.498883 1 Ce pz
16 0.400657 1 Ce pz 13 0.156517 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.125845D+00
MO Center= 1.4D-01, 1.2D-08, 8.4D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.569029 1 Ce px 20 0.444795 1 Ce px
14 0.367207 1 Ce px 122 0.158732 2 N s
Vector 15 Occ=2.000000D+00 E=-8.056252D-01
MO Center= 1.6D+00, -1.2D-07, -5.2D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.557685 2 N s 126 0.390212 2 N s
23 -0.243629 1 Ce px 20 -0.195957 1 Ce px
118 -0.186116 2 N s
Vector 16 Occ=2.000000D+00 E=-4.166854D-01
MO Center= 1.1D+00, 2.9D-05, 4.8D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.641312 1 Ce fxxy 73 0.441835 1 Ce fxxy
51 0.377413 1 Ce dxy 70 -0.370221 1 Ce fyzz
83 0.365833 1 Ce fxxy 124 0.294868 2 N py
57 0.274333 1 Ce dxy 128 0.269330 2 N py
80 -0.255335 1 Ce fyzz 90 -0.219667 1 Ce fyzz
Vector 17 Occ=2.000000D+00 E=-4.131046D-01
MO Center= 1.3D+00, 4.9D-06, 2.8D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.457074 1 Ce dxz 64 0.412464 1 Ce fxxz
58 0.329102 1 Ce dxz 125 0.322369 2 N pz
129 0.295609 2 N pz 74 0.286110 1 Ce fxxz
84 0.238863 1 Ce fxxz 121 0.213839 2 N pz
69 -0.158500 1 Ce fyyz
Vector 18 Occ=2.000000D+00 E=-4.099450D-01
MO Center= 1.3D+00, -4.5D-05, -8.9D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.347730 2 N px 50 0.331421 1 Ce dxx
127 -0.293159 2 N px 67 -0.262824 1 Ce fxzz
119 -0.233105 2 N px 56 0.202829 1 Ce dxx
53 -0.192924 1 Ce dyy 65 -0.190865 1 Ce fxyy
77 -0.183023 1 Ce fxzz 87 -0.183457 1 Ce fxzz
Vector 19 Occ=0.000000D+00 E=-3.246782D-01
MO Center= 3.1D-03, 2.4D-05, 2.7D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.052510 1 Ce fyzz 80 0.723110 1 Ce fyzz
63 -0.704655 1 Ce fxxy 90 0.605014 1 Ce fyzz
73 -0.480504 1 Ce fxxy 51 0.403133 1 Ce dxy
83 -0.398916 1 Ce fxxy 57 0.301040 1 Ce dxy
100 0.300254 1 Ce fyzz 93 -0.203767 1 Ce fxxy
Vector 20 Occ=0.000000D+00 E=-3.148539D-01
MO Center= -8.5D-02, 5.0D-06, 1.7D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.291902 1 Ce fyyz 79 0.890586 1 Ce fyyz
89 0.748796 1 Ce fyyz 99 0.381282 1 Ce fyyz
71 -0.345760 1 Ce fzzz 64 -0.254201 1 Ce fxxz
81 -0.238132 1 Ce fzzz 91 -0.199339 1 Ce fzzz
74 -0.173933 1 Ce fxxz
Vector 21 Occ=0.000000D+00 E=-3.112184D-01
MO Center= -1.8D-01, 8.9D-06, -3.8D-07, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.814642 1 Ce fxxy 70 0.683435 1 Ce fyzz
73 0.559229 1 Ce fxxy 68 -0.498575 1 Ce fyyy
80 0.472304 1 Ce fyzz 83 0.470608 1 Ce fxxy
90 0.393742 1 Ce fyzz 51 -0.358558 1 Ce dxy
78 -0.343129 1 Ce fyyy 88 -0.292506 1 Ce fyyy
Vector 22 Occ=0.000000D+00 E=-3.071641D-01
MO Center= -2.5D-01, -6.3D-06, 4.3D-07, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.029735 1 Ce fxzz 65 -0.784625 1 Ce fxyy
77 0.708475 1 Ce fxzz 87 0.595723 1 Ce fxzz
75 -0.543303 1 Ce fxyy 85 -0.464079 1 Ce fxyy
97 0.331335 1 Ce fxzz 95 -0.276721 1 Ce fxyy
55 -0.267140 1 Ce dzz 53 0.206464 1 Ce dyy
Vector 23 Occ=0.000000D+00 E=-3.052043D-01
MO Center= -2.9D-01, -4.5D-04, -7.1D-06, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.120202 1 Ce fxxz 74 0.769277 1 Ce fxxz
84 0.648181 1 Ce fxxz 52 -0.485246 1 Ce dxz
71 -0.375797 1 Ce fzzz 58 -0.369524 1 Ce dxz
94 0.346708 1 Ce fxxz 81 -0.259291 1 Ce fzzz
91 -0.224915 1 Ce fzzz
Vector 24 Occ=0.000000D+00 E=-3.045392D-01
MO Center= -2.6D-01, 4.4D-04, 7.1D-06, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.794964 1 Ce fxyz 76 1.238403 1 Ce fxyz
86 1.053772 1 Ce fxyz 96 0.619811 1 Ce fxyz
54 -0.528190 1 Ce dyz 60 -0.367832 1 Ce dyz
36 0.154112 1 Ce dyz
Vector 25 Occ=0.000000D+00 E=-2.976629D-01
MO Center= -3.4D-01, -3.3D-06, -2.4D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.831539 1 Ce fxyy 75 0.567136 1 Ce fxyy
67 0.544690 1 Ce fxzz 85 0.475854 1 Ce fxyy
62 -0.460580 1 Ce fxxx 77 0.368517 1 Ce fxzz
72 -0.321972 1 Ce fxxx 87 0.303335 1 Ce fxzz
82 -0.290876 1 Ce fxxx 50 0.277695 1 Ce dxx
Vector 26 Occ=0.000000D+00 E=-2.721114D-01
MO Center= -6.7D-01, 3.0D-06, -7.6D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.674438 1 Ce s 26 -0.591935 1 Ce px
23 0.248923 1 Ce px 5 0.236379 1 Ce s
95 0.236440 1 Ce fxyy 97 0.219796 1 Ce fxzz
8 -0.199706 1 Ce s 92 0.196414 1 Ce fxxx
50 -0.181731 1 Ce dxx 4 -0.171849 1 Ce s
Vector 27 Occ=0.000000D+00 E=-2.597788D-01
MO Center= 4.8D-02, 6.0D-07, 4.2D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.492329 1 Ce fxyy 55 -0.473815 1 Ce dzz
53 0.465095 1 Ce dyy 67 -0.438548 1 Ce fxzz
61 -0.409388 1 Ce dzz 59 0.391266 1 Ce dyy
75 0.340357 1 Ce fxyy 77 -0.303498 1 Ce fxzz
85 0.266396 1 Ce fxyy 87 -0.237570 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.578711D-01
MO Center= 6.0D-02, -3.1D-07, 4.5D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.010078 1 Ce fxyz 54 0.917329 1 Ce dyz
60 0.789618 1 Ce dyz 76 0.698260 1 Ce fxyz
86 0.550193 1 Ce fxyz 36 -0.262660 1 Ce dyz
48 0.197092 1 Ce dyz 42 -0.173759 1 Ce dyz
96 0.157741 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-2.017832D-01
MO Center= -1.3D-01, -1.4D-05, -2.2D-07, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.033040 1 Ce py 57 -0.713694 1 Ce dxy
51 -0.598991 1 Ce dxy 24 -0.499738 1 Ce py
30 0.409486 1 Ce py 100 -0.402519 1 Ce fyzz
98 -0.380210 1 Ce fyyy 63 -0.348912 1 Ce fxxy
93 -0.342755 1 Ce fxxy 128 0.253370 2 N py
Vector 30 Occ=0.000000D+00 E=-2.011813D-01
MO Center= -1.2D-01, -3.0D-06, -2.0D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.027603 1 Ce pz 58 -0.702917 1 Ce dxz
52 -0.584574 1 Ce dxz 25 -0.495679 1 Ce pz
64 -0.413769 1 Ce fxxz 31 0.410052 1 Ce pz
99 -0.383473 1 Ce fyyz 101 -0.377614 1 Ce fzzz
94 -0.362996 1 Ce fxxz 74 -0.288479 1 Ce fxxz
Vector 31 Occ=0.000000D+00 E=-1.668162D-01
MO Center= -5.8D-01, 2.6D-06, 3.2D-08, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.849347 1 Ce px 26 0.821100 1 Ce px
9 0.670198 1 Ce s 130 -0.591322 2 N s
23 -0.497135 1 Ce px 126 0.485250 2 N s
56 -0.457909 1 Ce dxx 92 -0.361521 1 Ce fxxx
97 -0.313303 1 Ce fxzz 95 -0.307270 1 Ce fxyy
Vector 32 Occ=0.000000D+00 E=-1.292727D-01
MO Center= 3.3D-01, 3.1D-06, 2.6D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.879516 1 Ce py 51 0.618381 1 Ce dxy
27 0.607041 1 Ce py 57 0.539406 1 Ce dxy
93 -0.351234 1 Ce fxxy 24 -0.342697 1 Ce py
132 -0.277172 2 N py 63 0.265445 1 Ce fxxy
128 -0.264042 2 N py 124 -0.213164 2 N py
Vector 33 Occ=0.000000D+00 E=-1.285657D-01
MO Center= 3.2D-01, -3.7D-07, -4.3D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.883369 1 Ce pz 52 0.612790 1 Ce dxz
28 0.587275 1 Ce pz 58 0.531676 1 Ce dxz
25 -0.336703 1 Ce pz 94 -0.330310 1 Ce fxxz
64 0.292740 1 Ce fxxz 133 -0.276778 2 N pz
129 -0.261013 2 N pz 125 -0.211299 2 N pz
Vector 34 Occ=0.000000D+00 E=-7.976411D-02
MO Center= 3.5D-01, 4.9D-06, 7.6D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.663194 1 Ce s 10 -2.547405 1 Ce s
56 -0.538762 1 Ce dxx 26 -0.474958 1 Ce px
59 -0.402208 1 Ce dyy 61 -0.399308 1 Ce dzz
8 -0.321461 1 Ce s 50 -0.273217 1 Ce dxx
29 -0.264335 1 Ce px 126 0.199831 2 N s
Vector 35 Occ=0.000000D+00 E=-5.217553D-02
MO Center= -4.8D-01, 5.0D-06, 5.8D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.975860 1 Ce s 130 -2.177648 2 N s
29 1.729830 1 Ce px 10 -0.934187 1 Ce s
131 0.917887 2 N px 56 0.636457 1 Ce dxx
126 -0.633480 2 N s 61 -0.620217 1 Ce dzz
59 -0.616621 1 Ce dyy 127 0.306862 2 N px
Vector 36 Occ=0.000000D+00 E= 3.404957D-02
MO Center= 2.0D+00, 2.6D-05, 3.2D-07, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 4.671497 1 Ce py 93 -1.951259 1 Ce fxxy
98 -1.901505 1 Ce fyyy 100 -1.899523 1 Ce fyzz
132 -1.378882 2 N py 24 -1.178652 1 Ce py
128 0.416471 2 N py 51 0.337499 1 Ce dxy
83 -0.277894 1 Ce fxxy 88 -0.264024 1 Ce fyyy
Vector 37 Occ=0.000000D+00 E= 3.460028D-02
MO Center= 2.0D+00, 1.1D-07, 3.5D-08, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.572768 1 Ce pz 94 -1.908893 1 Ce fxxz
99 -1.861482 1 Ce fyyz 101 -1.864739 1 Ce fzzz
133 -1.386677 2 N pz 25 -1.148828 1 Ce pz
129 0.420272 2 N pz 52 0.336502 1 Ce dxz
84 -0.272885 1 Ce fxxz 89 -0.258613 1 Ce fyyz
Vector 38 Occ=0.000000D+00 E= 3.878458D-02
MO Center= -2.3D-01, -2.0D-05, -2.6D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.161639 1 Ce py 93 -3.355326 1 Ce fxxy
98 -3.255925 1 Ce fyyy 100 -3.260443 1 Ce fyzz
24 -2.259266 1 Ce py 30 -1.600127 1 Ce py
132 0.776302 2 N py 88 -0.422188 1 Ce fyyy
90 -0.419410 1 Ce fyzz 83 -0.387206 1 Ce fxxy
Vector 39 Occ=0.000000D+00 E= 3.949073D-02
MO Center= -2.4D-01, 7.0D-08, -4.8D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.233587 1 Ce pz 94 -3.380585 1 Ce fxxz
99 -3.285004 1 Ce fyyz 101 -3.290129 1 Ce fzzz
25 -2.276480 1 Ce pz 31 -1.598900 1 Ce pz
133 0.758968 2 N pz 89 -0.426430 1 Ce fyyz
91 -0.425956 1 Ce fzzz 84 -0.391523 1 Ce fxxz
Vector 40 Occ=0.000000D+00 E= 4.243300D-02
MO Center= 8.1D-01, -1.4D-05, 3.0D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.310929 2 N s 9 -4.529055 1 Ce s
126 -3.432702 2 N s 29 -1.943364 1 Ce px
131 -0.911617 2 N px 26 0.738621 1 Ce px
56 0.671726 1 Ce dxx 61 0.585240 1 Ce dzz
59 0.581315 1 Ce dyy 122 0.572534 2 N s
Vector 41 Occ=0.000000D+00 E= 5.510396D-02
MO Center= 2.0D+00, -5.8D-07, -5.3D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.656158 1 Ce s 59 -3.123099 1 Ce dyy
61 -3.129859 1 Ce dzz 56 -2.750338 1 Ce dxx
10 -2.169666 1 Ce s 131 -1.655141 2 N px
130 1.235238 2 N s 8 -1.061259 1 Ce s
126 -0.885450 2 N s 53 -0.786618 1 Ce dyy
Vector 42 Occ=0.000000D+00 E= 8.482829D-02
MO Center= 4.6D-01, 8.6D-07, 1.1D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.545348 1 Ce s 26 5.808564 1 Ce px
56 -3.324526 1 Ce dxx 10 -3.181466 1 Ce s
59 -2.914691 1 Ce dyy 61 -2.921715 1 Ce dzz
130 -2.769115 2 N s 131 2.285383 2 N px
92 -2.271447 1 Ce fxxx 95 -2.244875 1 Ce fxyy
Vector 43 Occ=0.000000D+00 E= 1.348824D-01
MO Center= -9.4D-02, -1.1D-06, -1.1D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.105432 1 Ce dyy 61 -1.019902 1 Ce dzz
112 -0.475181 1 Ce gyyyy 116 0.474174 1 Ce gzzzz
107 0.452350 1 Ce gxxzz 105 -0.440668 1 Ce gxxyy
47 -0.298664 1 Ce dyy 49 0.300004 1 Ce dzz
55 0.205218 1 Ce dzz 53 -0.195100 1 Ce dyy
Vector 44 Occ=0.000000D+00 E= 1.351562D-01
MO Center= -9.3D-02, -1.4D-06, -2.2D-08, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.125189 1 Ce dyz 113 -0.952143 1 Ce gyyyz
115 -0.950805 1 Ce gyzzz 106 -0.892517 1 Ce gxxyz
48 -0.598790 1 Ce dyz 54 -0.399311 1 Ce dyz
42 0.295853 1 Ce dyz 36 0.259428 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 1.927593D-01
MO Center= -8.4D-02, -2.9D-05, -4.2D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.975671 1 Ce px 9 -4.410909 1 Ce s
92 -3.358258 1 Ce fxxx 95 -2.379536 1 Ce fxyy
97 -2.373482 1 Ce fxzz 61 1.957733 1 Ce dzz
59 1.935850 1 Ce dyy 126 1.889690 2 N s
23 -1.269496 1 Ce px 29 -1.007267 1 Ce px
Vector 46 Occ=0.000000D+00 E= 2.010437D-01
MO Center= 1.7D-01, 4.4D-07, 6.7D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.783180 1 Ce dxz 28 1.183740 1 Ce pz
133 -1.070395 2 N pz 109 -1.049474 1 Ce gxyyz
111 -1.049699 1 Ce gxzzz 104 -0.885319 1 Ce gxxxz
94 -0.758422 1 Ce fxxz 46 -0.582921 1 Ce dxz
31 0.480093 1 Ce pz 25 -0.371234 1 Ce pz
Vector 47 Occ=0.000000D+00 E= 2.010876D-01
MO Center= 1.6D-01, 3.2D-05, -2.0D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.782033 1 Ce dxy 27 1.160675 1 Ce py
132 -1.067234 2 N py 108 -1.051388 1 Ce gxyyy
110 -1.047578 1 Ce gxyzz 103 -0.886659 1 Ce gxxxy
93 -0.749677 1 Ce fxxy 45 -0.582813 1 Ce dxy
30 0.480732 1 Ce py 24 -0.365861 1 Ce py
Vector 48 Occ=0.000000D+00 E= 2.512268D-01
MO Center= 1.0D+00, -2.0D-06, -1.9D-08, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 19.395432 1 Ce px 130 -9.026099 2 N s
95 -6.616249 1 Ce fxyy 97 -6.616487 1 Ce fxzz
92 -6.481728 1 Ce fxxx 23 -6.303909 1 Ce px
56 4.466264 1 Ce dxx 9 3.855104 1 Ce s
131 3.673765 2 N px 126 -2.173233 2 N s
Vector 49 Occ=0.000000D+00 E= 3.367521D-01
MO Center= -1.0D-02, -4.4D-06, -7.8D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.936757 1 Ce fxzz 95 1.921266 1 Ce fxyy
65 -0.475843 1 Ce fxyy 67 0.473680 1 Ce fxzz
85 -0.279439 1 Ce fxyy 87 0.277499 1 Ce fxzz
75 -0.229498 1 Ce fxyy 77 0.227189 1 Ce fxzz
107 0.153682 1 Ce gxxzz 105 -0.150792 1 Ce gxxyy
Vector 50 Occ=0.000000D+00 E= 3.375280D-01
MO Center= -1.1D-01, 5.4D-06, -1.8D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.394179 1 Ce fyzz 98 -0.826989 1 Ce fyyy
70 -0.583832 1 Ce fyzz 90 -0.333551 1 Ce fyzz
80 -0.281234 1 Ce fyzz 110 -0.229117 1 Ce gxyzz
68 0.195436 1 Ce fyyy
Vector 51 Occ=0.000000D+00 E= 3.377295D-01
MO Center= -8.9D-03, -1.1D-05, 1.2D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.857764 1 Ce fxyz 66 -0.951435 1 Ce fxyz
86 -0.561131 1 Ce fxyz 76 -0.457871 1 Ce fxyz
106 -0.310226 1 Ce gxxyz 144 0.155659 2 N dyz
54 0.152138 1 Ce dyz
Vector 52 Occ=0.000000D+00 E= 3.380150D-01
MO Center= -1.1D-01, 1.3D-05, 1.7D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.451728 1 Ce fyyz 101 -0.769094 1 Ce fzzz
69 -0.587336 1 Ce fyyz 89 -0.328528 1 Ce fyyz
79 -0.281802 1 Ce fyyz 109 -0.222308 1 Ce gxyyz
71 0.194239 1 Ce fzzz
Vector 53 Occ=0.000000D+00 E= 4.307797D-01
MO Center= 1.2D-01, -4.1D-06, -6.4D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.667605 1 Ce fxxy 57 1.119644 1 Ce dxy
98 -0.691572 1 Ce fyyy 100 -0.681480 1 Ce fyzz
63 -0.581454 1 Ce fxxy 103 -0.558457 1 Ce gxxxy
27 0.376782 1 Ce py 128 -0.368763 2 N py
132 -0.310460 2 N py 24 -0.305323 1 Ce py
Vector 54 Occ=0.000000D+00 E= 4.327803D-01
MO Center= 1.2D-01, -1.3D-06, -2.5D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.742414 1 Ce fxxz 58 1.119231 1 Ce dxz
101 -0.621480 1 Ce fzzz 64 -0.587192 1 Ce fxxz
99 -0.589474 1 Ce fyyz 104 -0.566175 1 Ce gxxxz
129 -0.369159 2 N pz 133 -0.309513 2 N pz
25 -0.280294 1 Ce pz 74 -0.264743 1 Ce fxxz
Vector 55 Occ=0.000000D+00 E= 5.119869D-01
MO Center= -6.4D-01, -7.4D-07, -7.2D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.656082 1 Ce s 56 -4.754532 1 Ce dxx
26 3.859214 1 Ce px 59 -3.786543 1 Ce dyy
61 -3.788616 1 Ce dzz 92 -3.652552 1 Ce fxxx
126 2.876572 2 N s 8 -1.812431 1 Ce s
10 -1.748834 1 Ce s 95 -1.686823 1 Ce fxyy
Vector 56 Occ=0.000000D+00 E= 5.315641D-01
MO Center= -3.2D-02, 5.4D-10, -2.3D-09, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.914124 1 Ce py 98 -9.432088 1 Ce fyyy
100 -9.437996 1 Ce fyzz 93 -9.255688 1 Ce fxxy
24 -2.322468 1 Ce py 83 -1.841570 1 Ce fxxy
88 -1.832952 1 Ce fyyy 90 -1.833545 1 Ce fyzz
21 1.321803 1 Ce py 30 -0.840242 1 Ce py
Vector 57 Occ=0.000000D+00 E= 5.325711D-01
MO Center= -3.1D-02, 9.9D-08, 5.1D-08, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.913079 1 Ce pz 99 -9.431607 1 Ce fyyz
101 -9.439968 1 Ce fzzz 94 -9.235627 1 Ce fxxz
25 -2.319958 1 Ce pz 84 -1.845184 1 Ce fxxz
89 -1.835019 1 Ce fyyz 91 -1.833301 1 Ce fzzz
22 1.321601 1 Ce pz 31 -0.838482 1 Ce pz
Vector 58 Occ=0.000000D+00 E= 5.724687D-01
MO Center= 1.6D+00, 5.3D-06, 6.8D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.599570 2 N s 130 -5.139485 2 N s
9 4.031875 1 Ce s 122 -3.351365 2 N s
140 -1.776455 2 N dxx 143 -1.687862 2 N dyy
145 -1.690875 2 N dzz 29 1.212397 1 Ce px
131 0.953332 2 N px 59 -0.824284 1 Ce dyy
Vector 59 Occ=0.000000D+00 E= 6.478303D-01
MO Center= 1.3D+00, 1.3D-06, 2.3D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.847709 1 Ce px 95 -10.754836 1 Ce fxyy
97 -10.748591 1 Ce fxzz 92 -9.930118 1 Ce fxxx
23 -5.809677 1 Ce px 130 -4.079647 2 N s
9 3.578153 1 Ce s 131 2.463666 2 N px
127 -1.448910 2 N px 56 1.359907 1 Ce dxx
Vector 60 Occ=0.000000D+00 E= 6.812847D-01
MO Center= -1.2D-01, 2.7D-07, -1.6D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.218585 2 N s 26 -6.581135 1 Ce px
23 3.115999 1 Ce px 56 -3.046905 1 Ce dxx
95 2.998828 1 Ce fxyy 97 3.001590 1 Ce fxzz
127 -2.680230 2 N px 122 -1.828163 2 N s
130 1.281269 2 N s 9 -1.222797 1 Ce s
Vector 61 Occ=0.000000D+00 E= 7.184381D-01
MO Center= 2.1D+00, -3.0D-06, -3.5D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.890192 1 Ce py 128 -1.897756 2 N py
98 -1.006499 1 Ce fyyy 100 -1.007373 1 Ce fyzz
132 0.932373 2 N py 124 0.880902 2 N py
24 -0.560902 1 Ce py 30 -0.381422 1 Ce py
103 0.349966 1 Ce gxxxy 120 0.237666 2 N py
Vector 62 Occ=0.000000D+00 E= 7.205678D-01
MO Center= 2.1D+00, 8.4D-07, 2.2D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.898138 2 N pz 28 1.885387 1 Ce pz
99 -1.003622 1 Ce fyyz 101 -1.004321 1 Ce fzzz
133 0.931420 2 N pz 125 0.879932 2 N pz
25 -0.560903 1 Ce pz 31 -0.380635 1 Ce pz
104 0.346577 1 Ce gxxxz 121 0.237602 2 N pz
Vector 63 Occ=0.000000D+00 E= 7.496835D-01
MO Center= 1.5D+00, -2.8D-06, -4.0D-08, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 26.041607 1 Ce px 95 -11.767378 1 Ce fxyy
97 -11.770366 1 Ce fxzz 92 -9.331890 1 Ce fxxx
23 -5.632931 1 Ce px 126 -5.233893 2 N s
130 -5.179373 2 N s 56 4.616831 1 Ce dxx
127 3.563651 2 N px 131 1.455193 2 N px
Vector 64 Occ=0.000000D+00 E= 8.865122D-01
MO Center= 1.2D+00, -8.2D-07, -8.9D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.619215 1 Ce gxxyz 144 1.365058 2 N dyz
96 -0.821535 1 Ce fxyz 54 -0.331447 1 Ce dyz
60 -0.265021 1 Ce dyz 113 -0.255968 1 Ce gyyyz
115 -0.248954 1 Ce gyzzz 66 0.182103 1 Ce fxyz
Vector 65 Occ=0.000000D+00 E= 8.865310D-01
MO Center= 1.2D+00, -6.3D-07, -8.8D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.812166 1 Ce gxxyy 107 -1.805545 1 Ce gxxzz
143 0.695148 2 N dyy 145 -0.669619 2 N dzz
95 -0.433003 1 Ce fxyy 97 0.388576 1 Ce fxzz
55 0.166571 1 Ce dzz 53 -0.161901 1 Ce dyy
Vector 66 Occ=0.000000D+00 E= 1.028745D+00
MO Center= 7.6D-01, 4.3D-07, 7.1D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.879204 1 Ce gxxxy 51 -1.423553 1 Ce dxy
93 -1.338494 1 Ce fxxy 141 -1.127668 2 N dxy
27 0.770908 1 Ce py 57 -0.688527 1 Ce dxy
98 -0.399940 1 Ce fyyy 100 -0.398988 1 Ce fyzz
108 -0.345611 1 Ce gxyyy 128 0.337103 2 N py
Vector 67 Occ=0.000000D+00 E= 1.030905D+00
MO Center= 7.6D-01, 4.1D-07, 7.9D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.896150 1 Ce gxxxz 52 -1.440275 1 Ce dxz
94 -1.323820 1 Ce fxxz 142 -1.124582 2 N dxz
28 0.757225 1 Ce pz 58 -0.691953 1 Ce dxz
99 -0.394749 1 Ce fyyz 101 -0.392712 1 Ce fzzz
129 0.334315 2 N pz 111 -0.324755 1 Ce gxzzz
Vector 68 Occ=0.000000D+00 E= 1.085333D+00
MO Center= -7.8D-02, -2.6D-06, -3.7D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.974872 1 Ce gyyyz 115 -2.880776 1 Ce gyzzz
114 0.621113 1 Ce gyyzz
Vector 69 Occ=0.000000D+00 E= 1.085339D+00
MO Center= -7.8D-02, -2.6D-06, -3.8D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.323003 1 Ce gyyzz 112 -0.789998 1 Ce gyyyy
116 -0.742587 1 Ce gzzzz 113 -0.426519 1 Ce gyyyz
115 0.415221 1 Ce gyzzz 8 -0.322600 1 Ce s
7 -0.168459 1 Ce s 53 0.167325 1 Ce dyy
Vector 70 Occ=0.000000D+00 E= 1.098590D+00
MO Center= -4.5D-02, 1.6D-06, 2.8D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.252750 1 Ce gxyzz 108 -2.100720 1 Ce gxyyy
109 -0.245376 1 Ce gxyyz
Vector 71 Occ=0.000000D+00 E= 1.098709D+00
MO Center= -4.5D-02, 1.5D-06, 2.7D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.273436 1 Ce gxyyz 111 -2.080103 1 Ce gxzzz
110 0.245111 1 Ce gxyzz
Vector 72 Occ=0.000000D+00 E= 1.143082D+00
MO Center= -8.3D-02, -4.3D-07, -3.8D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.277791 1 Ce dyy 55 -3.248596 1 Ce dzz
112 -2.816073 1 Ce gyyyy 116 2.799628 1 Ce gzzzz
107 2.327286 1 Ce gxxzz 105 -2.271895 1 Ce gxxyy
59 0.713469 1 Ce dyy 61 -0.697360 1 Ce dzz
47 -0.499715 1 Ce dyy 49 0.492862 1 Ce dzz
Vector 73 Occ=0.000000D+00 E= 1.143822D+00
MO Center= -8.3D-02, -5.6D-07, -7.6D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 6.528586 1 Ce dyz 115 -5.642445 1 Ce gyzzz
113 -5.592230 1 Ce gyyyz 106 -4.593081 1 Ce gxxyz
60 1.410213 1 Ce dyz 48 -0.993577 1 Ce dyz
36 -0.571226 1 Ce dyz 42 0.179970 1 Ce dyz
Vector 74 Occ=0.000000D+00 E= 1.200267D+00
MO Center= -4.3D-02, 2.3D-07, 4.1D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -6.170733 1 Ce gxyyy 110 -6.189602 1 Ce gxyzz
51 6.027758 1 Ce dxy 103 -3.820292 1 Ce gxxxy
57 1.853480 1 Ce dxy 27 1.137754 1 Ce py
45 -0.918412 1 Ce dxy 100 -0.633842 1 Ce fyzz
98 -0.630080 1 Ce fyyy 33 -0.530874 1 Ce dxy
Vector 75 Occ=0.000000D+00 E= 1.200473D+00
MO Center= -4.2D-02, 2.7D-07, 1.4D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -6.165840 1 Ce gxyyz 111 -6.177682 1 Ce gxzzz
52 6.022884 1 Ce dxz 104 -3.817149 1 Ce gxxxz
58 1.851106 1 Ce dxz 28 1.138287 1 Ce pz
46 -0.917118 1 Ce dxz 99 -0.631098 1 Ce fyyz
101 -0.629758 1 Ce fzzz 34 -0.530490 1 Ce dxz
Vector 76 Occ=0.000000D+00 E= 1.238733D+00
MO Center= 1.3D-01, 7.3D-09, 4.7D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.921622 1 Ce px 105 -3.459016 1 Ce gxxyy
114 2.930037 1 Ce gyyzz 107 -2.836110 1 Ce gxxzz
23 -2.658172 1 Ce px 130 -2.649852 2 N s
9 2.579480 1 Ce s 50 2.542799 1 Ce dxx
95 -1.677720 1 Ce fxyy 97 -1.613846 1 Ce fxzz
Vector 77 Occ=0.000000D+00 E= 1.248557D+00
MO Center= 6.8D-01, -3.3D-07, -2.5D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.558568 1 Ce gxxzz 105 -2.991754 1 Ce gxxyy
143 0.597472 2 N dyy 145 -0.569885 2 N dzz
97 0.530982 1 Ce fxzz 53 0.526543 1 Ce dyy
26 -0.365863 1 Ce px 116 -0.298074 1 Ce gzzzz
55 -0.259112 1 Ce dzz 114 -0.245629 1 Ce gyyzz
Vector 78 Occ=0.000000D+00 E= 1.248793D+00
MO Center= 6.8D-01, -5.5D-07, -7.9D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.583865 1 Ce gxxyz 144 -1.171457 2 N dyz
54 -0.798430 1 Ce dyz 96 0.751212 1 Ce fxyz
115 -0.330877 1 Ce gyzzz 113 -0.314596 1 Ce gyyyz
66 -0.172522 1 Ce fxyz
Vector 79 Occ=0.000000D+00 E= 1.460049D+00
MO Center= 7.6D-01, 7.5D-07, 1.2D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.768364 2 N s 92 -5.250989 1 Ce fxxx
26 5.148313 1 Ce px 95 -3.340819 1 Ce fxyy
97 -3.335236 1 Ce fxzz 127 -2.905942 2 N px
85 -2.412759 1 Ce fxyy 87 -2.416694 1 Ce fxzz
23 1.996088 1 Ce px 105 -1.919007 1 Ce gxxyy
Vector 80 Occ=0.000000D+00 E= 1.603011D+00
MO Center= -9.3D-02, -3.6D-08, -8.3D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.393717 1 Ce py 93 -10.417112 1 Ce fxxy
24 10.320200 1 Ce py 98 -10.352535 1 Ce fyyy
100 -10.347960 1 Ce fyzz 83 -6.856584 1 Ce fxxy
88 -6.864690 1 Ce fyyy 90 -6.873519 1 Ce fyzz
18 -1.931173 1 Ce py 73 -1.079642 1 Ce fxxy
Vector 81 Occ=0.000000D+00 E= 1.604231D+00
MO Center= -9.4D-02, 1.1D-07, 2.2D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.389953 1 Ce pz 94 -10.422408 1 Ce fxxz
25 10.321299 1 Ce pz 99 -10.353147 1 Ce fyyz
101 -10.347223 1 Ce fzzz 84 -6.853578 1 Ce fxxz
89 -6.859024 1 Ce fyyz 91 -6.870767 1 Ce fzzz
19 -1.932087 1 Ce pz 74 -1.081099 1 Ce fxxz
Vector 82 Occ=0.000000D+00 E= 1.687795D+00
MO Center= 1.1D+00, 6.1D-08, -1.9D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.470773 1 Ce gxxxy 51 -2.602562 1 Ce dxy
141 2.173758 2 N dxy 93 2.146271 1 Ce fxxy
128 -1.123747 2 N py 45 0.478475 1 Ce dxy
108 0.463915 1 Ce gxyyy 110 0.462579 1 Ce gxyzz
83 0.457441 1 Ce fxxy 63 -0.335040 1 Ce fxxy
Vector 83 Occ=0.000000D+00 E= 1.690513D+00
MO Center= 1.1D+00, 8.9D-08, 5.5D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.462591 1 Ce gxxxz 52 -2.592748 1 Ce dxz
142 2.176736 2 N dxz 94 2.136653 1 Ce fxxz
129 -1.125529 2 N pz 46 0.476501 1 Ce dxz
109 0.458792 1 Ce gxyyz 111 0.456040 1 Ce gxzzz
84 0.443162 1 Ce fxxz 64 -0.334484 1 Ce fxxz
Vector 84 Occ=0.000000D+00 E= 1.707082D+00
MO Center= -3.5D-01, -4.4D-07, -8.1D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.773693 1 Ce px 92 -12.336546 1 Ce fxxx
95 -10.146409 1 Ce fxyy 97 -10.140985 1 Ce fxzz
23 5.205162 1 Ce px 85 -4.985540 1 Ce fxyy
87 -4.996322 1 Ce fxzz 82 -4.901738 1 Ce fxxx
9 4.799737 1 Ce s 102 -3.210374 1 Ce gxxxx
Vector 85 Occ=0.000000D+00 E= 1.769578D+00
MO Center= -7.7D-02, -2.0D-07, -3.0D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.034915 1 Ce fyzz 100 -1.533508 1 Ce fyzz
70 -1.033557 1 Ce fyzz 88 -1.035303 1 Ce fyyy
80 -0.886721 1 Ce fyzz 98 0.475883 1 Ce fyyy
68 0.344705 1 Ce fyyy 78 0.292004 1 Ce fyyy
Vector 86 Occ=0.000000D+00 E= 1.770323D+00
MO Center= -7.7D-02, -2.1D-07, -3.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.083102 1 Ce fyyz 99 -1.484071 1 Ce fyyz
69 -1.036665 1 Ce fyyz 91 -0.986706 1 Ce fzzz
79 -0.883729 1 Ce fyyz 101 0.524559 1 Ce fzzz
71 0.342236 1 Ce fzzz 81 0.296349 1 Ce fzzz
Vector 87 Occ=0.000000D+00 E= 1.800635D+00
MO Center= -6.6D-02, 2.6D-07, -7.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.509366 1 Ce fxyy 87 -2.492821 1 Ce fxzz
97 1.321604 1 Ce fxzz 95 -1.266295 1 Ce fxyy
65 -0.838542 1 Ce fxyy 67 0.839798 1 Ce fxzz
75 -0.717372 1 Ce fxyy 77 0.720021 1 Ce fxzz
107 0.154288 1 Ce gxxzz 86 0.151395 1 Ce fxyz
Vector 88 Occ=0.000000D+00 E= 1.802526D+00
MO Center= -6.6D-02, 9.8D-07, 3.1D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.002026 1 Ce fxyz 96 -2.586164 1 Ce fxyz
66 -1.679050 1 Ce fxyz 76 -1.438997 1 Ce fxyz
106 -0.297510 1 Ce gxxyz 144 0.231938 2 N dyz
Vector 89 Occ=0.000000D+00 E= 1.863002D+00
MO Center= 6.8D-01, -3.8D-05, -5.8D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.619714 1 Ce px 95 -12.147194 1 Ce fxyy
97 -12.148032 1 Ce fxzz 126 -7.360439 2 N s
92 -6.546940 1 Ce fxxx 82 -5.405980 1 Ce fxxx
56 4.510375 1 Ce dxx 23 4.259299 1 Ce px
127 3.872333 2 N px 85 -3.568168 1 Ce fxyy
Vector 90 Occ=0.000000D+00 E= 1.864835D+00
MO Center= -1.0D-01, 3.8D-05, 4.6D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.209195 1 Ce fxxy 93 -2.450274 1 Ce fxxy
103 -1.678645 1 Ce gxxxy 63 -1.007362 1 Ce fxxy
73 -0.881021 1 Ce fxxy 88 -0.840528 1 Ce fyyy
90 -0.834839 1 Ce fyzz 98 0.773902 1 Ce fyyy
100 0.771707 1 Ce fyzz 141 -0.687625 2 N dxy
Vector 91 Occ=0.000000D+00 E= 1.867354D+00
MO Center= -1.0D-01, -7.7D-07, 1.2D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.219948 1 Ce fxxz 94 -2.432423 1 Ce fxxz
104 -1.667438 1 Ce gxxxz 64 -1.009349 1 Ce fxxz
74 -0.882179 1 Ce fxxz 91 -0.838353 1 Ce fzzz
89 -0.797740 1 Ce fyyz 101 0.791828 1 Ce fzzz
99 0.772040 1 Ce fyyz 142 -0.684763 2 N dxz
Vector 92 Occ=0.000000D+00 E= 1.937418D+00
MO Center= 1.5D+00, 2.2D-07, 4.2D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.874867 2 N s 143 -3.022588 2 N dyy
145 -3.026161 2 N dzz 23 -2.755349 1 Ce px
130 -2.648805 2 N s 9 2.577308 1 Ce s
122 -2.370421 2 N s 140 -1.794651 2 N dxx
85 1.763818 1 Ce fxyy 87 1.751086 1 Ce fxzz
Vector 93 Occ=0.000000D+00 E= 2.193861D+00
MO Center= 1.3D+00, 2.5D-07, 3.8D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.188184 1 Ce px 126 3.392437 2 N s
85 -3.263781 1 Ce fxyy 87 -3.259993 1 Ce fxzz
140 -2.525101 2 N dxx 127 1.448585 2 N px
130 -1.423619 2 N s 26 1.334409 1 Ce px
143 -1.120514 2 N dyy 145 -1.120578 2 N dzz
Vector 94 Occ=0.000000D+00 E= 2.307910D+00
MO Center= 1.5D-01, -1.0D-07, -1.3D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.417933 2 N s 102 -4.826242 1 Ce gxxxx
105 -4.005292 1 Ce gxxyy 107 -4.003688 1 Ce gxxzz
26 -3.913883 1 Ce px 8 3.696298 1 Ce s
114 -3.165292 1 Ce gyyzz 127 -3.086291 2 N px
50 2.963010 1 Ce dxx 44 -2.217980 1 Ce dxx
Vector 95 Occ=0.000000D+00 E= 3.575026D+00
MO Center= -7.8D-02, -2.8D-07, -7.7D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.256636 1 Ce dyy 55 -6.224916 1 Ce dzz
107 3.741719 1 Ce gxxzz 105 -3.716631 1 Ce gxxyy
112 -3.731778 1 Ce gyyyy 116 3.714683 1 Ce gzzzz
47 -3.289870 1 Ce dyy 49 3.276935 1 Ce dzz
41 0.880940 1 Ce dyy 43 -0.875303 1 Ce dzz
Vector 96 Occ=0.000000D+00 E= 3.576409D+00
MO Center= -7.8D-02, 6.7D-07, 6.4D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.480745 1 Ce dyz 106 -7.458048 1 Ce gxxyz
113 -7.446022 1 Ce gyyyz 115 -7.445388 1 Ce gyzzz
48 -6.566897 1 Ce dyz 42 1.756486 1 Ce dyz
60 0.796801 1 Ce dyz 36 0.611290 1 Ce dyz
53 -0.160700 1 Ce dyy 55 0.160808 1 Ce dzz
Vector 97 Occ=0.000000D+00 E= 3.652619D+00
MO Center= -1.8D-01, -7.9D-08, 1.3D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.976985 1 Ce dxy 103 -7.576151 1 Ce gxxxy
108 -7.128917 1 Ce gxyyy 110 -7.128120 1 Ce gxyzz
24 7.087356 1 Ce py 45 -6.185137 1 Ce dxy
88 -5.269963 1 Ce fyyy 90 -5.269343 1 Ce fyzz
83 -5.225121 1 Ce fxxy 27 4.816830 1 Ce py
Vector 98 Occ=0.000000D+00 E= 3.652705D+00
MO Center= -1.8D-01, 7.3D-08, -1.8D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.073974 1 Ce dxz 104 -7.637429 1 Ce gxxxz
109 -7.187994 1 Ce gxyyz 111 -7.187505 1 Ce gxzzz
25 6.760154 1 Ce pz 46 -6.233605 1 Ce dxz
89 -5.028210 1 Ce fyyz 91 -5.029033 1 Ce fzzz
84 -4.982343 1 Ce fxxz 28 4.615215 1 Ce pz
Vector 99 Occ=0.000000D+00 E= 3.699557D+00
MO Center= 7.9D-02, 2.9D-07, 3.3D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 17.806575 1 Ce py 83 -13.134996 1 Ce fxxy
88 -13.100451 1 Ce fyyy 90 -13.101506 1 Ce fyzz
27 10.752941 1 Ce py 21 7.490885 1 Ce py
98 -7.509305 1 Ce fyyy 100 -7.508725 1 Ce fyzz
93 -7.338762 1 Ce fxxy 18 -4.669879 1 Ce py
Vector 100 Occ=0.000000D+00 E= 3.700336D+00
MO Center= 7.0D-02, -8.6D-07, -2.7D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 17.932637 1 Ce pz 84 -13.228008 1 Ce fxxz
89 -13.193661 1 Ce fyyz 91 -13.194655 1 Ce fzzz
28 10.843806 1 Ce pz 22 7.539871 1 Ce pz
99 -7.569882 1 Ce fyyz 101 -7.569454 1 Ce fzzz
94 -7.402704 1 Ce fxxz 19 -4.701934 1 Ce pz
Vector 101 Occ=0.000000D+00 E= 3.732813D+00
MO Center= 1.9D+00, -5.2D-07, -6.3D-09, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.841206 1 Ce dxy 124 -1.566031 2 N py
108 -1.349263 1 Ce gxyyy 110 -1.349258 1 Ce gxyzz
120 1.285473 2 N py 45 -0.997108 1 Ce dxy
128 0.926794 2 N py 103 -0.860294 1 Ce gxxxy
27 -0.670018 1 Ce py 132 -0.383389 2 N py
Vector 102 Occ=0.000000D+00 E= 3.736668D+00
MO Center= 1.9D+00, -1.8D-08, -1.6D-09, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.710834 1 Ce dxz 125 -1.569123 2 N pz
121 1.287229 2 N pz 109 -1.271863 1 Ce gxyyz
111 -1.271980 1 Ce gxzzz 46 -0.929755 1 Ce dxz
129 0.926154 2 N pz 104 -0.777170 1 Ce gxxxz
28 -0.596037 1 Ce pz 133 -0.381502 2 N pz
Vector 103 Occ=0.000000D+00 E= 3.796874D+00
MO Center= 5.2D-02, -6.9D-08, 2.0D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 8.556181 1 Ce dxx 102 -6.529034 1 Ce gxxxx
114 4.638548 1 Ce gyyzz 44 -4.446132 1 Ce dxx
55 -4.188711 1 Ce dzz 53 -4.139820 1 Ce dyy
126 2.931713 2 N s 105 -2.800564 1 Ce gxxyy
107 -2.771334 1 Ce gxxzz 116 2.333814 1 Ce gzzzz
Vector 104 Occ=0.000000D+00 E= 3.831653D+00
MO Center= -3.2D-02, 1.8D-07, 6.4D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 19.557144 1 Ce px 23 18.786011 1 Ce px
82 -14.966023 1 Ce fxxx 85 -14.938943 1 Ce fxyy
87 -14.940360 1 Ce fxzz 95 -11.841587 1 Ce fxyy
97 -11.840943 1 Ce fxzz 92 -10.936054 1 Ce fxxx
20 7.803773 1 Ce px 17 -5.236966 1 Ce px
Vector 105 Occ=0.000000D+00 E= 4.296615D+00
MO Center= 1.6D+00, 1.2D-07, 2.0D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.240834 1 Ce px 26 4.978073 1 Ce px
85 -3.639099 1 Ce fxyy 87 -3.637829 1 Ce fxzz
82 -3.606825 1 Ce fxxx 95 -3.530124 1 Ce fxyy
97 -3.530791 1 Ce fxzz 102 2.464828 1 Ce gxxxx
123 2.085692 2 N px 126 -1.437060 2 N s
Vector 106 Occ=0.000000D+00 E= 4.688455D+00
MO Center= 2.0D+00, -2.3D-07, -3.1D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.960070 2 N dyz 144 -0.981754 2 N dyz
106 0.521377 1 Ce gxxyz 96 0.375984 1 Ce fxyz
Vector 107 Occ=0.000000D+00 E= 4.688518D+00
MO Center= 2.0D+00, -2.2D-07, -3.1D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.983812 2 N dyy 139 -0.976230 2 N dzz
143 -0.494699 2 N dyy 145 0.487023 2 N dzz
107 -0.265635 1 Ce gxxzz 105 0.255518 1 Ce gxxyy
97 -0.194730 1 Ce fxzz 95 0.181113 1 Ce fxyy
Vector 108 Occ=0.000000D+00 E= 4.897923D+00
MO Center= 2.0D+00, 4.6D-09, 4.0D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.024466 2 N dxy 141 -1.497791 2 N dxy
93 -1.236804 1 Ce fxxy 103 -1.202233 1 Ce gxxxy
24 0.623911 1 Ce py 51 0.576867 1 Ce dxy
128 0.425954 2 N py 88 -0.407437 1 Ce fyyy
90 -0.407471 1 Ce fyzz 83 -0.319316 1 Ce fxxy
Vector 109 Occ=0.000000D+00 E= 4.902213D+00
MO Center= 2.0D+00, 1.4D-07, 1.9D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.024470 2 N dxz 142 -1.497562 2 N dxz
94 -1.235489 1 Ce fxxz 104 -1.201262 1 Ce gxxxz
25 0.622126 1 Ce pz 52 0.575849 1 Ce dxz
129 0.425863 2 N pz 89 -0.406008 1 Ce fyyz
91 -0.406068 1 Ce fzzz 84 -0.318008 1 Ce fxxz
Vector 110 Occ=0.000000D+00 E= 5.125600D+00
MO Center= 1.9D+00, 2.1D-08, 3.8D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.985901 2 N s 92 -2.361148 1 Ce fxxx
127 -2.049661 2 N px 82 -1.770246 1 Ce fxxx
20 1.675429 1 Ce px 102 -1.482013 1 Ce gxxxx
85 -1.463104 1 Ce fxyy 87 -1.463867 1 Ce fxzz
9 1.254501 1 Ce s 23 1.231725 1 Ce px
Vector 111 Occ=0.000000D+00 E= 6.130302D+00
MO Center= -7.8D-02, 6.0D-08, 9.5D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.600754 1 Ce fyzz 70 -2.310874 1 Ce fyzz
90 -2.250579 1 Ce fyzz 78 -1.188884 1 Ce fyyy
68 0.762449 1 Ce fyyy 88 0.740690 1 Ce fyyy
100 0.696027 1 Ce fyzz 98 -0.228121 1 Ce fyyy
Vector 112 Occ=0.000000D+00 E= 6.131575D+00
MO Center= -7.8D-02, 1.5D-08, -9.7D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.604744 1 Ce fyyz 69 -2.315004 1 Ce fyyz
89 -2.259695 1 Ce fyyz 81 -1.184167 1 Ce fzzz
71 0.758440 1 Ce fzzz 91 0.730837 1 Ce fzzz
99 0.695750 1 Ce fyyz 101 -0.228144 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 6.155034D+00
MO Center= -7.6D-02, -4.5D-09, -2.8D-09, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -2.954699 1 Ce fxzz 75 2.917442 1 Ce fxyy
67 1.891029 1 Ce fxzz 65 -1.872551 1 Ce fxyy
87 1.850496 1 Ce fxzz 85 -1.835377 1 Ce fxyy
97 -0.601311 1 Ce fxzz 95 0.575155 1 Ce fxyy
76 0.227631 1 Ce fxyz
Vector 114 Occ=0.000000D+00 E= 6.157783D+00
MO Center= -7.6D-02, 2.3D-07, 8.5D-09, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.872120 1 Ce fxyz 66 -3.763838 1 Ce fxyz
86 -3.685188 1 Ce fxyz 96 1.176138 1 Ce fxyz
Vector 115 Occ=0.000000D+00 E= 6.194965D+00
MO Center= -7.8D-02, -2.9D-07, -6.5D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.722280 1 Ce fxxy 83 -2.516639 1 Ce fxxy
63 -2.378902 1 Ce fxxy 78 -0.969643 1 Ce fyyy
80 -0.923468 1 Ce fyzz 93 0.789320 1 Ce fxxy
68 0.601599 1 Ce fyyy 70 0.570731 1 Ce fyzz
88 0.510189 1 Ce fyyy 90 0.481670 1 Ce fyzz
Vector 116 Occ=0.000000D+00 E= 6.198392D+00
MO Center= -7.9D-02, -3.2D-07, -2.5D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.723264 1 Ce fxxz 84 -2.510321 1 Ce fxxz
64 -2.379438 1 Ce fxxz 81 -0.975528 1 Ce fzzz
79 -0.896304 1 Ce fyyz 94 0.790760 1 Ce fxxz
71 0.607214 1 Ce fzzz 69 0.556155 1 Ce fyyz
91 0.520404 1 Ce fzzz 89 0.471060 1 Ce fyyz
Vector 117 Occ=0.000000D+00 E= 6.401627D+00
MO Center= 1.5D-02, 1.7D-07, 2.9D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.333309 1 Ce fxyy 77 2.293619 1 Ce fxzz
85 -2.219318 1 Ce fxyy 87 -2.195069 1 Ce fxzz
26 -2.138219 1 Ce px 23 2.098490 1 Ce px
72 -1.587524 1 Ce fxxx 65 -1.442304 1 Ce fxyy
67 -1.415959 1 Ce fxzz 95 1.263124 1 Ce fxyy
Vector 118 Occ=0.000000D+00 E= 7.125103D+00
MO Center= -9.2D-02, 1.3D-07, -5.6D-09, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.493894 1 Ce gxxyy 107 3.495125 1 Ce gxxzz
8 -3.156577 1 Ce s 44 3.166982 1 Ce dxx
114 3.038503 1 Ce gyyzz 47 2.969791 1 Ce dyy
49 2.971188 1 Ce dzz 50 -2.665156 1 Ce dxx
102 2.475735 1 Ce gxxxx 5 -2.405857 1 Ce s
Vector 119 Occ=0.000000D+00 E= 7.814259D+00
MO Center= -8.0D-02, -1.3D-07, -1.6D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.707503 1 Ce py 24 17.865092 1 Ce py
83 -16.081320 1 Ce fxxy 88 -16.079504 1 Ce fyyy
90 -16.079494 1 Ce fyzz 18 -12.188059 1 Ce py
27 7.846278 1 Ce py 73 -6.652492 1 Ce fxxy
78 -6.651553 1 Ce fyyy 80 -6.651185 1 Ce fyzz
Vector 120 Occ=0.000000D+00 E= 7.815042D+00
MO Center= -8.0D-02, 5.8D-08, 5.6D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.706192 1 Ce pz 25 17.865845 1 Ce pz
84 -16.082092 1 Ce fxxz 89 -16.078741 1 Ce fyyz
91 -16.080031 1 Ce fzzz 19 -12.189967 1 Ce pz
28 7.846368 1 Ce pz 74 -6.650471 1 Ce fxxz
79 -6.651453 1 Ce fyyz 81 -6.649494 1 Ce fzzz
Vector 121 Occ=0.000000D+00 E= 7.950599D+00
MO Center= -4.7D-02, -1.5D-08, 9.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.149095 1 Ce px 23 18.391245 1 Ce px
82 -17.243229 1 Ce fxxx 85 -17.222156 1 Ce fxyy
87 -17.223560 1 Ce fxzz 26 13.013607 1 Ce px
17 -12.735215 1 Ce px 95 -8.182137 1 Ce fxyy
97 -8.181707 1 Ce fxzz 92 -7.669059 1 Ce fxxx
Vector 122 Occ=0.000000D+00 E= 1.025388D+01
MO Center= -7.8D-02, 5.2D-08, 8.4D-10, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.376651 1 Ce dyy 55 -4.359949 1 Ce dzz
47 -3.711593 1 Ce dyy 49 3.699421 1 Ce dzz
41 3.542614 1 Ce dyy 43 -3.530601 1 Ce dzz
105 -2.422190 1 Ce gxxyy 107 2.433219 1 Ce gxxzz
112 -2.428250 1 Ce gyyyy 116 2.419318 1 Ce gzzzz
Vector 123 Occ=0.000000D+00 E= 1.025609D+01
MO Center= -7.8D-02, -2.6D-09, -9.7D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.736065 1 Ce dyz 48 -7.410851 1 Ce dyz
42 7.073226 1 Ce dyz 106 -4.854979 1 Ce gxxyz
113 -4.847259 1 Ce gyyyz 115 -4.847259 1 Ce gyzzz
36 -3.490892 1 Ce dyz 60 0.414377 1 Ce dyz
Vector 124 Occ=0.000000D+00 E= 1.032639D+01
MO Center= -7.5D-02, -7.2D-08, -6.7D-10, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 9.113473 1 Ce dxz 46 -7.573231 1 Ce dxz
40 7.130830 1 Ce dxz 104 -5.256410 1 Ce gxxxz
109 -5.085470 1 Ce gxyyz 111 -5.085439 1 Ce gxzzz
34 -3.499869 1 Ce dxz 58 0.532162 1 Ce dxz
94 -0.189087 1 Ce fxxz 28 0.159561 1 Ce pz
Vector 125 Occ=0.000000D+00 E= 1.032867D+01
MO Center= -7.4D-02, -3.6D-08, -1.5D-10, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.111860 1 Ce dxy 45 -7.572300 1 Ce dxy
39 7.130589 1 Ce dxy 103 -5.255506 1 Ce gxxxy
108 -5.084512 1 Ce gxyyy 110 -5.084494 1 Ce gxyzz
33 -3.499955 1 Ce dxy 57 0.532092 1 Ce dxy
93 -0.187921 1 Ce fxxy 27 0.158075 1 Ce py
Vector 126 Occ=0.000000D+00 E= 1.046602D+01
MO Center= -6.6D-02, -8.5D-09, -9.7D-12, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.896717 1 Ce dxx 44 -4.853730 1 Ce dxx
38 4.253068 1 Ce dxx 102 -3.879658 1 Ce gxxxx
114 3.085314 1 Ce gyyzz 55 -2.904568 1 Ce dzz
53 -2.878868 1 Ce dyy 49 2.100926 1 Ce dzz
32 -2.089523 1 Ce dxx 47 2.079145 1 Ce dyy
Vector 127 Occ=0.000000D+00 E= 1.256946D+01
MO Center= 2.0D+00, 2.3D-09, 3.6D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.215696 2 N s 126 5.110827 2 N s
134 -3.197888 2 N dxx 137 -3.205401 2 N dyy
139 -3.205897 2 N dzz 140 -2.318666 2 N dxx
143 -2.317567 2 N dyy 145 -2.317317 2 N dzz
118 -1.855906 2 N s 130 -1.168700 2 N s
Vector 128 Occ=0.000000D+00 E= 1.673220D+01
MO Center= -7.8D-02, -9.4D-10, -2.3D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.577135 1 Ce pz 74 -16.248762 1 Ce fxxz
79 -16.250809 1 Ce fyyz 81 -16.250899 1 Ce fzzz
25 12.425086 1 Ce pz 84 -12.347958 1 Ce fxxz
89 -12.344156 1 Ce fyyz 91 -12.344074 1 Ce fzzz
19 9.913123 1 Ce pz 16 8.605178 1 Ce pz
Vector 129 Occ=0.000000D+00 E= 1.673280D+01
MO Center= -7.8D-02, 5.4D-09, 1.6D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.574795 1 Ce py 73 -16.248309 1 Ce fxxy
78 -16.250108 1 Ce fyyy 80 -16.250408 1 Ce fyzz
24 12.423844 1 Ce py 83 -12.346654 1 Ce fxxy
88 -12.342937 1 Ce fyyy 90 -12.342750 1 Ce fyzz
18 9.914316 1 Ce py 15 8.605237 1 Ce py
Vector 130 Occ=0.000000D+00 E= 1.686680D+01
MO Center= -8.1D-02, -1.2D-08, -7.6D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.298733 1 Ce px 72 -16.518531 1 Ce fxxx
75 -16.520431 1 Ce fxyy 77 -16.520494 1 Ce fxzz
82 -13.281744 1 Ce fxxx 85 -13.259460 1 Ce fxyy
87 -13.259350 1 Ce fxzz 23 12.926941 1 Ce px
17 9.511532 1 Ce px 14 8.671503 1 Ce px
Vector 131 Occ=0.000000D+00 E= 2.440768D+01
MO Center= -7.4D-02, 2.6D-09, 2.9D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.945097 1 Ce s 4 -24.670334 1 Ce s
32 -12.832380 1 Ce dxx 35 -12.803529 1 Ce dyy
37 -12.803688 1 Ce dzz 3 12.280619 1 Ce s
2 -4.668831 1 Ce s 6 4.469428 1 Ce s
7 2.778668 1 Ce s 44 -2.258546 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 4.915803D+01
MO Center= 2.0D+00, -1.7D-10, -1.3D-12, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.568515 2 N s 122 5.338842 2 N s
118 -4.306778 2 N s 117 2.607767 2 N s
137 -2.443566 2 N dyy 139 -2.443574 2 N dzz
134 -2.426690 2 N dxx 140 -2.380348 2 N dxx
143 -2.324230 2 N dyy 145 -2.324218 2 N dzz
Vector 133 Occ=0.000000D+00 E= 6.282173D+01
MO Center= -7.8D-02, 2.8D-11, 1.8D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.836163 1 Ce pz 16 7.773518 1 Ce pz
19 7.681380 1 Ce pz 74 -7.241958 1 Ce fxxz
79 -7.242546 1 Ce fyyz 81 -7.242627 1 Ce fzzz
25 4.571988 1 Ce pz 84 -4.511601 1 Ce fxxz
89 -4.510096 1 Ce fyyz 91 -4.510056 1 Ce fzzz
Vector 134 Occ=0.000000D+00 E= 6.282233D+01
MO Center= -7.8D-02, 3.0D-09, 1.8D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.836043 1 Ce py 15 7.773312 1 Ce py
18 7.681567 1 Ce py 73 -7.241800 1 Ce fxxy
78 -7.242705 1 Ce fyyy 80 -7.242589 1 Ce fyzz
24 4.571912 1 Ce py 83 -4.511627 1 Ce fxxy
88 -4.509959 1 Ce fyyy 90 -4.510016 1 Ce fyzz
Vector 135 Occ=0.000000D+00 E= 6.290859D+01
MO Center= -7.8D-02, -3.5D-09, -3.8D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.134973 1 Ce px 14 7.834868 1 Ce px
17 7.574697 1 Ce px 72 -7.375796 1 Ce fxxx
75 -7.376809 1 Ce fxyy 77 -7.377006 1 Ce fxzz
82 -4.876622 1 Ce fxxx 85 -4.867418 1 Ce fxyy
87 -4.867317 1 Ce fxzz 23 4.752670 1 Ce px
Vector 136 Occ=0.000000D+00 E= 8.694918D+01
MO Center= -7.7D-02, 4.7D-10, -1.3D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.357362 1 Ce s 4 -34.032783 1 Ce s
3 24.281616 1 Ce s 32 -12.981406 1 Ce dxx
35 -12.970786 1 Ce dyy 37 -12.970808 1 Ce dzz
2 -11.005153 1 Ce s 6 3.110380 1 Ce s
7 2.704744 1 Ce s 8 -2.164280 1 Ce s
Vector 137 Occ=0.000000D+00 E= 1.344868D+02
MO Center= -7.8D-02, -1.4D-10, 1.1D-10, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 11.040780 1 Ce s 5 9.699019 1 Ce s
4 -9.328333 1 Ce s 2 -6.694704 1 Ce s
32 -2.920329 1 Ce dxx 35 -2.918522 1 Ce dyy
37 -2.918521 1 Ce dzz 1 1.210836 1 Ce s
8 -0.812473 1 Ce s 7 0.479379 1 Ce s
Vector 138 Occ=0.000000D+00 E= 1.669252D+02
MO Center= -7.8D-02, -1.2D-09, -3.5D-11, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.774043 1 Ce py 63 25.901842 1 Ce fxxy
68 25.901716 1 Ce fyyy 70 25.901699 1 Ce fyzz
18 -21.858549 1 Ce py 73 15.381307 1 Ce fxxy
78 15.381809 1 Ce fyyy 80 15.381821 1 Ce fyzz
21 -10.443927 1 Ce py 83 4.039009 1 Ce fxxy
Vector 139 Occ=0.000000D+00 E= 1.669259D+02
MO Center= -7.8D-02, 1.1D-12, -8.8D-12, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.773994 1 Ce pz 64 25.901840 1 Ce fxxz
69 25.901682 1 Ce fyyz 71 25.901691 1 Ce fzzz
19 -21.858604 1 Ce pz 74 15.381332 1 Ce fxxz
79 15.381855 1 Ce fyyz 81 15.381849 1 Ce fzzz
22 -10.443959 1 Ce pz 84 4.039026 1 Ce fxxz
Vector 140 Occ=0.000000D+00 E= 1.669997D+02
MO Center= -7.8D-02, 1.3D-09, -4.7D-11, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.758812 1 Ce px 62 25.917280 1 Ce fxxx
65 25.917080 1 Ce fxyy 67 25.917095 1 Ce fxzz
17 -21.817169 1 Ce px 72 15.472011 1 Ce fxxx
75 15.473181 1 Ce fxyy 77 15.473172 1 Ce fxzz
20 -10.624691 1 Ce px 82 4.255383 1 Ce fxxx
Vector 141 Occ=0.000000D+00 E= 2.549325D+02
MO Center= -7.8D-02, 1.5D-11, -6.9D-11, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.352825 1 Ce s 3 22.852451 1 Ce s
4 -21.764353 1 Ce s 2 -12.522487 1 Ce s
32 -7.279949 1 Ce dxx 35 -7.274449 1 Ce dyy
37 -7.274449 1 Ce dzz 8 -1.693811 1 Ce s
7 1.302370 1 Ce s 50 0.983762 1 Ce dxx
Vector 142 Occ=0.000000D+00 E= 4.641700D+02
MO Center= -7.8D-02, 2.3D-11, 2.2D-11, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.786754 1 Ce s 5 19.093087 1 Ce s
4 -18.200443 1 Ce s 2 -17.893865 1 Ce s
32 -5.700949 1 Ce dxx 35 -5.696671 1 Ce dyy
37 -5.696672 1 Ce dzz 1 1.917485 1 Ce s
8 -1.673533 1 Ce s 50 0.903355 1 Ce dxx
Line search:
step= 1.00 grad=-1.5D-02 hess=-5.4D-04 energy= -529.343088 mode=negative
new step= 2.00 predicted energy= -529.359476
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 -0.05436657 0.00000000 0.00000000
2 N 7.0000 1.95408518 0.00000000 0.00000000
Atomic Mass
-----------
Ce 139.905300
N 14.003070
Effective nuclear repulsion energy (a.u.) 106.9709359686
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
19.8900000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.84D-08 1.43D-06 9.44D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -529.3582568158 2.11D-01 9.38D-02 353.5
2 -529.3590501105 1.41D-02 7.27D-03 359.0
3 -529.3595220744 5.48D-02 1.41D-02 374.4
4 -529.3596578323 3.12D-03 2.10D-03 380.1
ga_iter_lsolve: convergence stagnant ... aborting solve
Disabled NR: increased maxiter to ***
5 -529.3596940254 2.54D-02 6.28D-03 385.6
6 -529.3598472551 2.64D-02 5.98D-03 392.3
7 -529.3598943779 4.31D-02 1.15D-02 399.0
8 -529.3600109787 2.43D-02 6.40D-03 405.7
9 -529.3600368287 1.80D-02 4.54D-03 408.1
10 -529.3601174976 2.46D-02 4.81D-03 409.6
11 -529.3602063312 2.66D-02 7.44D-03 411.9
12 -529.3602561818 3.00D-02 6.95D-03 414.4
13 -529.3603174076 3.31D-02 4.76D-03 416.7
14 -529.3603638576 2.77D-02 5.64D-03 419.1
15 -529.3603838772 2.09D-02 4.24D-03 421.8
16 -529.3604079158 1.55D-02 2.83D-03 424.2
17 -529.3604359902 2.24D-02 3.99D-03 425.5
18 -529.3604488107 2.35D-02 3.58D-03 428.0
19 -529.3604698189 6.12D-03 1.13D-03 430.3
20 -529.3604736190 6.66D-03 1.79D-03 432.8
21 -529.3604761701 7.12D-03 1.77D-03 435.1
22 -529.3604780186 2.91D-03 7.28D-04 437.5
23 -529.3604784328 3.01D-03 7.21D-04 439.9
24 -529.3604793033 3.34D-03 6.82D-04 442.2
25 -529.3604797254 2.79D-03 6.13D-04 444.7
26 -529.3604800335 2.33D-03 3.67D-04 447.0
27 -529.3604803719 1.43D-03 2.49D-04 449.4
28 -529.3604804632 1.22D-03 2.99D-04 451.7
29 -529.3604807493 1.65D-03 3.56D-04 453.0
30 -529.3604807921 1.20D-03 2.19D-04 455.5
31 -529.3604808401 5.31D-04 1.10D-04 457.9
32 -529.3604808592 5.31D-04 1.21D-04 460.2
33 -529.3604808725 3.70D-04 6.95D-05 462.4
Total DFT energy = -529.360480872455
One electron energy = -987.788584836660
Coulomb energy = 430.866246475438
Exchange-Corr. energy = -27.767936977749
Nuclear repulsion energy = 55.329794466517
Numeric. integr. density = 35.999994275732
Total iterative time = 110.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.454526D+01
MO Center= 2.0D+00, 3.6D-09, -8.2D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559109 2 N s 118 0.460173 2 N s
Vector 2 Occ=2.000000D+00 E=-1.144374D+01
MO Center= -5.2D-02, -2.3D-08, 1.0D-09, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.082114 1 Ce s 4 1.013297 1 Ce s
3 -0.581860 1 Ce s 2 0.207876 1 Ce s
6 -0.204185 1 Ce s
Vector 3 Occ=2.000000D+00 E=-8.392113D+00
MO Center= -5.4D-02, -6.0D-08, -4.7D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.641991 1 Ce py 12 0.319263 1 Ce py
Vector 4 Occ=2.000000D+00 E=-8.392109D+00
MO Center= -5.4D-02, -1.6D-08, -4.8D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.641993 1 Ce pz 13 0.319264 1 Ce pz
Vector 5 Occ=2.000000D+00 E=-8.341968D+00
MO Center= -5.6D-02, 8.1D-08, -1.7D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.641166 1 Ce px 11 0.318895 1 Ce px
Vector 6 Occ=2.000000D+00 E=-4.554454D+00
MO Center= -5.4D-02, 1.0D-07, -1.4D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.489350 1 Ce dyy 37 -0.489331 1 Ce dzz
41 0.340607 1 Ce dyy 43 -0.340593 1 Ce dzz
Vector 7 Occ=2.000000D+00 E=-4.554452D+00
MO Center= -5.4D-02, -1.5D-07, 1.4D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.978680 1 Ce dyz 42 0.681199 1 Ce dyz
48 0.248729 1 Ce dyz
Vector 8 Occ=2.000000D+00 E=-4.526030D+00
MO Center= -5.6D-02, -1.1D-07, -2.0D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.978968 1 Ce dxy 39 0.681856 1 Ce dxy
45 0.249102 1 Ce dxy
Vector 9 Occ=2.000000D+00 E=-4.526027D+00
MO Center= -5.6D-02, 1.3D-07, 1.8D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.978969 1 Ce dxz 40 0.681854 1 Ce dxz
46 0.249104 1 Ce dxz
Vector 10 Occ=2.000000D+00 E=-4.514481D+00
MO Center= -5.7D-02, 9.3D-08, -1.5D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564290 1 Ce dxx 38 0.393222 1 Ce dxx
35 -0.283324 1 Ce dyy 37 -0.283358 1 Ce dzz
41 -0.196543 1 Ce dyy 43 -0.196566 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.835195D+00
MO Center= -1.0D-01, 5.1D-07, -8.7D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.755788 1 Ce s 4 -0.557371 1 Ce s
8 -0.352833 1 Ce s 3 0.286023 1 Ce s
47 -0.204663 1 Ce dyy 49 -0.204661 1 Ce dzz
44 -0.191515 1 Ce dxx 53 -0.158729 1 Ce dyy
55 -0.158727 1 Ce dzz
Vector 12 Occ=2.000000D+00 E=-1.133522D+00
MO Center= 1.9D-01, 5.8D-07, -2.3D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.558380 1 Ce px 20 0.434839 1 Ce px
14 0.362664 1 Ce px 122 0.171369 2 N s
Vector 13 Occ=2.000000D+00 E=-1.129163D+00
MO Center= -8.9D-02, -3.1D-06, -9.1D-08, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.603346 1 Ce py 21 0.500051 1 Ce py
15 0.401111 1 Ce py 12 0.156672 1 Ce py
Vector 14 Occ=2.000000D+00 E=-1.129163D+00
MO Center= -8.9D-02, 3.3D-06, 8.9D-08, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.603346 1 Ce pz 22 0.500048 1 Ce pz
16 0.401112 1 Ce pz 13 0.156672 1 Ce pz
Vector 15 Occ=2.000000D+00 E=-8.039391D-01
MO Center= 1.6D+00, -4.2D-07, -6.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.553109 2 N s 126 0.392812 2 N s
23 -0.259721 1 Ce px 20 -0.204891 1 Ce px
118 -0.184742 2 N s 14 -0.154272 1 Ce px
Vector 16 Occ=2.000000D+00 E=-4.228855D-01
MO Center= 1.1D+00, 8.5D-05, -3.3D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.449100 1 Ce fxyy 67 0.449075 1 Ce fxzz
123 0.314121 2 N px 75 0.305912 1 Ce fxyy
77 0.305894 1 Ce fxzz 62 -0.302023 1 Ce fxxx
85 0.280978 1 Ce fxyy 87 0.280958 1 Ce fxzz
50 -0.266920 1 Ce dxx 127 0.254306 2 N px
Vector 17 Occ=2.000000D+00 E=-4.194998D-01
MO Center= 1.3D+00, 3.1D-05, 2.0D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.490560 1 Ce dxz 58 0.337646 1 Ce dxz
64 0.333227 1 Ce fxxz 125 0.327780 2 N pz
129 0.295406 2 N pz 74 0.231859 1 Ce fxxz
121 0.217171 2 N pz 84 0.197108 1 Ce fxxz
34 -0.152194 1 Ce dxz
Vector 18 Occ=2.000000D+00 E=-4.194989D-01
MO Center= 1.3D+00, -1.3D-04, -1.6D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.490627 1 Ce dxy 57 0.337685 1 Ce dxy
63 0.333043 1 Ce fxxy 124 0.327785 2 N py
128 0.295412 2 N py 73 0.231734 1 Ce fxxy
120 0.217174 2 N py 83 0.197009 1 Ce fxxy
33 -0.152210 1 Ce dxy
Vector 19 Occ=0.000000D+00 E=-3.202791D-01
MO Center= -6.0D-02, 6.2D-05, -3.9D-06, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.254131 1 Ce fyzz 80 0.863755 1 Ce fyzz
90 0.721682 1 Ce fyzz 68 -0.416789 1 Ce fyyy
100 0.357128 1 Ce fyzz 78 -0.287078 1 Ce fyyy
88 -0.239822 1 Ce fyyy
Vector 20 Occ=0.000000D+00 E=-3.202722D-01
MO Center= -5.8D-02, 6.1D-06, 6.5D-07, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.268426 1 Ce fyyz 79 0.873601 1 Ce fyyz
89 0.729911 1 Ce fyyz 71 -0.421518 1 Ce fzzz
99 0.361205 1 Ce fyyz 81 -0.290336 1 Ce fzzz
91 -0.242544 1 Ce fzzz
Vector 21 Occ=0.000000D+00 E=-3.199770D-01
MO Center= -1.4D-01, -2.7D-05, 3.1D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.615918 1 Ce fxyy 67 0.615502 1 Ce fxzz
75 0.414540 1 Ce fxyy 77 0.414254 1 Ce fxzz
62 -0.411204 1 Ce fxxx 50 0.337401 1 Ce dxx
85 0.324841 1 Ce fxyy 87 0.324600 1 Ce fxzz
72 -0.286819 1 Ce fxxx 56 0.277625 1 Ce dxx
Vector 22 Occ=0.000000D+00 E=-3.102307D-01
MO Center= -2.2D-01, 1.2D-04, -5.3D-06, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.930254 1 Ce fxyy 67 -0.930582 1 Ce fxzz
75 0.641286 1 Ce fxyy 77 -0.641508 1 Ce fxzz
85 0.542398 1 Ce fxyy 87 -0.542581 1 Ce fxzz
95 0.312368 1 Ce fxyy 97 -0.312445 1 Ce fxzz
53 -0.234094 1 Ce dyy 55 0.234166 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-3.100730D-01
MO Center= -2.2D-01, -1.7D-04, 5.8D-06, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859054 1 Ce fxyz 76 1.281944 1 Ce fxyz
86 1.084339 1 Ce fxyz 96 0.625026 1 Ce fxyz
54 -0.469752 1 Ce dyz 60 -0.317215 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-3.009663D-01
MO Center= -3.1D-01, 1.5D-04, 1.4D-06, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.143464 1 Ce fxxz 74 0.786415 1 Ce fxxz
84 0.669190 1 Ce fxxz 52 -0.508672 1 Ce dxz
58 -0.392111 1 Ce dxz 94 0.361650 1 Ce fxxz
71 -0.286051 1 Ce fzzz 69 -0.280577 1 Ce fyyz
81 -0.197739 1 Ce fzzz 79 -0.193867 1 Ce fyyz
Vector 25 Occ=0.000000D+00 E=-3.009611D-01
MO Center= -3.1D-01, -1.3D-04, -1.7D-06, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.143489 1 Ce fxxy 73 0.786433 1 Ce fxxy
83 0.669206 1 Ce fxxy 51 -0.508632 1 Ce dxy
57 -0.392091 1 Ce dxy 93 0.361662 1 Ce fxxy
68 -0.286010 1 Ce fyyy 70 -0.280722 1 Ce fyzz
78 -0.197712 1 Ce fyyy 80 -0.193968 1 Ce fyzz
Vector 26 Occ=0.000000D+00 E=-2.720185D-01
MO Center= -6.6D-01, 2.6D-06, -1.6D-08, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.662573 1 Ce s 26 -0.638961 1 Ce px
23 0.263946 1 Ce px 5 0.237056 1 Ce s
92 0.232270 1 Ce fxxx 95 0.218883 1 Ce fxyy
97 0.218892 1 Ce fxzz 50 -0.204280 1 Ce dxx
8 -0.198855 1 Ce s 4 -0.172522 1 Ce s
Vector 27 Occ=0.000000D+00 E=-2.591960D-01
MO Center= 6.4D-02, 1.0D-05, -5.0D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.477111 1 Ce dyy 55 -0.477089 1 Ce dzz
65 0.447187 1 Ce fxyy 67 -0.447119 1 Ce fxzz
59 0.403147 1 Ce dyy 61 -0.403124 1 Ce dzz
75 0.308782 1 Ce fxyy 77 -0.308736 1 Ce fxzz
85 0.240307 1 Ce fxyy 87 -0.240258 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.591544D-01
MO Center= 6.5D-02, -1.1D-05, 4.9D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.953535 1 Ce dyz 66 0.896984 1 Ce fxyz
60 0.805816 1 Ce dyz 76 0.619547 1 Ce fxyz
86 0.482284 1 Ce fxyz 36 -0.273324 1 Ce dyz
48 0.207392 1 Ce dyz 42 -0.180775 1 Ce dyz
Vector 29 Occ=0.000000D+00 E=-1.984819D-01
MO Center= -1.3D-01, 6.2D-06, 2.7D-07, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.065146 1 Ce pz 58 -0.682998 1 Ce dxz
52 -0.537300 1 Ce dxz 25 -0.512805 1 Ce pz
64 -0.456385 1 Ce fxxz 31 0.433916 1 Ce pz
94 -0.393009 1 Ce fxxz 99 -0.389136 1 Ce fyyz
101 -0.388954 1 Ce fzzz 74 -0.318098 1 Ce fxxz
Vector 30 Occ=0.000000D+00 E=-1.984816D-01
MO Center= -1.3D-01, -2.2D-05, -2.4D-07, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.065135 1 Ce py 57 -0.682989 1 Ce dxy
51 -0.537287 1 Ce dxy 24 -0.512802 1 Ce py
63 -0.456437 1 Ce fxxy 30 0.433914 1 Ce py
93 -0.393022 1 Ce fxxy 98 -0.388947 1 Ce fyyy
100 -0.389120 1 Ce fyzz 73 -0.318134 1 Ce fxxy
Vector 31 Occ=0.000000D+00 E=-1.623395D-01
MO Center= -5.6D-01, 5.1D-06, -2.4D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.888473 1 Ce px 26 0.789249 1 Ce px
9 0.763481 1 Ce s 130 -0.636130 2 N s
126 0.517145 2 N s 23 -0.479347 1 Ce px
56 -0.472048 1 Ce dxx 92 -0.349779 1 Ce fxxx
95 -0.321082 1 Ce fxyy 97 -0.321082 1 Ce fxzz
Vector 32 Occ=0.000000D+00 E=-1.241856D-01
MO Center= 3.6D-01, -1.6D-05, -1.3D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.886603 1 Ce pz 52 0.631589 1 Ce dxz
58 0.567613 1 Ce dxz 28 0.513063 1 Ce pz
64 0.334574 1 Ce fxxz 25 -0.305122 1 Ce pz
94 -0.299787 1 Ce fxxz 133 -0.294123 2 N pz
129 -0.270993 2 N pz 74 0.227285 1 Ce fxxz
Vector 33 Occ=0.000000D+00 E=-1.241848D-01
MO Center= 3.6D-01, 1.4D-05, 1.5D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.886607 1 Ce py 51 0.631581 1 Ce dxy
57 0.567604 1 Ce dxy 27 0.513035 1 Ce py
63 0.334591 1 Ce fxxy 24 -0.305118 1 Ce py
93 -0.299762 1 Ce fxxy 132 -0.294122 2 N py
128 -0.270992 2 N py 73 0.227297 1 Ce fxxy
Vector 34 Occ=0.000000D+00 E=-7.910310D-02
MO Center= 2.7D-01, 5.3D-06, -1.5D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.812785 1 Ce s 10 -2.573588 1 Ce s
56 -0.525493 1 Ce dxx 26 -0.444975 1 Ce px
59 -0.422706 1 Ce dyy 61 -0.422711 1 Ce dzz
8 -0.327578 1 Ce s 50 -0.270030 1 Ce dxx
126 0.207392 2 N s 131 0.206703 2 N px
Vector 35 Occ=0.000000D+00 E=-4.907619D-02
MO Center= -2.9D-01, 3.5D-06, -1.1D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.851509 1 Ce s 130 -2.362618 2 N s
29 1.747516 1 Ce px 131 1.002373 2 N px
10 -0.846320 1 Ce s 56 0.785505 1 Ce dxx
126 -0.755434 2 N s 26 0.568266 1 Ce px
59 -0.561864 1 Ce dyy 61 -0.561855 1 Ce dzz
Vector 36 Occ=0.000000D+00 E= 3.379720D-02
MO Center= 2.1D+00, 2.3D-05, 4.3D-07, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.537750 1 Ce py 93 -1.493265 1 Ce fxxy
132 -1.487708 2 N py 98 -1.452716 1 Ce fyyy
100 -1.452720 1 Ce fyzz 24 -0.857071 1 Ce py
128 0.456601 2 N py 51 0.337441 1 Ce dxy
83 -0.225229 1 Ce fxxy 88 -0.206374 1 Ce fyyy
Vector 37 Occ=0.000000D+00 E= 3.379727D-02
MO Center= 2.1D+00, 2.4D-07, -4.8D-07, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.537903 1 Ce pz 94 -1.493332 1 Ce fxxz
133 -1.487702 2 N pz 99 -1.452780 1 Ce fyyz
101 -1.452776 1 Ce fzzz 25 -0.857113 1 Ce pz
129 0.456597 2 N pz 52 0.337445 1 Ce dxz
84 -0.225237 1 Ce fxxz 89 -0.206374 1 Ce fyyz
Vector 38 Occ=0.000000D+00 E= 4.027717D-02
MO Center= -2.7D-01, 9.2D-07, 4.8D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.726548 1 Ce pz 94 -3.581412 1 Ce fxxz
99 -3.488960 1 Ce fyyz 101 -3.488959 1 Ce fzzz
25 -2.398849 1 Ce pz 31 -1.587060 1 Ce pz
133 0.572694 2 N pz 89 -0.454187 1 Ce fyyz
91 -0.454207 1 Ce fzzz 84 -0.418961 1 Ce fxxz
Vector 39 Occ=0.000000D+00 E= 4.027740D-02
MO Center= -2.7D-01, -3.9D-05, -5.0D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.726612 1 Ce py 93 -3.581432 1 Ce fxxy
98 -3.488989 1 Ce fyyy 100 -3.488985 1 Ce fyzz
24 -2.398862 1 Ce py 30 -1.587055 1 Ce py
132 0.572668 2 N py 88 -0.454211 1 Ce fyyy
90 -0.454193 1 Ce fyzz 83 -0.418966 1 Ce fxxy
Vector 40 Occ=0.000000D+00 E= 4.360598D-02
MO Center= 8.0D-01, 9.8D-06, 9.6D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.472506 2 N s 9 -4.329089 1 Ce s
126 -3.425348 2 N s 29 -1.971785 1 Ce px
131 -0.952986 2 N px 26 0.614988 1 Ce px
122 0.576645 2 N s 56 0.556514 1 Ce dxx
59 0.479851 1 Ce dyy 61 0.479842 1 Ce dzz
Vector 41 Occ=0.000000D+00 E= 5.573435D-02
MO Center= 1.9D+00, -1.3D-06, 3.3D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.791658 1 Ce s 59 -3.194344 1 Ce dyy
61 -3.194334 1 Ce dzz 56 -2.705728 1 Ce dxx
10 -2.143355 1 Ce s 131 -1.685877 2 N px
130 1.130289 2 N s 8 -1.066640 1 Ce s
126 -0.915298 2 N s 53 -0.798735 1 Ce dyy
Vector 42 Occ=0.000000D+00 E= 8.414467D-02
MO Center= 4.1D-01, 6.5D-07, -2.5D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.569764 1 Ce s 26 6.061101 1 Ce px
56 -3.313588 1 Ce dxx 10 -3.185768 1 Ce s
130 -2.946391 2 N s 59 -2.862237 1 Ce dyy
61 -2.862225 1 Ce dzz 92 -2.376890 1 Ce fxxx
95 -2.349076 1 Ce fxyy 97 -2.349075 1 Ce fxzz
Vector 43 Occ=0.000000D+00 E= 1.360746D-01
MO Center= -7.2D-02, -2.0D-06, 2.7D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.126697 1 Ce dyz 113 -0.945804 1 Ce gyyyz
115 -0.945805 1 Ce gyzzz 106 -0.891634 1 Ce gxxyz
48 -0.599309 1 Ce dyz 54 -0.401738 1 Ce dyz
42 0.295542 1 Ce dyz 36 0.259541 1 Ce dyz
Vector 44 Occ=0.000000D+00 E= 1.360782D-01
MO Center= -7.2D-02, -4.3D-07, -2.0D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.063291 1 Ce dyy 61 -1.063412 1 Ce dzz
112 -0.472912 1 Ce gyyyy 116 0.472913 1 Ce gzzzz
105 -0.445844 1 Ce gxxyy 107 0.445827 1 Ce gxxzz
47 -0.299664 1 Ce dyy 49 0.299663 1 Ce dzz
53 -0.200859 1 Ce dyy 55 0.200840 1 Ce dzz
Vector 45 Occ=0.000000D+00 E= 2.017865D-01
MO Center= 2.0D-01, -3.1D-04, -4.2D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.818977 1 Ce dxy 27 1.312377 1 Ce py
132 -1.114384 2 N py 108 -1.050295 1 Ce gxyyy
110 -1.050292 1 Ce gxyzz 103 -0.876557 1 Ce gxxxy
93 -0.787090 1 Ce fxxy 45 -0.580849 1 Ce dxy
30 0.496295 1 Ce py 24 -0.410227 1 Ce py
Vector 46 Occ=0.000000D+00 E= 2.017874D-01
MO Center= 2.0D-01, -6.4D-07, 4.7D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.818976 1 Ce dxz 28 1.312377 1 Ce pz
133 -1.114379 2 N pz 109 -1.050292 1 Ce gxyyz
111 -1.050296 1 Ce gxzzz 104 -0.876559 1 Ce gxxxz
94 -0.787091 1 Ce fxxz 46 -0.580850 1 Ce dxz
31 0.496292 1 Ce pz 25 -0.410225 1 Ce pz
Vector 47 Occ=0.000000D+00 E= 2.027354D-01
MO Center= -1.6D-01, 3.2D-04, -5.3D-07, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -4.672868 1 Ce px 9 4.428986 1 Ce s
92 3.013458 1 Ce fxxx 126 -2.145462 2 N s
95 1.904191 1 Ce fxyy 97 1.904198 1 Ce fxzz
59 -1.869794 1 Ce dyy 61 -1.869766 1 Ce dzz
29 1.072957 1 Ce px 23 0.872097 1 Ce px
Vector 48 Occ=0.000000D+00 E= 2.513202D-01
MO Center= 1.1D+00, -1.1D-06, 8.4D-10, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 20.372496 1 Ce px 130 -9.546844 2 N s
95 -6.936954 1 Ce fxyy 97 -6.936977 1 Ce fxzz
92 -6.806948 1 Ce fxxx 23 -6.492053 1 Ce px
56 4.743433 1 Ce dxx 131 3.853661 2 N px
9 3.435949 1 Ce s 126 -2.382889 2 N s
Vector 49 Occ=0.000000D+00 E= 3.347406D-01
MO Center= 1.5D-02, -4.0D-06, 1.8D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.926847 1 Ce fxyy 97 -1.926717 1 Ce fxzz
65 -0.475296 1 Ce fxyy 67 0.475299 1 Ce fxzz
85 -0.275815 1 Ce fxyy 87 0.275820 1 Ce fxzz
75 -0.228680 1 Ce fxyy 77 0.228685 1 Ce fxzz
105 -0.166975 1 Ce gxxyy 107 0.166977 1 Ce gxxzz
Vector 50 Occ=0.000000D+00 E= 3.347816D-01
MO Center= 1.5D-02, 5.0D-06, -1.9D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.853561 1 Ce fxyz 66 -0.950700 1 Ce fxyz
86 -0.551957 1 Ce fxyz 76 -0.457634 1 Ce fxyz
106 -0.333943 1 Ce gxxyz 54 0.154826 1 Ce dyz
144 0.151241 2 N dyz
Vector 51 Occ=0.000000D+00 E= 3.391586D-01
MO Center= -8.6D-02, 8.1D-07, -2.3D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.416682 1 Ce fyzz 98 -0.805494 1 Ce fyyy
70 -0.582760 1 Ce fyzz 90 -0.325552 1 Ce fyzz
80 -0.279586 1 Ce fyzz 110 -0.230259 1 Ce gxyzz
68 0.194242 1 Ce fyyy
Vector 52 Occ=0.000000D+00 E= 3.391587D-01
MO Center= -8.6D-02, 1.3D-06, 1.8D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.416657 1 Ce fyyz 101 -0.805519 1 Ce fzzz
69 -0.582758 1 Ce fyyz 89 -0.325552 1 Ce fyyz
79 -0.279586 1 Ce fyyz 109 -0.230267 1 Ce gxyyz
71 0.194244 1 Ce fzzz
Vector 53 Occ=0.000000D+00 E= 4.405017D-01
MO Center= 1.2D-01, -4.7D-06, -9.5D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.873105 1 Ce fxxz 58 1.167318 1 Ce dxz
64 -0.588125 1 Ce fxxz 104 -0.573299 1 Ce gxxxz
99 -0.551156 1 Ce fyyz 101 -0.551510 1 Ce fzzz
129 -0.428808 2 N pz 133 -0.307220 2 N pz
25 -0.280042 1 Ce pz 74 -0.260872 1 Ce fxxz
Vector 54 Occ=0.000000D+00 E= 4.405018D-01
MO Center= 1.2D-01, -1.1D-06, 2.2D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.873202 1 Ce fxxy 57 1.167318 1 Ce dxy
63 -0.588128 1 Ce fxxy 103 -0.573303 1 Ce gxxxy
98 -0.551421 1 Ce fyyy 100 -0.551028 1 Ce fyzz
128 -0.428809 2 N py 132 -0.307219 2 N py
24 -0.280009 1 Ce py 73 -0.260871 1 Ce fxxy
Vector 55 Occ=0.000000D+00 E= 5.090947D-01
MO Center= -5.9D-01, 3.7D-07, -1.5D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.792568 1 Ce s 56 -4.931969 1 Ce dxx
59 -3.817112 1 Ce dyy 61 -3.817112 1 Ce dzz
92 -3.638117 1 Ce fxxx 26 3.391581 1 Ce px
126 3.262838 2 N s 8 -1.823304 1 Ce s
10 -1.780075 1 Ce s 127 -1.568230 2 N px
Vector 56 Occ=0.000000D+00 E= 5.329057D-01
MO Center= 4.4D-03, 2.2D-06, 4.6D-08, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.910042 1 Ce pz 99 -9.436665 1 Ce fyyz
101 -9.436639 1 Ce fzzz 94 -9.204732 1 Ce fxxz
25 -2.333928 1 Ce pz 84 -1.842628 1 Ce fxxz
89 -1.827475 1 Ce fyyz 91 -1.827465 1 Ce fzzz
22 1.321289 1 Ce pz 31 -0.826347 1 Ce pz
Vector 57 Occ=0.000000D+00 E= 5.329062D-01
MO Center= 4.4D-03, -2.8D-06, -3.2D-08, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.910040 1 Ce py 98 -9.436643 1 Ce fyyy
100 -9.436665 1 Ce fyzz 93 -9.204703 1 Ce fxxy
24 -2.333933 1 Ce py 83 -1.842629 1 Ce fxxy
88 -1.827462 1 Ce fyyy 90 -1.827473 1 Ce fyzz
21 1.321288 1 Ce py 30 -0.826344 1 Ce py
Vector 58 Occ=0.000000D+00 E= 5.737107D-01
MO Center= 1.7D+00, 3.8D-06, -1.5D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.761884 2 N s 130 -5.258369 2 N s
9 4.149782 1 Ce s 122 -3.405109 2 N s
140 -1.815698 2 N dxx 143 -1.717489 2 N dyy
145 -1.717489 2 N dzz 29 1.206399 1 Ce px
131 0.956681 2 N px 59 -0.814792 1 Ce dyy
Vector 59 Occ=0.000000D+00 E= 6.448370D-01
MO Center= 1.4D+00, 1.4D-06, -3.6D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 20.255675 1 Ce px 95 -10.029725 1 Ce fxyy
97 -10.029732 1 Ce fxzz 92 -9.358090 1 Ce fxxx
23 -5.642844 1 Ce px 130 -3.922584 2 N s
9 3.533029 1 Ce s 131 2.422136 2 N px
127 -1.787509 2 N px 56 1.119324 1 Ce dxx
Vector 60 Occ=0.000000D+00 E= 6.941952D-01
MO Center= -1.5D-01, -4.8D-07, 4.0D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.050099 1 Ce px 126 -8.921227 2 N s
95 -4.417445 1 Ce fxyy 97 -4.417444 1 Ce fxzz
23 -3.820622 1 Ce px 56 3.686407 1 Ce dxx
127 3.134421 2 N px 130 -2.251564 2 N s
122 1.848396 2 N s 9 1.375263 1 Ce s
Vector 61 Occ=0.000000D+00 E= 7.162000D-01
MO Center= 2.1D+00, 8.6D-07, 4.4D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.058629 1 Ce pz 129 -1.925089 2 N pz
99 -1.088949 1 Ce fyyz 101 -1.088951 1 Ce fzzz
133 0.940149 2 N pz 125 0.873259 2 N pz
25 -0.575350 1 Ce pz 104 0.440640 1 Ce gxxxz
31 -0.396762 1 Ce pz 121 0.235167 2 N pz
Vector 62 Occ=0.000000D+00 E= 7.162005D-01
MO Center= 2.1D+00, -2.3D-06, -3.7D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.058635 1 Ce py 128 -1.925090 2 N py
98 -1.088955 1 Ce fyyy 100 -1.088951 1 Ce fyzz
132 0.940148 2 N py 124 0.873258 2 N py
24 -0.575352 1 Ce py 103 0.440637 1 Ce gxxxy
30 -0.396762 1 Ce py 120 0.235167 2 N py
Vector 63 Occ=0.000000D+00 E= 7.518627D-01
MO Center= 1.3D+00, -2.2D-06, 5.7D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 27.892246 1 Ce px 95 -12.518675 1 Ce fxyy
97 -12.518677 1 Ce fxzz 92 -10.423360 1 Ce fxxx
23 -5.782404 1 Ce px 130 -5.807034 2 N s
126 -4.931900 2 N s 56 4.587108 1 Ce dxx
127 3.288394 2 N px 131 1.766523 2 N px
Vector 64 Occ=0.000000D+00 E= 8.871594D-01
MO Center= 1.1D+00, 2.0D-07, -2.4D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.857457 1 Ce gxxyy 107 -1.857458 1 Ce gxxzz
143 0.670801 2 N dyy 145 -0.670806 2 N dzz
95 -0.424161 1 Ce fxyy 97 0.424161 1 Ce fxzz
53 -0.191116 1 Ce dyy 55 0.191117 1 Ce dzz
Vector 65 Occ=0.000000D+00 E= 8.871616D-01
MO Center= 1.1D+00, -1.3D-06, 2.8D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.715061 1 Ce gxxyz 144 1.341607 2 N dyz
96 -0.848395 1 Ce fxyz 54 -0.382434 1 Ce dyz
60 -0.275104 1 Ce dyz 113 -0.228171 1 Ce gyyyz
115 -0.228180 1 Ce gyzzz 66 0.174349 1 Ce fxyz
Vector 66 Occ=0.000000D+00 E= 1.046438D+00
MO Center= 7.7D-01, 2.3D-07, -4.5D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.855024 1 Ce gxxxz 52 -1.437142 1 Ce dxz
94 -1.349587 1 Ce fxxz 142 -1.127301 2 N dxz
28 0.769823 1 Ce pz 58 -0.678680 1 Ce dxz
99 -0.406509 1 Ce fyyz 101 -0.406519 1 Ce fzzz
129 0.392168 2 N pz 109 -0.356089 1 Ce gxyyz
Vector 67 Occ=0.000000D+00 E= 1.046438D+00
MO Center= 7.7D-01, 7.0D-07, 3.5D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.855039 1 Ce gxxxy 51 -1.437161 1 Ce dxy
93 -1.349584 1 Ce fxxy 141 -1.127301 2 N dxy
27 0.769821 1 Ce py 57 -0.678685 1 Ce dxy
98 -0.406518 1 Ce fyyy 100 -0.406510 1 Ce fyzz
128 0.392167 2 N py 108 -0.356170 1 Ce gxyyy
Vector 68 Occ=0.000000D+00 E= 1.087696D+00
MO Center= -5.4D-02, -3.4D-06, 6.1D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.361760 1 Ce gyyzz 112 -0.777127 1 Ce gyyyy
116 -0.777171 1 Ce gzzzz 8 -0.325894 1 Ce s
7 -0.170451 1 Ce s
Vector 69 Occ=0.000000D+00 E= 1.087703D+00
MO Center= -5.4D-02, -3.4D-06, 6.6D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.957996 1 Ce gyyyz 115 -2.958084 1 Ce gyzzz
Vector 70 Occ=0.000000D+00 E= 1.097144D+00
MO Center= -2.0D-02, 2.2D-06, -2.0D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.265239 1 Ce gxyzz 108 -2.088477 1 Ce gxyyy
109 -0.233637 1 Ce gxyyz
Vector 71 Occ=0.000000D+00 E= 1.097144D+00
MO Center= -2.0D-02, 2.3D-06, -2.5D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.265269 1 Ce gxyyz 111 -2.088447 1 Ce gxzzz
110 0.233637 1 Ce gxyzz
Vector 72 Occ=0.000000D+00 E= 1.143736D+00
MO Center= -5.9D-02, -1.3D-06, 3.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.259098 1 Ce dyy 55 -3.259121 1 Ce dzz
112 -2.807045 1 Ce gyyyy 116 2.807058 1 Ce gzzzz
105 -2.293923 1 Ce gxxyy 107 2.293874 1 Ce gxxzz
59 0.704999 1 Ce dyy 61 -0.705012 1 Ce dzz
47 -0.494725 1 Ce dyy 49 0.494730 1 Ce dzz
Vector 73 Occ=0.000000D+00 E= 1.143762D+00
MO Center= -5.9D-02, 2.9D-07, -3.1D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 6.518138 1 Ce dyz 113 -5.614055 1 Ce gyyyz
115 -5.614009 1 Ce gyzzz 106 -4.587956 1 Ce gxxyz
60 1.409994 1 Ce dyz 48 -0.989405 1 Ce dyz
36 -0.571226 1 Ce dyz 42 0.179695 1 Ce dyz
Vector 74 Occ=0.000000D+00 E= 1.200721D+00
MO Center= -1.3D-02, 4.4D-06, 3.8D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -6.178620 1 Ce gxyyy 110 -6.178693 1 Ce gxyzz
51 6.026432 1 Ce dxy 103 -3.816579 1 Ce gxxxy
57 1.876724 1 Ce dxy 27 1.207797 1 Ce py
45 -0.917960 1 Ce dxy 98 -0.660526 1 Ce fyyy
100 -0.660537 1 Ce fyzz 33 -0.530639 1 Ce dxy
Vector 75 Occ=0.000000D+00 E= 1.200722D+00
MO Center= -1.3D-02, -4.2D-06, -3.6D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -6.178664 1 Ce gxyyz 111 -6.178628 1 Ce gxzzz
52 6.026433 1 Ce dxz 104 -3.816581 1 Ce gxxxz
58 1.876726 1 Ce dxz 28 1.207809 1 Ce pz
46 -0.917960 1 Ce dxz 99 -0.660547 1 Ce fyyz
101 -0.660534 1 Ce fzzz 34 -0.530639 1 Ce dxz
Vector 76 Occ=0.000000D+00 E= 1.242952D+00
MO Center= 1.6D-01, -1.2D-07, 9.8D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.664451 1 Ce px 105 -3.222561 1 Ce gxxyy
107 -3.222602 1 Ce gxxzz 114 2.936839 1 Ce gyyzz
130 -2.668462 2 N s 9 2.648456 1 Ce s
23 -2.574261 1 Ce px 50 2.547895 1 Ce dxx
95 -1.569891 1 Ce fxyy 97 -1.569893 1 Ce fxzz
Vector 77 Occ=0.000000D+00 E= 1.264358D+00
MO Center= 7.2D-01, 5.2D-07, -6.3D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.285992 1 Ce gxxyy 107 -3.285987 1 Ce gxxzz
143 -0.613122 2 N dyy 145 0.613128 2 N dzz
95 0.412413 1 Ce fxyy 97 -0.412431 1 Ce fxzz
53 -0.386461 1 Ce dyy 55 0.386467 1 Ce dzz
112 -0.170163 1 Ce gyyyy 116 0.170154 1 Ce gzzzz
Vector 78 Occ=0.000000D+00 E= 1.264360D+00
MO Center= 7.2D-01, -1.5D-06, 6.6D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.571795 1 Ce gxxyz 144 -1.226260 2 N dyz
96 0.824938 1 Ce fxyz 54 -0.772669 1 Ce dyz
113 -0.340562 1 Ce gyyyz 115 -0.340542 1 Ce gyzzz
66 -0.179687 1 Ce fxyz
Vector 79 Occ=0.000000D+00 E= 1.488837D+00
MO Center= 7.6D-01, 5.6D-07, -3.3D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.027287 2 N s 92 -5.874556 1 Ce fxxx
26 5.125379 1 Ce px 127 -3.497389 2 N px
95 -3.383681 1 Ce fxyy 97 -3.383687 1 Ce fxzz
9 2.537870 1 Ce s 85 -2.504693 1 Ce fxyy
87 -2.504685 1 Ce fxzz 56 -1.973942 1 Ce dxx
Vector 80 Occ=0.000000D+00 E= 1.603505D+00
MO Center= -7.1D-02, 1.1D-06, 1.0D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.389779 1 Ce pz 94 -10.505735 1 Ce fxxz
25 10.297571 1 Ce pz 99 -10.336700 1 Ce fyyz
101 -10.336650 1 Ce fzzz 89 -6.860489 1 Ce fyyz
91 -6.860614 1 Ce fzzz 84 -6.818477 1 Ce fxxz
19 -1.928364 1 Ce pz 74 -1.083648 1 Ce fxxz
Vector 81 Occ=0.000000D+00 E= 1.603505D+00
MO Center= -7.1D-02, -9.3D-07, -6.7D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.389780 1 Ce py 93 -10.505736 1 Ce fxxy
24 10.297567 1 Ce py 98 -10.336648 1 Ce fyyy
100 -10.336705 1 Ce fyzz 88 -6.860617 1 Ce fyyy
90 -6.860479 1 Ce fyzz 83 -6.818470 1 Ce fxxy
18 -1.928364 1 Ce py 73 -1.083650 1 Ce fxxy
Vector 82 Occ=0.000000D+00 E= 1.715265D+00
MO Center= -2.3D-01, -1.9D-06, -2.2D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.470095 1 Ce px 92 -11.612779 1 Ce fxxx
95 -9.259576 1 Ce fxyy 97 -9.259574 1 Ce fxzz
9 4.647580 1 Ce s 23 4.412951 1 Ce px
85 -4.428556 1 Ce fxyy 87 -4.428560 1 Ce fxzz
82 -4.368164 1 Ce fxxx 102 -3.414924 1 Ce gxxxx
Vector 83 Occ=0.000000D+00 E= 1.717885D+00
MO Center= 1.1D+00, -1.3D-06, -1.9D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.818383 1 Ce gxxxz 52 -2.674783 1 Ce dxz
142 2.352805 2 N dxz 94 2.302746 1 Ce fxxz
129 -1.293235 2 N pz 46 0.506252 1 Ce dxz
109 0.492921 1 Ce gxyyz 111 0.492964 1 Ce gxzzz
99 -0.464309 1 Ce fyyz 101 -0.464767 1 Ce fzzz
Vector 84 Occ=0.000000D+00 E= 1.717886D+00
MO Center= 1.1D+00, 3.1D-06, 4.3D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.818377 1 Ce gxxxy 51 -2.674774 1 Ce dxy
141 2.352806 2 N dxy 93 2.302763 1 Ce fxxy
128 -1.293236 2 N py 45 0.506250 1 Ce dxy
108 0.492954 1 Ce gxyyy 110 0.492921 1 Ce gxyzz
98 -0.464748 1 Ce fyyy 100 -0.464309 1 Ce fyzz
Vector 85 Occ=0.000000D+00 E= 1.768336D+00
MO Center= -5.3D-02, -1.6D-08, 1.6D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.055061 1 Ce fyzz 100 -1.510044 1 Ce fyzz
70 -1.034117 1 Ce fyzz 88 -1.017835 1 Ce fyyy
80 -0.882092 1 Ce fyzz 98 0.503074 1 Ce fyyy
68 0.344578 1 Ce fyyy 78 0.293935 1 Ce fyyy
Vector 86 Occ=0.000000D+00 E= 1.768336D+00
MO Center= -5.3D-02, -4.7D-07, -1.2D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.055030 1 Ce fyyz 99 -1.510080 1 Ce fyyz
69 -1.034116 1 Ce fyyz 91 -1.017866 1 Ce fzzz
79 -0.882095 1 Ce fyyz 101 0.503038 1 Ce fzzz
71 0.344579 1 Ce fzzz 81 0.293932 1 Ce fzzz
Vector 87 Occ=0.000000D+00 E= 1.798616D+00
MO Center= -4.4D-02, -4.2D-06, 1.9D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.502906 1 Ce fxyy 87 -2.502973 1 Ce fxzz
95 -1.302104 1 Ce fxyy 97 1.301856 1 Ce fxzz
65 -0.839025 1 Ce fxyy 67 0.839019 1 Ce fxzz
75 -0.717798 1 Ce fxyy 77 0.717780 1 Ce fxzz
105 -0.167990 1 Ce gxxyy 107 0.167946 1 Ce gxxzz
Vector 88 Occ=0.000000D+00 E= 1.798741D+00
MO Center= -4.4D-02, 5.9D-06, -2.0D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.005986 1 Ce fxyz 96 -2.603850 1 Ce fxyz
66 -1.678030 1 Ce fxyz 76 -1.436053 1 Ce fxyz
106 -0.335808 1 Ce gxxyz 144 0.237476 2 N dyz
Vector 89 Occ=0.000000D+00 E= 1.844962D+00
MO Center= 6.4D-01, -5.4D-06, 4.7D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.881691 1 Ce px 95 -13.330080 1 Ce fxyy
97 -13.330104 1 Ce fxzz 92 -7.783188 1 Ce fxxx
126 -5.995475 2 N s 82 -5.858893 1 Ce fxxx
23 4.636836 1 Ce px 56 4.498700 1 Ce dxx
130 -4.033036 2 N s 85 -4.011778 1 Ce fxyy
Vector 90 Occ=0.000000D+00 E= 1.861667D+00
MO Center= -9.5D-02, -6.1D-06, -1.6D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.328548 1 Ce fxxz 94 -2.179391 1 Ce fxxz
104 -1.324241 1 Ce gxxxz 64 -1.032571 1 Ce fxxz
99 0.898419 1 Ce fyyz 101 0.899243 1 Ce fzzz
74 -0.884727 1 Ce fxxz 28 -0.819297 1 Ce pz
89 -0.748538 1 Ce fyyz 91 -0.750287 1 Ce fzzz
Vector 91 Occ=0.000000D+00 E= 1.861668D+00
MO Center= -9.5D-02, 9.6D-06, 1.2D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.328561 1 Ce fxxy 93 -2.179373 1 Ce fxxy
103 -1.324234 1 Ce gxxxy 63 -1.032573 1 Ce fxxy
98 0.899262 1 Ce fyyy 100 0.898433 1 Ce fyzz
73 -0.884725 1 Ce fxxy 27 -0.819325 1 Ce py
88 -0.750276 1 Ce fyyy 90 -0.748517 1 Ce fyzz
Vector 92 Occ=0.000000D+00 E= 1.944831D+00
MO Center= 1.5D+00, 1.1D-07, -1.7D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.938949 2 N s 23 -3.279714 1 Ce px
143 -3.132020 2 N dyy 145 -3.132019 2 N dzz
9 2.889139 1 Ce s 26 -2.836038 1 Ce px
122 -2.490286 2 N s 130 -2.223941 2 N s
85 2.157660 1 Ce fxyy 87 2.157664 1 Ce fxzz
Vector 93 Occ=0.000000D+00 E= 2.194037D+00
MO Center= 1.4D+00, 2.3D-07, -1.4D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.443899 1 Ce px 85 -3.368973 1 Ce fxyy
87 -3.368978 1 Ce fxzz 126 2.854041 2 N s
140 -2.579047 2 N dxx 26 1.725443 1 Ce px
127 1.724618 2 N px 130 -1.489110 2 N s
102 1.159171 1 Ce gxxxx 143 -1.009159 2 N dyy
Vector 94 Occ=0.000000D+00 E= 2.310706D+00
MO Center= 1.1D-01, -1.2D-07, 4.0D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.012710 2 N s 102 -4.880605 1 Ce gxxxx
26 -4.668142 1 Ce px 105 -4.038290 1 Ce gxxyy
107 -4.038289 1 Ce gxxzz 8 3.702263 1 Ce s
114 -3.209403 1 Ce gyyzz 127 -3.126010 2 N px
50 2.863309 1 Ce dxx 95 2.286228 1 Ce fxyy
Vector 95 Occ=0.000000D+00 E= 3.573840D+00
MO Center= -5.4D-02, -6.1D-06, 3.3D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.244473 1 Ce dyy 55 -6.244475 1 Ce dzz
105 -3.735413 1 Ce gxxyy 107 3.735414 1 Ce gxxzz
112 -3.725385 1 Ce gyyyy 116 3.725386 1 Ce gzzzz
47 -3.283535 1 Ce dyy 49 3.283537 1 Ce dzz
41 0.877163 1 Ce dyy 43 -0.877164 1 Ce dzz
Vector 96 Occ=0.000000D+00 E= 3.573852D+00
MO Center= -5.4D-02, 6.8D-06, -3.3D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.488983 1 Ce dyz 106 -7.470826 1 Ce gxxyz
113 -7.450813 1 Ce gyyyz 115 -7.450813 1 Ce gyzzz
48 -6.567074 1 Ce dyz 42 1.754323 1 Ce dyz
60 0.797378 1 Ce dyz 36 0.611881 1 Ce dyz
Vector 97 Occ=0.000000D+00 E= 3.650962D+00
MO Center= -1.4D-01, -4.4D-06, -8.9D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.963191 1 Ce dxy 103 -7.620051 1 Ce gxxxy
108 -7.109312 1 Ce gxyyy 110 -7.109300 1 Ce gxyzz
24 6.884547 1 Ce py 45 -6.170580 1 Ce dxy
88 -5.132122 1 Ce fyyy 90 -5.132127 1 Ce fyzz
83 -5.090850 1 Ce fxxy 27 4.760157 1 Ce py
Vector 98 Occ=0.000000D+00 E= 3.650962D+00
MO Center= -1.4D-01, 4.7D-06, 8.9D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 11.963092 1 Ce dxz 104 -7.619986 1 Ce gxxxz
109 -7.109240 1 Ce gxyyz 111 -7.109253 1 Ce gxzzz
25 6.884923 1 Ce pz 46 -6.170530 1 Ce dxz
89 -5.132405 1 Ce fyyz 91 -5.132398 1 Ce fzzz
84 -5.091127 1 Ce fxxz 28 4.760385 1 Ce pz
Vector 99 Occ=0.000000D+00 E= 3.699169D+00
MO Center= 1.1D-01, 1.2D-05, 1.4D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 17.866164 1 Ce py 83 -13.162172 1 Ce fxxy
88 -13.135628 1 Ce fyyy 90 -13.135644 1 Ce fyzz
27 10.754628 1 Ce py 21 7.499619 1 Ce py
98 -7.519259 1 Ce fyyy 100 -7.519242 1 Ce fyzz
93 -7.327021 1 Ce fxxy 18 -4.677843 1 Ce py
Vector 100 Occ=0.000000D+00 E= 3.699170D+00
MO Center= 1.1D-01, -1.2D-05, -1.4D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 17.866013 1 Ce pz 84 -13.162062 1 Ce fxxz
89 -13.135534 1 Ce fyyz 91 -13.135516 1 Ce fzzz
28 10.754518 1 Ce pz 22 7.499562 1 Ce pz
99 -7.519168 1 Ce fyyz 101 -7.519187 1 Ce fzzz
94 -7.326943 1 Ce fxxz 19 -4.677805 1 Ce pz
Vector 101 Occ=0.000000D+00 E= 3.742857D+00
MO Center= 1.9D+00, -7.2D-08, 3.6D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.372516 1 Ce dxz 109 -1.700327 1 Ce gxyyz
111 -1.700326 1 Ce gxzzz 125 -1.555968 2 N pz
46 -1.279304 1 Ce dxz 121 1.274228 2 N pz
104 -1.111909 1 Ce gxxxz 28 -0.998392 1 Ce pz
129 0.910685 2 N pz 25 -0.727555 1 Ce pz
Vector 102 Occ=0.000000D+00 E= 3.742858D+00
MO Center= 1.9D+00, -2.2D-07, -2.7D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.372444 1 Ce dxy 108 -1.700284 1 Ce gxyyy
110 -1.700285 1 Ce gxyzz 124 -1.555971 2 N py
45 -1.279267 1 Ce dxy 120 1.274230 2 N py
103 -1.111863 1 Ce gxxxy 27 -0.998319 1 Ce py
128 0.910685 2 N py 24 -0.727430 1 Ce py
Vector 103 Occ=0.000000D+00 E= 3.770372D+00
MO Center= 2.4D-01, -3.3D-07, 1.8D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 8.234260 1 Ce dxx 102 -6.533316 1 Ce gxxxx
23 -5.603187 1 Ce px 114 4.393389 1 Ce gyyzz
44 -4.343068 1 Ce dxx 82 4.247704 1 Ce fxxx
53 -4.043581 1 Ce dyy 55 -4.043574 1 Ce dzz
85 3.991875 1 Ce fxyy 87 3.991875 1 Ce fxzz
Vector 104 Occ=0.000000D+00 E= 3.843895D+00
MO Center= -1.7D-01, -6.4D-08, 8.2D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 20.288351 1 Ce px 23 18.406351 1 Ce px
82 -14.755117 1 Ce fxxx 85 -14.808085 1 Ce fxyy
87 -14.808084 1 Ce fxzz 95 -12.121240 1 Ce fxyy
97 -12.121240 1 Ce fxzz 92 -11.471102 1 Ce fxxx
20 7.533837 1 Ce px 17 -5.160778 1 Ce px
Vector 105 Occ=0.000000D+00 E= 4.352938D+00
MO Center= 1.5D+00, 1.1D-07, -6.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.377468 1 Ce px 23 4.292835 1 Ce px
95 -3.077781 1 Ce fxyy 97 -3.077781 1 Ce fxzz
85 -2.828386 1 Ce fxyy 87 -2.828388 1 Ce fxzz
82 -2.648889 1 Ce fxxx 102 2.188045 1 Ce gxxxx
123 2.147433 2 N px 126 -1.454232 2 N s
Vector 106 Occ=0.000000D+00 E= 4.695895D+00
MO Center= 2.0D+00, -1.6D-07, 4.6D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.981127 2 N dyy 139 -0.981128 2 N dzz
143 -0.497132 2 N dyy 145 0.497134 2 N dzz
105 0.278260 1 Ce gxxyy 107 -0.278257 1 Ce gxxzz
95 0.199610 1 Ce fxyy 97 -0.199607 1 Ce fxzz
Vector 107 Occ=0.000000D+00 E= 4.695896D+00
MO Center= 2.0D+00, -1.6D-07, 4.0D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.962256 2 N dyz 144 -0.994267 2 N dyz
106 0.556511 1 Ce gxxyz 96 0.399229 1 Ce fxyz
Vector 108 Occ=0.000000D+00 E= 4.905001D+00
MO Center= 2.0D+00, 9.7D-08, 1.0D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.028907 2 N dxz 142 -1.551184 2 N dxz
94 -1.369861 1 Ce fxxz 104 -1.309178 1 Ce gxxxz
25 0.714151 1 Ce pz 52 0.657839 1 Ce dxz
89 -0.490175 1 Ce fyyz 91 -0.490170 1 Ce fzzz
129 0.466859 2 N pz 84 -0.441290 1 Ce fxxz
Vector 109 Occ=0.000000D+00 E= 4.905002D+00
MO Center= 2.0D+00, 2.4D-08, -1.2D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.028907 2 N dxy 141 -1.551184 2 N dxy
93 -1.369861 1 Ce fxxy 103 -1.309178 1 Ce gxxxy
24 0.714151 1 Ce py 51 0.657839 1 Ce dxy
88 -0.490170 1 Ce fyyy 90 -0.490175 1 Ce fyzz
128 0.466859 2 N py 83 -0.441290 1 Ce fxxy
Vector 110 Occ=0.000000D+00 E= 5.118155D+00
MO Center= 1.9D+00, 3.2D-10, 3.1D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.275908 2 N s 92 -2.350372 1 Ce fxxx
127 -2.168280 2 N px 20 1.981654 1 Ce px
82 -1.724909 1 Ce fxxx 102 -1.651237 1 Ce gxxxx
9 1.389813 1 Ce s 85 -1.324189 1 Ce fxyy
87 -1.324189 1 Ce fxzz 134 -1.211331 2 N dxx
Vector 111 Occ=0.000000D+00 E= 6.125743D+00
MO Center= -5.4D-02, 2.4D-07, 9.6D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.597969 1 Ce fyzz 70 -2.307832 1 Ce fyzz
90 -2.247922 1 Ce fyzz 78 -1.196365 1 Ce fyyy
68 0.767505 1 Ce fyyy 88 0.747890 1 Ce fyyy
100 0.695201 1 Ce fyzz 98 -0.230541 1 Ce fyyy
Vector 112 Occ=0.000000D+00 E= 6.125743D+00
MO Center= -5.4D-02, -2.3D-07, -7.7D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.597984 1 Ce fyyz 69 -2.307838 1 Ce fyyz
89 -2.247908 1 Ce fyyz 81 -1.196349 1 Ce fzzz
71 0.767499 1 Ce fzzz 91 0.747905 1 Ce fzzz
99 0.695213 1 Ce fyyz 101 -0.230529 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 6.151352D+00
MO Center= -5.2D-02, -9.3D-07, 3.6D-08, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.938731 1 Ce fxyy 77 -2.938697 1 Ce fxzz
65 -1.882819 1 Ce fxyy 67 1.882801 1 Ce fxzz
85 -1.845075 1 Ce fxyy 87 1.845055 1 Ce fxzz
95 0.590335 1 Ce fxyy 97 -0.590316 1 Ce fxzz
Vector 114 Occ=0.000000D+00 E= 6.151884D+00
MO Center= -5.2D-02, 1.2D-06, -4.3D-08, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.877262 1 Ce fxyz 66 -3.765845 1 Ce fxyz
86 -3.689906 1 Ce fxyz 96 1.180568 1 Ce fxyz
Vector 115 Occ=0.000000D+00 E= 6.203407D+00
MO Center= -5.3D-02, -1.6D-06, -5.5D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.710513 1 Ce fxxz 84 -2.543614 1 Ce fxxz
64 -2.380453 1 Ce fxxz 81 -0.970562 1 Ce fzzz
79 -0.959719 1 Ce fyyz 94 0.754005 1 Ce fxxz
71 0.596451 1 Ce fzzz 69 0.589407 1 Ce fyyz
91 0.473047 1 Ce fzzz 89 0.466303 1 Ce fyyz
Vector 116 Occ=0.000000D+00 E= 6.203408D+00
MO Center= -5.3D-02, 7.3D-07, 1.5D-08, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.710510 1 Ce fxxy 83 -2.543621 1 Ce fxxy
63 -2.380453 1 Ce fxxy 78 -0.970552 1 Ce fyyy
80 -0.959757 1 Ce fyzz 93 0.754002 1 Ce fxxy
68 0.596443 1 Ce fyyy 70 0.589430 1 Ce fyzz
88 0.473033 1 Ce fyyy 90 0.466318 1 Ce fyzz
Vector 117 Occ=0.000000D+00 E= 6.430285D+00
MO Center= 6.1D-02, 3.0D-07, -4.0D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.469506 1 Ce px 85 -2.442118 1 Ce fxyy
87 -2.442142 1 Ce fxzz 75 2.302556 1 Ce fxyy
77 2.302595 1 Ce fxzz 26 -1.693539 1 Ce px
72 -1.609170 1 Ce fxxx 65 -1.420084 1 Ce fxyy
67 -1.420109 1 Ce fxzz 95 0.968133 1 Ce fxyy
Vector 118 Occ=0.000000D+00 E= 7.133306D+00
MO Center= -7.2D-02, 2.3D-07, -7.4D-09, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.533509 1 Ce gxxyy 107 3.533505 1 Ce gxxzz
44 3.173455 1 Ce dxx 8 -3.154383 1 Ce s
114 3.045890 1 Ce gyyzz 47 2.986574 1 Ce dyy
49 2.986570 1 Ce dzz 50 -2.615182 1 Ce dxx
102 2.505046 1 Ce gxxxx 5 -2.390056 1 Ce s
Vector 119 Occ=0.000000D+00 E= 7.812409D+00
MO Center= -5.6D-02, -8.0D-07, -1.3D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.710652 1 Ce py 24 17.876012 1 Ce py
83 -16.086648 1 Ce fxxy 88 -16.088861 1 Ce fyyy
90 -16.088871 1 Ce fyzz 18 -12.196510 1 Ce py
27 7.855956 1 Ce py 73 -6.656555 1 Ce fxxy
78 -6.648217 1 Ce fyyy 80 -6.648208 1 Ce fyzz
Vector 120 Occ=0.000000D+00 E= 7.812410D+00
MO Center= -5.6D-02, 7.0D-07, 1.9D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.710654 1 Ce pz 25 17.876010 1 Ce pz
84 -16.086648 1 Ce fxxz 89 -16.088872 1 Ce fyyz
91 -16.088859 1 Ce fzzz 19 -12.196507 1 Ce pz
28 7.855955 1 Ce pz 74 -6.656555 1 Ce fxxz
79 -6.648207 1 Ce fyyz 81 -6.648220 1 Ce fzzz
Vector 121 Occ=0.000000D+00 E= 7.953882D+00
MO Center= -1.3D-02, -6.8D-08, 2.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.101208 1 Ce px 23 18.339007 1 Ce px
82 -17.234067 1 Ce fxxx 85 -17.238069 1 Ce fxyy
87 -17.238068 1 Ce fxzz 26 13.414820 1 Ce px
17 -12.727030 1 Ce px 95 -8.335129 1 Ce fxyy
97 -8.335129 1 Ce fxzz 92 -7.792304 1 Ce fxxx
Vector 122 Occ=0.000000D+00 E= 1.024942D+01
MO Center= -5.4D-02, 2.9D-07, -1.6D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.371643 1 Ce dyy 55 -4.371623 1 Ce dzz
47 -3.707753 1 Ce dyy 49 3.707740 1 Ce dzz
41 3.537944 1 Ce dyy 43 -3.537931 1 Ce dzz
105 -2.430805 1 Ce gxxyy 107 2.430822 1 Ce gxxzz
112 -2.425530 1 Ce gyyyy 116 2.425520 1 Ce gzzzz
Vector 123 Occ=0.000000D+00 E= 1.024943D+01
MO Center= -5.4D-02, -2.7D-07, 1.7D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.743282 1 Ce dyz 48 -7.415500 1 Ce dyz
42 7.075878 1 Ce dyz 106 -4.861632 1 Ce gxxyz
113 -4.851063 1 Ce gyyyz 115 -4.851063 1 Ce gyzzz
36 -3.491599 1 Ce dyz 60 0.414569 1 Ce dyz
Vector 124 Occ=0.000000D+00 E= 1.032809D+01
MO Center= -5.0D-02, 4.7D-07, 8.0D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.129235 1 Ce dxy 45 -7.579735 1 Ce dxy
39 7.132911 1 Ce dxy 103 -5.284917 1 Ce gxxxy
108 -5.096235 1 Ce gxyyy 110 -5.096235 1 Ce gxyzz
33 -3.500186 1 Ce dxy 57 0.535836 1 Ce dxy
93 -0.212716 1 Ce fxxy 27 0.179113 1 Ce py
Vector 125 Occ=0.000000D+00 E= 1.032809D+01
MO Center= -5.0D-02, -5.9D-07, -7.6D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 9.129234 1 Ce dxz 46 -7.579734 1 Ce dxz
40 7.132911 1 Ce dxz 104 -5.284917 1 Ce gxxxz
109 -5.096234 1 Ce gxyyz 111 -5.096234 1 Ce gxzzz
34 -3.500186 1 Ce dxz 58 0.535836 1 Ce dxz
94 -0.212714 1 Ce fxxz 28 0.179110 1 Ce pz
Vector 126 Occ=0.000000D+00 E= 1.047843D+01
MO Center= -4.1D-02, -1.7D-08, 5.6D-11, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.887446 1 Ce dxx 44 -4.873982 1 Ce dxx
38 4.261456 1 Ce dxx 102 -3.882277 1 Ce gxxxx
114 3.074900 1 Ce gyyzz 53 -2.892442 1 Ce dyy
55 -2.892473 1 Ce dzz 32 -2.096174 1 Ce dxx
47 2.077557 1 Ce dyy 49 2.077583 1 Ce dzz
Vector 127 Occ=0.000000D+00 E= 1.257024D+01
MO Center= 2.0D+00, 1.6D-09, -5.0D-12, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.214669 2 N s 126 5.174296 2 N s
134 -3.198822 2 N dxx 137 -3.208436 2 N dyy
139 -3.208436 2 N dzz 143 -2.324292 2 N dyy
145 -2.324292 2 N dzz 140 -2.307405 2 N dxx
118 -1.856928 2 N s 130 -1.177201 2 N s
Vector 128 Occ=0.000000D+00 E= 1.672778D+01
MO Center= -5.4D-02, 1.3D-08, 2.1D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.581259 1 Ce py 73 -16.249356 1 Ce fxxy
78 -16.251725 1 Ce fyyy 80 -16.251722 1 Ce fyzz
24 12.429018 1 Ce py 83 -12.352203 1 Ce fxxy
88 -12.347728 1 Ce fyyy 90 -12.347731 1 Ce fyzz
18 9.909830 1 Ce py 15 8.604946 1 Ce py
Vector 129 Occ=0.000000D+00 E= 1.672778D+01
MO Center= -5.4D-02, -9.5D-09, -2.8D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.581256 1 Ce pz 74 -16.249355 1 Ce fxxz
79 -16.251722 1 Ce fyyz 81 -16.251724 1 Ce fzzz
25 12.429016 1 Ce pz 84 -12.352202 1 Ce fxxz
89 -12.347729 1 Ce fyyz 91 -12.347726 1 Ce fzzz
19 9.909832 1 Ce pz 16 8.604946 1 Ce pz
Vector 130 Occ=0.000000D+00 E= 1.687057D+01
MO Center= -5.6D-02, -1.2D-08, 4.9D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.291288 1 Ce px 72 -16.521269 1 Ce fxxx
75 -16.520013 1 Ce fxyy 77 -16.520013 1 Ce fxzz
82 -13.297213 1 Ce fxxx 85 -13.282500 1 Ce fxyy
87 -13.282500 1 Ce fxzz 23 12.907981 1 Ce px
17 9.508506 1 Ce px 14 8.672225 1 Ce px
Vector 131 Occ=0.000000D+00 E= 2.441323D+01
MO Center= -5.0D-02, 1.6D-09, 3.2D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.942566 1 Ce s 4 -24.677470 1 Ce s
32 -12.838178 1 Ce dxx 35 -12.808353 1 Ce dyy
37 -12.808353 1 Ce dzz 3 12.283549 1 Ce s
2 -4.669763 1 Ce s 6 4.468391 1 Ce s
7 2.793951 1 Ce s 44 -2.280235 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 4.917854D+01
MO Center= 2.0D+00, -1.2D-10, 1.7D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.648987 2 N s 122 5.336417 2 N s
118 -4.309342 2 N s 117 2.608309 2 N s
137 -2.446501 2 N dyy 139 -2.446501 2 N dzz
134 -2.430312 2 N dxx 140 -2.373698 2 N dxx
143 -2.333824 2 N dyy 145 -2.333824 2 N dzz
Vector 133 Occ=0.000000D+00 E= 6.281692D+01
MO Center= -5.4D-02, 5.4D-11, -6.7D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.836931 1 Ce py 15 7.773484 1 Ce py
18 7.680774 1 Ce py 73 -7.242059 1 Ce fxxy
78 -7.242807 1 Ce fyyy 80 -7.242805 1 Ce fyzz
24 4.572788 1 Ce py 83 -4.512612 1 Ce fxxy
88 -4.510848 1 Ce fyyy 90 -4.510849 1 Ce fyzz
Vector 134 Occ=0.000000D+00 E= 6.281692D+01
MO Center= -5.4D-02, 9.6D-10, 2.1D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.836930 1 Ce pz 16 7.773484 1 Ce pz
19 7.680774 1 Ce pz 74 -7.242059 1 Ce fxxz
79 -7.242805 1 Ce fyyz 81 -7.242807 1 Ce fzzz
25 4.572788 1 Ce pz 84 -4.512612 1 Ce fxxz
89 -4.510849 1 Ce fyyz 91 -4.510848 1 Ce fzzz
Vector 135 Occ=0.000000D+00 E= 6.290873D+01
MO Center= -5.4D-02, -2.0D-09, -4.1D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.136761 1 Ce px 14 7.835320 1 Ce px
17 7.572810 1 Ce px 72 -7.378970 1 Ce fxxx
75 -7.379123 1 Ce fxyy 77 -7.379123 1 Ce fxzz
82 -4.886803 1 Ce fxxx 85 -4.880416 1 Ce fxyy
87 -4.880416 1 Ce fxzz 23 4.748520 1 Ce px
Vector 136 Occ=0.000000D+00 E= 8.695669D+01
MO Center= -5.4D-02, 7.9D-10, -1.5D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.361199 1 Ce s 4 -34.044549 1 Ce s
3 24.287110 1 Ce s 32 -12.988292 1 Ce dxx
35 -12.977286 1 Ce dyy 37 -12.977286 1 Ce dzz
2 -11.007013 1 Ce s 6 3.110109 1 Ce s
7 2.724042 1 Ce s 8 -2.130475 1 Ce s
Vector 137 Occ=0.000000D+00 E= 1.344833D+02
MO Center= -5.4D-02, 8.8D-10, 8.3D-11, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 11.043245 1 Ce s 5 9.701145 1 Ce s
4 -9.332575 1 Ce s 2 -6.695690 1 Ce s
32 -2.922422 1 Ce dxx 35 -2.920530 1 Ce dyy
37 -2.920530 1 Ce dzz 1 1.210854 1 Ce s
8 -0.802865 1 Ce s 7 0.485004 1 Ce s
Vector 138 Occ=0.000000D+00 E= 1.669216D+02
MO Center= -5.4D-02, -5.3D-09, -8.8D-11, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.782101 1 Ce py 63 25.909765 1 Ce fxxy
68 25.909614 1 Ce fyyy 70 25.909615 1 Ce fyzz
18 -21.865189 1 Ce py 73 15.386235 1 Ce fxxy
78 15.386770 1 Ce fyyy 80 15.386769 1 Ce fyzz
21 -10.447613 1 Ce py 83 4.040828 1 Ce fxxy
Vector 139 Occ=0.000000D+00 E= 1.669216D+02
MO Center= -5.4D-02, 7.5D-12, 1.5D-10, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.782101 1 Ce pz 64 25.909765 1 Ce fxxz
69 25.909615 1 Ce fyyz 71 25.909614 1 Ce fzzz
19 -21.865189 1 Ce pz 74 15.386235 1 Ce fxxz
79 15.386769 1 Ce fyyz 81 15.386770 1 Ce fzzz
22 -10.447613 1 Ce pz 84 4.040828 1 Ce fxxz
Vector 140 Occ=0.000000D+00 E= 1.669956D+02
MO Center= -5.4D-02, 5.1D-09, -1.6D-10, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.758600 1 Ce px 62 25.917422 1 Ce fxxx
65 25.917397 1 Ce fxyy 67 25.917397 1 Ce fxzz
17 -21.816327 1 Ce px 72 15.473540 1 Ce fxxx
75 15.474018 1 Ce fxyy 77 15.474018 1 Ce fxzz
20 -10.625039 1 Ce px 82 4.259931 1 Ce fxxx
Vector 141 Occ=0.000000D+00 E= 2.549381D+02
MO Center= -5.4D-02, -4.9D-10, -5.6D-11, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.356869 1 Ce s 3 22.857731 1 Ce s
4 -21.773618 1 Ce s 2 -12.524505 1 Ce s
32 -7.284710 1 Ce dxx 35 -7.278974 1 Ce dyy
37 -7.278974 1 Ce dzz 8 -1.671628 1 Ce s
7 1.315259 1 Ce s 50 0.971352 1 Ce dxx
Vector 142 Occ=0.000000D+00 E= 4.641781D+02
MO Center= -5.4D-02, -4.2D-11, 2.8D-11, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.793062 1 Ce s 5 19.097288 1 Ce s
4 -18.209410 1 Ce s 2 -17.896861 1 Ce s
32 -5.705247 1 Ce dxx 35 -5.700784 1 Ce dyy
37 -5.700784 1 Ce dzz 1 1.917537 1 Ce s
8 -1.653660 1 Ce s 50 0.892600 1 Ce dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce -0.102738 0.000000 0.000000 -0.188757 -0.000000 0.000000
2 N 3.692686 0.000000 0.000000 0.188757 0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 1.82 |
----------------------------------------
| WALL | 0.02 | 2.21 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -529.36048087 -3.3D-02 0.18876 0.18876 0.05196 0.09000 511.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.00845 0.18876
Limiting step in negative mode 1 eval=-1.4D-01 grad= 1.9D-01 step=-9.0D-02
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=pbe0 formula=Ce1N1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.81D-08 1.43D-06 9.31D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -529.3765571601 2.23D-01 9.97D-02 468.8
2 -529.3771725339 2.20D-02 4.89D-03 472.8
3 -529.3772748333 4.72D-03 1.60D-03 484.4
4 -529.3772774271 1.79D-04 7.23D-05 496.2
Total DFT energy = -529.377277427125
One electron energy = -990.461665472140
Coulomb energy = 432.190998277725
Exchange-Corr. energy = -27.780294690386
Nuclear repulsion energy = 56.673684457675
Numeric. integr. density = 35.999998703960
Total iterative time = 28.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.454091D+01
MO Center= 1.9D+00, 1.3D-09, -3.2D-11, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559101 2 N s 118 0.460135 2 N s
Vector 2 Occ=2.000000D+00 E=-1.144526D+01
MO Center= -2.8D-02, -1.1D-08, 1.4D-09, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.082084 1 Ce s 4 1.013473 1 Ce s
3 -0.581947 1 Ce s 2 0.207907 1 Ce s
6 -0.204156 1 Ce s
Vector 3 Occ=2.000000D+00 E=-8.392852D+00
MO Center= -3.0D-02, -2.1D-08, -2.3D-09, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.642137 1 Ce pz 13 0.319295 1 Ce pz
Vector 4 Occ=2.000000D+00 E=-8.392852D+00
MO Center= -3.0D-02, -6.6D-09, 1.7D-09, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.642137 1 Ce py 12 0.319295 1 Ce py
Vector 5 Occ=2.000000D+00 E=-8.344243D+00
MO Center= -3.2D-02, 3.1D-08, -7.1D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.641290 1 Ce px 11 0.318944 1 Ce px
Vector 6 Occ=2.000000D+00 E=-4.554737D+00
MO Center= -3.1D-02, 1.1D-07, -4.0D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.489861 1 Ce dyy 37 -0.489862 1 Ce dzz
41 0.340804 1 Ce dyy 43 -0.340805 1 Ce dzz
Vector 7 Occ=2.000000D+00 E=-4.554734D+00
MO Center= -3.1D-02, -1.2D-07, 4.3D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.979723 1 Ce dyz 42 0.681607 1 Ce dyz
48 0.248626 1 Ce dyz
Vector 8 Occ=2.000000D+00 E=-4.527185D+00
MO Center= -3.2D-02, 9.0D-08, 5.7D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.979165 1 Ce dxz 40 0.681763 1 Ce dxz
46 0.248685 1 Ce dxz
Vector 9 Occ=2.000000D+00 E=-4.527184D+00
MO Center= -3.2D-02, -8.3D-08, -6.0D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.979165 1 Ce dxy 39 0.681763 1 Ce dxy
45 0.248685 1 Ce dxy
Vector 10 Occ=2.000000D+00 E=-4.516069D+00
MO Center= -3.3D-02, 3.6D-08, -8.7D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564545 1 Ce dxx 38 0.393272 1 Ce dxx
35 -0.283393 1 Ce dyy 37 -0.283392 1 Ce dzz
41 -0.196553 1 Ce dyy 43 -0.196552 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.834378D+00
MO Center= -7.8D-02, 3.0D-07, -5.7D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.755260 1 Ce s 4 -0.556982 1 Ce s
8 -0.352016 1 Ce s 3 0.285801 1 Ce s
47 -0.204471 1 Ce dyy 49 -0.204471 1 Ce dzz
44 -0.190969 1 Ce dxx 53 -0.157705 1 Ce dyy
55 -0.157705 1 Ce dzz
Vector 12 Occ=2.000000D+00 E=-1.140789D+00
MO Center= 2.4D-01, 1.5D-07, -3.6D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.544920 1 Ce px 20 0.426008 1 Ce px
14 0.358258 1 Ce px 122 0.182884 2 N s
Vector 13 Occ=2.000000D+00 E=-1.127464D+00
MO Center= -6.4D-02, 3.3D-06, 1.6D-07, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.603023 1 Ce pz 22 0.499416 1 Ce pz
16 0.401131 1 Ce pz 13 0.156656 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.127464D+00
MO Center= -6.4D-02, -3.0D-06, -1.7D-07, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.603023 1 Ce py 21 0.499416 1 Ce py
15 0.401131 1 Ce py 12 0.156656 1 Ce py
Vector 15 Occ=2.000000D+00 E=-7.992808D-01
MO Center= 1.5D+00, -1.7D-07, 3.8D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.546581 2 N s 126 0.395595 2 N s
23 -0.274634 1 Ce px 20 -0.213426 1 Ce px
118 -0.182911 2 N s 14 -0.162651 1 Ce px
Vector 16 Occ=2.000000D+00 E=-4.265062D-01
MO Center= 1.3D+00, 3.0D-05, -1.2D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.490580 1 Ce dxz 64 0.362607 1 Ce fxxz
58 0.325235 1 Ce dxz 125 0.325964 2 N pz
129 0.290998 2 N pz 74 0.251975 1 Ce fxxz
84 0.217030 1 Ce fxxz 121 0.215772 2 N pz
34 -0.151955 1 Ce dxz
Vector 17 Occ=2.000000D+00 E=-4.265062D-01
MO Center= 1.3D+00, 8.9D-05, -1.9D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.490580 1 Ce dxy 63 0.362605 1 Ce fxxy
57 0.325236 1 Ce dxy 124 0.325964 2 N py
128 0.290998 2 N py 73 0.251974 1 Ce fxxy
83 0.217029 1 Ce fxxy 120 0.215772 2 N py
33 -0.151955 1 Ce dxy
Vector 18 Occ=2.000000D+00 E=-4.251107D-01
MO Center= 1.2D+00, -1.2D-04, 3.1D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.423025 1 Ce fxyy 67 0.423023 1 Ce fxzz
123 0.319264 2 N px 50 -0.290648 1 Ce dxx
75 0.287041 1 Ce fxyy 77 0.287039 1 Ce fxzz
62 -0.284744 1 Ce fxxx 85 0.263568 1 Ce fxyy
87 0.263567 1 Ce fxzz 127 0.256828 2 N px
Vector 19 Occ=0.000000D+00 E=-3.195188D-01
MO Center= -3.4D-02, 2.6D-06, -9.8D-07, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.269701 1 Ce fyzz 80 0.873752 1 Ce fyzz
90 0.728569 1 Ce fyzz 68 -0.421967 1 Ce fyyy
100 0.360105 1 Ce fyzz 78 -0.290398 1 Ce fyyy
88 -0.242113 1 Ce fyyy
Vector 20 Occ=0.000000D+00 E=-3.195182D-01
MO Center= -3.4D-02, 7.3D-06, 6.1D-07, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.269812 1 Ce fyyz 79 0.873829 1 Ce fyyz
89 0.728633 1 Ce fyyz 71 -0.422005 1 Ce fzzz
99 0.360137 1 Ce fyyz 81 -0.290424 1 Ce fzzz
91 -0.242135 1 Ce fzzz
Vector 21 Occ=0.000000D+00 E=-3.164375D-01
MO Center= -1.8D-01, 1.5D-05, -2.9D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.636183 1 Ce fxyy 67 0.636174 1 Ce fxzz
75 0.428136 1 Ce fxyy 77 0.428130 1 Ce fxzz
62 -0.425107 1 Ce fxxx 50 0.340606 1 Ce dxx
85 0.335965 1 Ce fxyy 87 0.335960 1 Ce fxzz
72 -0.296406 1 Ce fxxx 56 0.283769 1 Ce dxx
Vector 22 Occ=0.000000D+00 E=-3.096043D-01
MO Center= -2.0D-01, 1.7D-04, -6.3D-06, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.934303 1 Ce fxyy 67 -0.934310 1 Ce fxzz
75 0.643543 1 Ce fxyy 77 -0.643547 1 Ce fxzz
85 0.543283 1 Ce fxyy 87 -0.543287 1 Ce fxzz
95 0.311522 1 Ce fxyy 97 -0.311523 1 Ce fxzz
53 -0.231349 1 Ce dyy 55 0.231350 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-3.094782D-01
MO Center= -2.0D-01, -2.0D-04, 7.2D-06, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.867186 1 Ce fxyz 76 1.286398 1 Ce fxyz
86 1.086057 1 Ce fxyz 96 0.623225 1 Ce fxyz
54 -0.463924 1 Ce dyz 60 -0.312268 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-3.023772D-01
MO Center= -2.8D-01, 1.8D-04, 6.8D-06, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.143893 1 Ce fxxz 74 0.785515 1 Ce fxxz
84 0.666871 1 Ce fxxz 52 -0.510894 1 Ce dxz
58 -0.392495 1 Ce dxz 94 0.359552 1 Ce fxxz
71 -0.286290 1 Ce fzzz 69 -0.280728 1 Ce fyyz
81 -0.197426 1 Ce fzzz 79 -0.193518 1 Ce fyyz
Vector 25 Occ=0.000000D+00 E=-3.023770D-01
MO Center= -2.8D-01, -1.6D-04, -7.3D-06, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.143894 1 Ce fxxy 73 0.785515 1 Ce fxxy
83 0.666872 1 Ce fxxy 51 -0.510894 1 Ce dxy
57 -0.392495 1 Ce dxy 93 0.359553 1 Ce fxxy
68 -0.286290 1 Ce fyyy 70 -0.280727 1 Ce fyzz
78 -0.197426 1 Ce fyyy 80 -0.193518 1 Ce fyzz
Vector 26 Occ=0.000000D+00 E=-2.708509D-01
MO Center= -6.6D-01, 2.3D-06, -5.6D-08, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.674527 1 Ce s 26 -0.633332 1 Ce px
23 0.264502 1 Ce px 5 0.237021 1 Ce s
92 0.226968 1 Ce fxxx 95 0.216925 1 Ce fxyy
97 0.216925 1 Ce fxzz 8 -0.197899 1 Ce s
50 -0.196165 1 Ce dxx 4 -0.173021 1 Ce s
Vector 27 Occ=0.000000D+00 E=-2.576590D-01
MO Center= 8.7D-02, 1.1D-05, -3.9D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.477690 1 Ce dyy 55 -0.477690 1 Ce dzz
65 0.441341 1 Ce fxyy 67 -0.441342 1 Ce fxzz
59 0.405706 1 Ce dyy 61 -0.405706 1 Ce dzz
75 0.304617 1 Ce fxyy 77 -0.304617 1 Ce fxzz
85 0.236028 1 Ce fxyy 87 -0.236028 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.576222D-01
MO Center= 8.7D-02, -1.1D-05, 3.9D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.954839 1 Ce dyz 66 0.884895 1 Ce fxyz
60 0.811062 1 Ce dyz 76 0.610897 1 Ce fxyz
86 0.473457 1 Ce fxyz 36 -0.273748 1 Ce dyz
48 0.207270 1 Ce dyz 42 -0.180713 1 Ce dyz
Vector 29 Occ=0.000000D+00 E=-1.946808D-01
MO Center= -1.6D-01, 8.1D-06, 5.8D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.106631 1 Ce pz 58 -0.669660 1 Ce dxz
25 -0.533933 1 Ce pz 52 -0.507500 1 Ce dxz
31 0.469447 1 Ce pz 64 -0.427021 1 Ce fxxz
94 -0.406880 1 Ce fxxz 99 -0.406832 1 Ce fyyz
101 -0.406671 1 Ce fzzz 74 -0.297851 1 Ce fxxz
Vector 30 Occ=0.000000D+00 E=-1.946808D-01
MO Center= -1.6D-01, -1.5D-05, -4.2D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.106631 1 Ce py 57 -0.669659 1 Ce dxy
24 -0.533933 1 Ce py 51 -0.507500 1 Ce dxy
30 0.469447 1 Ce py 63 -0.427022 1 Ce fxxy
93 -0.406880 1 Ce fxxy 98 -0.406671 1 Ce fyyy
100 -0.406832 1 Ce fyzz 73 -0.297852 1 Ce fxxy
Vector 31 Occ=0.000000D+00 E=-1.566364D-01
MO Center= -5.7D-01, 2.3D-06, -6.0D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.945853 1 Ce px 9 0.884740 1 Ce s
26 0.780540 1 Ce px 130 -0.699287 2 N s
126 0.527859 2 N s 23 -0.472755 1 Ce px
56 -0.467330 1 Ce dxx 92 -0.355600 1 Ce fxxx
95 -0.321438 1 Ce fxyy 97 -0.321437 1 Ce fxzz
Vector 32 Occ=0.000000D+00 E=-1.191351D-01
MO Center= 4.1D-01, -1.5D-05, -5.9D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.886886 1 Ce pz 52 0.657728 1 Ce dxz
58 0.632436 1 Ce dxz 28 0.421431 1 Ce pz
64 0.356213 1 Ce fxxz 133 -0.313057 2 N pz
129 -0.289786 2 N pz 94 -0.275091 1 Ce fxxz
25 -0.264461 1 Ce pz 74 0.242238 1 Ce fxxz
Vector 33 Occ=0.000000D+00 E=-1.191350D-01
MO Center= 4.1D-01, 1.4D-05, 6.3D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.886886 1 Ce py 51 0.657728 1 Ce dxy
57 0.632436 1 Ce dxy 27 0.421431 1 Ce py
63 0.356213 1 Ce fxxy 132 -0.313057 2 N py
128 -0.289786 2 N py 93 -0.275090 1 Ce fxxy
24 -0.264461 1 Ce py 73 0.242238 1 Ce fxxy
Vector 34 Occ=0.000000D+00 E=-7.876449D-02
MO Center= 2.7D-01, 2.3D-06, -5.8D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.879652 1 Ce s 10 -2.584568 1 Ce s
56 -0.520019 1 Ce dxx 59 -0.427113 1 Ce dyy
61 -0.427113 1 Ce dzz 26 -0.384373 1 Ce px
8 -0.328998 1 Ce s 50 -0.268707 1 Ce dxx
131 0.226104 2 N px 126 0.215784 2 N s
Vector 35 Occ=0.000000D+00 E=-4.461587D-02
MO Center= -1.6D-01, 1.6D-06, -4.0D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.871390 1 Ce s 130 -2.562684 2 N s
29 1.751715 1 Ce px 131 1.099028 2 N px
56 0.908189 1 Ce dxx 126 -0.881740 2 N s
10 -0.827478 1 Ce s 26 0.823647 1 Ce px
59 -0.525543 1 Ce dyy 61 -0.525543 1 Ce dzz
Vector 36 Occ=0.000000D+00 E= 3.247876D-02
MO Center= 2.0D+00, 4.8D-07, 1.4D-07, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.726268 1 Ce pz 133 -1.557723 2 N pz
94 -1.174303 1 Ce fxxz 99 -1.127384 1 Ce fyyz
101 -1.127391 1 Ce fzzz 25 -0.632558 1 Ce pz
129 0.481750 2 N pz 31 0.356333 1 Ce pz
52 0.332806 1 Ce dxz 84 -0.186914 1 Ce fxxz
Vector 37 Occ=0.000000D+00 E= 3.247876D-02
MO Center= 2.0D+00, 8.3D-06, -3.6D-07, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.726265 1 Ce py 132 -1.557723 2 N py
93 -1.174302 1 Ce fxxy 98 -1.127390 1 Ce fyyy
100 -1.127383 1 Ce fyzz 24 -0.632558 1 Ce py
128 0.481750 2 N py 30 0.356333 1 Ce py
51 0.332806 1 Ce dxy 83 -0.186914 1 Ce fxxy
Vector 38 Occ=0.000000D+00 E= 4.138116D-02
MO Center= -2.3D-01, 8.4D-07, 4.2D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.048217 1 Ce pz 94 -3.723732 1 Ce fxxz
99 -3.620108 1 Ce fyyz 101 -3.620119 1 Ce fzzz
25 -2.476892 1 Ce pz 31 -1.553333 1 Ce pz
89 -0.472677 1 Ce fyyz 91 -0.472698 1 Ce fzzz
84 -0.436038 1 Ce fxxz 133 0.412627 2 N pz
Vector 39 Occ=0.000000D+00 E= 4.138118D-02
MO Center= -2.3D-01, -1.9D-05, 1.3D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.048218 1 Ce py 93 -3.723732 1 Ce fxxy
98 -3.620120 1 Ce fyyy 100 -3.620108 1 Ce fyzz
24 -2.476892 1 Ce py 30 -1.553333 1 Ce py
88 -0.472698 1 Ce fyyy 90 -0.472677 1 Ce fyzz
83 -0.436038 1 Ce fxxy 132 0.412627 2 N py
Vector 40 Occ=0.000000D+00 E= 4.441827D-02
MO Center= 7.7D-01, 6.8D-06, -1.6D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.724384 2 N s 9 -4.228702 1 Ce s
126 -3.444126 2 N s 29 -1.992537 1 Ce px
131 -1.066095 2 N px 122 0.584829 2 N s
143 0.463656 2 N dyy 145 0.463656 2 N dzz
140 0.458848 2 N dxx 56 0.449231 1 Ce dxx
Vector 41 Occ=0.000000D+00 E= 5.707942D-02
MO Center= 1.9D+00, -8.8D-07, 2.2D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.364562 1 Ce s 59 -3.344050 1 Ce dyy
61 -3.344050 1 Ce dzz 56 -2.742001 1 Ce dxx
10 -2.197560 1 Ce s 131 -1.646766 2 N px
8 -1.098339 1 Ce s 126 -0.900298 2 N s
130 0.874095 2 N s 53 -0.824103 1 Ce dyy
Vector 42 Occ=0.000000D+00 E= 8.441673D-02
MO Center= 4.7D-01, 2.7D-07, -7.0D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.207444 1 Ce s 26 6.305441 1 Ce px
56 -3.247182 1 Ce dxx 10 -3.129213 1 Ce s
130 -3.026592 2 N s 59 -2.699154 1 Ce dyy
61 -2.699154 1 Ce dzz 92 -2.504659 1 Ce fxxx
95 -2.453967 1 Ce fxyy 97 -2.453967 1 Ce fxzz
Vector 43 Occ=0.000000D+00 E= 1.370638D-01
MO Center= -4.8D-02, -2.0D-06, 6.6D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.126342 1 Ce dyz 113 -0.948846 1 Ce gyyyz
115 -0.948846 1 Ce gyzzz 106 -0.895337 1 Ce gxxyz
48 -0.600587 1 Ce dyz 54 -0.399266 1 Ce dyz
42 0.295835 1 Ce dyz 36 0.259803 1 Ce dyz
Vector 44 Occ=0.000000D+00 E= 1.370668D-01
MO Center= -4.8D-02, 8.1D-07, -3.8D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.063177 1 Ce dyy 61 -1.063178 1 Ce dzz
112 -0.474438 1 Ce gyyyy 116 0.474438 1 Ce gzzzz
105 -0.447686 1 Ce gxxyy 107 0.447686 1 Ce gxxzz
47 -0.300303 1 Ce dyy 49 0.300303 1 Ce dzz
53 -0.199606 1 Ce dyy 55 0.199606 1 Ce dzz
Vector 45 Occ=0.000000D+00 E= 2.045696D-01
MO Center= 2.3D-01, -3.8D-07, -5.8D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.850826 1 Ce dxz 28 1.394343 1 Ce pz
133 -1.155867 2 N pz 109 -1.052443 1 Ce gxyyz
111 -1.052451 1 Ce gxzzz 104 -0.873241 1 Ce gxxxz
94 -0.791134 1 Ce fxxz 46 -0.581174 1 Ce dxz
31 0.515379 1 Ce pz 25 -0.440825 1 Ce pz
Vector 46 Occ=0.000000D+00 E= 2.045696D-01
MO Center= 2.3D-01, -1.0D-05, 8.4D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.850826 1 Ce dxy 27 1.394343 1 Ce py
132 -1.155867 2 N py 108 -1.052451 1 Ce gxyyy
110 -1.052443 1 Ce gxyzz 103 -0.873241 1 Ce gxxxy
93 -0.791134 1 Ce fxxy 45 -0.581174 1 Ce dxy
30 0.515379 1 Ce py 24 -0.440825 1 Ce py
Vector 47 Occ=0.000000D+00 E= 2.137492D-01
MO Center= -2.7D-01, 1.2D-05, -2.8D-07, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.643366 1 Ce s 126 -2.495267 2 N s
26 -2.447584 1 Ce px 92 2.354024 1 Ce fxxx
59 -1.745386 1 Ce dyy 61 -1.745385 1 Ce dzz
130 -1.465266 2 N s 29 1.202173 1 Ce px
95 1.128653 1 Ce fxyy 97 1.128653 1 Ce fxzz
Vector 48 Occ=0.000000D+00 E= 2.526458D-01
MO Center= 1.3D+00, -2.5D-07, 6.4D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.497703 1 Ce px 130 -10.035078 2 N s
95 -7.328657 1 Ce fxyy 97 -7.328657 1 Ce fxzz
92 -7.252440 1 Ce fxxx 23 -6.689213 1 Ce px
56 4.979030 1 Ce dxx 131 4.035402 2 N px
9 2.883418 1 Ce s 126 -2.510714 2 N s
Vector 49 Occ=0.000000D+00 E= 3.354132D-01
MO Center= 4.1D-02, -3.6D-06, 1.4D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.923920 1 Ce fxyy 97 -1.923919 1 Ce fxzz
65 -0.474964 1 Ce fxyy 67 0.474964 1 Ce fxzz
85 -0.275053 1 Ce fxyy 87 0.275053 1 Ce fxzz
75 -0.228201 1 Ce fxyy 77 0.228201 1 Ce fxzz
105 -0.161980 1 Ce gxxyy 107 0.161980 1 Ce gxxzz
Vector 50 Occ=0.000000D+00 E= 3.354468D-01
MO Center= 4.1D-02, 4.2D-06, -1.5D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.847836 1 Ce fxyz 66 -0.950013 1 Ce fxyz
86 -0.550361 1 Ce fxyz 76 -0.456609 1 Ce fxyz
106 -0.323961 1 Ce gxxyz 54 0.151407 1 Ce dyz
144 0.151178 2 N dyz
Vector 51 Occ=0.000000D+00 E= 3.403625D-01
MO Center= -6.2D-02, 1.2D-07, -2.8D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.416071 1 Ce fyzz 98 -0.805247 1 Ce fyyy
70 -0.581797 1 Ce fyzz 90 -0.325065 1 Ce fyzz
80 -0.278424 1 Ce fyzz 110 -0.228701 1 Ce gxyzz
68 0.193926 1 Ce fyyy
Vector 52 Occ=0.000000D+00 E= 3.403625D-01
MO Center= -6.2D-02, 5.1D-07, 1.3D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.416070 1 Ce fyyz 101 -0.805248 1 Ce fzzz
69 -0.581797 1 Ce fyyz 89 -0.325065 1 Ce fyyz
79 -0.278424 1 Ce fyyz 109 -0.228701 1 Ce gxyyz
71 0.193926 1 Ce fzzz
Vector 53 Occ=0.000000D+00 E= 4.478355D-01
MO Center= 1.2D-01, -3.3D-06, -1.1D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.881976 1 Ce fxxz 58 1.215058 1 Ce dxz
99 -0.624874 1 Ce fyyz 101 -0.625182 1 Ce fzzz
64 -0.583534 1 Ce fxxz 104 -0.557164 1 Ce gxxxz
129 -0.494329 2 N pz 25 -0.323656 1 Ce pz
133 -0.306499 2 N pz 28 0.284752 1 Ce pz
Vector 54 Occ=0.000000D+00 E= 4.478355D-01
MO Center= 1.2D-01, 1.0D-06, 1.7D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.881978 1 Ce fxxy 57 1.215058 1 Ce dxy
98 -0.625181 1 Ce fyyy 100 -0.624872 1 Ce fyzz
63 -0.583534 1 Ce fxxy 103 -0.557164 1 Ce gxxxy
128 -0.494329 2 N py 24 -0.323656 1 Ce py
132 -0.306499 2 N py 27 0.284750 1 Ce py
Vector 55 Occ=0.000000D+00 E= 5.067877D-01
MO Center= -5.4D-01, 1.5D-06, -3.0D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.895029 1 Ce s 56 -5.121989 1 Ce dxx
59 -3.840970 1 Ce dyy 61 -3.840970 1 Ce dzz
126 3.730319 2 N s 92 -3.584796 1 Ce fxxx
26 2.817734 1 Ce px 8 -1.835664 1 Ce s
10 -1.804834 1 Ce s 127 -1.779449 2 N px
Vector 56 Occ=0.000000D+00 E= 5.338102D-01
MO Center= 3.8D-02, 2.3D-06, 1.3D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 17.908185 1 Ce pz 99 -9.433197 1 Ce fyyz
101 -9.433181 1 Ce fzzz 94 -9.219730 1 Ce fxxz
25 -2.329712 1 Ce pz 84 -1.842441 1 Ce fxxz
89 -1.829203 1 Ce fyyz 91 -1.829193 1 Ce fzzz
22 1.320405 1 Ce pz 31 -0.814829 1 Ce pz
Vector 57 Occ=0.000000D+00 E= 5.338103D-01
MO Center= 3.8D-02, -3.9D-06, -9.6D-08, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 17.908185 1 Ce py 98 -9.433181 1 Ce fyyy
100 -9.433197 1 Ce fyzz 93 -9.219730 1 Ce fxxy
24 -2.329712 1 Ce py 83 -1.842441 1 Ce fxxy
88 -1.829193 1 Ce fyyy 90 -1.829203 1 Ce fyzz
21 1.320405 1 Ce py 30 -0.814829 1 Ce py
Vector 58 Occ=0.000000D+00 E= 5.743202D-01
MO Center= 1.7D+00, 1.8D-06, -4.4D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.031888 2 N s 130 -5.368118 2 N s
9 4.310105 1 Ce s 122 -3.485443 2 N s
140 -1.859199 2 N dxx 143 -1.758851 2 N dyy
145 -1.758851 2 N dzz 29 1.191655 1 Ce px
131 0.986498 2 N px 59 -0.808164 1 Ce dyy
Vector 59 Occ=0.000000D+00 E= 6.441710D-01
MO Center= 1.5D+00, 5.4D-07, -1.4D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.710640 1 Ce px 95 -9.357384 1 Ce fxyy
97 -9.357385 1 Ce fxzz 92 -8.900379 1 Ce fxxx
23 -5.467941 1 Ce px 130 -3.607218 2 N s
9 3.342453 1 Ce s 131 2.342199 2 N px
127 -2.152896 2 N px 126 1.275525 2 N s
Vector 60 Occ=0.000000D+00 E= 7.091441D-01
MO Center= -1.6D-01, 5.7D-07, -4.4D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.617447 1 Ce px 126 -9.666021 2 N s
95 -6.325501 1 Ce fxyy 97 -6.325501 1 Ce fxzz
23 -4.710440 1 Ce px 56 4.407266 1 Ce dxx
127 3.545394 2 N px 130 -3.528806 2 N s
122 1.869831 2 N s 92 -1.824913 1 Ce fxxx
Vector 61 Occ=0.000000D+00 E= 7.117600D-01
MO Center= 2.0D+00, 5.2D-07, 3.5D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.247074 1 Ce pz 129 -1.958603 2 N pz
99 -1.182052 1 Ce fyyz 101 -1.182051 1 Ce fzzz
133 0.945306 2 N pz 125 0.867677 2 N pz
25 -0.584228 1 Ce pz 104 0.537430 1 Ce gxxxz
31 -0.412463 1 Ce pz 58 0.233157 1 Ce dxz
Vector 62 Occ=0.000000D+00 E= 7.117600D-01
MO Center= 2.0D+00, -2.1D-06, -5.4D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.247075 1 Ce py 128 -1.958603 2 N py
98 -1.182052 1 Ce fyyy 100 -1.182052 1 Ce fyzz
132 0.945306 2 N py 124 0.867677 2 N py
24 -0.584228 1 Ce py 103 0.537430 1 Ce gxxxy
30 -0.412463 1 Ce py 57 0.233157 1 Ce dxy
Vector 63 Occ=0.000000D+00 E= 7.578585D-01
MO Center= 1.2D+00, -7.9D-07, 2.0D-08, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 28.603003 1 Ce px 95 -12.766639 1 Ce fxyy
97 -12.766639 1 Ce fxzz 92 -11.139164 1 Ce fxxx
130 -6.265949 2 N s 23 -5.652385 1 Ce px
56 4.369343 1 Ce dxx 126 -4.255571 2 N s
127 2.905002 2 N px 131 1.996620 2 N px
Vector 64 Occ=0.000000D+00 E= 8.864882D-01
MO Center= 1.1D+00, 6.8D-07, -2.8D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.873089 1 Ce gxxyy 107 -1.873089 1 Ce gxxzz
143 0.663256 2 N dyy 145 -0.663256 2 N dzz
95 -0.451273 1 Ce fxyy 97 0.451273 1 Ce fxzz
53 -0.204319 1 Ce dyy 55 0.204319 1 Ce dzz
Vector 65 Occ=0.000000D+00 E= 8.864901D-01
MO Center= 1.1D+00, -1.2D-06, 4.0D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.746303 1 Ce gxxyz 144 1.326515 2 N dyz
96 -0.902600 1 Ce fxyz 54 -0.408832 1 Ce dyz
60 -0.279958 1 Ce dyz 113 -0.216891 1 Ce gyyyz
115 -0.216891 1 Ce gyzzz 66 0.169279 1 Ce fxyz
Vector 66 Occ=0.000000D+00 E= 1.067351D+00
MO Center= 7.8D-01, -3.3D-08, -1.1D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.814297 1 Ce gxxxz 52 -1.429468 1 Ce dxz
94 -1.373082 1 Ce fxxz 142 -1.132486 2 N dxz
28 0.789987 1 Ce pz 58 -0.658975 1 Ce dxz
129 0.442539 2 N pz 99 -0.424058 1 Ce fyyz
101 -0.424067 1 Ce fzzz 109 -0.402891 1 Ce gxyyz
Vector 67 Occ=0.000000D+00 E= 1.067351D+00
MO Center= 7.8D-01, 3.1D-07, 4.3D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.814297 1 Ce gxxxy 51 -1.429468 1 Ce dxy
93 -1.373082 1 Ce fxxy 141 -1.132486 2 N dxy
27 0.789987 1 Ce py 57 -0.658975 1 Ce dxy
128 0.442539 2 N py 98 -0.424067 1 Ce fyyy
100 -0.424058 1 Ce fyzz 108 -0.403022 1 Ce gxyyy
Vector 68 Occ=0.000000D+00 E= 1.089631D+00
MO Center= -3.1D-02, -1.4D-06, 3.3D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.361964 1 Ce gyyzz 112 -0.777046 1 Ce gyyyy
116 -0.777047 1 Ce gzzzz 8 -0.326096 1 Ce s
7 -0.170558 1 Ce s
Vector 69 Occ=0.000000D+00 E= 1.089635D+00
MO Center= -3.1D-02, -1.4D-06, 3.4D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Ce gyyyz 115 -2.958040 1 Ce gyzzz
Vector 70 Occ=0.000000D+00 E= 1.098990D+00
MO Center= 3.5D-03, 8.0D-07, -1.9D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.265340 1 Ce gxyzz 108 -2.088415 1 Ce gxyyy
109 -0.233108 1 Ce gxyyz
Vector 71 Occ=0.000000D+00 E= 1.098990D+00
MO Center= 3.5D-03, 8.1D-07, -1.9D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.265341 1 Ce gxyyz 111 -2.088415 1 Ce gxzzz
110 0.233108 1 Ce gxyzz
Vector 72 Occ=0.000000D+00 E= 1.145160D+00
MO Center= -3.5D-02, -7.3D-07, 2.3D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.255812 1 Ce dyy 55 -3.255813 1 Ce dzz
112 -2.808313 1 Ce gyyyy 116 2.808313 1 Ce gzzzz
105 -2.263332 1 Ce gxxyy 107 2.263330 1 Ce gxxzz
59 0.703864 1 Ce dyy 61 -0.703864 1 Ce dzz
47 -0.494185 1 Ce dyy 49 0.494185 1 Ce dzz
Vector 73 Occ=0.000000D+00 E= 1.145185D+00
MO Center= -3.5D-02, 1.6D-07, -9.5D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 6.511582 1 Ce dyz 113 -5.616576 1 Ce gyyyz
115 -5.616576 1 Ce gyzzz 106 -4.526879 1 Ce gxxyz
60 1.407717 1 Ce dyz 48 -0.988340 1 Ce dyz
36 -0.570943 1 Ce dyz 42 0.179884 1 Ce dyz
Vector 74 Occ=0.000000D+00 E= 1.203561D+00
MO Center= 1.4D-02, -3.9D-06, -3.2D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -6.180379 1 Ce gxyyz 111 -6.180398 1 Ce gxzzz
52 6.037060 1 Ce dxz 104 -3.830975 1 Ce gxxxz
58 1.902295 1 Ce dxz 28 1.241900 1 Ce pz
46 -0.919407 1 Ce dxz 99 -0.670549 1 Ce fyyz
101 -0.670531 1 Ce fzzz 34 -0.531864 1 Ce dxz
Vector 75 Occ=0.000000D+00 E= 1.203561D+00
MO Center= 1.4D-02, 3.8D-06, 3.2D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -6.180398 1 Ce gxyyy 110 -6.180379 1 Ce gxyzz
51 6.037060 1 Ce dxy 103 -3.830975 1 Ce gxxxy
57 1.902295 1 Ce dxy 27 1.241900 1 Ce py
45 -0.919407 1 Ce dxy 98 -0.670531 1 Ce fyyy
100 -0.670549 1 Ce fyzz 33 -0.531864 1 Ce dxy
Vector 76 Occ=0.000000D+00 E= 1.249103D+00
MO Center= 1.9D-01, -5.3D-08, 1.5D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.287586 1 Ce gxxyy 107 -3.287587 1 Ce gxxzz
26 3.178206 1 Ce px 114 2.937675 1 Ce gyyzz
9 2.714834 1 Ce s 130 -2.618823 2 N s
50 2.543786 1 Ce dxx 23 -2.486922 1 Ce px
53 -1.521767 1 Ce dyy 55 -1.521766 1 Ce dzz
Vector 77 Occ=0.000000D+00 E= 1.280409D+00
MO Center= 7.5D-01, 8.5D-07, -3.4D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.324420 1 Ce gxxyy 107 -3.324419 1 Ce gxxzz
143 -0.636833 2 N dyy 145 0.636833 2 N dzz
95 0.447538 1 Ce fxyy 97 -0.447537 1 Ce fxzz
53 -0.410939 1 Ce dyy 55 0.410939 1 Ce dzz
Vector 78 Occ=0.000000D+00 E= 1.280412D+00
MO Center= 7.5D-01, -1.3D-06, 4.5D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.648636 1 Ce gxxyz 144 -1.273670 2 N dyz
96 0.895154 1 Ce fxyz 54 -0.821577 1 Ce dyz
113 -0.297262 1 Ce gyyyz 115 -0.297262 1 Ce gyzzz
66 -0.183519 1 Ce fxyz
Vector 79 Occ=0.000000D+00 E= 1.517036D+00
MO Center= 7.2D-01, 1.9D-07, -5.8D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.286378 2 N s 92 -6.511445 1 Ce fxxx
26 5.027290 1 Ce px 127 -4.099493 2 N px
95 -3.388274 1 Ce fxyy 97 -3.388274 1 Ce fxzz
9 3.282011 1 Ce s 85 -2.540249 1 Ce fxyy
87 -2.540249 1 Ce fxzz 56 -2.468800 1 Ce dxx
Vector 80 Occ=0.000000D+00 E= 1.604268D+00
MO Center= -4.8D-02, 1.1D-06, 5.6D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 16.377853 1 Ce pz 94 -10.573033 1 Ce fxxz
25 10.280273 1 Ce pz 99 -10.319767 1 Ce fyyz
101 -10.319710 1 Ce fzzz 89 -6.856336 1 Ce fyyz
91 -6.856483 1 Ce fzzz 84 -6.792996 1 Ce fxxz
19 -1.926719 1 Ce pz 74 -1.086857 1 Ce fxxz
Vector 81 Occ=0.000000D+00 E= 1.604268D+00
MO Center= -4.8D-02, -9.6D-07, -5.3D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 16.377853 1 Ce py 93 -10.573033 1 Ce fxxy
24 10.280273 1 Ce py 98 -10.319710 1 Ce fyyy
100 -10.319767 1 Ce fyzz 88 -6.856483 1 Ce fyyy
90 -6.856336 1 Ce fyzz 83 -6.792996 1 Ce fxxy
18 -1.926719 1 Ce py 73 -1.086857 1 Ce fxxy
Vector 82 Occ=0.000000D+00 E= 1.729911D+00
MO Center= -6.1D-02, 1.3D-07, -6.5D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 16.355762 1 Ce px 92 -10.775698 1 Ce fxxx
95 -8.443829 1 Ce fxyy 97 -8.443829 1 Ce fxzz
9 4.258852 1 Ce s 82 -3.868140 1 Ce fxxx
85 -3.882638 1 Ce fxyy 87 -3.882638 1 Ce fxzz
23 3.714230 1 Ce px 102 -3.448752 1 Ce gxxxx
Vector 83 Occ=0.000000D+00 E= 1.744658D+00
MO Center= 1.1D+00, 1.1D-06, 5.6D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.205021 1 Ce gxxxz 52 -2.737651 1 Ce dxz
94 2.613639 1 Ce fxxz 142 2.534050 2 N dxz
129 -1.491893 2 N pz 28 0.873757 1 Ce pz
99 -0.815431 1 Ce fyyz 101 -0.815695 1 Ce fzzz
25 0.704103 1 Ce pz 84 -0.636939 1 Ce fxxz
Vector 84 Occ=0.000000D+00 E= 1.744658D+00
MO Center= 1.1D+00, -8.7D-07, -5.9D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 6.205021 1 Ce gxxxy 51 -2.737651 1 Ce dxy
93 2.613639 1 Ce fxxy 141 2.534050 2 N dxy
128 -1.491893 2 N py 27 0.873758 1 Ce py
98 -0.815695 1 Ce fyyy 100 -0.815432 1 Ce fyzz
24 0.704104 1 Ce py 83 -0.636940 1 Ce fxxy
Vector 85 Occ=0.000000D+00 E= 1.769978D+00
MO Center= -3.0D-02, 6.3D-08, 2.8D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.053372 1 Ce fyzz 100 -1.508776 1 Ce fyzz
70 -1.033213 1 Ce fyzz 88 -1.017284 1 Ce fyyy
80 -0.880388 1 Ce fyzz 98 0.502744 1 Ce fyyy
68 0.344277 1 Ce fyyy 78 0.293368 1 Ce fyyy
Vector 86 Occ=0.000000D+00 E= 1.769978D+00
MO Center= -3.0D-02, -3.7D-07, -2.0D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.053372 1 Ce fyyz 99 -1.508776 1 Ce fyyz
69 -1.033213 1 Ce fyyz 91 -1.017284 1 Ce fzzz
79 -0.880388 1 Ce fyyz 101 0.502744 1 Ce fzzz
71 0.344277 1 Ce fzzz 81 0.293368 1 Ce fzzz
Vector 87 Occ=0.000000D+00 E= 1.799533D+00
MO Center= -2.3D-02, -9.0D-07, 3.5D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.503733 1 Ce fxyy 87 -2.503733 1 Ce fxzz
95 -1.307451 1 Ce fxyy 97 1.307452 1 Ce fxzz
65 -0.838577 1 Ce fxyy 67 0.838577 1 Ce fxzz
75 -0.717232 1 Ce fxyy 77 0.717232 1 Ce fxzz
105 -0.186426 1 Ce gxxyy 107 0.186426 1 Ce gxxzz
Vector 88 Occ=0.000000D+00 E= 1.799634D+00
MO Center= -2.3D-02, 1.3D-06, -4.8D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.007549 1 Ce fxyz 96 -2.614813 1 Ce fxyz
66 -1.677144 1 Ce fxyz 76 -1.434832 1 Ce fxyz
106 -0.372749 1 Ce gxxyz 144 0.239728 2 N dyz
Vector 89 Occ=0.000000D+00 E= 1.831619D+00
MO Center= 6.2D-01, -1.6D-06, 4.6D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 25.740672 1 Ce px 95 -14.271988 1 Ce fxyy
97 -14.271988 1 Ce fxzz 92 -8.893286 1 Ce fxxx
82 -6.212939 1 Ce fxxx 126 -5.036260 2 N s
23 5.005156 1 Ce px 130 -4.741078 2 N s
56 4.445811 1 Ce dxx 85 -4.442310 1 Ce fxyy
Vector 90 Occ=0.000000D+00 E= 1.858655D+00
MO Center= -4.2D-02, -4.0D-06, -2.1D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.338272 1 Ce fxxz 94 -1.766835 1 Ce fxxz
64 -1.055080 1 Ce fxxz 99 0.902643 1 Ce fyyz
101 0.903376 1 Ce fzzz 28 -0.884655 1 Ce pz
74 -0.886424 1 Ce fxxz 89 -0.736458 1 Ce fyyz
91 -0.738005 1 Ce fzzz 104 -0.550731 1 Ce gxxxz
Vector 91 Occ=0.000000D+00 E= 1.858655D+00
MO Center= -4.2D-02, 4.5D-06, 1.9D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.338272 1 Ce fxxy 93 -1.766835 1 Ce fxxy
63 -1.055080 1 Ce fxxy 98 0.903377 1 Ce fyyy
100 0.902643 1 Ce fyzz 27 -0.884655 1 Ce py
73 -0.886424 1 Ce fxxy 88 -0.738005 1 Ce fyyy
90 -0.736457 1 Ce fyzz 103 -0.550731 1 Ce gxxxy
Vector 92 Occ=0.000000D+00 E= 1.957042D+00
MO Center= 1.5D+00, 3.0D-08, -1.4D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.417036 2 N s 26 -4.632884 1 Ce px
23 -3.532113 1 Ce px 143 -3.130390 2 N dyy
145 -3.130390 2 N dzz 9 3.056139 1 Ce s
122 -2.451550 2 N s 85 2.366354 1 Ce fxyy
87 2.366354 1 Ce fxzz 127 -2.349565 2 N px
Vector 93 Occ=0.000000D+00 E= 2.198202D+00
MO Center= 1.4D+00, 1.0D-07, -3.0D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.705459 1 Ce px 85 -3.473675 1 Ce fxyy
87 -3.473675 1 Ce fxzz 140 -2.608014 2 N dxx
126 2.320402 2 N s 26 2.142340 1 Ce px
127 1.952320 2 N px 130 -1.543437 2 N s
102 1.142641 1 Ce gxxxx 92 -0.933962 1 Ce fxxx
Vector 94 Occ=0.000000D+00 E= 2.318541D+00
MO Center= 9.7D-02, -5.2D-08, 1.5D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.547419 2 N s 26 -5.635320 1 Ce px
102 -4.992095 1 Ce gxxxx 105 -4.056386 1 Ce gxxyy
107 -4.056386 1 Ce gxxzz 8 3.684001 1 Ce s
114 -3.205922 1 Ce gyyzz 127 -3.213717 2 N px
50 2.765012 1 Ce dxx 95 2.700187 1 Ce fxyy
Vector 95 Occ=0.000000D+00 E= 3.575565D+00
MO Center= -3.0D-02, -6.6D-06, 2.5D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.244855 1 Ce dyy 55 -6.244856 1 Ce dzz
105 -3.738870 1 Ce gxxyy 107 3.738869 1 Ce gxxzz
112 -3.725212 1 Ce gyyyy 116 3.725212 1 Ce gzzzz
47 -3.283362 1 Ce dyy 49 3.283362 1 Ce dzz
41 0.876796 1 Ce dyy 43 -0.876796 1 Ce dzz
Vector 96 Occ=0.000000D+00 E= 3.575577D+00
MO Center= -3.0D-02, 7.1D-06, -2.6D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.489730 1 Ce dyz 106 -7.477731 1 Ce gxxyz
113 -7.450452 1 Ce gyyyz 115 -7.450452 1 Ce gyzzz
48 -6.566723 1 Ce dyz 42 1.753587 1 Ce dyz
60 0.796977 1 Ce dyz 36 0.612083 1 Ce dyz
Vector 97 Occ=0.000000D+00 E= 3.651043D+00
MO Center= -9.0D-02, 4.0D-06, 2.5D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.029889 1 Ce dxz 104 -7.715669 1 Ce gxxxz
109 -7.138968 1 Ce gxyyz 111 -7.138979 1 Ce gxzzz
25 6.528508 1 Ce pz 46 -6.198723 1 Ce dxz
89 -4.881878 1 Ce fyyz 91 -4.881873 1 Ce fzzz
84 -4.850930 1 Ce fxxz 28 4.604997 1 Ce pz
Vector 98 Occ=0.000000D+00 E= 3.651043D+00
MO Center= -9.0D-02, -3.9D-06, -2.5D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.029890 1 Ce dxy 103 -7.715669 1 Ce gxxxy
108 -7.138980 1 Ce gxyyy 110 -7.138969 1 Ce gxyzz
24 6.528503 1 Ce py 45 -6.198724 1 Ce dxy
88 -4.881870 1 Ce fyyy 90 -4.881875 1 Ce fyzz
83 -4.850926 1 Ce fxxy 27 4.604994 1 Ce py
Vector 99 Occ=0.000000D+00 E= 3.700119D+00
MO Center= 1.4D-01, -1.2D-05, -7.8D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 17.973195 1 Ce pz 84 -13.226364 1 Ce fxxz
89 -13.208585 1 Ce fyyz 91 -13.208571 1 Ce fzzz
28 10.792495 1 Ce pz 22 7.537885 1 Ce pz
99 -7.553213 1 Ce fyyz 101 -7.553229 1 Ce fzzz
94 -7.337744 1 Ce fxxz 19 -4.702802 1 Ce pz
Vector 100 Occ=0.000000D+00 E= 3.700119D+00
MO Center= 1.4D-01, 1.1D-05, 7.9D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 17.973196 1 Ce py 83 -13.226366 1 Ce fxxy
88 -13.208572 1 Ce fyyy 90 -13.208586 1 Ce fyzz
27 10.792496 1 Ce py 21 7.537886 1 Ce py
98 -7.553230 1 Ce fyyy 100 -7.553214 1 Ce fyzz
93 -7.337745 1 Ce fxxy 18 -4.702803 1 Ce py
Vector 101 Occ=0.000000D+00 E= 3.736392D+00
MO Center= 3.7D-01, -2.3D-07, 5.8D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 8.302550 1 Ce px 50 -7.683688 1 Ce dxx
26 7.202745 1 Ce px 82 -6.454726 1 Ce fxxx
102 6.288949 1 Ce gxxxx 85 -6.242068 1 Ce fxyy
87 -6.242068 1 Ce fxzz 95 -4.691177 1 Ce fxyy
97 -4.691177 1 Ce fxzz 44 4.127330 1 Ce dxx
Vector 102 Occ=0.000000D+00 E= 3.753959D+00
MO Center= 1.8D+00, -1.6D-07, -5.9D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.834121 1 Ce dxz 109 -2.008498 1 Ce gxyyz
111 -2.008498 1 Ce gxzzz 125 -1.543469 2 N pz
46 -1.524422 1 Ce dxz 28 -1.337707 1 Ce pz
25 -1.321529 1 Ce pz 104 -1.311076 1 Ce gxxxz
121 1.261553 2 N pz 84 1.071388 1 Ce fxxz
Vector 103 Occ=0.000000D+00 E= 3.753959D+00
MO Center= 1.8D+00, 3.7D-09, 1.0D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.834122 1 Ce dxy 108 -2.008499 1 Ce gxyyy
110 -2.008499 1 Ce gxyzz 124 -1.543469 2 N py
45 -1.524422 1 Ce dxy 27 -1.337707 1 Ce py
24 -1.321530 1 Ce py 103 -1.311077 1 Ce gxxxy
120 1.261553 2 N py 83 1.071388 1 Ce fxxy
Vector 104 Occ=0.000000D+00 E= 3.856907D+00
MO Center= -2.4D-01, -6.5D-08, 5.9D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 20.404598 1 Ce px 23 17.616577 1 Ce px
85 -14.320038 1 Ce fxyy 87 -14.320038 1 Ce fxzz
82 -14.205020 1 Ce fxxx 95 -12.059854 1 Ce fxyy
97 -12.059854 1 Ce fxzz 92 -11.619886 1 Ce fxxx
20 7.115375 1 Ce px 17 -4.960514 1 Ce px
Vector 105 Occ=0.000000D+00 E= 4.425193D+00
MO Center= 1.5D+00, 5.3D-08, -1.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.828713 1 Ce px 23 3.560505 1 Ce px
95 -2.665389 1 Ce fxyy 97 -2.665389 1 Ce fxzz
123 2.220071 2 N px 85 -2.135294 1 Ce fxyy
87 -2.135294 1 Ce fxzz 102 2.039381 1 Ce gxxxx
82 -1.793756 1 Ce fxxx 126 -1.579989 2 N s
Vector 106 Occ=0.000000D+00 E= 4.700767D+00
MO Center= 1.9D+00, -5.8D-08, 1.4D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.982100 2 N dyy 139 -0.982100 2 N dzz
143 -0.503726 2 N dyy 145 0.503726 2 N dzz
105 0.296468 1 Ce gxxyy 107 -0.296468 1 Ce gxxzz
95 0.211869 1 Ce fxyy 97 -0.211869 1 Ce fxzz
Vector 107 Occ=0.000000D+00 E= 4.700767D+00
MO Center= 1.9D+00, -5.5D-08, 1.3D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.964200 2 N dyz 144 -1.007453 2 N dyz
106 0.592931 1 Ce gxxyz 96 0.423747 1 Ce fxyz
Vector 108 Occ=0.000000D+00 E= 4.916311D+00
MO Center= 1.9D+00, 3.1D-08, -4.6D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.033269 2 N dxz 142 -1.607447 2 N dxz
94 -1.495317 1 Ce fxxz 104 -1.445825 1 Ce gxxxz
52 0.780980 1 Ce dxz 25 0.774344 1 Ce pz
84 -0.554451 1 Ce fxxz 89 -0.556014 1 Ce fyyz
91 -0.556012 1 Ce fzzz 28 0.534125 1 Ce pz
Vector 109 Occ=0.000000D+00 E= 4.916311D+00
MO Center= 1.9D+00, 8.8D-09, -4.9D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.033269 2 N dxy 141 -1.607447 2 N dxy
93 -1.495317 1 Ce fxxy 103 -1.445825 1 Ce gxxxy
51 0.780980 1 Ce dxy 24 0.774344 1 Ce py
83 -0.554452 1 Ce fxxy 88 -0.556012 1 Ce fyyy
90 -0.556014 1 Ce fyzz 27 0.534125 1 Ce py
Vector 110 Occ=0.000000D+00 E= 5.124264D+00
MO Center= 1.8D+00, 2.6D-09, 6.1D-10, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.584858 2 N s 127 -2.296612 2 N px
92 -2.160675 1 Ce fxxx 20 2.140120 1 Ce px
102 -1.833182 1 Ce gxxxx 9 1.499666 1 Ce s
82 -1.470358 1 Ce fxxx 134 -1.202885 2 N dxx
56 -1.112461 1 Ce dxx 143 -1.106325 2 N dyy
Vector 111 Occ=0.000000D+00 E= 6.126430D+00
MO Center= -3.0D-02, 2.0D-07, 2.3D-08, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.596105 1 Ce fyzz 70 -2.306002 1 Ce fyzz
90 -2.247043 1 Ce fyzz 78 -1.196368 1 Ce fyyy
68 0.767282 1 Ce fyyy 88 0.747927 1 Ce fyyy
100 0.694771 1 Ce fyzz 98 -0.230635 1 Ce fyyy
Vector 112 Occ=0.000000D+00 E= 6.126430D+00
MO Center= -3.0D-02, -2.5D-07, -2.1D-08, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.596104 1 Ce fyyz 69 -2.306002 1 Ce fyyz
89 -2.247043 1 Ce fyyz 81 -1.196369 1 Ce fzzz
71 0.767282 1 Ce fzzz 91 0.747926 1 Ce fzzz
99 0.694771 1 Ce fyyz 101 -0.230635 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 6.151612D+00
MO Center= -2.9D-02, -7.4D-07, 2.8D-08, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.938864 1 Ce fxyy 77 -2.938865 1 Ce fxzz
65 -1.882546 1 Ce fxyy 67 1.882546 1 Ce fxzz
85 -1.845174 1 Ce fxyy 87 1.845173 1 Ce fxzz
95 0.591503 1 Ce fxyy 97 -0.591503 1 Ce fxzz
Vector 114 Occ=0.000000D+00 E= 6.152026D+00
MO Center= -2.9D-02, 9.2D-07, -3.4D-08, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.877601 1 Ce fxyz 66 -3.765265 1 Ce fxyz
86 -3.690173 1 Ce fxyz 96 1.182942 1 Ce fxyz
Vector 115 Occ=0.000000D+00 E= 6.204213D+00
MO Center= -2.8D-02, -1.2D-06, -5.4D-08, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.710411 1 Ce fxxz 84 -2.542151 1 Ce fxxz
64 -2.379434 1 Ce fxxz 81 -0.971188 1 Ce fzzz
79 -0.962745 1 Ce fyyz 94 0.730061 1 Ce fxxz
71 0.595818 1 Ce fzzz 69 0.590335 1 Ce fyyz
91 0.475174 1 Ce fzzz 89 0.469922 1 Ce fyyz
Vector 116 Occ=0.000000D+00 E= 6.204213D+00
MO Center= -2.8D-02, 7.9D-07, 6.7D-08, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.710411 1 Ce fxxy 83 -2.542151 1 Ce fxxy
63 -2.379434 1 Ce fxxy 78 -0.971188 1 Ce fyyy
80 -0.962743 1 Ce fyzz 93 0.730061 1 Ce fxxy
68 0.595819 1 Ce fyyy 70 0.590334 1 Ce fyzz
88 0.475174 1 Ce fyyy 90 0.469920 1 Ce fyzz
Vector 117 Occ=0.000000D+00 E= 6.478080D+00
MO Center= 1.1D-01, 1.7D-07, -5.5D-09, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.913827 1 Ce px 85 -2.757905 1 Ce fxyy
87 -2.757905 1 Ce fxzz 75 2.261091 1 Ce fxyy
77 2.261091 1 Ce fxzz 72 -1.660108 1 Ce fxxx
65 -1.409401 1 Ce fxyy 67 -1.409401 1 Ce fxzz
26 -1.083077 1 Ce px 102 1.031002 1 Ce gxxxx
Vector 118 Occ=0.000000D+00 E= 7.147922D+00
MO Center= -5.5D-02, 1.5D-07, -1.1D-08, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.587039 1 Ce gxxyy 107 3.587039 1 Ce gxxzz
44 3.195425 1 Ce dxx 8 -3.152326 1 Ce s
114 3.040058 1 Ce gyyzz 47 2.998655 1 Ce dyy
49 2.998655 1 Ce dzz 50 -2.581166 1 Ce dxx
102 2.544968 1 Ce gxxxx 5 -2.370170 1 Ce s
Vector 119 Occ=0.000000D+00 E= 7.813945D+00
MO Center= -3.2D-02, 6.9D-07, 3.8D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.712193 1 Ce pz 25 17.879590 1 Ce pz
84 -16.089740 1 Ce fxxz 89 -16.092424 1 Ce fyyz
91 -16.092410 1 Ce fzzz 19 -12.199608 1 Ce pz
28 7.863224 1 Ce pz 74 -6.657247 1 Ce fxxz
79 -6.647623 1 Ce fyyz 81 -6.647638 1 Ce fzzz
Vector 120 Occ=0.000000D+00 E= 7.813945D+00
MO Center= -3.2D-02, -7.8D-07, -3.0D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.712193 1 Ce py 24 17.879590 1 Ce py
83 -16.089740 1 Ce fxxy 88 -16.092410 1 Ce fyyy
90 -16.092424 1 Ce fyzz 18 -12.199607 1 Ce py
27 7.863224 1 Ce py 73 -6.657247 1 Ce fxxy
78 -6.647638 1 Ce fyyy 80 -6.647623 1 Ce fyzz
Vector 121 Occ=0.000000D+00 E= 7.962537D+00
MO Center= 2.5D-02, -1.8D-08, 5.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.033554 1 Ce px 23 18.258316 1 Ce px
82 -17.209908 1 Ce fxxx 85 -17.221682 1 Ce fxyy
87 -17.221682 1 Ce fxzz 26 13.810055 1 Ce px
17 -12.716713 1 Ce px 95 -8.477183 1 Ce fxyy
97 -8.477183 1 Ce fxzz 92 -7.910065 1 Ce fxxx
Vector 122 Occ=0.000000D+00 E= 1.025013D+01
MO Center= -3.1D-02, 3.5D-07, -1.3D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.372608 1 Ce dyy 55 -4.372609 1 Ce dzz
47 -3.708420 1 Ce dyy 49 3.708421 1 Ce dzz
41 3.538312 1 Ce dyy 43 -3.538313 1 Ce dzz
105 -2.432631 1 Ce gxxyy 107 2.432631 1 Ce gxxzz
112 -2.425920 1 Ce gyyyy 116 2.425921 1 Ce gzzzz
Vector 123 Occ=0.000000D+00 E= 1.025015D+01
MO Center= -3.1D-02, -3.6D-07, 1.3D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.745230 1 Ce dyz 48 -7.416848 1 Ce dyz
42 7.076627 1 Ce dyz 106 -4.865267 1 Ce gxxyz
113 -4.851851 1 Ce gyyyz 115 -4.851851 1 Ce gyzzz
36 -3.491668 1 Ce dyz 60 0.414464 1 Ce dyz
Vector 124 Occ=0.000000D+00 E= 1.032989D+01
MO Center= -2.6D-02, -4.9D-07, -9.7D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 9.145719 1 Ce dxz 46 -7.587480 1 Ce dxz
40 7.135501 1 Ce dxz 104 -5.314677 1 Ce gxxxz
109 -5.108268 1 Ce gxyyz 111 -5.108268 1 Ce gxzzz
34 -3.500395 1 Ce dxz 58 0.539150 1 Ce dxz
94 -0.239555 1 Ce fxxz 28 0.201717 1 Ce pz
Vector 125 Occ=0.000000D+00 E= 1.032989D+01
MO Center= -2.6D-02, 4.4D-07, 1.1D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.145719 1 Ce dxy 45 -7.587480 1 Ce dxy
39 7.135501 1 Ce dxy 103 -5.314677 1 Ce gxxxy
108 -5.108268 1 Ce gxyyy 110 -5.108268 1 Ce gxyzz
33 -3.500395 1 Ce dxy 57 0.539150 1 Ce dxy
93 -0.239555 1 Ce fxxy 27 0.201718 1 Ce py
Vector 126 Occ=0.000000D+00 E= 1.049368D+01
MO Center= -1.6D-02, -1.0D-08, 2.4D-10, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.899261 1 Ce dxx 44 -4.906429 1 Ce dxx
38 4.272678 1 Ce dxx 102 -3.894270 1 Ce gxxxx
114 3.073426 1 Ce gyyzz 53 -2.902091 1 Ce dyy
55 -2.902089 1 Ce dzz 32 -2.098849 1 Ce dxx
47 2.068223 1 Ce dyy 49 2.068222 1 Ce dzz
Vector 127 Occ=0.000000D+00 E= 1.257498D+01
MO Center= 1.9D+00, 5.6D-10, -1.2D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.212272 2 N s 126 5.273939 2 N s
134 -3.200126 2 N dxx 137 -3.210376 2 N dyy
139 -3.210376 2 N dzz 143 -2.333603 2 N dyy
145 -2.333603 2 N dzz 140 -2.291108 2 N dxx
118 -1.857934 2 N s 130 -1.175642 2 N s
Vector 128 Occ=0.000000D+00 E= 1.672833D+01
MO Center= -3.0D-02, -9.3D-09, -3.2D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.585005 1 Ce pz 74 -16.250990 1 Ce fxxz
79 -16.253082 1 Ce fyyz 81 -16.253086 1 Ce fzzz
25 12.432207 1 Ce pz 84 -12.355420 1 Ce fxxz
89 -12.350910 1 Ce fyyz 91 -12.350906 1 Ce fzzz
19 9.908274 1 Ce pz 16 8.605109 1 Ce pz
Vector 129 Occ=0.000000D+00 E= 1.672833D+01
MO Center= -3.0D-02, 7.7D-09, 2.1D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.585005 1 Ce py 73 -16.250990 1 Ce fxxy
78 -16.253086 1 Ce fyyy 80 -16.253082 1 Ce fyzz
24 12.432207 1 Ce py 83 -12.355420 1 Ce fxxy
88 -12.350905 1 Ce fyyy 90 -12.350910 1 Ce fyzz
18 9.908274 1 Ce py 15 8.605109 1 Ce py
Vector 130 Occ=0.000000D+00 E= 1.687423D+01
MO Center= -3.2D-02, -3.9D-09, 1.1D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.295002 1 Ce px 72 -16.526332 1 Ce fxxx
75 -16.522160 1 Ce fxyy 77 -16.522160 1 Ce fxzz
82 -13.311338 1 Ce fxxx 85 -13.304774 1 Ce fxyy
87 -13.304774 1 Ce fxzz 23 12.885743 1 Ce px
17 9.501655 1 Ce px 26 8.844038 1 Ce px
Vector 131 Occ=0.000000D+00 E= 2.442369D+01
MO Center= -2.6D-02, 2.2D-09, 3.6D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.939229 1 Ce s 4 -24.686429 1 Ce s
32 -12.846309 1 Ce dxx 35 -12.814070 1 Ce dyy
37 -12.814070 1 Ce dzz 3 12.287136 1 Ce s
2 -4.670874 1 Ce s 6 4.467294 1 Ce s
7 2.813620 1 Ce s 44 -2.310472 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 4.921747D+01
MO Center= 1.9D+00, -5.0D-11, 3.5D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.744783 2 N s 122 5.340010 2 N s
118 -4.313093 2 N s 117 2.609149 2 N s
137 -2.450779 2 N dyy 139 -2.450779 2 N dzz
134 -2.434506 2 N dxx 140 -2.361769 2 N dxx
143 -2.343491 2 N dyy 145 -2.343491 2 N dzz
Vector 133 Occ=0.000000D+00 E= 6.281519D+01
MO Center= -3.1D-02, 9.2D-10, 2.2D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.826005 1 Ce pz 16 7.763152 1 Ce pz
19 7.670256 1 Ce pz 74 -7.232820 1 Ce fxxz
79 -7.233531 1 Ce fyyz 81 -7.233532 1 Ce fzzz
25 4.567636 1 Ce pz 84 -4.507606 1 Ce fxxz
89 -4.505766 1 Ce fyyz 91 -4.505765 1 Ce fzzz
Vector 134 Occ=0.000000D+00 E= 6.281519D+01
MO Center= -3.1D-02, -2.1D-10, 1.2D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 8.826005 1 Ce py 15 7.763152 1 Ce py
18 7.670256 1 Ce py 73 -7.232820 1 Ce fxxy
78 -7.233532 1 Ce fyyy 80 -7.233531 1 Ce fyzz
24 4.567636 1 Ce py 83 -4.507606 1 Ce fxxy
88 -4.505765 1 Ce fyyy 90 -4.505766 1 Ce fyzz
Vector 135 Occ=0.000000D+00 E= 6.290807D+01
MO Center= -3.0D-02, -5.8D-11, -1.2D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.138294 1 Ce px 14 7.837029 1 Ce px
17 7.571766 1 Ce px 72 -7.381625 1 Ce fxxx
75 -7.380836 1 Ce fxyy 77 -7.380836 1 Ce fxzz
82 -4.893083 1 Ce fxxx 85 -4.889589 1 Ce fxyy
87 -4.889589 1 Ce fxzz 23 4.738881 1 Ce px
Vector 136 Occ=0.000000D+00 E= 8.696861D+01
MO Center= -3.0D-02, -5.1D-10, -1.7D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.366563 1 Ce s 4 -34.059791 1 Ce s
3 24.294288 1 Ce s 32 -12.997337 1 Ce dxx
35 -12.985587 1 Ce dyy 37 -12.985587 1 Ce dzz
2 -11.009467 1 Ce s 6 3.110033 1 Ce s
7 2.748503 1 Ce s 8 -2.088131 1 Ce s
Vector 137 Occ=0.000000D+00 E= 1.344815D+02
MO Center= -3.0D-02, 8.1D-10, 1.1D-10, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 11.046155 1 Ce s 5 9.703581 1 Ce s
4 -9.337690 1 Ce s 2 -6.696844 1 Ce s
32 -2.924991 1 Ce dxx 35 -2.922976 1 Ce dyy
37 -2.922976 1 Ce dzz 1 1.210882 1 Ce s
8 -0.790889 1 Ce s 7 0.492069 1 Ce s
Vector 138 Occ=0.000000D+00 E= 1.669196D+02
MO Center= -3.1D-02, -4.4D-09, -3.8D-10, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.682442 1 Ce py 63 25.813388 1 Ce fxxy
68 25.813252 1 Ce fyyy 70 25.813252 1 Ce fyzz
18 -21.783703 1 Ce py 73 15.329182 1 Ce fxxy
78 15.329684 1 Ce fyyy 80 15.329683 1 Ce fyzz
21 -10.409100 1 Ce py 83 4.026311 1 Ce fxxy
Vector 139 Occ=0.000000D+00 E= 1.669196D+02
MO Center= -3.1D-02, -2.6D-11, 4.2D-10, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.682442 1 Ce pz 64 25.813388 1 Ce fxxz
69 25.813252 1 Ce fyyz 71 25.813252 1 Ce fzzz
19 -21.783703 1 Ce pz 74 15.329182 1 Ce fxxz
79 15.329683 1 Ce fyyz 81 15.329684 1 Ce fzzz
22 -10.409100 1 Ce pz 84 4.026311 1 Ce fxxz
Vector 140 Occ=0.000000D+00 E= 1.669985D+02
MO Center= -3.1D-02, 4.2D-09, -1.5D-10, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.757842 1 Ce px 62 25.917615 1 Ce fxxx
65 25.917694 1 Ce fxyy 67 25.917694 1 Ce fxzz
17 -21.816739 1 Ce px 72 15.476043 1 Ce fxxx
75 15.475989 1 Ce fxyy 77 15.475989 1 Ce fxzz
20 -10.627217 1 Ce px 82 4.263576 1 Ce fxxx
Vector 141 Occ=0.000000D+00 E= 2.549492D+02
MO Center= -3.0D-02, -4.5D-10, -7.1D-11, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.362170 1 Ce s 3 22.864547 1 Ce s
4 -21.785458 1 Ce s 2 -12.527147 1 Ce s
32 -7.290822 1 Ce dxx 35 -7.284725 1 Ce dyy
37 -7.284725 1 Ce dzz 8 -1.643923 1 Ce s
7 1.331544 1 Ce s 50 0.956415 1 Ce dxx
Vector 142 Occ=0.000000D+00 E= 4.641919D+02
MO Center= -3.0D-02, -2.6D-11, 3.0D-11, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.800958 1 Ce s 5 19.102583 1 Ce s
4 -18.220687 1 Ce s 2 -17.900600 1 Ce s
32 -5.710696 1 Ce dxx 35 -5.705951 1 Ce dyy
37 -5.705951 1 Ce dzz 1 1.917600 1 Ce s
8 -1.628873 1 Ce s 50 0.879599 1 Ce dxx
Line search:
step= 1.00 grad=-1.7D-02 hess= 1.9D-04 energy= -529.377277 mode=restrict
new step= 4.00 predicted energy= -529.425368
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 0.04088534 0.00000000 0.00000000
2 N 7.0000 1.85883328 0.00000000 0.00000000
Atomic Mass
-----------
Ce 139.905300
N 14.003070
Effective nuclear repulsion energy (a.u.) 118.1804818624
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
29.0700000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.73D-08 1.43D-06 8.82D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -529.4142662952 8.35D-01 3.85D-01 499.1
2 -529.4190579373 3.66D-01 1.44D-01 501.4
3 -529.4213366939 8.28D-02 1.70D-02 504.7
4 -529.4218433909 4.23D-03 2.53D-03 511.0
5 -529.4218746043 1.34D-03 3.83D-04 520.4
6 -529.4218747010 2.46D-05 1.01D-05 527.9
Total DFT energy = -529.421874701038
One electron energy = -999.444237787146
Coulomb energy = 436.730639194554
Exchange-Corr. energy = -27.836111554531
Nuclear repulsion energy = 61.127835446085
Numeric. integr. density = 36.000007446266
Total iterative time = 30.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.453132D+01
MO Center= 1.9D+00, 2.3D-11, -3.2D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559065 2 N s 118 0.459959 2 N s
Vector 2 Occ=2.000000D+00 E=-1.143964D+01
MO Center= 4.4D-02, 8.5D-10, 1.5D-09, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.081400 1 Ce s 4 1.013815 1 Ce s
3 -0.582123 1 Ce s 2 0.207973 1 Ce s
6 -0.204085 1 Ce s
Vector 3 Occ=2.000000D+00 E=-8.386130D+00
MO Center= 4.2D-02, -2.1D-09, -3.3D-09, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.464065 1 Ce pz 15 0.444415 1 Ce py
13 0.230702 1 Ce pz 12 0.220934 1 Ce py
Vector 4 Occ=2.000000D+00 E=-8.386130D+00
MO Center= 4.2D-02, -2.9D-10, 1.4D-09, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.464065 1 Ce py 16 -0.444415 1 Ce pz
12 0.230702 1 Ce py 13 -0.220934 1 Ce pz
Vector 5 Occ=2.000000D+00 E=-8.339707D+00
MO Center= 3.9D-02, 6.7D-10, 9.6D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.641348 1 Ce px 11 0.318983 1 Ce px
Vector 6 Occ=2.000000D+00 E=-4.547232D+00
MO Center= 4.1D-02, 2.2D-09, -6.9D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.490135 1 Ce dyy 37 -0.490135 1 Ce dzz
41 0.340720 1 Ce dyy 43 -0.340720 1 Ce dzz
Vector 7 Occ=2.000000D+00 E=-4.547231D+00
MO Center= 4.1D-02, -2.4D-09, 4.2D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.980270 1 Ce dyz 42 0.681440 1 Ce dyz
48 0.248104 1 Ce dyz
Vector 8 Occ=2.000000D+00 E=-4.521194D+00
MO Center= 4.0D-02, 8.5D-11, 1.6D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.705776 1 Ce dxz 33 0.679501 1 Ce dxy
40 0.491214 1 Ce dxz 39 0.472927 1 Ce dxy
46 0.178702 1 Ce dxz 45 0.172049 1 Ce dxy
Vector 9 Occ=2.000000D+00 E=-4.521194D+00
MO Center= 4.0D-02, 6.2D-11, -1.6D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.705776 1 Ce dxy 34 -0.679501 1 Ce dxz
39 0.491214 1 Ce dxy 40 -0.472927 1 Ce dxz
45 0.178702 1 Ce dxy 46 -0.172049 1 Ce dxz
Vector 10 Occ=2.000000D+00 E=-4.510816D+00
MO Center= 3.9D-02, 1.0D-09, -1.2D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564968 1 Ce dxx 38 0.393195 1 Ce dxx
35 -0.283350 1 Ce dyy 37 -0.283350 1 Ce dzz
41 -0.196507 1 Ce dyy 43 -0.196507 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.828923D+00
MO Center= 1.2D-02, 1.6D-08, 2.6D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.752373 1 Ce s 4 -0.554707 1 Ce s
8 -0.349031 1 Ce s 3 0.284608 1 Ce s
47 -0.202847 1 Ce dyy 49 -0.202847 1 Ce dzz
44 -0.188324 1 Ce dxx 53 -0.153132 1 Ce dyy
55 -0.153132 1 Ce dzz
Vector 12 Occ=2.000000D+00 E=-1.169365D+00
MO Center= 3.8D-01, 6.9D-09, 1.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.497046 1 Ce px 20 0.400166 1 Ce px
14 0.343010 1 Ce px 122 0.218175 2 N s
Vector 13 Occ=2.000000D+00 E=-1.119039D+00
MO Center= 1.5D-02, 7.1D-09, 1.0D-07, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.437719 1 Ce pz 24 0.412475 1 Ce py
22 0.360461 1 Ce pz 21 0.339673 1 Ce py
16 0.291330 1 Ce pz 15 0.274529 1 Ce py
Vector 14 Occ=2.000000D+00 E=-1.119039D+00
MO Center= 1.5D-02, 4.6D-09, -1.1D-07, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.437719 1 Ce py 25 -0.412475 1 Ce pz
21 0.360461 1 Ce py 22 -0.339673 1 Ce pz
15 0.291330 1 Ce py 16 -0.274529 1 Ce pz
Vector 15 Occ=2.000000D+00 E=-7.819558D-01
MO Center= 1.4D+00, -5.3D-09, 4.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.527083 2 N s 126 0.404843 2 N s
23 -0.320359 1 Ce px 20 -0.234171 1 Ce px
14 -0.186230 1 Ce px 118 -0.176719 2 N s
50 0.161508 1 Ce dxx
Vector 16 Occ=2.000000D+00 E=-4.528984D-01
MO Center= 1.3D+00, 2.2D-07, 9.5D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.367906 1 Ce dxz 51 0.348592 1 Ce dxy
64 0.279231 1 Ce fxxz 63 0.264573 1 Ce fxxy
125 0.237216 2 N pz 124 0.224763 2 N py
58 0.211399 1 Ce dxz 129 0.203989 2 N pz
57 0.200301 1 Ce dxy 74 0.194253 1 Ce fxxz
Vector 17 Occ=2.000000D+00 E=-4.528984D-01
MO Center= 1.3D+00, 2.1D-07, -9.5D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.367906 1 Ce dxy 52 -0.348592 1 Ce dxz
63 0.279231 1 Ce fxxy 64 -0.264573 1 Ce fxxz
124 0.237216 2 N py 125 -0.224763 2 N pz
57 0.211399 1 Ce dxy 128 0.203989 2 N py
58 -0.200301 1 Ce dxz 73 0.194253 1 Ce fxxy
Vector 18 Occ=2.000000D+00 E=-4.374181D-01
MO Center= 1.2D+00, -5.8D-07, 4.2D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.390577 1 Ce fxyy 67 0.390577 1 Ce fxzz
50 -0.340532 1 Ce dxx 123 0.321788 2 N px
62 -0.263463 1 Ce fxxx 75 0.261899 1 Ce fxyy
77 0.261899 1 Ce fxzz 127 0.254892 2 N px
85 0.233569 1 Ce fxyy 87 0.233569 1 Ce fxzz
Vector 19 Occ=0.000000D+00 E=-3.105640D-01
MO Center= 3.7D-02, -2.8D-09, -1.3D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.271728 1 Ce fyzz 80 0.873907 1 Ce fyzz
90 0.726368 1 Ce fyzz 68 -0.423001 1 Ce fyyy
100 0.362120 1 Ce fyzz 78 -0.290693 1 Ce fyyy
88 -0.241591 1 Ce fyyy
Vector 20 Occ=0.000000D+00 E=-3.105640D-01
MO Center= 3.7D-02, 2.5D-07, 1.1D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.271728 1 Ce fyyz 79 0.873907 1 Ce fyyz
89 0.726368 1 Ce fyyz 71 -0.423001 1 Ce fzzz
99 0.362120 1 Ce fyyz 81 -0.290693 1 Ce fzzz
91 -0.241591 1 Ce fzzz
Vector 21 Occ=0.000000D+00 E=-3.044210D-01
MO Center= -1.8D-01, 8.1D-07, -1.4D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.646530 1 Ce fxyy 67 0.646530 1 Ce fxzz
75 0.435584 1 Ce fxyy 77 0.435584 1 Ce fxzz
62 -0.432376 1 Ce fxxx 50 0.351888 1 Ce dxx
85 0.342871 1 Ce fxyy 87 0.342871 1 Ce fxzz
56 0.299886 1 Ce dxx 72 -0.300478 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-3.013295D-01
MO Center= -1.2D-01, 6.4D-06, -2.4D-07, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.939649 1 Ce fxyy 67 -0.939649 1 Ce fxzz
75 0.646352 1 Ce fxyy 77 -0.646352 1 Ce fxzz
85 0.544288 1 Ce fxyy 87 -0.544288 1 Ce fxzz
95 0.312002 1 Ce fxyy 97 -0.312002 1 Ce fxzz
53 -0.225567 1 Ce dyy 55 0.225567 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-3.012442D-01
MO Center= -1.2D-01, -7.4D-06, 2.7D-07, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.878390 1 Ce fxyz 76 1.292280 1 Ce fxyz
86 1.088258 1 Ce fxyz 96 0.624115 1 Ce fxyz
54 -0.451905 1 Ce dyz 60 -0.309976 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.963460D-01
MO Center= -2.0D-01, 4.2D-07, 6.1D-06, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.833607 1 Ce fxxz 63 0.775675 1 Ce fxxy
74 0.571158 1 Ce fxxz 73 0.531465 1 Ce fxxy
84 0.485477 1 Ce fxxz 83 0.451738 1 Ce fxxy
52 -0.376865 1 Ce dxz 51 -0.350675 1 Ce dxy
58 -0.296655 1 Ce dxz 57 -0.276038 1 Ce dxy
Vector 25 Occ=0.000000D+00 E=-2.963460D-01
MO Center= -2.0D-01, -8.8D-08, -6.1D-06, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.833607 1 Ce fxxy 64 -0.775675 1 Ce fxxz
73 0.571158 1 Ce fxxy 74 -0.531465 1 Ce fxxz
83 0.485477 1 Ce fxxy 84 -0.451738 1 Ce fxxz
51 -0.376865 1 Ce dxy 52 0.350675 1 Ce dxz
57 -0.296655 1 Ce dxy 58 0.276038 1 Ce dxz
Vector 26 Occ=0.000000D+00 E=-2.650975D-01
MO Center= -6.2D-01, 1.2D-07, 6.6D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.716096 1 Ce s 26 -0.602909 1 Ce px
23 0.262353 1 Ce px 5 0.236260 1 Ce s
92 0.208175 1 Ce fxxx 95 0.205769 1 Ce fxyy
97 0.205769 1 Ce fxzz 8 -0.195244 1 Ce s
4 -0.174222 1 Ce s 50 -0.172103 1 Ce dxx
Vector 27 Occ=0.000000D+00 E=-2.512300D-01
MO Center= 1.6D-01, 3.0D-07, -1.2D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.476685 1 Ce dyy 55 -0.476685 1 Ce dzz
65 0.430119 1 Ce fxyy 67 -0.430119 1 Ce fxzz
59 0.413177 1 Ce dyy 61 -0.413177 1 Ce dzz
75 0.296670 1 Ce fxyy 77 -0.296670 1 Ce fxzz
85 0.230230 1 Ce fxyy 87 -0.230230 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.512107D-01
MO Center= 1.6D-01, -3.0D-07, 1.1D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.953005 1 Ce dyz 66 0.861655 1 Ce fxyz
60 0.826126 1 Ce dyz 76 0.594406 1 Ce fxyz
86 0.461359 1 Ce fxyz 36 -0.273201 1 Ce dyz
48 0.204455 1 Ce dyz 42 -0.179251 1 Ce dyz
Vector 29 Occ=0.000000D+00 E=-1.826477D-01
MO Center= -2.2D-01, -1.0D-07, 2.5D-07, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.873432 1 Ce pz 27 0.818915 1 Ce py
58 -0.436219 1 Ce dxz 25 -0.424951 1 Ce pz
31 0.424470 1 Ce pz 57 -0.408992 1 Ce dxy
24 -0.398427 1 Ce py 30 0.397976 1 Ce py
94 -0.336672 1 Ce fxxz 99 -0.323519 1 Ce fyyz
Vector 30 Occ=0.000000D+00 E=-1.826477D-01
MO Center= -2.2D-01, -1.3D-07, -2.6D-07, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.873432 1 Ce py 28 -0.818915 1 Ce pz
57 -0.436219 1 Ce dxy 24 -0.424951 1 Ce py
30 0.424470 1 Ce py 58 0.408992 1 Ce dxz
25 0.398427 1 Ce pz 31 -0.397976 1 Ce pz
93 -0.336672 1 Ce fxxy 98 -0.323470 1 Ce fyyy
Vector 31 Occ=0.000000D+00 E=-1.385313D-01
MO Center= -5.9D-01, 6.1D-08, -2.3D-09, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.306733 1 Ce s 29 1.145598 1 Ce px
130 -0.947796 2 N s 26 0.816779 1 Ce px
126 0.499209 2 N s 23 -0.452601 1 Ce px
56 -0.414286 1 Ce dxx 92 -0.384145 1 Ce fxxx
95 -0.345588 1 Ce fxyy 97 -0.345588 1 Ce fxzz
Vector 32 Occ=0.000000D+00 E=-9.980859D-02
MO Center= 5.2D-01, -7.0D-09, -3.7D-07, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.652186 1 Ce pz 58 0.624804 1 Ce dxz
30 0.605186 1 Ce py 57 0.579776 1 Ce dxy
52 0.526411 1 Ce dxz 51 0.488475 1 Ce dxy
64 0.317780 1 Ce fxxz 63 0.294878 1 Ce fxxy
133 -0.275249 2 N pz 129 -0.256963 2 N pz
Vector 33 Occ=0.000000D+00 E=-9.980859D-02
MO Center= 5.2D-01, 1.3D-08, 3.8D-07, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.652186 1 Ce py 57 0.624804 1 Ce dxy
31 -0.605186 1 Ce pz 58 -0.579776 1 Ce dxz
51 0.526411 1 Ce dxy 52 -0.488475 1 Ce dxz
63 0.317780 1 Ce fxxy 64 -0.294878 1 Ce fxxz
132 -0.275249 2 N py 128 -0.256963 2 N py
Vector 34 Occ=0.000000D+00 E=-7.753406D-02
MO Center= 3.3D-01, 4.9D-08, -3.3D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.054941 1 Ce s 10 -2.607290 1 Ce s
56 -0.527795 1 Ce dxx 59 -0.436694 1 Ce dyy
61 -0.436694 1 Ce dzz 8 -0.336742 1 Ce s
130 -0.307934 2 N s 50 -0.274945 1 Ce dxx
131 0.257951 2 N px 126 0.250389 2 N s
Vector 35 Occ=0.000000D+00 E=-3.077202D-02
MO Center= 2.8D-01, 4.7D-08, 3.9D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.937768 1 Ce s 130 -3.245930 2 N s
26 1.761031 1 Ce px 29 1.687267 1 Ce px
131 1.489935 2 N px 56 1.288484 1 Ce dxx
126 -1.275203 2 N s 10 -0.843604 1 Ce s
95 -0.485472 1 Ce fxyy 97 -0.485472 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 2.691232D-02
MO Center= 1.9D+00, 6.6D-08, 9.3D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.249888 1 Ce pz 27 1.201157 1 Ce py
133 -1.206581 2 N pz 132 -1.159538 2 N py
94 -0.589418 1 Ce fxxz 93 -0.566438 1 Ce fxxy
99 -0.523807 1 Ce fyyz 101 -0.523804 1 Ce fzzz
98 -0.503382 1 Ce fyyy 100 -0.503385 1 Ce fyzz
Vector 37 Occ=0.000000D+00 E= 2.691232D-02
MO Center= 1.9D+00, 6.9D-08, -9.1D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.249888 1 Ce py 28 -1.201157 1 Ce pz
132 -1.206581 2 N py 133 1.159538 2 N pz
93 -0.589418 1 Ce fxxy 94 0.566438 1 Ce fxxz
98 -0.523804 1 Ce fyyy 100 -0.523807 1 Ce fyzz
99 0.503385 1 Ce fyyz 101 0.503382 1 Ce fzzz
Vector 38 Occ=0.000000D+00 E= 4.642168D-02
MO Center= -2.1D-03, -1.4D-06, -1.5D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.924440 1 Ce pz 27 6.424919 1 Ce py
94 -2.868795 1 Ce fxxz 99 -2.772022 1 Ce fyyz
101 -2.772043 1 Ce fzzz 93 -2.661843 1 Ce fxxy
98 -2.572071 1 Ce fyyy 100 -2.572052 1 Ce fyzz
25 -1.884197 1 Ce pz 24 -1.748273 1 Ce py
Vector 39 Occ=0.000000D+00 E= 4.642168D-02
MO Center= -2.1D-03, -1.9D-06, 1.7D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.924440 1 Ce py 28 -6.424919 1 Ce pz
93 -2.868795 1 Ce fxxy 98 -2.772043 1 Ce fyyy
100 -2.772022 1 Ce fyzz 94 2.661843 1 Ce fxxz
99 2.572052 1 Ce fyyz 101 2.572071 1 Ce fzzz
24 -1.884197 1 Ce py 25 1.748273 1 Ce pz
Vector 40 Occ=0.000000D+00 E= 4.686930D-02
MO Center= 7.7D-01, 3.1D-06, -1.6D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.558007 2 N s 9 -4.044678 1 Ce s
126 -3.392094 2 N s 29 -2.049521 1 Ce px
131 -1.382784 2 N px 26 -0.697539 1 Ce px
122 0.598312 2 N s 140 0.477350 2 N dxx
143 0.465082 2 N dyy 145 0.465082 2 N dzz
Vector 41 Occ=0.000000D+00 E= 6.201944D-02
MO Center= 1.4D+00, -6.2D-08, -6.1D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.121188 1 Ce s 59 -3.757684 1 Ce dyy
61 -3.757684 1 Ce dzz 56 -2.756985 1 Ce dxx
10 -2.404023 1 Ce s 131 -1.463491 2 N px
8 -1.173993 1 Ce s 126 -1.097681 2 N s
53 -0.866223 1 Ce dyy 55 -0.866223 1 Ce dzz
Vector 42 Occ=0.000000D+00 E= 8.625171D-02
MO Center= 5.8D-01, 6.3D-09, -7.8D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.835789 1 Ce s 26 6.724504 1 Ce px
130 -3.149929 2 N s 56 -3.114831 1 Ce dxx
10 -2.902737 1 Ce s 92 -2.821872 1 Ce fxxx
95 -2.680460 1 Ce fxyy 97 -2.680460 1 Ce fxzz
131 2.567039 2 N px 23 -2.210720 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.416922D-01
MO Center= 2.5D-02, -9.9D-08, 2.6D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.124608 1 Ce dyz 113 -0.961495 1 Ce gyyyz
115 -0.961495 1 Ce gyzzz 106 -0.914113 1 Ce gxxyz
48 -0.604850 1 Ce dyz 54 -0.389638 1 Ce dyz
42 0.297294 1 Ce dyz 36 0.260584 1 Ce dyz
Vector 44 Occ=0.000000D+00 E= 1.416925D-01
MO Center= 2.5D-02, 5.6D-08, -3.0D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.062310 1 Ce dyy 61 -1.062310 1 Ce dzz
112 -0.480764 1 Ce gyyyy 116 0.480764 1 Ce gzzzz
105 -0.457065 1 Ce gxxyy 107 0.457065 1 Ce gxxzz
47 -0.302431 1 Ce dyy 49 0.302431 1 Ce dzz
53 -0.194795 1 Ce dyy 55 0.194795 1 Ce dzz
Vector 45 Occ=0.000000D+00 E= 2.148156D-01
MO Center= 2.9D-01, -1.7D-08, -2.9D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.149687 1 Ce dxz 57 2.074505 1 Ce dxy
28 1.176990 1 Ce pz 27 1.135827 1 Ce py
133 -0.938710 2 N pz 132 -0.905880 2 N py
109 -0.768293 1 Ce gxyyz 111 -0.768294 1 Ce gxzzz
108 -0.741424 1 Ce gxyyy 110 -0.741423 1 Ce gxyzz
Vector 46 Occ=0.000000D+00 E= 2.148156D-01
MO Center= 2.9D-01, -1.8D-08, 2.8D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.149687 1 Ce dxy 58 -2.074505 1 Ce dxz
27 1.176990 1 Ce py 28 -1.135827 1 Ce pz
132 -0.938710 2 N py 133 0.905880 2 N pz
108 -0.768294 1 Ce gxyyy 110 -0.768293 1 Ce gxyzz
109 0.741423 1 Ce gxyyz 111 0.741424 1 Ce gxzzz
Vector 47 Occ=0.000000D+00 E= 2.453146D-01
MO Center= -4.6D-02, 5.0D-09, -1.3D-09, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.831579 1 Ce px 130 -9.279019 2 N s
9 4.937931 1 Ce s 23 -4.814821 1 Ce px
95 -4.803632 1 Ce fxyy 97 -4.803632 1 Ce fxzz
56 4.722560 1 Ce dxx 126 -4.357665 2 N s
92 -3.635112 1 Ce fxxx 131 3.162737 2 N px
Vector 48 Occ=0.000000D+00 E= 2.691023D-01
MO Center= 1.2D+00, 4.9D-08, -1.1D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.516505 1 Ce px 130 -7.615446 2 N s
92 -7.384629 1 Ce fxxx 95 -6.425449 1 Ce fxyy
97 -6.425449 1 Ce fxzz 23 -5.146464 1 Ce px
56 3.462292 1 Ce dxx 131 3.279141 2 N px
59 2.430072 1 Ce dyy 61 2.430072 1 Ce dzz
Vector 49 Occ=0.000000D+00 E= 3.385784D-01
MO Center= 1.2D-01, -7.4D-08, 2.8D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.915687 1 Ce fxyy 97 -1.915687 1 Ce fxzz
65 -0.477293 1 Ce fxyy 67 0.477293 1 Ce fxzz
85 -0.276893 1 Ce fxyy 87 0.276893 1 Ce fxzz
75 -0.229300 1 Ce fxyy 77 0.229300 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.386011D-01
MO Center= 1.2D-01, 9.7D-08, -3.3D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.831367 1 Ce fxyz 66 -0.954646 1 Ce fxyz
86 -0.553952 1 Ce fxyz 76 -0.458745 1 Ce fxyz
106 -0.274001 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.462386D-01
MO Center= 1.2D-02, 2.4D-11, -1.7D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.047347 1 Ce fyzz 99 -1.289224 1 Ce fyyz
98 -0.682241 1 Ce fyyy 70 -0.492531 1 Ce fyzz
101 0.429610 1 Ce fzzz 69 0.310149 1 Ce fyyz
90 -0.278281 1 Ce fyzz 80 -0.234516 1 Ce fyzz
110 -0.179400 1 Ce gxyzz 89 0.175235 1 Ce fyyz
Vector 52 Occ=0.000000D+00 E= 3.462386D-01
MO Center= 1.2D-02, 1.7D-09, 1.6D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.047347 1 Ce fyyz 100 1.289224 1 Ce fyzz
101 -0.682241 1 Ce fzzz 69 -0.492531 1 Ce fyyz
98 -0.429610 1 Ce fyyy 70 -0.310149 1 Ce fyzz
89 -0.278281 1 Ce fyyz 79 -0.234516 1 Ce fyyz
109 -0.179400 1 Ce gxyyz 90 -0.175235 1 Ce fyzz
Vector 53 Occ=0.000000D+00 E= 4.726003D-01
MO Center= 1.4D-01, -1.9D-08, -5.6D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.130254 1 Ce fxxz 93 2.010595 1 Ce fxxy
58 0.990491 1 Ce dxz 57 0.934854 1 Ce dxy
99 -0.644695 1 Ce fyyz 101 -0.644843 1 Ce fzzz
28 0.615646 1 Ce pz 98 -0.608622 1 Ce fyyy
100 -0.608482 1 Ce fyzz 27 0.581064 1 Ce py
Vector 54 Occ=0.000000D+00 E= 4.726003D-01
MO Center= 1.4D-01, -1.9D-08, 5.7D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.130254 1 Ce fxxy 94 -2.010595 1 Ce fxxz
57 0.990491 1 Ce dxy 58 -0.934854 1 Ce dxz
98 -0.644843 1 Ce fyyy 100 -0.644695 1 Ce fyzz
27 0.615646 1 Ce py 99 0.608482 1 Ce fyyz
101 0.608622 1 Ce fzzz 28 -0.581064 1 Ce pz
Vector 55 Occ=0.000000D+00 E= 5.009285D-01
MO Center= -3.5D-01, 8.6D-08, 1.4D-08, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.151792 1 Ce s 56 -5.648172 1 Ce dxx
126 5.154459 2 N s 59 -3.921872 1 Ce dyy
61 -3.921872 1 Ce dzz 92 -3.421140 1 Ce fxxx
127 -2.376814 2 N px 8 -1.897437 1 Ce s
10 -1.878780 1 Ce s 50 -1.243979 1 Ce dxx
Vector 56 Occ=0.000000D+00 E= 5.381608D-01
MO Center= 1.5D-01, -4.9D-08, 1.4D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 13.053162 1 Ce pz 27 12.209634 1 Ce py
99 -6.870536 1 Ce fyyz 101 -6.870548 1 Ce fzzz
94 -6.781015 1 Ce fxxz 98 -6.426556 1 Ce fyyy
100 -6.426545 1 Ce fyzz 93 -6.342809 1 Ce fxxy
25 -1.683994 1 Ce pz 24 -1.575170 1 Ce py
Vector 57 Occ=0.000000D+00 E= 5.381608D-01
MO Center= 1.5D-01, -4.7D-08, -2.7D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 13.053162 1 Ce py 28 -12.209634 1 Ce pz
98 -6.870548 1 Ce fyyy 100 -6.870536 1 Ce fyzz
93 -6.781015 1 Ce fxxy 99 6.426545 1 Ce fyyz
101 6.426556 1 Ce fzzz 94 6.342809 1 Ce fxxz
24 -1.683994 1 Ce py 25 1.575170 1 Ce pz
Vector 58 Occ=0.000000D+00 E= 5.737809D-01
MO Center= 1.6D+00, 5.8D-08, -5.3D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.649874 2 N s 130 -5.651209 2 N s
9 4.733034 1 Ce s 122 -3.699202 2 N s
140 -1.982699 2 N dxx 143 -1.862002 2 N dyy
145 -1.862002 2 N dzz 26 1.370677 1 Ce px
29 1.152741 1 Ce px 95 -1.036046 1 Ce fxyy
Vector 59 Occ=0.000000D+00 E= 6.429498D-01
MO Center= 1.6D+00, 1.2D-08, 2.0D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.658350 1 Ce px 95 -7.731163 1 Ce fxyy
97 -7.731163 1 Ce fxzz 92 -7.546235 1 Ce fxxx
23 -5.229217 1 Ce px 127 -3.030978 2 N px
130 -2.685262 2 N s 9 2.555909 1 Ce s
126 2.509433 2 N s 131 2.062753 2 N px
Vector 60 Occ=0.000000D+00 E= 6.919099D-01
MO Center= 1.9D+00, -2.1D-08, -1.6D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.187365 1 Ce pz 27 2.035967 1 Ce py
129 -1.527183 2 N pz 128 -1.421480 2 N py
99 -1.134303 1 Ce fyyz 101 -1.134307 1 Ce fzzz
98 -1.055797 1 Ce fyyy 100 -1.055793 1 Ce fyzz
133 0.696751 2 N pz 132 0.648526 2 N py
Vector 61 Occ=0.000000D+00 E= 6.919099D-01
MO Center= 1.9D+00, -2.5D-08, 1.6D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.187365 1 Ce py 28 -2.035967 1 Ce pz
128 -1.527183 2 N py 129 1.421480 2 N pz
98 -1.134307 1 Ce fyyy 100 -1.134303 1 Ce fyzz
99 1.055793 1 Ce fyyz 101 1.055797 1 Ce fzzz
132 0.696751 2 N py 133 -0.648526 2 N pz
Vector 62 Occ=0.000000D+00 E= 7.535426D-01
MO Center= 2.6D-01, 8.1D-09, 1.4D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 33.195522 1 Ce px 95 -14.047274 1 Ce fxyy
97 -14.047274 1 Ce fxzz 126 -11.539875 2 N s
92 -9.646528 1 Ce fxxx 130 -9.060943 2 N s
23 -8.004640 1 Ce px 56 6.836028 1 Ce dxx
127 4.438386 2 N px 9 2.836858 1 Ce s
Vector 63 Occ=0.000000D+00 E= 7.916690D-01
MO Center= 4.7D-01, -1.8D-08, 5.8D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.392186 1 Ce px 92 -9.583154 1 Ce fxxx
95 -8.353287 1 Ce fxyy 97 -8.353287 1 Ce fxzz
130 -4.296137 2 N s 23 -2.653956 1 Ce px
85 -1.806662 1 Ce fxyy 87 -1.806662 1 Ce fxzz
131 1.616897 2 N px 126 1.549151 2 N s
Vector 64 Occ=0.000000D+00 E= 8.875403D-01
MO Center= 1.0D+00, 3.0D-08, -1.4D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.890191 1 Ce gxxyy 107 -1.890191 1 Ce gxxzz
143 0.645021 2 N dyy 145 -0.645021 2 N dzz
95 -0.541151 1 Ce fxyy 97 0.541151 1 Ce fxzz
53 -0.236848 1 Ce dyy 55 0.236848 1 Ce dzz
Vector 65 Occ=0.000000D+00 E= 8.875406D-01
MO Center= 1.0D+00, -4.4D-08, 1.4D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.780396 1 Ce gxxyz 144 1.290042 2 N dyz
96 -1.082331 1 Ce fxyz 54 -0.473715 1 Ce dyz
60 -0.286184 1 Ce dyz 113 -0.196567 1 Ce gyyyz
115 -0.196567 1 Ce gyzzz
Vector 66 Occ=0.000000D+00 E= 1.097574D+00
MO Center= 4.1D-02, -4.2D-08, 2.6D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Ce gyyyz 115 -2.958040 1 Ce gyzzz
Vector 67 Occ=0.000000D+00 E= 1.097582D+00
MO Center= 4.1D-02, -4.2D-08, 2.4D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.362828 1 Ce gyyzz 112 -0.776613 1 Ce gyyyy
116 -0.776613 1 Ce gzzzz 8 -0.326952 1 Ce s
7 -0.170996 1 Ce s
Vector 68 Occ=0.000000D+00 E= 1.105013D+00
MO Center= 7.2D-02, 2.0D-08, -4.3D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.264849 1 Ce gxyzz 108 -2.088253 1 Ce gxyyy
109 -0.261912 1 Ce gxyyz
Vector 69 Occ=0.000000D+00 E= 1.105013D+00
MO Center= 7.2D-02, 2.0D-08, -4.3D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.264849 1 Ce gxyyz 111 -2.088253 1 Ce gxzzz
110 0.261912 1 Ce gxyzz
Vector 70 Occ=0.000000D+00 E= 1.137293D+00
MO Center= 8.3D-01, -3.1D-09, -4.0D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.851398 1 Ce gxxxz 103 1.745591 1 Ce gxxxy
94 -1.046040 1 Ce fxxz 93 -0.986259 1 Ce fxxy
52 -0.890694 1 Ce dxz 142 -0.864219 2 N dxz
51 -0.839791 1 Ce dxy 141 -0.814829 2 N dxy
28 0.620041 1 Ce pz 27 0.584606 1 Ce py
Vector 71 Occ=0.000000D+00 E= 1.137293D+00
MO Center= 8.3D-01, -1.4D-09, 4.0D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.851398 1 Ce gxxxy 104 -1.745591 1 Ce gxxxz
93 -1.046040 1 Ce fxxy 94 0.986259 1 Ce fxxz
51 -0.890694 1 Ce dxy 141 -0.864219 2 N dxy
52 0.839791 1 Ce dxz 142 0.814829 2 N dxz
27 0.620041 1 Ce py 28 -0.584606 1 Ce pz
Vector 72 Occ=0.000000D+00 E= 1.152085D+00
MO Center= 3.6D-02, -3.0D-08, 5.3D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.252048 1 Ce dyy 55 -3.252048 1 Ce dzz
112 -2.812161 1 Ce gyyyy 116 2.812161 1 Ce gzzzz
105 -2.194087 1 Ce gxxyy 107 2.194087 1 Ce gxxzz
59 0.700159 1 Ce dyy 61 -0.700159 1 Ce dzz
47 -0.494314 1 Ce dyy 49 0.494314 1 Ce dzz
Vector 73 Occ=0.000000D+00 E= 1.152092D+00
MO Center= 3.6D-02, 1.2D-08, -1.1D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 6.504089 1 Ce dyz 113 -5.624312 1 Ce gyyyz
115 -5.624312 1 Ce gyzzz 106 -4.388265 1 Ce gxxyz
60 1.400323 1 Ce dyz 48 -0.988622 1 Ce dyz
36 -0.570428 1 Ce dyz 42 0.180714 1 Ce dyz
Vector 74 Occ=0.000000D+00 E= 1.214147D+00
MO Center= 1.0D-01, -5.9D-09, -1.0D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.440244 1 Ce dxz 109 -4.458265 1 Ce gxyyz
111 -4.458289 1 Ce gxzzz 51 4.258452 1 Ce dxy
108 -4.275759 1 Ce gxyyy 110 -4.275736 1 Ce gxyzz
104 -2.885429 1 Ce gxxxz 103 -2.767294 1 Ce gxxxy
58 1.442427 1 Ce dxz 57 1.383372 1 Ce dxy
Vector 75 Occ=0.000000D+00 E= 1.214147D+00
MO Center= 1.0D-01, -4.5D-09, 1.0D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.440244 1 Ce dxy 108 -4.458289 1 Ce gxyyy
110 -4.458265 1 Ce gxyzz 52 -4.258452 1 Ce dxz
109 4.275736 1 Ce gxyyz 111 4.275759 1 Ce gxzzz
103 -2.885429 1 Ce gxxxy 104 2.767294 1 Ce gxxxz
57 1.442427 1 Ce dxy 58 -1.383372 1 Ce dxz
Vector 76 Occ=0.000000D+00 E= 1.273236D+00
MO Center= 2.8D-01, -1.7D-09, -2.1D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.531026 1 Ce gxxyy 107 3.531026 1 Ce gxxzz
114 -2.947052 1 Ce gyyzz 126 -2.934991 2 N s
9 -2.917765 1 Ce s 50 -2.422353 1 Ce dxx
23 2.238785 1 Ce px 130 2.237895 2 N s
53 1.682289 1 Ce dyy 55 1.682289 1 Ce dzz
Vector 77 Occ=0.000000D+00 E= 1.331891D+00
MO Center= 8.1D-01, 2.6D-08, -1.2D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.473228 1 Ce gxxyy 107 -3.473228 1 Ce gxxzz
143 -0.716549 2 N dyy 145 0.716549 2 N dzz
95 0.574558 1 Ce fxyy 97 -0.574558 1 Ce fxzz
53 -0.468781 1 Ce dyy 55 0.468781 1 Ce dzz
Vector 78 Occ=0.000000D+00 E= 1.331894D+00
MO Center= 8.1D-01, -3.9D-08, 1.2D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 6.946394 1 Ce gxxyz 144 -1.433101 2 N dyz
96 1.149168 1 Ce fxyz 54 -0.937468 1 Ce dyz
113 -0.195716 1 Ce gyyyz 115 -0.195716 1 Ce gyzzz
66 -0.180568 1 Ce fxyz 48 0.158309 1 Ce dyz
Vector 79 Occ=0.000000D+00 E= 1.552179D+00
MO Center= 5.6D-01, 7.1D-09, -5.2D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.090116 2 N s 92 -6.611891 1 Ce fxxx
127 -5.436430 2 N px 9 4.764301 1 Ce s
56 -3.892173 1 Ce dxx 102 -3.724532 1 Ce gxxxx
95 -1.835455 1 Ce fxyy 97 -1.835455 1 Ce fxzz
26 1.824923 1 Ce px 85 -1.801618 1 Ce fxyy
Vector 80 Occ=0.000000D+00 E= 1.608202D+00
MO Center= 2.5D-02, 4.7D-09, 3.4D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 11.837402 1 Ce pz 27 11.137412 1 Ce py
94 -7.887047 1 Ce fxxz 25 7.393074 1 Ce pz
93 -7.420657 1 Ce fxxy 99 -7.429119 1 Ce fyyz
101 -7.429104 1 Ce fzzz 24 6.955894 1 Ce py
98 -6.989793 1 Ce fyyy 100 -6.989807 1 Ce fyzz
Vector 81 Occ=0.000000D+00 E= 1.608202D+00
MO Center= 2.5D-02, -2.1D-09, -2.8D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 11.837402 1 Ce py 28 -11.137412 1 Ce pz
93 -7.887047 1 Ce fxxy 24 7.393074 1 Ce py
94 7.420657 1 Ce fxxz 98 -7.429104 1 Ce fyyy
100 -7.429119 1 Ce fyzz 25 -6.955894 1 Ce pz
99 6.989807 1 Ce fyyz 101 6.989793 1 Ce fzzz
Vector 82 Occ=0.000000D+00 E= 1.752907D+00
MO Center= 5.5D-01, 2.1D-08, 2.5D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 4.583763 1 Ce gxxxz 103 4.275197 1 Ce gxxxy
94 2.143031 1 Ce fxxz 84 -2.096868 1 Ce fxxz
93 1.998768 1 Ce fxxy 83 -1.955712 1 Ce fxxy
28 1.888011 1 Ce pz 142 1.812423 2 N dxz
27 1.760915 1 Ce py 52 -1.724708 1 Ce dxz
Vector 83 Occ=0.000000D+00 E= 1.752907D+00
MO Center= 5.5D-01, 2.7D-09, -2.5D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.583763 1 Ce gxxxy 104 -4.275197 1 Ce gxxxz
93 2.143031 1 Ce fxxy 83 -2.096868 1 Ce fxxy
94 -1.998768 1 Ce fxxz 84 1.955712 1 Ce fxxz
27 1.888011 1 Ce py 141 1.812423 2 N dxy
28 -1.760916 1 Ce pz 51 -1.724708 1 Ce dxy
Vector 84 Occ=0.000000D+00 E= 1.779157D+00
MO Center= 4.2D-02, -5.2D-09, 6.6D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.318875 1 Ce fyzz 89 -1.989727 1 Ce fyyz
100 -1.142902 1 Ce fyzz 99 0.980676 1 Ce fyyz
70 -0.784208 1 Ce fyzz 88 -0.772478 1 Ce fyyy
69 0.672895 1 Ce fyyz 80 -0.667585 1 Ce fyzz
91 0.662830 1 Ce fzzz 79 0.572826 1 Ce fyyz
Vector 85 Occ=0.000000D+00 E= 1.779157D+00
MO Center= 4.2D-02, -6.7D-09, -6.6D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.318875 1 Ce fyyz 90 1.989727 1 Ce fyzz
99 -1.142902 1 Ce fyyz 100 -0.980676 1 Ce fyzz
69 -0.784208 1 Ce fyyz 91 -0.772478 1 Ce fzzz
70 -0.672895 1 Ce fyzz 79 -0.667585 1 Ce fyyz
88 -0.662830 1 Ce fyyy 80 -0.572826 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.795473D+00
MO Center= 7.1D-01, 1.0D-08, -2.1D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 11.038587 1 Ce px 92 -7.155756 1 Ce fxxx
126 -6.112414 2 N s 95 -4.727792 1 Ce fxyy
97 -4.727792 1 Ce fxzz 102 -3.230771 1 Ce gxxxx
50 2.910744 1 Ce dxx 122 2.892631 2 N s
143 2.256218 2 N dyy 145 2.256218 2 N dzz
Vector 87 Occ=0.000000D+00 E= 1.803576D+00
MO Center= 4.0D-02, 3.0D-07, -1.1D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.504891 1 Ce fxyy 87 -2.504891 1 Ce fxzz
95 -1.316647 1 Ce fxyy 97 1.316647 1 Ce fxzz
65 -0.838627 1 Ce fxyy 67 0.838627 1 Ce fxzz
75 -0.718561 1 Ce fxyy 77 0.718561 1 Ce fxzz
105 -0.227036 1 Ce gxxyy 107 0.227036 1 Ce gxxzz
Vector 88 Occ=0.000000D+00 E= 1.803642D+00
MO Center= 4.0D-02, -3.2D-07, 1.1D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.009838 1 Ce fxyz 96 -2.633235 1 Ce fxyz
66 -1.677244 1 Ce fxyz 76 -1.437373 1 Ce fxyz
106 -0.453987 1 Ce gxxyz 144 0.228673 2 N dyz
Vector 89 Occ=0.000000D+00 E= 1.804605D+00
MO Center= 5.0D-01, -6.9D-10, 3.2D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 32.170022 1 Ce px 95 -17.339064 1 Ce fxyy
97 -17.339064 1 Ce fxzz 92 -13.218288 1 Ce fxxx
82 -7.245553 1 Ce fxxx 130 -6.769749 2 N s
23 5.910805 1 Ce px 85 -5.827596 1 Ce fxyy
87 -5.827596 1 Ce fxzz 56 4.139162 1 Ce dxx
Vector 90 Occ=0.000000D+00 E= 1.915120D+00
MO Center= 6.0D-01, -7.6D-09, 6.7D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.314027 1 Ce gxxxz 103 2.198262 1 Ce gxxxy
84 1.780016 1 Ce fxxz 83 1.690966 1 Ce fxxy
142 1.182276 2 N dxz 141 1.123129 2 N dxy
52 -0.874756 1 Ce dxz 51 -0.830994 1 Ce dxy
89 -0.686487 1 Ce fyyz 91 -0.686915 1 Ce fzzz
Vector 91 Occ=0.000000D+00 E= 1.915120D+00
MO Center= 6.0D-01, -7.2D-09, -2.3D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.314027 1 Ce gxxxy 104 -2.198262 1 Ce gxxxz
83 1.780016 1 Ce fxxy 84 -1.690966 1 Ce fxxz
141 1.182276 2 N dxy 142 -1.123129 2 N dxz
51 -0.874756 1 Ce dxy 52 0.830994 1 Ce dxz
88 -0.686915 1 Ce fyyy 90 -0.686487 1 Ce fyzz
Vector 92 Occ=0.000000D+00 E= 2.018544D+00
MO Center= 1.3D+00, -2.5D-09, -5.5D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.358576 2 N s 26 -5.772088 1 Ce px
9 3.256127 1 Ce s 95 2.951584 1 Ce fxyy
97 2.951584 1 Ce fxzz 23 -2.931662 1 Ce px
143 -2.639591 2 N dyy 145 -2.639591 2 N dzz
85 2.068517 1 Ce fxyy 87 2.068517 1 Ce fxzz
Vector 93 Occ=0.000000D+00 E= 2.197037D+00
MO Center= 1.2D+00, 9.2D-10, -2.0D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.716239 1 Ce px 85 -3.931504 1 Ce fxyy
87 -3.931504 1 Ce fxzz 26 3.573938 1 Ce px
140 -2.515524 2 N dxx 127 2.407797 2 N px
92 -1.650673 1 Ce fxxx 130 -1.557230 2 N s
50 1.506866 1 Ce dxx 95 -1.503710 1 Ce fxyy
Vector 94 Occ=0.000000D+00 E= 2.357308D+00
MO Center= 1.4D-01, -1.5D-10, 5.8D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.001954 1 Ce px 126 -8.129201 2 N s
102 5.420280 1 Ce gxxxx 95 -4.091154 1 Ce fxyy
97 -4.091154 1 Ce fxzz 105 4.034134 1 Ce gxxyy
107 4.034134 1 Ce gxxzz 8 -3.567212 1 Ce s
127 3.565204 2 N px 114 3.083445 1 Ce gyyzz
Vector 95 Occ=0.000000D+00 E= 3.584706D+00
MO Center= 4.2D-02, -2.3D-07, 9.4D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.244773 1 Ce dyy 55 -6.244773 1 Ce dzz
105 -3.749822 1 Ce gxxyy 107 3.749822 1 Ce gxxzz
112 -3.723610 1 Ce gyyyy 116 3.723610 1 Ce gzzzz
47 -3.283456 1 Ce dyy 49 3.283456 1 Ce dzz
41 0.876624 1 Ce dyy 43 -0.876624 1 Ce dzz
Vector 96 Occ=0.000000D+00 E= 3.584712D+00
MO Center= 4.2D-02, 2.5D-07, -8.0D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.489547 1 Ce dyz 106 -7.499644 1 Ce gxxyz
113 -7.447225 1 Ce gyyyz 115 -7.447225 1 Ce gyzzz
48 -6.566909 1 Ce dyz 42 1.753242 1 Ce dyz
60 0.795785 1 Ce dyz 36 0.612300 1 Ce dyz
Vector 97 Occ=0.000000D+00 E= 3.647667D+00
MO Center= 5.8D-01, 2.6D-07, 4.8D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.778855 1 Ce px 23 11.928648 1 Ce px
82 -9.703937 1 Ce fxxx 85 -9.588337 1 Ce fxyy
87 -9.588337 1 Ce fxzz 95 -7.752976 1 Ce fxyy
97 -7.752976 1 Ce fxzz 50 -5.868210 1 Ce dxx
92 -5.806407 1 Ce fxxx 20 5.470967 1 Ce px
Vector 98 Occ=0.000000D+00 E= 3.651988D+00
MO Center= 5.8D-02, -1.5D-07, -8.5D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 9.017217 1 Ce dxz 51 8.615127 1 Ce dxy
104 -5.889596 1 Ce gxxxz 103 -5.626970 1 Ce gxxxy
109 -5.340781 1 Ce gxyyz 111 -5.340781 1 Ce gxzzz
108 -5.102629 1 Ce gxyyy 110 -5.102628 1 Ce gxyzz
46 -4.642318 1 Ce dxz 45 -4.435310 1 Ce dxy
Vector 99 Occ=0.000000D+00 E= 3.651988D+00
MO Center= 5.8D-02, -1.1D-07, 3.7D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.017217 1 Ce dxy 52 -8.615127 1 Ce dxz
103 -5.889596 1 Ce gxxxy 104 5.626970 1 Ce gxxxz
108 -5.340781 1 Ce gxyyy 110 -5.340781 1 Ce gxyzz
109 5.102628 1 Ce gxyyz 111 5.102629 1 Ce gxzzz
45 -4.642318 1 Ce dxy 46 4.435310 1 Ce dxz
Vector 100 Occ=0.000000D+00 E= 3.704591D+00
MO Center= 1.5D-01, -2.4D-08, -3.4D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.640011 1 Ce pz 24 12.887680 1 Ce py
84 -10.005451 1 Ce fxxz 89 -10.026353 1 Ce fyyz
91 -10.026350 1 Ce fzzz 83 -9.453589 1 Ce fxxy
88 -9.473335 1 Ce fyyy 90 -9.473338 1 Ce fyzz
28 8.241129 1 Ce pz 27 7.786580 1 Ce py
Vector 101 Occ=0.000000D+00 E= 3.704591D+00
MO Center= 1.5D-01, -8.3D-09, 3.3D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.640011 1 Ce py 25 -12.887680 1 Ce pz
83 -10.005451 1 Ce fxxy 88 -10.026350 1 Ce fyyy
90 -10.026353 1 Ce fyzz 84 9.453589 1 Ce fxxz
89 9.473338 1 Ce fyyz 91 9.473335 1 Ce fzzz
27 8.241129 1 Ce py 28 -7.786580 1 Ce pz
Vector 102 Occ=0.000000D+00 E= 3.798734D+00
MO Center= 1.7D+00, -1.5D-09, -8.3D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.134673 1 Ce dxz 51 2.021662 1 Ce dxy
109 -1.575021 1 Ce gxyyz 111 -1.575021 1 Ce gxzzz
108 -1.491639 1 Ce gxyyy 110 -1.491638 1 Ce gxyzz
25 -1.347628 1 Ce pz 24 -1.276284 1 Ce py
28 -1.205892 1 Ce pz 46 -1.158197 1 Ce dxz
Vector 103 Occ=0.000000D+00 E= 3.798734D+00
MO Center= 1.7D+00, -1.3D-09, 8.2D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.134673 1 Ce dxy 52 -2.021662 1 Ce dxz
108 -1.575021 1 Ce gxyyy 110 -1.575021 1 Ce gxyzz
109 1.491638 1 Ce gxyyz 111 1.491639 1 Ce gxzzz
24 -1.347628 1 Ce py 25 1.276284 1 Ce pz
27 -1.205892 1 Ce py 45 -1.158197 1 Ce dxy
Vector 104 Occ=0.000000D+00 E= 3.900152D+00
MO Center= -2.8D-01, -3.0D-09, -4.4D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 19.717880 1 Ce px 23 14.857374 1 Ce px
85 -12.486572 1 Ce fxyy 87 -12.486572 1 Ce fxzz
82 -12.215466 1 Ce fxxx 92 -11.481665 1 Ce fxxx
95 -11.366301 1 Ce fxyy 97 -11.366301 1 Ce fxzz
20 5.809817 1 Ce px 50 5.795845 1 Ce dxx
Vector 105 Occ=0.000000D+00 E= 4.648568D+00
MO Center= 1.4D+00, 1.0D-09, -3.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.662690 1 Ce px 23 3.283638 1 Ce px
126 -2.627620 2 N s 123 2.576804 2 N px
95 -2.291908 1 Ce fxyy 97 -2.291908 1 Ce fxzz
102 2.108359 1 Ce gxxxx 20 -1.990182 1 Ce px
140 -1.835116 2 N dxx 127 1.779347 2 N px
Vector 106 Occ=0.000000D+00 E= 4.711571D+00
MO Center= 1.9D+00, -9.0D-10, 9.6D-12, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.985132 2 N dyy 139 -0.985132 2 N dzz
143 -0.527749 2 N dyy 145 0.527749 2 N dzz
105 0.358998 1 Ce gxxyy 107 -0.358998 1 Ce gxxzz
95 0.251986 1 Ce fxyy 97 -0.251986 1 Ce fxzz
Vector 107 Occ=0.000000D+00 E= 4.711572D+00
MO Center= 1.9D+00, -9.4D-10, 1.1D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.970265 2 N dyz 144 -1.055499 2 N dyz
106 0.717993 1 Ce gxxyz 96 0.503980 1 Ce fxyz
Vector 108 Occ=0.000000D+00 E= 4.943366D+00
MO Center= 1.9D+00, 3.1D-11, -7.6D-10, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.523883 1 Ce gxxxz 136 -1.509825 2 N dxz
103 1.385592 1 Ce gxxxy 135 -1.372809 2 N dxy
142 1.331947 2 N dxz 94 1.318235 1 Ce fxxz
141 1.211073 2 N dxy 93 1.198605 1 Ce fxxy
52 -1.049380 1 Ce dxz 51 -0.954149 1 Ce dxy
Vector 109 Occ=0.000000D+00 E= 4.943366D+00
MO Center= 1.9D+00, -2.2D-11, 7.7D-10, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.523883 1 Ce gxxxy 135 -1.509825 2 N dxy
104 -1.385592 1 Ce gxxxz 136 1.372809 2 N dxz
141 1.331947 2 N dxy 93 1.318235 1 Ce fxxy
142 -1.211073 2 N dxz 94 -1.198605 1 Ce fxxz
51 -1.049380 1 Ce dxy 52 0.954149 1 Ce dxz
Vector 110 Occ=0.000000D+00 E= 5.197826D+00
MO Center= 1.6D+00, 1.4D-09, -4.0D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.460438 2 N s 127 -2.569462 2 N px
23 -2.441392 1 Ce px 102 -2.165389 1 Ce gxxxx
26 -1.610652 1 Ce px 9 1.577739 1 Ce s
53 -1.509413 1 Ce dyy 55 -1.509413 1 Ce dzz
105 -1.432543 1 Ce gxxyy 107 -1.432543 1 Ce gxxzz
Vector 111 Occ=0.000000D+00 E= 6.135173D+00
MO Center= 4.1D-02, -1.1D-11, 6.0D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.827200 1 Ce fyzz 79 -2.224644 1 Ce fyyz
70 -1.812251 1 Ce fyzz 90 -1.766580 1 Ce fyzz
69 1.426009 1 Ce fyyz 89 1.390072 1 Ce fyyz
78 -0.941345 1 Ce fyyy 81 0.740718 1 Ce fzzz
68 0.603470 1 Ce fyyy 88 0.588366 1 Ce fyyy
Vector 112 Occ=0.000000D+00 E= 6.135173D+00
MO Center= 4.1D-02, -2.4D-09, -5.9D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.827201 1 Ce fyyz 80 2.224644 1 Ce fyzz
69 -1.812251 1 Ce fyyz 89 -1.766580 1 Ce fyyz
70 -1.426009 1 Ce fyzz 90 -1.390072 1 Ce fyzz
81 -0.941345 1 Ce fzzz 78 -0.740718 1 Ce fyyy
71 0.603470 1 Ce fzzz 91 0.588366 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 6.157898D+00
MO Center= 4.2D-02, -7.7D-09, 1.5D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.938270 1 Ce fxyy 77 -2.938270 1 Ce fxzz
65 -1.882321 1 Ce fxyy 67 1.882321 1 Ce fxzz
85 -1.842871 1 Ce fxyy 87 1.842871 1 Ce fxzz
95 0.593069 1 Ce fxyy 97 -0.593069 1 Ce fxzz
Vector 114 Occ=0.000000D+00 E= 6.158177D+00
MO Center= 4.2D-02, 9.2D-09, -4.9D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.876453 1 Ce fxyz 66 -3.764761 1 Ce fxyz
86 -3.685623 1 Ce fxyz 96 1.186094 1 Ce fxyz
Vector 115 Occ=0.000000D+00 E= 6.227222D+00
MO Center= 5.3D-02, -5.8D-09, -2.3D-08, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.696782 1 Ce fxxz 73 2.553381 1 Ce fxxy
84 -1.831633 1 Ce fxxz 83 -1.734236 1 Ce fxxy
64 -1.724195 1 Ce fxxz 63 -1.632511 1 Ce fxxy
79 -0.703675 1 Ce fyyz 81 -0.707130 1 Ce fzzz
78 -0.669528 1 Ce fyyy 80 -0.666257 1 Ce fyzz
Vector 116 Occ=0.000000D+00 E= 6.227222D+00
MO Center= 5.3D-02, -5.7D-09, 2.3D-08, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.696782 1 Ce fxxy 74 -2.553381 1 Ce fxxz
83 -1.831633 1 Ce fxxy 84 1.734236 1 Ce fxxz
63 -1.724195 1 Ce fxxy 64 1.632511 1 Ce fxxz
78 -0.707130 1 Ce fyyy 80 -0.703675 1 Ce fyzz
79 0.666257 1 Ce fyyz 81 0.669528 1 Ce fzzz
Vector 117 Occ=0.000000D+00 E= 6.664224D+00
MO Center= 2.7D-01, 4.5D-09, -2.8D-10, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.014123 1 Ce px 85 -3.599992 1 Ce fxyy
87 -3.599992 1 Ce fxzz 75 2.119304 1 Ce fxyy
77 2.119304 1 Ce fxzz 72 -1.820274 1 Ce fxxx
65 -1.356152 1 Ce fxyy 67 -1.356152 1 Ce fxzz
102 1.279544 1 Ce gxxxx 123 1.192085 2 N px
Vector 118 Occ=0.000000D+00 E= 7.213740D+00
MO Center= -1.6D-02, -1.7D-09, -9.5D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.834353 1 Ce gxxyy 107 3.834353 1 Ce gxxzz
44 3.319828 1 Ce dxx 8 -3.151621 1 Ce s
47 3.025885 1 Ce dyy 49 3.025885 1 Ce dzz
126 -2.990939 2 N s 114 2.960931 1 Ce gyyzz
20 -2.845554 1 Ce px 102 2.692079 1 Ce gxxxx
Vector 119 Occ=0.000000D+00 E= 7.822660D+00
MO Center= 4.0D-02, 5.5D-09, 2.5D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.396996 1 Ce pz 21 16.110389 1 Ce py
25 13.121320 1 Ce pz 24 12.150924 1 Ce py
84 -11.801439 1 Ce fxxz 89 -11.811542 1 Ce fyyz
91 -11.811530 1 Ce fzzz 83 -10.928655 1 Ce fxxy
88 -10.938000 1 Ce fyyy 90 -10.938011 1 Ce fyzz
Vector 120 Occ=0.000000D+00 E= 7.822660D+00
MO Center= 4.0D-02, -3.8D-09, -1.7D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.396996 1 Ce py 22 -16.110389 1 Ce pz
24 13.121320 1 Ce py 25 -12.150924 1 Ce pz
83 -11.801439 1 Ce fxxy 88 -11.811530 1 Ce fyyy
90 -11.811542 1 Ce fyzz 84 10.928655 1 Ce fxxz
89 10.938011 1 Ce fyyz 91 10.938000 1 Ce fzzz
Vector 121 Occ=0.000000D+00 E= 8.020344D+00
MO Center= 1.5D-01, 6.1D-11, 1.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.928407 1 Ce px 23 18.021482 1 Ce px
82 -17.244164 1 Ce fxxx 85 -17.154740 1 Ce fxyy
87 -17.154740 1 Ce fxzz 26 15.123626 1 Ce px
17 -12.720259 1 Ce px 95 -8.949758 1 Ce fxyy
97 -8.949758 1 Ce fxzz 92 -8.331263 1 Ce fxxx
Vector 122 Occ=0.000000D+00 E= 1.025888D+01
MO Center= 4.1D-02, 1.5D-08, -6.2D-10, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.373452 1 Ce dyy 55 -4.373452 1 Ce dzz
47 -3.708953 1 Ce dyy 49 3.708953 1 Ce dzz
41 3.538528 1 Ce dyy 43 -3.538528 1 Ce dzz
105 -2.438134 1 Ce gxxyy 107 2.438134 1 Ce gxxzz
112 -2.425885 1 Ce gyyyy 116 2.425885 1 Ce gzzzz
Vector 123 Occ=0.000000D+00 E= 1.025889D+01
MO Center= 4.1D-02, -1.6D-08, 5.2D-10, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.746915 1 Ce dyz 48 -7.417912 1 Ce dyz
42 7.077057 1 Ce dyz 106 -4.876275 1 Ce gxxyz
113 -4.851777 1 Ce gyyyz 115 -4.851777 1 Ce gyzzz
36 -3.491487 1 Ce dyz 60 0.413952 1 Ce dyz
Vector 124 Occ=0.000000D+00 E= 1.034487D+01
MO Center= 4.7D-02, -1.8D-09, -1.0D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.980492 1 Ce dxz 51 5.971692 1 Ce dxy
46 -5.782527 1 Ce dxz 40 5.427589 1 Ce dxz
45 -4.946853 1 Ce dxy 39 4.643210 1 Ce dxy
104 -4.104014 1 Ce gxxxz 109 -3.911718 1 Ce gxyyz
111 -3.911718 1 Ce gxzzz 103 -3.510914 1 Ce gxxxy
Vector 125 Occ=0.000000D+00 E= 1.034487D+01
MO Center= 4.7D-02, 5.3D-10, 1.0D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.980492 1 Ce dxy 52 -5.971692 1 Ce dxz
45 -5.782527 1 Ce dxy 39 5.427589 1 Ce dxy
46 4.946853 1 Ce dxz 40 -4.643210 1 Ce dxz
103 -4.104014 1 Ce gxxxy 108 -3.911718 1 Ce gxyyy
110 -3.911718 1 Ce gxyzz 104 3.510914 1 Ce gxxxz
Vector 126 Occ=0.000000D+00 E= 1.056067D+01
MO Center= 6.5D-02, -4.7D-10, -1.5D-11, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 6.098305 1 Ce dxx 44 -5.091794 1 Ce dxx
38 4.323193 1 Ce dxx 102 -4.040082 1 Ce gxxxx
114 3.103044 1 Ce gyyzz 53 -2.978218 1 Ce dyy
55 -2.978218 1 Ce dzz 105 -2.284704 1 Ce gxxyy
107 -2.284704 1 Ce gxxzz 32 -2.116451 1 Ce dxx
Vector 127 Occ=0.000000D+00 E= 1.260388D+01
MO Center= 1.9D+00, 1.9D-12, -5.4D-13, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.197766 2 N s 126 5.798570 2 N s
134 -3.201352 2 N dxx 137 -3.204311 2 N dyy
139 -3.204311 2 N dzz 143 -2.365555 2 N dyy
145 -2.365555 2 N dzz 140 -2.228610 2 N dxx
118 -1.855272 2 N s 130 -1.046928 2 N s
Vector 128 Occ=0.000000D+00 E= 1.673683D+01
MO Center= 4.1D-02, -3.9D-09, -4.9D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 18.987956 1 Ce pz 21 15.622746 1 Ce py
74 -12.552223 1 Ce fxxz 79 -12.552087 1 Ce fyyz
81 -12.552089 1 Ce fzzz 73 -10.327609 1 Ce fxxy
78 -10.327499 1 Ce fyyy 80 -10.327498 1 Ce fyzz
25 9.605922 1 Ce pz 84 -9.544257 1 Ce fxxz
Vector 129 Occ=0.000000D+00 E= 1.673683D+01
MO Center= 4.1D-02, -4.4D-10, 6.7D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 18.987956 1 Ce py 22 -15.622746 1 Ce pz
73 -12.552223 1 Ce fxxy 78 -12.552089 1 Ce fyyy
80 -12.552087 1 Ce fyzz 74 10.327609 1 Ce fxxz
79 10.327498 1 Ce fyyz 81 10.327499 1 Ce fzzz
24 9.605922 1 Ce py 83 -9.544257 1 Ce fxxy
Vector 130 Occ=0.000000D+00 E= 1.691280D+01
MO Center= 3.8D-02, -2.3D-11, 4.8D-12, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.464819 1 Ce px 72 -16.581800 1 Ce fxxx
75 -16.586691 1 Ce fxyy 77 -16.586691 1 Ce fxzz
82 -13.447250 1 Ce fxxx 85 -13.446147 1 Ce fxyy
87 -13.446147 1 Ce fxzz 23 12.893817 1 Ce px
26 9.622916 1 Ce px 17 9.427590 1 Ce px
Vector 131 Occ=0.000000D+00 E= 2.448267D+01
MO Center= 4.8D-02, 5.0D-09, 5.1D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.927382 1 Ce s 4 -24.730215 1 Ce s
32 -12.886164 1 Ce dxx 35 -12.840700 1 Ce dyy
37 -12.840700 1 Ce dzz 3 12.305412 1 Ce s
2 -4.676800 1 Ce s 6 4.465777 1 Ce s
7 2.900704 1 Ce s 44 -2.457978 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 4.944037D+01
MO Center= 1.9D+00, -2.3D-12, -2.0D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.167940 2 N s 122 5.410160 2 N s
118 -4.334342 2 N s 117 2.613871 2 N s
137 -2.474369 2 N dyy 139 -2.474369 2 N dzz
134 -2.452039 2 N dxx 143 -2.372895 2 N dyy
145 -2.372895 2 N dzz 140 -2.296607 2 N dxx
Vector 133 Occ=0.000000D+00 E= 6.282047D+01
MO Center= 4.1D-02, -9.5D-11, 6.2D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -6.341786 1 Ce pz 21 6.159402 1 Ce py
16 -5.577104 1 Ce pz 19 -5.509706 1 Ce pz
15 5.416712 1 Ce py 18 5.351251 1 Ce py
74 5.197101 1 Ce fxxz 79 5.197123 1 Ce fyyz
81 5.197124 1 Ce fzzz 73 -5.047637 1 Ce fxxy
Vector 134 Occ=0.000000D+00 E= 6.282047D+01
MO Center= 4.1D-02, 3.2D-09, 3.2D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.341786 1 Ce py 22 6.159402 1 Ce pz
15 5.577104 1 Ce py 18 5.509706 1 Ce py
16 5.416712 1 Ce pz 19 5.351251 1 Ce pz
73 -5.197101 1 Ce fxxy 78 -5.197124 1 Ce fyyy
80 -5.197123 1 Ce fyzz 74 -5.047637 1 Ce fxxz
Vector 135 Occ=0.000000D+00 E= 6.292900D+01
MO Center= 4.1D-02, 2.8D-13, -2.8D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.191931 1 Ce px 14 7.851434 1 Ce px
17 7.565514 1 Ce px 72 -7.406437 1 Ce fxxx
75 -7.406963 1 Ce fxyy 77 -7.406963 1 Ce fxzz
82 -4.929902 1 Ce fxxx 85 -4.929697 1 Ce fxyy
87 -4.929697 1 Ce fxzz 23 4.718247 1 Ce px
Vector 136 Occ=0.000000D+00 E= 8.703622D+01
MO Center= 4.2D-02, -2.3D-09, -2.4D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.392424 1 Ce s 4 -34.128744 1 Ce s
3 24.326885 1 Ce s 32 -13.038832 1 Ce dxx
35 -13.022852 1 Ce dyy 37 -13.022852 1 Ce dzz
2 -11.020675 1 Ce s 6 3.113700 1 Ce s
7 2.852218 1 Ce s 8 -1.907963 1 Ce s
Vector 137 Occ=0.000000D+00 E= 1.344886D+02
MO Center= 4.1D-02, 2.0D-10, 1.8D-10, r^2= 6.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 11.059232 1 Ce s 5 9.714902 1 Ce s
4 -9.360546 1 Ce s 2 -6.702045 1 Ce s
32 -2.936546 1 Ce dxx 35 -2.933845 1 Ce dyy
37 -2.933845 1 Ce dzz 1 1.210999 1 Ce s
8 -0.740802 1 Ce s 7 0.521667 1 Ce s
Vector 138 Occ=0.000000D+00 E= 1.669243D+02
MO Center= 4.1D-02, -2.0D-10, -2.0D-10, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.009119 1 Ce pz 15 18.871203 1 Ce py
64 18.390035 1 Ce fxxz 69 18.390022 1 Ce fyyz
71 18.390022 1 Ce fzzz 63 18.256610 1 Ce fxxy
68 18.256598 1 Ce fyyy 70 18.256598 1 Ce fyzz
19 -15.518919 1 Ce pz 18 -15.406325 1 Ce py
Vector 139 Occ=0.000000D+00 E= 1.669243D+02
MO Center= 4.1D-02, -4.2D-11, 4.1D-11, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.009119 1 Ce py 16 -18.871203 1 Ce pz
63 18.390035 1 Ce fxxy 68 18.390022 1 Ce fyyy
70 18.390022 1 Ce fyzz 64 -18.256610 1 Ce fxxz
69 -18.256598 1 Ce fyyz 71 -18.256598 1 Ce fzzz
18 -15.518919 1 Ce py 19 15.406325 1 Ce pz
Vector 140 Occ=0.000000D+00 E= 1.670250D+02
MO Center= 4.1D-02, 7.8D-11, -3.7D-12, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.750908 1 Ce px 62 25.919066 1 Ce fxxx
65 25.918618 1 Ce fxyy 67 25.918618 1 Ce fxzz
17 -21.815229 1 Ce px 72 15.495614 1 Ce fxxx
75 15.496618 1 Ce fxyy 77 15.496618 1 Ce fxzz
20 -10.667153 1 Ce px 82 4.291028 1 Ce fxxx
Vector 141 Occ=0.000000D+00 E= 2.550119D+02
MO Center= 4.1D-02, -1.3D-10, -1.2D-10, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.386862 1 Ce s 3 22.894933 1 Ce s
4 -21.838454 1 Ce s 2 -12.538888 1 Ce s
32 -7.318552 1 Ce dxx 35 -7.310381 1 Ce dyy
37 -7.310381 1 Ce dzz 8 -1.526948 1 Ce s
7 1.400244 1 Ce s 50 0.899459 1 Ce dxx
Vector 142 Occ=0.000000D+00 E= 4.642654D+02
MO Center= 4.1D-02, 3.7D-11, 3.9D-11, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.836081 1 Ce s 5 19.127019 1 Ce s
4 -18.270962 1 Ce s 2 -17.917213 1 Ce s
32 -5.735258 1 Ce dxx 35 -5.728925 1 Ce dyy
37 -5.728925 1 Ce dzz 1 1.917879 1 Ce s
8 -1.524719 1 Ce s 7 0.926957 1 Ce s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce 0.077262 0.000000 0.000000 -0.138657 -0.000000 -0.000000
2 N 3.512686 0.000000 0.000000 0.138657 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 1.87 |
----------------------------------------
| WALL | 0.02 | 2.21 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -529.42187470 -6.1D-02 0.13866 0.13866 0.10392 0.18000 584.3
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 1.81795 0.13866
Restricting large step in mode 1 eval= 1.4D-01 step=-1.0D+00 new=-3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.61D-08 1.43D-06 8.10D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -529.4327444282 1.33D+00 6.15D-01 534.5
2 -529.4436070299 6.10D-01 2.71D-01 537.3
3 -529.4454784995 6.75D-01 3.08D-01 540.1
4 -529.4467297889 3.93D-01 1.79D-01 542.9
5 -529.4469913876 1.11D-01 4.80D-02 545.9
6 -529.4470807737 4.51D-03 1.22D-03 550.0
7 -529.4470841090 5.46D-05 1.30D-05 559.3
Total DFT energy = -529.447084108974
One electron energy = -1011.325206275959
Coulomb energy = 442.831700076954
Exchange-Corr. energy = -27.930176964236
Nuclear repulsion energy = 66.976599054267
Numeric. integr. density = 36.000005662477
Total iterative time = 26.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.452231D+01
MO Center= 1.8D+00, 1.2D-13, -3.6D-14, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.558996 2 N s 118 0.459611 2 N s
Vector 2 Occ=2.000000D+00 E=-1.142062D+01
MO Center= 1.2D-01, -4.0D-10, -3.9D-10, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.079809 1 Ce s 4 1.013887 1 Ce s
3 -0.582164 1 Ce s 2 0.207990 1 Ce s
6 -0.204092 1 Ce s
Vector 3 Occ=2.000000D+00 E=-8.366954D+00
MO Center= 1.2D-01, 4.6D-10, 4.2D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.454313 1 Ce py 16 0.454324 1 Ce pz
12 0.225861 1 Ce py 13 0.225866 1 Ce pz
Vector 4 Occ=2.000000D+00 E=-8.366954D+00
MO Center= 1.2D-01, -1.2D-11, 3.1D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.454324 1 Ce py 16 -0.454313 1 Ce pz
12 0.225866 1 Ce py 13 -0.225861 1 Ce pz
Vector 5 Occ=2.000000D+00 E=-8.321352D+00
MO Center= 1.2D-01, -2.5D-12, -1.1D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.640918 1 Ce px 11 0.318864 1 Ce px
Vector 6 Occ=2.000000D+00 E=-4.527929D+00
MO Center= 1.2D-01, -2.9D-11, 8.1D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.980273 1 Ce dyz 42 0.681401 1 Ce dyz
48 0.248043 1 Ce dyz
Vector 7 Occ=2.000000D+00 E=-4.527929D+00
MO Center= 1.2D-01, 4.3D-11, 1.4D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.490136 1 Ce dyy 37 -0.490136 1 Ce dzz
41 0.340701 1 Ce dyy 43 -0.340701 1 Ce dzz
Vector 8 Occ=2.000000D+00 E=-4.503041D+00
MO Center= 1.2D-01, 1.7D-11, 1.1D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692525 1 Ce dxy 34 0.692555 1 Ce dxz
39 0.482116 1 Ce dxy 40 0.482136 1 Ce dxz
45 0.175504 1 Ce dxy 46 0.175512 1 Ce dxz
Vector 9 Occ=2.000000D+00 E=-4.503040D+00
MO Center= 1.2D-01, -4.0D-12, 1.9D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692555 1 Ce dxy 34 -0.692525 1 Ce dxz
39 0.482136 1 Ce dxy 40 -0.482116 1 Ce dxz
45 0.175512 1 Ce dxy 46 -0.175504 1 Ce dxz
Vector 10 Occ=2.000000D+00 E=-4.493542D+00
MO Center= 1.2D-01, 1.4D-11, -4.2D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564961 1 Ce dxx 38 0.392676 1 Ce dxx
35 -0.282970 1 Ce dyy 37 -0.282970 1 Ce dzz
41 -0.196366 1 Ce dyy 43 -0.196366 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823493D+00
MO Center= 1.3D-01, 3.9D-10, 1.8D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.746324 1 Ce s 4 -0.549748 1 Ce s
8 -0.342698 1 Ce s 3 0.282111 1 Ce s
47 -0.198078 1 Ce dyy 49 -0.198078 1 Ce dzz
44 -0.185442 1 Ce dxx 50 -0.151998 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.214362D+00
MO Center= 4.9D-01, 1.8D-10, 2.2D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.445966 1 Ce px 20 0.391281 1 Ce px
14 0.328934 1 Ce px 122 0.250468 2 N s
Vector 13 Occ=2.000000D+00 E=-1.107174D+00
MO Center= 1.1D-01, -1.5D-10, 3.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421749 1 Ce py 25 0.421775 1 Ce pz
21 0.344685 1 Ce py 22 0.344707 1 Ce pz
15 0.281192 1 Ce py 16 0.281209 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.107174D+00
MO Center= 1.1D-01, 3.2D-10, -3.4D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421775 1 Ce py 25 -0.421749 1 Ce pz
21 0.344707 1 Ce py 22 -0.344685 1 Ce pz
15 0.281209 1 Ce py 16 -0.281192 1 Ce pz
Vector 15 Occ=2.000000D+00 E=-7.521263D-01
MO Center= 1.3D+00, -2.3D-10, -1.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.508663 2 N s 126 0.414084 2 N s
23 -0.369727 1 Ce px 20 -0.245818 1 Ce px
14 -0.201359 1 Ce px 50 0.168751 1 Ce dxx
118 -0.169343 2 N s
Vector 16 Occ=2.000000D+00 E=-4.901309D-01
MO Center= 1.2D+00, 1.9D-09, 1.5D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.381798 1 Ce dxy 52 0.381912 1 Ce dxz
63 0.271219 1 Ce fxxy 64 0.271300 1 Ce fxxz
124 0.233928 2 N py 125 0.233998 2 N pz
83 0.192631 1 Ce fxxy 84 0.192688 1 Ce fxxz
73 0.189973 1 Ce fxxy 74 0.190030 1 Ce fxxz
Vector 17 Occ=2.000000D+00 E=-4.901309D-01
MO Center= 1.2D+00, 2.7D-09, -1.4D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.381912 1 Ce dxy 52 -0.381798 1 Ce dxz
63 0.271300 1 Ce fxxy 64 -0.271219 1 Ce fxxz
124 0.233998 2 N py 125 -0.233928 2 N pz
83 0.192688 1 Ce fxxy 84 -0.192631 1 Ce fxxz
73 0.190030 1 Ce fxxy 74 -0.189973 1 Ce fxxz
Vector 18 Occ=2.000000D+00 E=-4.555671D-01
MO Center= 1.1D+00, -7.2D-09, -3.6D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384679 1 Ce fxyy 67 -0.384679 1 Ce fxzz
50 0.371482 1 Ce dxx 123 -0.314250 2 N px
75 -0.263236 1 Ce fxyy 77 -0.263236 1 Ce fxzz
62 0.260020 1 Ce fxxx 127 -0.246821 2 N px
130 -0.227720 2 N s 85 -0.226097 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.921118D-01
MO Center= 1.2D-01, 2.8D-09, 4.2D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.897507 1 Ce fyyz 70 0.898167 1 Ce fyzz
79 0.616736 1 Ce fyyz 80 0.617189 1 Ce fyzz
89 0.513051 1 Ce fyyz 90 0.513428 1 Ce fyzz
68 -0.298681 1 Ce fyyy 71 -0.298462 1 Ce fzzz
99 0.262762 1 Ce fyyz 100 0.262955 1 Ce fyzz
Vector 20 Occ=0.000000D+00 E=-2.921118D-01
MO Center= 1.2D-01, 3.2D-09, -3.9D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.898167 1 Ce fyyz 70 -0.897507 1 Ce fyzz
79 0.617189 1 Ce fyyz 80 -0.616736 1 Ce fyzz
89 0.513428 1 Ce fyyz 90 -0.513051 1 Ce fyzz
68 0.298462 1 Ce fyyy 71 -0.298681 1 Ce fzzz
99 0.262955 1 Ce fyyz 100 -0.262762 1 Ce fyzz
Vector 21 Occ=0.000000D+00 E=-2.867448D-01
MO Center= -1.4D-01, 1.6D-08, 8.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.635099 1 Ce fxyy 67 0.635099 1 Ce fxzz
75 0.428174 1 Ce fxyy 77 0.428174 1 Ce fxzz
62 -0.425000 1 Ce fxxx 50 0.374097 1 Ce dxx
85 0.344518 1 Ce fxyy 87 0.344518 1 Ce fxzz
56 0.325518 1 Ce dxx 72 -0.294797 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.846204D-01
MO Center= -4.7D-02, 1.3D-07, -4.4D-09, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.931277 1 Ce fxyy 67 -0.931277 1 Ce fxzz
75 0.640630 1 Ce fxyy 77 -0.640630 1 Ce fxzz
85 0.541501 1 Ce fxyy 87 -0.541501 1 Ce fxzz
95 0.316223 1 Ce fxyy 97 -0.316223 1 Ce fxzz
53 -0.229064 1 Ce dyy 55 0.229064 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.845400D-01
MO Center= -4.7D-02, -1.5D-07, 4.5D-09, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.861558 1 Ce fxyz 76 1.280766 1 Ce fxyz
86 1.082620 1 Ce fxyz 96 0.632513 1 Ce fxyz
54 -0.458965 1 Ce dyz 60 -0.333195 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.807048D-01
MO Center= -1.3D-01, -3.2D-09, 1.2D-07, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.792395 1 Ce fxxy 64 0.792498 1 Ce fxxz
73 0.542959 1 Ce fxxy 74 0.543030 1 Ce fxxz
83 0.467200 1 Ce fxxy 84 0.467261 1 Ce fxxz
51 -0.369393 1 Ce dxy 52 -0.369441 1 Ce dxz
57 -0.310102 1 Ce dxy 58 -0.310142 1 Ce dxz
Vector 25 Occ=0.000000D+00 E=-2.807048D-01
MO Center= -1.3D-01, 7.3D-09, -1.2D-07, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.792498 1 Ce fxxy 64 -0.792395 1 Ce fxxz
73 0.543030 1 Ce fxxy 74 -0.542959 1 Ce fxxz
83 0.467261 1 Ce fxxy 84 -0.467200 1 Ce fxxz
51 -0.369441 1 Ce dxy 52 0.369393 1 Ce dxz
57 -0.310142 1 Ce dxy 58 0.310102 1 Ce dxz
Vector 26 Occ=0.000000D+00 E=-2.561729D-01
MO Center= -6.1D-01, 5.7D-09, 4.2D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.765045 1 Ce s 26 -0.549923 1 Ce px
23 0.256071 1 Ce px 5 0.233432 1 Ce s
8 -0.192714 1 Ce s 95 0.192447 1 Ce fxyy
97 0.192447 1 Ce fxzz 92 0.177802 1 Ce fxxx
4 -0.173768 1 Ce s 130 -0.163202 2 N s
Vector 27 Occ=0.000000D+00 E=-2.421006D-01
MO Center= 2.5D-01, 3.5D-09, -4.2D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.469178 1 Ce dyy 55 -0.469178 1 Ce dzz
65 0.437834 1 Ce fxyy 67 -0.437834 1 Ce fxzz
59 0.418964 1 Ce dyy 61 -0.418964 1 Ce dzz
75 0.302159 1 Ce fxyy 77 -0.302159 1 Ce fxzz
85 0.239645 1 Ce fxyy 87 -0.239645 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.420827D-01
MO Center= 2.5D-01, -3.7D-09, 2.4D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.937929 1 Ce dyz 66 0.877249 1 Ce fxyz
60 0.837631 1 Ce dyz 76 0.605494 1 Ce fxyz
86 0.480289 1 Ce fxyz 36 -0.268401 1 Ce dyz
48 0.196323 1 Ce dyz 42 -0.174968 1 Ce dyz
Vector 29 Occ=0.000000D+00 E=-1.701955D-01
MO Center= -1.9D-01, -4.4D-09, 2.5D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.875870 1 Ce py 28 0.876023 1 Ce pz
30 0.494495 1 Ce py 31 0.494581 1 Ce pz
24 -0.432964 1 Ce py 25 -0.433039 1 Ce pz
93 -0.362610 1 Ce fxxy 94 -0.362673 1 Ce fxxz
57 -0.335696 1 Ce dxy 58 -0.335755 1 Ce dxz
Vector 30 Occ=0.000000D+00 E=-1.701955D-01
MO Center= -1.9D-01, -1.5D-09, -5.1D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.876023 1 Ce py 28 -0.875870 1 Ce pz
30 0.494581 1 Ce py 31 -0.494495 1 Ce pz
24 -0.433039 1 Ce py 25 0.432964 1 Ce pz
93 -0.362673 1 Ce fxxy 94 0.362610 1 Ce fxxz
57 -0.335755 1 Ce dxy 58 0.335696 1 Ce dxz
Vector 31 Occ=0.000000D+00 E=-1.184710D-01
MO Center= -5.5D-01, -3.6D-10, -1.0D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.843431 1 Ce s 29 1.406547 1 Ce px
130 -1.371278 2 N s 26 1.004274 1 Ce px
92 -0.445495 1 Ce fxxx 23 -0.439131 1 Ce px
95 -0.411158 1 Ce fxyy 97 -0.411158 1 Ce fxzz
126 0.331659 2 N s 56 -0.263889 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.614477D-02
MO Center= 3.9D-01, 1.3D-08, 1.0D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.313509 1 Ce s 10 -2.633556 1 Ce s
56 -0.549779 1 Ce dxx 130 -0.516442 2 N s
59 -0.454543 1 Ce dyy 61 -0.454543 1 Ce dzz
8 -0.357570 1 Ce s 126 0.286258 2 N s
50 -0.279455 1 Ce dxx 131 0.265824 2 N px
Vector 33 Occ=0.000000D+00 E=-6.952207D-02
MO Center= 5.3D-01, -9.5D-09, -1.5D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.802178 1 Ce dxy 58 0.802398 1 Ce dxz
30 0.654072 1 Ce py 31 0.654251 1 Ce pz
51 0.519161 1 Ce dxy 52 0.519303 1 Ce dxz
63 0.367204 1 Ce fxxy 64 0.367305 1 Ce fxxz
27 -0.355696 1 Ce py 28 -0.355793 1 Ce pz
Vector 34 Occ=0.000000D+00 E=-6.952207D-02
MO Center= 5.3D-01, -1.5D-09, 6.6D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.802398 1 Ce dxy 58 -0.802178 1 Ce dxz
30 0.654251 1 Ce py 31 -0.654072 1 Ce pz
51 0.519303 1 Ce dxy 52 -0.519161 1 Ce dxz
63 0.367305 1 Ce fxxy 64 -0.367204 1 Ce fxxz
27 -0.355793 1 Ce py 28 0.355696 1 Ce pz
Vector 35 Occ=0.000000D+00 E=-1.641856D-02
MO Center= 9.7D-01, 1.3D-09, 9.6D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.975527 2 N s 9 3.756122 1 Ce s
26 2.709186 1 Ce px 131 2.052354 2 N px
56 1.590828 1 Ce dxx 126 -1.444907 2 N s
29 1.423137 1 Ce px 10 -0.894840 1 Ce s
95 -0.788583 1 Ce fxyy 97 -0.788583 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.936538D-02
MO Center= 1.7D+00, -9.5D-10, -4.9D-10, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.258180 2 N py 133 1.258570 2 N pz
27 -1.111790 1 Ce py 28 -1.112135 1 Ce pz
93 0.586443 1 Ce fxxy 94 0.586625 1 Ce fxxz
30 -0.558945 1 Ce py 31 -0.559118 1 Ce pz
98 0.461861 1 Ce fyyy 99 0.462013 1 Ce fyyz
Vector 37 Occ=0.000000D+00 E= 1.936538D-02
MO Center= 1.7D+00, 3.1D-10, -7.2D-10, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.258570 2 N py 133 -1.258180 2 N pz
27 -1.112135 1 Ce py 28 1.111790 1 Ce pz
93 0.586625 1 Ce fxxy 94 -0.586443 1 Ce fxxz
30 -0.559118 1 Ce py 31 0.558945 1 Ce pz
98 0.462005 1 Ce fyyy 99 -0.461870 1 Ce fyyz
Vector 38 Occ=0.000000D+00 E= 5.060331D-02
MO Center= 8.6D-01, -7.2D-09, 1.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.659421 2 N s 9 -3.602759 1 Ce s
126 -3.295252 2 N s 29 -2.094270 1 Ce px
26 -1.827195 1 Ce px 131 -1.758295 2 N px
95 0.837426 1 Ce fxyy 97 0.837426 1 Ce fxzz
122 0.618886 2 N s 10 -0.512433 1 Ce s
Vector 39 Occ=0.000000D+00 E= 5.444483D-02
MO Center= 2.6D-01, 2.4D-09, 2.7D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.889699 1 Ce py 28 6.882285 1 Ce pz
93 -2.862802 1 Ce fxxy 94 -2.859722 1 Ce fxxz
98 -2.755681 1 Ce fyyy 99 -2.752695 1 Ce fyyz
100 -2.755660 1 Ce fyzz 101 -2.752715 1 Ce fzzz
24 -1.864096 1 Ce py 25 -1.862091 1 Ce pz
Vector 40 Occ=0.000000D+00 E= 5.444483D-02
MO Center= 2.6D-01, 3.8D-09, -4.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.882285 1 Ce py 28 -6.889699 1 Ce pz
93 -2.859722 1 Ce fxxy 94 2.862802 1 Ce fxxz
98 -2.752715 1 Ce fyyy 99 2.755660 1 Ce fyyz
100 -2.752695 1 Ce fyzz 101 2.755681 1 Ce fzzz
24 -1.862091 1 Ce py 25 1.864096 1 Ce pz
Vector 41 Occ=0.000000D+00 E= 6.953870D-02
MO Center= 5.1D-01, -2.0D-09, -5.2D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.020228 1 Ce s 59 -4.205961 1 Ce dyy
61 -4.205961 1 Ce dzz 56 -2.949493 1 Ce dxx
10 -2.893908 1 Ce s 26 1.421666 1 Ce px
130 -1.401646 2 N s 8 -1.294831 1 Ce s
126 -1.286507 2 N s 127 0.896476 2 N px
Vector 42 Occ=0.000000D+00 E= 9.194502D-02
MO Center= 7.4D-01, -1.6D-10, -5.4D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.503346 1 Ce s 26 6.524955 1 Ce px
92 -3.100916 1 Ce fxxx 130 -2.929059 2 N s
56 -2.849863 1 Ce dxx 95 -2.787031 1 Ce fxyy
97 -2.787031 1 Ce fxzz 131 2.760681 2 N px
126 2.669249 2 N s 23 -2.398101 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.485510D-01
MO Center= 1.1D-01, 1.6D-09, -5.6D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060918 1 Ce dyy 61 -1.060918 1 Ce dzz
112 -0.489437 1 Ce gyyyy 116 0.489437 1 Ce gzzzz
105 -0.472259 1 Ce gxxyy 107 0.472259 1 Ce gxxzz
47 -0.304740 1 Ce dyy 49 0.304740 1 Ce dzz
53 -0.188379 1 Ce dyy 55 0.188379 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.485532D-01
MO Center= 1.1D-01, -2.3D-09, 4.4D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121831 1 Ce dyz 113 -0.978857 1 Ce gyyyz
115 -0.978857 1 Ce gyzzz 106 -0.944509 1 Ce gxxyz
48 -0.609477 1 Ce dyz 54 -0.376776 1 Ce dyz
42 0.299468 1 Ce dyz 36 0.261283 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.301501D-01
MO Center= 3.6D-01, 1.4D-09, 1.5D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.226358 1 Ce dxy 58 2.226573 1 Ce dxz
27 1.328707 1 Ce py 28 1.328835 1 Ce pz
132 -1.059818 2 N py 133 -1.059920 2 N pz
108 -0.760419 1 Ce gxyyy 109 -0.760492 1 Ce gxyyz
110 -0.760419 1 Ce gxyzz 111 -0.760492 1 Ce gxzzz
Vector 46 Occ=0.000000D+00 E= 2.301501D-01
MO Center= 3.6D-01, 8.7D-11, 4.6D-13, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.226573 1 Ce dxy 58 -2.226358 1 Ce dxz
27 1.328835 1 Ce py 28 -1.328707 1 Ce pz
132 -1.059920 2 N py 133 1.059818 2 N pz
108 -0.760492 1 Ce gxyyy 109 0.760419 1 Ce gxyyz
110 -0.760492 1 Ce gxyzz 111 0.760419 1 Ce gxzzz
Vector 47 Occ=0.000000D+00 E= 2.593158D-01
MO Center= 9.7D-01, -9.3D-10, -6.5D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.481692 1 Ce px 130 -13.850133 2 N s
95 -7.724424 1 Ce fxyy 97 -7.724424 1 Ce fxzz
92 -7.402008 1 Ce fxxx 23 -7.235987 1 Ce px
56 6.208741 1 Ce dxx 131 4.929108 2 N px
126 -4.314598 2 N s 9 3.798686 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.323194D-01
MO Center= 4.3D-01, 5.7D-10, -2.6D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.394892 1 Ce px 92 -5.053430 1 Ce fxxx
95 -3.308514 1 Ce fxyy 97 -3.308514 1 Ce fxzz
9 -3.207493 1 Ce s 130 -2.933545 2 N s
59 2.278245 1 Ce dyy 61 2.278245 1 Ce dzz
23 -2.033015 1 Ce px 131 1.465221 2 N px
Vector 49 Occ=0.000000D+00 E= 3.437798D-01
MO Center= 2.0D-01, -9.7D-10, 4.7D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909648 1 Ce fxyy 97 -1.909648 1 Ce fxzz
65 -0.484998 1 Ce fxyy 67 0.484998 1 Ce fxzz
85 -0.284998 1 Ce fxyy 87 0.284998 1 Ce fxzz
75 -0.234403 1 Ce fxyy 77 0.234403 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.438018D-01
MO Center= 2.0D-01, 1.3D-09, -1.2D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.819287 1 Ce fxyz 66 -0.970056 1 Ce fxyz
86 -0.570160 1 Ce fxyz 76 -0.468948 1 Ce fxyz
106 -0.200973 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.550743D-01
MO Center= 9.5D-02, -2.6D-11, -6.8D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.710733 1 Ce fyyz 100 -1.714317 1 Ce fyzz
98 0.571254 1 Ce fyyy 101 -0.570060 1 Ce fzzz
69 -0.413302 1 Ce fyyz 70 0.414168 1 Ce fyzz
89 -0.239490 1 Ce fyyz 90 0.239992 1 Ce fyzz
79 -0.196512 1 Ce fyyz 80 0.196924 1 Ce fyzz
Vector 52 Occ=0.000000D+00 E= 3.550743D-01
MO Center= 9.5D-02, -2.4D-11, 1.3D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.714317 1 Ce fyyz 100 1.710733 1 Ce fyzz
98 -0.570060 1 Ce fyyy 101 -0.571254 1 Ce fzzz
69 -0.414168 1 Ce fyyz 70 -0.413302 1 Ce fyzz
89 -0.239992 1 Ce fyyz 90 -0.239490 1 Ce fyzz
79 -0.196924 1 Ce fyyz 80 -0.196512 1 Ce fyzz
Vector 53 Occ=0.000000D+00 E= 4.959665D-01
MO Center= -1.5D-01, 7.2D-09, 5.3D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.156147 1 Ce s 126 6.410773 2 N s
56 -6.032776 1 Ce dxx 59 -3.966030 1 Ce dyy
61 -3.966030 1 Ce dzz 92 -3.384533 1 Ce fxxx
127 -2.802482 2 N px 8 -1.991951 1 Ce s
10 -1.933645 1 Ce s 50 -1.730860 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.020273D-01
MO Center= 1.7D-01, -3.7D-09, -3.9D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.111788 1 Ce fxxy 94 2.111849 1 Ce fxxz
27 1.234438 1 Ce py 28 1.234473 1 Ce pz
57 1.100641 1 Ce dxy 58 1.100673 1 Ce dxz
98 -0.928221 1 Ce fyyy 99 -0.928124 1 Ce fyyz
100 -0.928098 1 Ce fyzz 101 -0.928248 1 Ce fzzz
Vector 55 Occ=0.000000D+00 E= 5.020273D-01
MO Center= 1.7D-01, -7.3D-10, 9.4D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.111849 1 Ce fxxy 94 -2.111788 1 Ce fxxz
27 1.234473 1 Ce py 28 -1.234438 1 Ce pz
57 1.100673 1 Ce dxy 58 -1.100641 1 Ce dxz
98 -0.928248 1 Ce fyyy 99 0.928098 1 Ce fyyz
100 -0.928124 1 Ce fyzz 101 0.928221 1 Ce fzzz
Vector 56 Occ=0.000000D+00 E= 5.446065D-01
MO Center= 3.0D-01, -3.0D-09, -2.0D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 12.518262 1 Ce py 28 12.531661 1 Ce pz
93 -6.642038 1 Ce fxxy 94 -6.649147 1 Ce fxxz
98 -6.582640 1 Ce fyyy 99 -6.589664 1 Ce fyyz
100 -6.582619 1 Ce fyzz 101 -6.589685 1 Ce fzzz
24 -1.609905 1 Ce py 25 -1.611628 1 Ce pz
Vector 57 Occ=0.000000D+00 E= 5.446065D-01
MO Center= 3.0D-01, -5.9D-10, -3.3D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 12.531661 1 Ce py 28 -12.518262 1 Ce pz
93 -6.649147 1 Ce fxxy 94 6.642038 1 Ce fxxz
98 -6.589685 1 Ce fyyy 99 6.582619 1 Ce fyyz
100 -6.589665 1 Ce fyzz 101 6.582640 1 Ce fzzz
24 -1.611628 1 Ce py 25 1.609905 1 Ce pz
Vector 58 Occ=0.000000D+00 E= 5.730396D-01
MO Center= 1.6D+00, 1.2D-09, 1.2D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.141137 2 N s 130 -6.071496 2 N s
9 5.360856 1 Ce s 122 -3.960800 2 N s
26 2.175340 1 Ce px 140 -2.133236 2 N dxx
143 -1.972524 2 N dyy 145 -1.972524 2 N dzz
95 -1.640956 1 Ce fxyy 97 -1.640956 1 Ce fxzz
Vector 59 Occ=0.000000D+00 E= 6.498653D-01
MO Center= 1.5D+00, 9.6D-11, -1.8D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.849354 1 Ce px 95 -7.289566 1 Ce fxyy
97 -7.289566 1 Ce fxzz 92 -6.880184 1 Ce fxxx
23 -5.557028 1 Ce px 126 4.026426 2 N s
127 -3.690381 2 N px 130 -2.341865 2 N s
131 1.915169 2 N px 9 1.801140 1 Ce s
Vector 60 Occ=0.000000D+00 E= 6.608720D-01
MO Center= 1.7D+00, -6.7D-10, -4.3D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.041982 1 Ce py 28 3.042210 1 Ce pz
128 -1.605372 2 N py 129 -1.605493 2 N pz
98 -1.555853 1 Ce fyyy 99 -1.555962 1 Ce fyyz
100 -1.555845 1 Ce fyzz 101 -1.555970 1 Ce fzzz
103 0.869483 1 Ce gxxxy 104 0.869549 1 Ce gxxxz
Vector 61 Occ=0.000000D+00 E= 6.608720D-01
MO Center= 1.7D+00, -5.4D-10, 3.1D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.042210 1 Ce py 28 -3.041982 1 Ce pz
128 -1.605493 2 N py 129 1.605372 2 N pz
98 -1.555970 1 Ce fyyy 99 1.555845 1 Ce fyyz
100 -1.555962 1 Ce fyzz 101 1.555853 1 Ce fzzz
103 0.869549 1 Ce gxxxy 104 -0.869483 1 Ce gxxxz
Vector 62 Occ=0.000000D+00 E= 7.854641D-01
MO Center= 6.8D-01, -2.9D-10, -4.0D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 41.394809 1 Ce px 95 -17.147827 1 Ce fxyy
97 -17.147827 1 Ce fxzz 92 -14.618053 1 Ce fxxx
130 -12.981843 2 N s 126 -10.420694 2 N s
23 -9.530448 1 Ce px 56 7.177531 1 Ce dxx
131 3.990240 2 N px 9 3.913223 1 Ce s
Vector 63 Occ=0.000000D+00 E= 8.720676D-01
MO Center= -2.3D-02, -1.1D-10, 2.3D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.859384 2 N s 92 -4.941706 1 Ce fxxx
26 2.663058 1 Ce px 56 -1.997758 1 Ce dxx
95 -2.001633 1 Ce fxyy 97 -2.001633 1 Ce fxzz
105 -1.861503 1 Ce gxxyy 107 -1.861503 1 Ce gxxzz
127 -1.817450 2 N px 50 -1.484519 1 Ce dxx
Vector 64 Occ=0.000000D+00 E= 8.954693D-01
MO Center= 9.6D-01, -9.0D-10, 1.6D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.749450 1 Ce gxxyz 96 -1.287994 1 Ce fxyz
144 1.262728 2 N dyz 54 -0.519014 1 Ce dyz
60 -0.274738 1 Ce dyz 113 -0.208969 1 Ce gyyyz
115 -0.208969 1 Ce gyzzz
Vector 65 Occ=0.000000D+00 E= 8.954694D-01
MO Center= 9.6D-01, 6.8D-10, -3.5D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.874730 1 Ce gxxyy 107 -1.874730 1 Ce gxxzz
95 -0.643986 1 Ce fxyy 97 0.643986 1 Ce fxzz
143 0.631366 2 N dyy 145 -0.631366 2 N dzz
53 -0.259523 1 Ce dyy 55 0.259523 1 Ce dzz
Vector 66 Occ=0.000000D+00 E= 1.108359D+00
MO Center= 1.2D-01, -9.8D-10, -6.8D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Ce gyyyz 115 -2.958040 1 Ce gyzzz
Vector 67 Occ=0.000000D+00 E= 1.108367D+00
MO Center= 1.2D-01, -9.8D-10, -1.5D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.364118 1 Ce gyyzz 112 -0.775964 1 Ce gyyyy
116 -0.775964 1 Ce gzzzz 8 -0.328610 1 Ce s
7 -0.171889 1 Ce s 50 0.152416 1 Ce dxx
Vector 68 Occ=0.000000D+00 E= 1.111860D+00
MO Center= 1.5D-01, 5.4D-10, -6.9D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.456055 1 Ce gxyyz 110 -4.413002 1 Ce gxyzz
111 -1.485377 1 Ce gxzzz 108 1.471026 1 Ce gxyyy
Vector 69 Occ=0.000000D+00 E= 1.111860D+00
MO Center= 1.5D-01, 5.5D-10, -6.7D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.456055 1 Ce gxyzz 109 4.413002 1 Ce gxyyz
108 -1.485377 1 Ce gxyyy 111 -1.471026 1 Ce gxzzz
Vector 70 Occ=0.000000D+00 E= 1.162587D+00
MO Center= 1.2D-01, -7.2D-10, -6.7D-12, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 6.515390 1 Ce dyz 113 -5.634255 1 Ce gyyyz
115 -5.634255 1 Ce gyzzz 106 -4.303430 1 Ce gxxyz
60 1.392939 1 Ce dyz 48 -0.994280 1 Ce dyz
36 -0.570434 1 Ce dyz 42 0.182041 1 Ce dyz
Vector 71 Occ=0.000000D+00 E= 1.162589D+00
MO Center= 1.2D-01, 2.2D-10, -6.5D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.257687 1 Ce dyy 55 -3.257687 1 Ce dzz
112 -2.817121 1 Ce gyyyy 116 2.817121 1 Ce gzzzz
105 -2.151716 1 Ce gxxyy 107 2.151716 1 Ce gxxzz
59 0.696465 1 Ce dyy 61 -0.696465 1 Ce dzz
47 -0.497134 1 Ce dyy 49 0.497134 1 Ce dzz
Vector 72 Occ=0.000000D+00 E= 1.219369D+00
MO Center= 4.9D-01, 1.0D-11, -1.1D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.484758 1 Ce gxyyy 109 3.485511 1 Ce gxyyz
110 3.484789 1 Ce gxyzz 111 3.485480 1 Ce gxzzz
51 -2.398421 1 Ce dxy 52 -2.398918 1 Ce dxz
27 -1.041804 1 Ce py 28 -1.042020 1 Ce pz
103 0.804726 1 Ce gxxxy 104 0.804893 1 Ce gxxxz
Vector 73 Occ=0.000000D+00 E= 1.219369D+00
MO Center= 4.9D-01, -9.1D-11, 1.1D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.485480 1 Ce gxyyy 109 -3.484788 1 Ce gxyyz
110 3.485511 1 Ce gxyzz 111 -3.484758 1 Ce gxzzz
51 -2.398918 1 Ce dxy 52 2.398421 1 Ce dxz
27 -1.042020 1 Ce py 28 1.041804 1 Ce pz
103 0.804893 1 Ce gxxxy 104 -0.804726 1 Ce gxxxz
Vector 74 Occ=0.000000D+00 E= 1.238625D+00
MO Center= 6.1D-01, -3.5D-11, -4.8D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.862195 1 Ce dxy 52 3.861876 1 Ce dxz
103 -3.294483 1 Ce gxxxy 104 -3.294212 1 Ce gxxxz
108 -2.747845 1 Ce gxyyy 109 -2.747619 1 Ce gxyyz
110 -2.747845 1 Ce gxyzz 111 -2.747619 1 Ce gxzzz
57 1.300728 1 Ce dxy 58 1.300621 1 Ce dxz
Vector 75 Occ=0.000000D+00 E= 1.238625D+00
MO Center= 6.1D-01, -8.7D-11, 4.3D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.861877 1 Ce dxy 52 -3.862195 1 Ce dxz
103 -3.294212 1 Ce gxxxy 104 3.294483 1 Ce gxxxz
108 -2.747619 1 Ce gxyyy 109 2.747846 1 Ce gxyyz
110 -2.747619 1 Ce gxyzz 111 2.747845 1 Ce gxzzz
57 1.300621 1 Ce dxy 58 -1.300728 1 Ce dxz
Vector 76 Occ=0.000000D+00 E= 1.307731D+00
MO Center= 3.5D-01, -5.4D-11, -4.5D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.528455 2 N s 105 -3.865771 1 Ce gxxyy
107 -3.865771 1 Ce gxxzz 9 3.168517 1 Ce s
114 2.944093 1 Ce gyyzz 23 -2.126066 1 Ce px
53 -2.040574 1 Ce dyy 55 -2.040574 1 Ce dzz
50 1.964977 1 Ce dxx 122 -1.861685 2 N s
Vector 77 Occ=0.000000D+00 E= 1.393986D+00
MO Center= 8.5D-01, 3.7D-10, -3.2D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.712662 1 Ce gxxyy 107 -3.712662 1 Ce gxxzz
143 -0.831000 2 N dyy 145 0.831000 2 N dzz
95 0.777010 1 Ce fxyy 97 -0.777010 1 Ce fxzz
53 -0.508119 1 Ce dyy 55 0.508119 1 Ce dzz
Vector 78 Occ=0.000000D+00 E= 1.393987D+00
MO Center= 8.5D-01, -5.8D-10, -1.2D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.425334 1 Ce gxxyz 144 -1.662003 2 N dyz
96 1.554058 1 Ce fxyz 54 -1.016258 1 Ce dyz
48 0.180344 1 Ce dyz
Vector 79 Occ=0.000000D+00 E= 1.548113D+00
MO Center= 5.4D-01, 6.7D-10, 3.6D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.401919 2 N s 127 -5.807502 2 N px
9 4.965611 1 Ce s 56 -4.790966 1 Ce dxx
92 -4.745083 1 Ce fxxx 102 -4.188740 1 Ce gxxxx
26 -3.300564 1 Ce px 53 -2.373127 1 Ce dyy
55 -2.373127 1 Ce dzz 23 -2.289758 1 Ce px
Vector 80 Occ=0.000000D+00 E= 1.611810D+00
MO Center= 1.1D-01, 1.7D-10, 6.3D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.830038 1 Ce py 28 10.843218 1 Ce pz
93 -8.013454 1 Ce fxxy 94 -8.023207 1 Ce fxxz
98 -6.719218 1 Ce fyyy 99 -6.727372 1 Ce fyyz
100 -6.719194 1 Ce fyzz 101 -6.727396 1 Ce fzzz
24 6.627028 1 Ce py 25 6.635094 1 Ce pz
Vector 81 Occ=0.000000D+00 E= 1.611810D+00
MO Center= 1.1D-01, -1.3D-10, -3.0D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.843218 1 Ce py 28 -10.830038 1 Ce pz
93 -8.023207 1 Ce fxxy 94 8.013454 1 Ce fxxz
98 -6.727396 1 Ce fyyy 99 6.719194 1 Ce fyyz
100 -6.727372 1 Ce fyzz 101 6.719218 1 Ce fzzz
24 6.635094 1 Ce py 25 -6.627028 1 Ce pz
Vector 82 Occ=0.000000D+00 E= 1.691171D+00
MO Center= 3.7D-01, -3.5D-10, 1.3D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 4.421247 1 Ce py 28 4.422756 1 Ce pz
103 4.335824 1 Ce gxxxy 104 4.337303 1 Ce gxxxz
83 -3.111617 1 Ce fxxy 84 -3.112679 1 Ce fxxz
98 -3.100555 1 Ce fyyy 99 -3.101788 1 Ce fyyz
100 -3.100730 1 Ce fyzz 101 -3.101613 1 Ce fzzz
Vector 83 Occ=0.000000D+00 E= 1.691171D+00
MO Center= 3.7D-01, 3.3D-11, -1.6D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 4.422756 1 Ce py 28 -4.421247 1 Ce pz
103 4.337303 1 Ce gxxxy 104 -4.335824 1 Ce gxxxz
83 -3.112679 1 Ce fxxy 84 3.111617 1 Ce fxxz
98 -3.101613 1 Ce fyyy 99 3.100730 1 Ce fyyz
100 -3.101788 1 Ce fyzz 101 3.100555 1 Ce fzzz
Vector 84 Occ=0.000000D+00 E= 1.794351D+00
MO Center= 1.2D-01, -7.2D-11, 1.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.159877 1 Ce fyyz 90 -2.161434 1 Ce fyzz
99 -1.061558 1 Ce fyyz 100 1.062323 1 Ce fyzz
69 -0.730702 1 Ce fyyz 70 0.731229 1 Ce fyzz
88 0.720215 1 Ce fyyy 91 -0.719696 1 Ce fzzz
79 -0.623591 1 Ce fyyz 80 0.624040 1 Ce fyzz
Vector 85 Occ=0.000000D+00 E= 1.794351D+00
MO Center= 1.2D-01, -7.5D-11, -1.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.161434 1 Ce fyyz 90 2.159877 1 Ce fyzz
99 -1.062323 1 Ce fyyz 100 -1.061558 1 Ce fyzz
69 -0.731229 1 Ce fyyz 70 -0.730702 1 Ce fyzz
88 -0.719696 1 Ce fyyy 91 -0.720215 1 Ce fzzz
79 -0.624040 1 Ce fyyz 80 -0.623591 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.796340D+00
MO Center= 8.1D-01, -7.7D-11, -1.0D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 26.921216 1 Ce px 95 -15.027470 1 Ce fxyy
97 -15.027470 1 Ce fxzz 92 -11.346380 1 Ce fxxx
130 -7.249758 2 N s 82 -6.109043 1 Ce fxxx
85 -4.914244 1 Ce fxyy 87 -4.914244 1 Ce fxzz
23 4.320081 1 Ce px 56 2.985757 1 Ce dxx
Vector 87 Occ=0.000000D+00 E= 1.808617D+00
MO Center= 1.2D-01, 2.1D-09, -1.5D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.502447 1 Ce fxyy 87 -2.502447 1 Ce fxzz
95 -1.296549 1 Ce fxyy 97 1.296549 1 Ce fxzz
65 -0.841463 1 Ce fxyy 67 0.841463 1 Ce fxzz
75 -0.724315 1 Ce fxyy 77 0.724315 1 Ce fxzz
105 -0.188425 1 Ce gxxyy 107 0.188425 1 Ce gxxzz
Vector 88 Occ=0.000000D+00 E= 1.808681D+00
MO Center= 1.2D-01, -2.3D-09, 5.3D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.004945 1 Ce fxyz 96 -2.593038 1 Ce fxyz
66 -1.682916 1 Ce fxyz 76 -1.448871 1 Ce fxyz
106 -0.376766 1 Ce gxxyz 144 0.156363 2 N dyz
Vector 89 Occ=0.000000D+00 E= 1.839477D+00
MO Center= 7.6D-01, 1.3D-10, 2.4D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 26.231204 1 Ce px 92 -13.032530 1 Ce fxxx
95 -12.064147 1 Ce fxyy 97 -12.064147 1 Ce fxzz
126 -10.718855 2 N s 130 -4.684971 2 N s
50 4.591553 1 Ce dxx 85 -4.267419 1 Ce fxyy
87 -4.267419 1 Ce fxzz 82 -4.147711 1 Ce fxxx
Vector 90 Occ=0.000000D+00 E= 2.037121D+00
MO Center= 8.6D-01, 1.6D-09, 1.5D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.075565 1 Ce gxxxy 104 3.076025 1 Ce gxxxz
141 1.711996 2 N dxy 142 1.712252 2 N dxz
83 1.515026 1 Ce fxxy 84 1.515253 1 Ce fxxz
24 1.186691 1 Ce py 25 1.186869 1 Ce pz
128 -1.000244 2 N py 129 -1.000393 2 N pz
Vector 91 Occ=0.000000D+00 E= 2.037121D+00
MO Center= 8.6D-01, 1.0D-10, 2.5D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.076025 1 Ce gxxxy 104 -3.075565 1 Ce gxxxz
141 1.712252 2 N dxy 142 -1.711996 2 N dxz
83 1.515253 1 Ce fxxy 84 -1.515026 1 Ce fxxz
24 1.186869 1 Ce py 25 -1.186691 1 Ce pz
128 -1.000393 2 N py 129 1.000244 2 N pz
Vector 92 Occ=0.000000D+00 E= 2.057974D+00
MO Center= 1.7D+00, -1.4D-09, -1.0D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.033128 2 N s 140 -3.199073 2 N dxx
9 2.548957 1 Ce s 130 -2.235738 2 N s
143 -1.939190 2 N dyy 145 -1.939190 2 N dzz
26 -1.854550 1 Ce px 50 1.807583 1 Ce dxx
114 1.516456 1 Ce gyyzz 95 1.430911 1 Ce fxyy
Vector 93 Occ=0.000000D+00 E= 2.292779D+00
MO Center= 4.9D-01, 4.1D-11, 8.2D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.198094 1 Ce px 85 -4.090508 1 Ce fxyy
87 -4.090508 1 Ce fxzz 105 -2.646285 1 Ce gxxyy
107 -2.646285 1 Ce gxxzz 8 2.488777 1 Ce s
114 -2.347500 1 Ce gyyzz 26 2.216418 1 Ce px
9 -1.949290 1 Ce s 92 -1.866410 1 Ce fxxx
Vector 94 Occ=0.000000D+00 E= 2.437635D+00
MO Center= 2.9D-01, 2.6D-10, 2.6D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.405940 1 Ce px 126 -9.870305 2 N s
102 5.873041 1 Ce gxxxx 95 -5.443214 1 Ce fxyy
97 -5.443214 1 Ce fxzz 127 3.880741 2 N px
23 3.597483 1 Ce px 105 3.529679 1 Ce gxxyy
107 3.529679 1 Ce gxxzz 130 -3.541609 2 N s
Vector 95 Occ=0.000000D+00 E= 3.599143D+00
MO Center= 1.2D-01, 5.6D-09, -1.3D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.484438 1 Ce dyz 106 -7.519985 1 Ce gxxyz
113 -7.440267 1 Ce gyyyz 115 -7.440267 1 Ce gyzzz
48 -6.568562 1 Ce dyz 42 1.755617 1 Ce dyz
60 0.795180 1 Ce dyz 36 0.611899 1 Ce dyz
Vector 96 Occ=0.000000D+00 E= 3.599150D+00
MO Center= 1.2D-01, -5.2D-09, 1.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.242216 1 Ce dyy 55 -6.242216 1 Ce dzz
105 -3.759988 1 Ce gxxyy 107 3.759988 1 Ce gxxzz
112 -3.720134 1 Ce gyyyy 116 3.720134 1 Ce gzzzz
47 -3.284277 1 Ce dyy 49 3.284277 1 Ce dzz
41 0.877804 1 Ce dyy 43 -0.877804 1 Ce dzz
Vector 97 Occ=0.000000D+00 E= 3.653404D+00
MO Center= 2.3D-01, -3.1D-10, -1.8D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.972411 1 Ce dxy 52 8.971267 1 Ce dxz
103 -5.845402 1 Ce gxxxy 104 -5.844657 1 Ce gxxxz
108 -5.338614 1 Ce gxyyy 109 -5.337934 1 Ce gxyyz
110 -5.338614 1 Ce gxyzz 111 -5.337934 1 Ce gxzzz
45 -4.635306 1 Ce dxy 46 -4.634716 1 Ce dxz
Vector 98 Occ=0.000000D+00 E= 3.653404D+00
MO Center= 2.3D-01, 3.2D-10, 1.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.971267 1 Ce dxy 52 -8.972411 1 Ce dxz
103 -5.844657 1 Ce gxxxy 104 5.845402 1 Ce gxxxz
108 -5.337934 1 Ce gxyyy 109 5.338614 1 Ce gxyyz
110 -5.337934 1 Ce gxyzz 111 5.338614 1 Ce gxzzz
45 -4.634716 1 Ce dxy 46 4.635306 1 Ce dxz
Vector 99 Occ=0.000000D+00 E= 3.678818D+00
MO Center= 6.5D-01, -5.1D-11, 6.0D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 15.643135 1 Ce px 23 13.105364 1 Ce px
82 -11.533788 1 Ce fxxx 85 -11.197044 1 Ce fxyy
87 -11.197044 1 Ce fxzz 95 -9.258445 1 Ce fxyy
97 -9.258445 1 Ce fxzz 92 -8.129829 1 Ce fxxx
20 6.569306 1 Ce px 50 -4.372726 1 Ce dxx
Vector 100 Occ=0.000000D+00 E= 3.715182D+00
MO Center= 8.8D-02, -8.7D-10, -5.2D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.617931 1 Ce py 25 13.521013 1 Ce pz
83 -9.994448 1 Ce fxxy 88 -10.041725 1 Ce fyyy
90 -10.041723 1 Ce fyzz 84 -9.923318 1 Ce fxxz
89 -9.970257 1 Ce fyyz 91 -9.970259 1 Ce fzzz
27 8.443076 1 Ce py 28 8.382988 1 Ce pz
Vector 101 Occ=0.000000D+00 E= 3.715182D+00
MO Center= 8.8D-02, -5.0D-10, 4.4D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -13.617931 1 Ce pz 24 13.521013 1 Ce py
84 9.994448 1 Ce fxxz 89 10.041723 1 Ce fyyz
91 10.041725 1 Ce fzzz 83 -9.923318 1 Ce fxxy
88 -9.970259 1 Ce fyyy 90 -9.970257 1 Ce fyzz
28 -8.443076 1 Ce pz 27 8.382988 1 Ce py
Vector 102 Occ=0.000000D+00 E= 3.883486D+00
MO Center= 1.6D+00, -1.6D-11, -6.4D-11, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.226450 2 N py 125 1.226625 2 N pz
51 -1.100449 1 Ce dxy 52 -1.100607 1 Ce dxz
93 -1.049935 1 Ce fxxy 94 -1.050085 1 Ce fxxz
108 0.991581 1 Ce gxyyy 109 0.991723 1 Ce gxyyz
110 0.991581 1 Ce gxyzz 111 0.991723 1 Ce gxzzz
Vector 103 Occ=0.000000D+00 E= 3.883486D+00
MO Center= 1.6D+00, -1.7D-11, 6.2D-11, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.226625 2 N py 125 -1.226450 2 N pz
51 -1.100607 1 Ce dxy 52 1.100449 1 Ce dxz
93 -1.050085 1 Ce fxxy 94 1.049935 1 Ce fxxz
108 0.991723 1 Ce gxyyy 109 -0.991581 1 Ce gxyyz
110 0.991723 1 Ce gxyzz 111 -0.991581 1 Ce gxzzz
Vector 104 Occ=0.000000D+00 E= 3.961728D+00
MO Center= -2.1D-01, -1.9D-11, -5.9D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.924611 1 Ce px 23 11.288015 1 Ce px
92 -10.808955 1 Ce fxxx 95 -10.148113 1 Ce fxyy
97 -10.148113 1 Ce fxzz 85 -10.023624 1 Ce fxyy
87 -10.023624 1 Ce fxzz 82 -9.500575 1 Ce fxxx
50 7.788427 1 Ce dxx 102 -5.032858 1 Ce gxxxx
Vector 105 Occ=0.000000D+00 E= 4.717030D+00
MO Center= 1.8D+00, -7.3D-12, -2.3D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.977309 2 N dyz 144 -1.126382 2 N dyz
106 0.915141 1 Ce gxxyz 96 0.610701 1 Ce fxyz
54 -0.243155 1 Ce dyz
Vector 106 Occ=0.000000D+00 E= 4.717030D+00
MO Center= 1.8D+00, -4.9D-12, -1.5D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.988654 2 N dyy 139 -0.988654 2 N dzz
143 -0.563191 2 N dyy 145 0.563191 2 N dzz
105 0.457571 1 Ce gxxyy 107 -0.457571 1 Ce gxxzz
95 0.305346 1 Ce fxyy 97 -0.305346 1 Ce fxzz
Vector 107 Occ=0.000000D+00 E= 4.861226D+00
MO Center= 1.5D+00, 8.3D-12, 9.5D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.682701 1 Ce px 23 5.337645 1 Ce px
126 -4.104265 2 N s 123 3.119133 2 N px
95 -3.072955 1 Ce fxyy 97 -3.072955 1 Ce fxzz
20 -2.912601 1 Ce px 50 2.625778 1 Ce dxx
127 2.590821 2 N px 140 -2.319623 2 N dxx
Vector 108 Occ=0.000000D+00 E= 4.972881D+00
MO Center= 1.8D+00, -3.6D-12, -2.8D-11, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.086382 1 Ce gxxxy 104 2.086061 1 Ce gxxxz
51 -1.672265 1 Ce dxy 52 -1.672007 1 Ce dxz
135 -1.437274 2 N dxy 136 -1.437052 2 N dxz
141 1.438858 2 N dxy 142 1.438636 2 N dxz
93 1.296223 1 Ce fxxy 94 1.296023 1 Ce fxxz
Vector 109 Occ=0.000000D+00 E= 4.972881D+00
MO Center= 1.8D+00, -1.3D-11, 3.5D-11, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.086061 1 Ce gxxxy 104 -2.086382 1 Ce gxxxz
51 -1.672007 1 Ce dxy 52 1.672265 1 Ce dxz
135 -1.437052 2 N dxy 136 1.437274 2 N dxz
141 1.438636 2 N dxy 142 -1.438858 2 N dxz
93 1.296023 1 Ce fxxy 94 -1.296223 1 Ce fxxz
Vector 110 Occ=0.000000D+00 E= 5.373177D+00
MO Center= 1.4D+00, 5.2D-11, 7.0D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.152604 2 N s 26 -5.148400 1 Ce px
23 -4.897435 1 Ce px 85 3.322581 1 Ce fxyy
87 3.322581 1 Ce fxzz 82 3.076107 1 Ce fxxx
127 -2.485956 2 N px 95 2.090232 1 Ce fxyy
97 2.090232 1 Ce fxzz 102 -2.076288 1 Ce gxxxx
Vector 111 Occ=0.000000D+00 E= 6.153402D+00
MO Center= 1.2D-01, -3.6D-11, 7.7D-11, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.551185 1 Ce fyzz 79 2.535362 1 Ce fyyz
70 1.635717 1 Ce fyzz 69 -1.625572 1 Ce fyyz
90 1.593331 1 Ce fyzz 89 -1.583449 1 Ce fyyz
78 0.849881 1 Ce fyyy 81 -0.844610 1 Ce fzzz
68 -0.544910 1 Ce fyyy 71 0.541530 1 Ce fzzz
Vector 112 Occ=0.000000D+00 E= 6.153402D+00
MO Center= 1.2D-01, -2.5D-11, -9.6D-11, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.551185 1 Ce fyyz 80 2.535362 1 Ce fyzz
69 -1.635717 1 Ce fyyz 70 -1.625572 1 Ce fyzz
89 -1.593331 1 Ce fyyz 90 -1.583449 1 Ce fyzz
81 -0.849881 1 Ce fzzz 78 -0.844610 1 Ce fyyy
71 0.544910 1 Ce fzzz 68 0.541530 1 Ce fyyy
Vector 113 Occ=0.000000D+00 E= 6.172543D+00
MO Center= 1.2D-01, -1.0D-10, 1.4D-11, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.935803 1 Ce fxyy 77 -2.935803 1 Ce fxzz
65 -1.882587 1 Ce fxyy 67 1.882587 1 Ce fxzz
85 -1.836339 1 Ce fxyy 87 1.836339 1 Ce fxzz
95 0.590724 1 Ce fxyy 97 -0.590724 1 Ce fxzz
Vector 114 Occ=0.000000D+00 E= 6.172814D+00
MO Center= 1.2D-01, 1.4D-10, -8.2D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.871522 1 Ce fxyz 66 -3.765289 1 Ce fxyz
86 -3.672566 1 Ce fxyz 96 1.181405 1 Ce fxyz
Vector 115 Occ=0.000000D+00 E= 6.299102D+00
MO Center= 1.5D-01, -9.6D-11, -3.7D-10, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.650898 1 Ce fxxy 74 2.651517 1 Ce fxxz
83 -1.768640 1 Ce fxxy 84 -1.769052 1 Ce fxxz
63 -1.668844 1 Ce fxxy 64 -1.669233 1 Ce fxxz
78 -0.682092 1 Ce fyyy 79 -0.680236 1 Ce fyyz
80 -0.680077 1 Ce fyzz 81 -0.682251 1 Ce fzzz
Vector 116 Occ=0.000000D+00 E= 6.299102D+00
MO Center= 1.5D-01, -1.1D-10, 3.6D-10, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.651517 1 Ce fxxy 74 -2.650898 1 Ce fxxz
83 -1.769052 1 Ce fxxy 84 1.768640 1 Ce fxxz
63 -1.669233 1 Ce fxxy 64 1.668844 1 Ce fxxz
78 -0.682251 1 Ce fyyy 79 0.680077 1 Ce fyyz
80 -0.680236 1 Ce fyzz 81 0.682092 1 Ce fzzz
Vector 117 Occ=0.000000D+00 E= 6.855432D+00
MO Center= 3.8D-01, 5.7D-11, -1.5D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.748774 1 Ce px 85 -3.251442 1 Ce fxyy
87 -3.251442 1 Ce fxzz 75 2.331484 1 Ce fxyy
77 2.331484 1 Ce fxzz 50 1.768826 1 Ce dxx
123 1.727902 2 N px 72 -1.638913 1 Ce fxxx
122 -1.517077 2 N s 140 -1.317900 2 N dxx
Vector 118 Occ=0.000000D+00 E= 7.306062D+00
MO Center= 3.8D-02, -2.3D-09, -2.5D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.460697 2 N s 105 4.335038 1 Ce gxxyy
107 4.335038 1 Ce gxxzz 44 3.638278 1 Ce dxx
20 -3.386886 1 Ce px 8 -3.240365 1 Ce s
47 3.083303 1 Ce dyy 49 3.083303 1 Ce dzz
102 3.037254 1 Ce gxxxx 50 -2.789554 1 Ce dxx
Vector 119 Occ=0.000000D+00 E= 7.839605D+00
MO Center= 1.2D-01, 2.1D-09, 2.1D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 18.177613 1 Ce py 22 15.218949 1 Ce pz
24 13.722612 1 Ce py 83 -12.324613 1 Ce fxxy
88 -12.350973 1 Ce fyyy 90 -12.350964 1 Ce fyzz
25 11.489062 1 Ce pz 84 -10.318607 1 Ce fxxz
89 -10.340670 1 Ce fyyz 91 -10.340677 1 Ce fzzz
Vector 120 Occ=0.000000D+00 E= 7.839605D+00
MO Center= 1.2D-01, -1.2D-10, -7.9D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 18.177613 1 Ce pz 21 -15.218949 1 Ce py
25 13.722612 1 Ce pz 84 -12.324613 1 Ce fxxz
89 -12.350964 1 Ce fyyz 91 -12.350973 1 Ce fzzz
24 -11.489062 1 Ce py 83 10.318607 1 Ce fxxy
88 10.340677 1 Ce fyyy 90 10.340670 1 Ce fyzz
Vector 121 Occ=0.000000D+00 E= 8.062238D+00
MO Center= 2.5D-01, 8.3D-11, 8.3D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.321012 1 Ce px 23 18.119825 1 Ce px
82 -17.783078 1 Ce fxxx 85 -17.455493 1 Ce fxyy
87 -17.455493 1 Ce fxzz 26 17.143467 1 Ce px
17 -12.918166 1 Ce px 95 -9.797910 1 Ce fxyy
97 -9.797910 1 Ce fxzz 92 -9.078075 1 Ce fxxx
Vector 122 Occ=0.000000D+00 E= 1.027707D+01
MO Center= 1.2D-01, -2.9D-10, 1.1D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.744795 1 Ce dyz 48 -7.416740 1 Ce dyz
42 7.076815 1 Ce dyz 106 -4.890251 1 Ce gxxyz
113 -4.849492 1 Ce gyyyz 115 -4.849492 1 Ce gyzzz
36 -3.491670 1 Ce dyz 60 0.413234 1 Ce dyz
Vector 123 Occ=0.000000D+00 E= 1.027708D+01
MO Center= 1.2D-01, 2.5D-10, -2.9D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.372407 1 Ce dyy 55 -4.372407 1 Ce dzz
47 -3.708375 1 Ce dyy 49 3.708375 1 Ce dzz
41 3.538409 1 Ce dyy 43 -3.538409 1 Ce dzz
105 -2.445131 1 Ce gxxyy 107 2.445131 1 Ce gxxzz
112 -2.424752 1 Ce gyyyy 116 2.424752 1 Ce gzzzz
Vector 124 Occ=0.000000D+00 E= 1.037560D+01
MO Center= 1.3D-01, -2.5D-11, 1.1D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.533275 1 Ce dxy 52 -6.532952 1 Ce dxz
45 -5.407625 1 Ce dxy 46 5.407358 1 Ce dxz
39 5.060292 1 Ce dxy 40 -5.060043 1 Ce dxz
103 -3.879944 1 Ce gxxxy 104 3.879753 1 Ce gxxxz
108 -3.688983 1 Ce gxyyy 109 3.688801 1 Ce gxyyz
Vector 125 Occ=0.000000D+00 E= 1.037560D+01
MO Center= 1.3D-01, -3.3D-11, -1.6D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.532952 1 Ce dxy 52 6.533275 1 Ce dxz
45 -5.407358 1 Ce dxy 46 -5.407625 1 Ce dxz
39 5.060043 1 Ce dxy 40 5.060292 1 Ce dxz
103 -3.879753 1 Ce gxxxy 104 -3.879944 1 Ce gxxxz
108 -3.688801 1 Ce gxyyy 109 -3.688983 1 Ce gxyyz
Vector 126 Occ=0.000000D+00 E= 1.062277D+01
MO Center= 1.3D-01, -1.0D-11, -4.3D-12, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 6.493847 1 Ce dxx 44 -5.383555 1 Ce dxx
102 -4.448166 1 Ce gxxxx 38 4.386774 1 Ce dxx
114 3.180961 1 Ce gyyzz 53 -3.157893 1 Ce dyy
55 -3.157893 1 Ce dzz 105 -2.693034 1 Ce gxxyy
107 -2.693034 1 Ce gxxzz 32 -2.151561 1 Ce dxx
Vector 127 Occ=0.000000D+00 E= 1.265890D+01
MO Center= 1.8D+00, -2.3D-13, -1.7D-13, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.252737 2 N s 126 6.646216 2 N s
134 -3.218423 2 N dxx 137 -3.209240 2 N dyy
139 -3.209240 2 N dzz 26 -2.552548 1 Ce px
143 -2.409053 2 N dyy 145 -2.409053 2 N dzz
140 -2.204259 2 N dxx 118 -1.857596 2 N s
Vector 128 Occ=0.000000D+00 E= 1.675604D+01
MO Center= 1.2D-01, -5.9D-12, 1.0D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.358603 1 Ce py 22 -17.420278 1 Ce pz
73 -11.477031 1 Ce fxxy 74 11.517809 1 Ce fxxz
78 -11.474920 1 Ce fyyy 79 11.515695 1 Ce fyyz
80 -11.474925 1 Ce fyzz 81 11.515691 1 Ce fzzz
24 8.790032 1 Ce py 25 -8.821263 1 Ce pz
Vector 129 Occ=0.000000D+00 E= 1.675604D+01
MO Center= 1.2D-01, 2.6D-09, 2.5D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.420278 1 Ce py 22 17.358603 1 Ce pz
73 -11.517809 1 Ce fxxy 74 -11.477031 1 Ce fxxz
78 -11.515691 1 Ce fyyy 79 -11.474925 1 Ce fyyz
80 -11.515695 1 Ce fyzz 81 -11.474920 1 Ce fzzz
24 8.821263 1 Ce py 25 8.790032 1 Ce pz
Vector 130 Occ=0.000000D+00 E= 1.693943D+01
MO Center= 1.1D-01, 1.0D-12, 9.7D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.741108 1 Ce px 72 -16.653226 1 Ce fxxx
75 -16.694463 1 Ce fxyy 77 -16.694463 1 Ce fxzz
82 -13.687261 1 Ce fxxx 85 -13.634440 1 Ce fxyy
87 -13.634440 1 Ce fxzz 23 12.899031 1 Ce px
26 10.497890 1 Ce px 17 9.322680 1 Ce px
Vector 131 Occ=0.000000D+00 E= 2.458089D+01
MO Center= 1.3D-01, -2.0D-09, -2.0D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.909379 1 Ce s 4 -24.807071 1 Ce s
32 -12.951416 1 Ce dxx 35 -12.887294 1 Ce dyy
37 -12.887294 1 Ce dzz 3 12.338927 1 Ce s
2 -4.688148 1 Ce s 6 4.468812 1 Ce s
7 3.033192 1 Ce s 44 -2.710342 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 4.994912D+01
MO Center= 1.8D+00, -1.4D-13, -8.5D-14, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.885451 2 N s 122 5.657939 2 N s
118 -4.380947 2 N s 117 2.624193 2 N s
137 -2.523193 2 N dyy 139 -2.523193 2 N dzz
134 -2.484066 2 N dxx 143 -2.399607 2 N dyy
145 -2.399607 2 N dzz 140 -2.199890 2 N dxx
Vector 133 Occ=0.000000D+00 E= 6.284086D+01
MO Center= 1.2D-01, -5.9D-13, -3.5D-14, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.252250 1 Ce py 22 -6.254520 1 Ce pz
15 5.497109 1 Ce py 16 -5.499105 1 Ce pz
18 5.429143 1 Ce py 19 -5.431115 1 Ce pz
73 -5.123941 1 Ce fxxy 74 5.125802 1 Ce fxxz
78 -5.123079 1 Ce fyyy 79 5.124939 1 Ce fyyz
Vector 134 Occ=0.000000D+00 E= 6.284086D+01
MO Center= 1.2D-01, 9.8D-11, 9.9D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.254520 1 Ce py 22 6.252250 1 Ce pz
15 5.499105 1 Ce py 16 5.497109 1 Ce pz
18 5.431115 1 Ce py 19 5.429143 1 Ce pz
73 -5.125802 1 Ce fxxy 74 -5.123941 1 Ce fxxz
78 -5.124939 1 Ce fyyy 79 -5.123078 1 Ce fyyz
Vector 135 Occ=0.000000D+00 E= 6.296589D+01
MO Center= 1.2D-01, -6.7D-13, -6.8D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.309705 1 Ce px 14 7.867448 1 Ce px
17 7.532069 1 Ce px 72 -7.442203 1 Ce fxxx
75 -7.454388 1 Ce fxyy 77 -7.454388 1 Ce fxzz
82 -5.020038 1 Ce fxxx 85 -5.002415 1 Ce fxyy
87 -5.002415 1 Ce fxzz 23 4.712713 1 Ce px
Vector 136 Occ=0.000000D+00 E= 8.715366D+01
MO Center= 1.2D-01, -2.8D-10, -2.8D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.433819 1 Ce s 4 -34.239914 1 Ce s
3 24.379788 1 Ce s 32 -13.105980 1 Ce dxx
35 -13.082990 1 Ce dyy 37 -13.082990 1 Ce dzz
2 -11.039031 1 Ce s 6 3.126226 1 Ce s
7 3.004087 1 Ce s 8 -1.635093 1 Ce s
Vector 137 Occ=0.000000D+00 E= 1.345134D+02
MO Center= 1.2D-01, 7.7D-13, 4.8D-13, r^2= 6.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 11.079504 1 Ce s 5 9.732203 1 Ce s
4 -9.396013 1 Ce s 2 -6.710108 1 Ce s
32 -2.954578 1 Ce dxx 35 -2.950776 1 Ce dyy
37 -2.950776 1 Ce dzz 1 1.211174 1 Ce s
8 -0.666464 1 Ce s 7 0.564435 1 Ce s
Vector 138 Occ=0.000000D+00 E= 1.669451D+02
MO Center= 1.2D-01, -9.0D-12, -9.2D-12, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.147827 1 Ce pz 15 18.729772 1 Ce py
64 18.524525 1 Ce fxxz 69 18.524622 1 Ce fyyz
71 18.524622 1 Ce fzzz 63 18.120079 1 Ce fxxy
68 18.120174 1 Ce fyyy 70 18.120174 1 Ce fyzz
19 -15.632004 1 Ce pz 18 -15.290710 1 Ce py
Vector 139 Occ=0.000000D+00 E= 1.669451D+02
MO Center= 1.2D-01, -7.1D-13, 6.9D-13, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.147827 1 Ce py 16 -18.729772 1 Ce pz
63 18.524525 1 Ce fxxy 68 18.524622 1 Ce fyyy
70 18.524622 1 Ce fyzz 64 -18.120079 1 Ce fxxz
69 -18.120174 1 Ce fyyz 71 -18.120174 1 Ce fzzz
18 -15.632004 1 Ce py 19 15.290710 1 Ce pz
Vector 140 Occ=0.000000D+00 E= 1.670502D+02
MO Center= 1.2D-01, 1.2D-12, 4.3D-14, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.745416 1 Ce px 62 25.919823 1 Ce fxxx
65 25.918051 1 Ce fxyy 67 25.918051 1 Ce fxzz
17 -21.802688 1 Ce px 72 15.509848 1 Ce fxxx
75 15.515629 1 Ce fxyy 77 15.515629 1 Ce fxzz
20 -10.715274 1 Ce px 82 4.327869 1 Ce fxxx
Vector 141 Occ=0.000000D+00 E= 2.551220D+02
MO Center= 1.2D-01, -3.2D-11, -3.1D-11, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.425942 1 Ce s 3 22.943044 1 Ce s
4 -21.922581 1 Ce s 2 -12.557483 1 Ce s
32 -7.362915 1 Ce dxx 35 -7.351266 1 Ce dyy
37 -7.351266 1 Ce dzz 7 1.500300 1 Ce s
8 -1.351312 1 Ce s 50 0.824637 1 Ce dxx
Vector 142 Occ=0.000000D+00 E= 4.643910D+02
MO Center= 1.2D-01, -1.0D-11, -1.0D-11, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.891018 1 Ce s 5 19.165303 1 Ce s
4 -18.350047 1 Ce s 2 -17.943117 1 Ce s
32 -5.774208 1 Ce dxx 35 -5.765229 1 Ce dyy
37 -5.765229 1 Ce dzz 1 1.918310 1 Ce s
8 -1.369177 1 Ce s 7 1.016304 1 Ce s
Line search:
step= 1.00 grad=-4.2D-02 hess= 1.6D-02 energy= -529.447084 mode=downhill
new step= 1.27 predicted energy= -529.448271
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ce 58.0000 0.14162712 0.00000000 0.00000000
2 N 7.0000 1.75809149 0.00000000 0.00000000
Atomic Mass
-----------
Ce 139.905300
N 14.003070
Effective nuclear repulsion energy (a.u.) 132.9110418691
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
38.7790928152 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.56D-08 1.43D-06 7.87D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -529.4443473590 4.59D-01 1.96D-01 562.4
2 -529.4456170822 6.02D-02 1.29D-02 564.2
3 -529.4457765550 2.25D-03 5.24D-04 570.2
4 -529.4457774596 2.46D-05 1.19D-05 579.0
Total DFT energy = -529.445777459581
One electron energy = -1014.925303174394
Coulomb energy = 444.694823121996
Exchange-Corr. energy = -27.962388029148
Nuclear repulsion energy = 68.747090621965
Numeric. integr. density = 35.999995695575
Total iterative time = 17.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.451995D+01
MO Center= 1.8D+00, 1.3D-14, -1.4D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.558968 2 N s 118 0.459481 2 N s
Vector 2 Occ=2.000000D+00 E=-1.141314D+01
MO Center= 1.5D-01, -9.0D-10, -9.0D-10, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.079249 1 Ce s 4 1.013830 1 Ce s
3 -0.582135 1 Ce s 2 0.207980 1 Ce s
6 -0.204065 1 Ce s
Vector 3 Occ=2.000000D+00 E=-8.359617D+00
MO Center= 1.4D-01, 1.1D-09, 1.1D-09, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.459936 1 Ce py 16 0.448491 1 Ce pz
12 0.228671 1 Ce py 13 0.222981 1 Ce pz
Vector 4 Occ=2.000000D+00 E=-8.359617D+00
MO Center= 1.4D-01, -2.9D-11, 1.1D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -0.459936 1 Ce pz 15 0.448491 1 Ce py
13 -0.228671 1 Ce pz 12 0.222981 1 Ce py
Vector 5 Occ=2.000000D+00 E=-8.314055D+00
MO Center= 1.4D-01, -2.6D-11, -2.7D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.640695 1 Ce px 11 0.318797 1 Ce px
Vector 6 Occ=2.000000D+00 E=-4.520709D+00
MO Center= 1.4D-01, -7.0D-12, -4.7D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.980140 1 Ce dyz 42 0.681421 1 Ce dyz
48 0.248145 1 Ce dyz
Vector 7 Occ=2.000000D+00 E=-4.520709D+00
MO Center= 1.4D-01, 3.7D-11, 3.4D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.490070 1 Ce dyy 37 -0.490070 1 Ce dzz
41 0.340711 1 Ce dyy 43 -0.340711 1 Ce dzz
Vector 8 Occ=2.000000D+00 E=-4.496105D+00
MO Center= 1.4D-01, 4.5D-11, 4.4D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.702359 1 Ce dxy 34 0.682229 1 Ce dxz
39 0.489055 1 Ce dxy 40 0.475039 1 Ce dxz
45 0.178234 1 Ce dxy 46 0.173126 1 Ce dxz
Vector 9 Occ=2.000000D+00 E=-4.496105D+00
MO Center= 1.4D-01, -8.1D-12, -7.1D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.702359 1 Ce dxz 33 0.682229 1 Ce dxy
40 -0.489055 1 Ce dxz 39 0.475039 1 Ce dxy
46 -0.178234 1 Ce dxz 45 0.173126 1 Ce dxy
Vector 10 Occ=2.000000D+00 E=-4.486951D+00
MO Center= 1.4D-01, -1.8D-11, -1.9D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564845 1 Ce dxx 38 0.392419 1 Ce dxx
35 -0.282791 1 Ce dyy 37 -0.282791 1 Ce dzz
41 -0.196296 1 Ce dyy 43 -0.196296 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823045D+00
MO Center= 1.7D-01, -7.9D-11, -9.8D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.743795 1 Ce s 4 -0.547749 1 Ce s
8 -0.339712 1 Ce s 3 0.281118 1 Ce s
47 -0.196084 1 Ce dyy 49 -0.196084 1 Ce dzz
44 -0.185164 1 Ce dxx 50 -0.151924 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.228192D+00
MO Center= 5.0D-01, 7.5D-11, 6.2D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.435016 1 Ce px 20 0.394353 1 Ce px
14 0.326445 1 Ce px 122 0.257235 2 N s
Vector 13 Occ=2.000000D+00 E=-1.103900D+00
MO Center= 1.4D-01, 1.6D-10, 3.6D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.426004 1 Ce py 25 0.414441 1 Ce pz
21 0.347607 1 Ce py 22 0.338171 1 Ce pz
15 0.284255 1 Ce py 16 0.276539 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.103900D+00
MO Center= 1.4D-01, 3.8D-12, -2.4D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.426004 1 Ce pz 24 0.414441 1 Ce py
22 -0.347607 1 Ce pz 21 0.338171 1 Ce py
16 -0.284255 1 Ce pz 15 0.276539 1 Ce py
Vector 15 Occ=2.000000D+00 E=-7.422182D-01
MO Center= 1.3D+00, -3.1D-10, -2.9D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.504778 2 N s 126 0.415585 2 N s
23 -0.382073 1 Ce px 20 -0.246978 1 Ce px
14 -0.202540 1 Ce px 50 0.167730 1 Ce dxx
118 -0.167330 2 N s
Vector 16 Occ=2.000000D+00 E=-5.015234D-01
MO Center= 1.2D+00, 5.6D-10, 1.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.395551 1 Ce dxy 52 0.381876 1 Ce dxz
63 0.276042 1 Ce fxxy 64 0.266498 1 Ce fxxz
124 0.238835 2 N py 125 0.230578 2 N pz
83 0.202051 1 Ce fxxy 84 0.195066 1 Ce fxxz
73 0.193881 1 Ce fxxy 128 0.189775 2 N py
Vector 17 Occ=2.000000D+00 E=-5.015234D-01
MO Center= 1.2D+00, 2.6D-10, -9.9D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.395551 1 Ce dxz 51 0.381876 1 Ce dxy
64 -0.276042 1 Ce fxxz 63 0.266498 1 Ce fxxy
125 -0.238835 2 N pz 124 0.230578 2 N py
84 -0.202051 1 Ce fxxz 83 0.195066 1 Ce fxxy
74 -0.193881 1 Ce fxxz 129 -0.189775 2 N pz
Vector 18 Occ=2.000000D+00 E=-4.608243D-01
MO Center= 1.1D+00, -1.4D-09, -8.7D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.385710 1 Ce fxyy 67 -0.385710 1 Ce fxzz
50 0.374096 1 Ce dxx 123 -0.310581 2 N px
75 -0.267943 1 Ce fxyy 77 -0.267943 1 Ce fxzz
62 0.260909 1 Ce fxxx 127 -0.242678 2 N px
130 -0.237640 2 N s 85 -0.230184 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.856510D-01
MO Center= 1.4D-01, 3.8D-10, 4.5D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.917184 1 Ce fyzz 69 0.876042 1 Ce fyyz
80 0.630470 1 Ce fyzz 79 0.602189 1 Ce fyyz
90 0.525091 1 Ce fyzz 89 0.501537 1 Ce fyyz
68 -0.304936 1 Ce fyyy 71 -0.291257 1 Ce fzzz
100 0.271809 1 Ce fyzz 99 0.259616 1 Ce fyyz
Vector 20 Occ=0.000000D+00 E=-2.856510D-01
MO Center= 1.4D-01, 9.4D-10, 3.1D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.917184 1 Ce fyyz 70 -0.876042 1 Ce fyzz
79 0.630470 1 Ce fyyz 80 -0.602189 1 Ce fyzz
89 0.525091 1 Ce fyyz 90 -0.501537 1 Ce fyzz
71 -0.304936 1 Ce fzzz 68 0.291257 1 Ce fyyy
99 0.271809 1 Ce fyyz 100 -0.259616 1 Ce fyzz
Vector 21 Occ=0.000000D+00 E=-2.810569D-01
MO Center= -1.3D-01, 4.7D-09, 3.5D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.628738 1 Ce fxyy 67 0.628738 1 Ce fxzz
75 0.423909 1 Ce fxyy 77 0.423909 1 Ce fxzz
62 -0.420782 1 Ce fxxx 50 0.379819 1 Ce dxx
85 0.344193 1 Ce fxyy 87 0.344193 1 Ce fxzz
56 0.334018 1 Ce dxx 72 -0.291849 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.788581D-01
MO Center= -2.9D-02, 1.1D-08, 5.6D-10, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.924799 1 Ce fxyy 67 -0.924799 1 Ce fxzz
75 0.636401 1 Ce fxyy 77 -0.636401 1 Ce fxzz
85 0.539264 1 Ce fxyy 87 -0.539264 1 Ce fxzz
95 0.317686 1 Ce fxyy 97 -0.317686 1 Ce fxzz
53 -0.233288 1 Ce dyy 55 0.233288 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.787777D-01
MO Center= -2.9D-02, -1.4D-08, -1.5D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.848501 1 Ce fxyz 76 1.272242 1 Ce fxyz
86 1.078088 1 Ce fxyz 96 0.635413 1 Ce fxyz
54 -0.467488 1 Ce dyz 60 -0.346924 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.753213D-01
MO Center= -1.2D-01, -6.4D-09, 4.0D-09, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.799353 1 Ce fxxy 64 0.774020 1 Ce fxxz
73 0.548031 1 Ce fxxy 74 0.530663 1 Ce fxxz
83 0.473891 1 Ce fxxy 84 0.458873 1 Ce fxxz
51 -0.377954 1 Ce dxy 52 -0.365976 1 Ce dxz
57 -0.324552 1 Ce dxy 58 -0.314266 1 Ce dxz
Vector 25 Occ=0.000000D+00 E=-2.753213D-01
MO Center= -1.2D-01, 6.8D-10, -1.0D-08, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.799353 1 Ce fxxz 63 0.774020 1 Ce fxxy
74 -0.548031 1 Ce fxxz 73 0.530663 1 Ce fxxy
84 -0.473891 1 Ce fxxz 83 0.458873 1 Ce fxxy
52 0.377954 1 Ce dxz 51 -0.365976 1 Ce dxy
58 0.324552 1 Ce dxz 57 -0.314266 1 Ce dxy
Vector 26 Occ=0.000000D+00 E=-2.533574D-01
MO Center= -6.2D-01, 9.3D-09, 9.2D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.777478 1 Ce s 26 -0.530693 1 Ce px
23 0.253239 1 Ce px 5 0.231964 1 Ce s
8 -0.192201 1 Ce s 95 0.190033 1 Ce fxyy
97 0.190033 1 Ce fxzz 130 -0.178871 2 N s
4 -0.172908 1 Ce s 92 0.165644 1 Ce fxxx
Vector 27 Occ=0.000000D+00 E=-2.393964D-01
MO Center= 2.8D-01, -5.5D-10, -7.3D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.465277 1 Ce dyy 55 -0.465277 1 Ce dzz
65 0.446476 1 Ce fxyy 67 -0.446476 1 Ce fxzz
59 0.419301 1 Ce dyy 61 -0.419301 1 Ce dzz
75 0.308276 1 Ce fxyy 77 -0.308276 1 Ce fxzz
85 0.246813 1 Ce fxyy 87 -0.246813 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.393778D-01
MO Center= 2.8D-01, -1.6D-11, 1.7D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.930072 1 Ce dyz 66 0.894685 1 Ce fxyz
60 0.838258 1 Ce dyz 76 0.617838 1 Ce fxyz
86 0.494721 1 Ce fxyz 36 -0.265931 1 Ce dyz
48 0.192905 1 Ce dyz 42 -0.173109 1 Ce dyz
96 0.165247 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-1.671669D-01
MO Center= -1.7D-01, -4.2D-09, -3.6D-09, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.887297 1 Ce py 28 0.864586 1 Ce pz
30 0.520559 1 Ce py 31 0.507235 1 Ce pz
24 -0.441412 1 Ce py 25 -0.430114 1 Ce pz
93 -0.373759 1 Ce fxxy 94 -0.364193 1 Ce fxxz
98 -0.330143 1 Ce fyyy 100 -0.330178 1 Ce fyzz
Vector 30 Occ=0.000000D+00 E=-1.671669D-01
MO Center= -1.7D-01, -2.7D-10, -6.4D-10, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.887297 1 Ce pz 27 0.864586 1 Ce py
31 -0.520559 1 Ce pz 30 0.507235 1 Ce py
25 0.441412 1 Ce pz 24 -0.430114 1 Ce py
94 0.373759 1 Ce fxxz 93 -0.364193 1 Ce fxxy
99 0.330178 1 Ce fyyz 101 0.330143 1 Ce fzzz
Vector 31 Occ=0.000000D+00 E=-1.133612D-01
MO Center= -5.1D-01, -2.6D-09, -2.6D-09, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.973616 1 Ce s 130 -1.509933 2 N s
29 1.478783 1 Ce px 26 1.077430 1 Ce px
92 -0.467259 1 Ce fxxx 23 -0.438303 1 Ce px
95 -0.431835 1 Ce fxyy 97 -0.431835 1 Ce fxzz
126 0.262001 2 N s 10 -0.225696 1 Ce s
Vector 32 Occ=0.000000D+00 E=-7.576833D-02
MO Center= 3.8D-01, 1.1D-08, 1.1D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.414562 1 Ce s 10 -2.642922 1 Ce s
130 -0.596258 2 N s 56 -0.556160 1 Ce dxx
59 -0.462856 1 Ce dyy 61 -0.462856 1 Ce dzz
8 -0.366017 1 Ce s 126 0.293787 2 N s
50 -0.276371 1 Ce dxx 131 0.263127 2 N px
Vector 33 Occ=0.000000D+00 E=-5.965812D-02
MO Center= 5.1D-01, -9.3D-09, -9.4D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.874536 1 Ce dxy 58 0.846020 1 Ce dxz
30 0.682427 1 Ce py 31 0.660175 1 Ce pz
51 0.522331 1 Ce dxy 27 -0.513397 1 Ce py
52 0.505299 1 Ce dxz 28 -0.496656 1 Ce pz
63 0.387433 1 Ce fxxy 64 0.374799 1 Ce fxxz
Vector 34 Occ=0.000000D+00 E=-5.965812D-02
MO Center= 5.1D-01, -1.4D-11, 2.1D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 -0.874536 1 Ce dxz 57 0.846020 1 Ce dxy
31 -0.682427 1 Ce pz 30 0.660175 1 Ce py
52 -0.522331 1 Ce dxz 28 0.513397 1 Ce pz
51 0.505299 1 Ce dxy 27 -0.496656 1 Ce py
64 -0.387433 1 Ce fxxz 63 0.374799 1 Ce fxxy
Vector 35 Occ=0.000000D+00 E=-1.304117D-02
MO Center= 1.2D+00, 3.4D-09, 3.4D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.124880 2 N s 9 -3.645041 1 Ce s
26 -2.883687 1 Ce px 131 -2.211794 2 N px
56 -1.625748 1 Ce dxx 126 1.395286 2 N s
29 -1.310036 1 Ce px 10 0.910692 1 Ce s
95 0.849453 1 Ce fxyy 97 0.849453 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.722738D-02
MO Center= 1.7D+00, -3.6D-09, -3.4D-09, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.298973 2 N py 133 1.260048 2 N pz
27 -1.150061 1 Ce py 28 -1.115599 1 Ce pz
93 0.621917 1 Ce fxxy 94 0.603280 1 Ce fxxz
30 -0.592611 1 Ce py 31 -0.574853 1 Ce pz
98 0.475153 1 Ce fyyy 100 0.475163 1 Ce fyzz
Vector 37 Occ=0.000000D+00 E= 1.722738D-02
MO Center= 1.7D+00, 7.1D-11, -9.2D-11, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -1.298973 2 N pz 132 1.260048 2 N py
28 1.150061 1 Ce pz 27 -1.115599 1 Ce py
94 -0.621917 1 Ce fxxz 93 0.603280 1 Ce fxxy
31 0.592611 1 Ce pz 30 -0.574853 1 Ce py
99 -0.475163 1 Ce fyyz 101 -0.475153 1 Ce fzzz
Vector 38 Occ=0.000000D+00 E= 5.184801D-02
MO Center= 9.0D-01, -8.8D-10, -3.5D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.990070 2 N s 9 -3.368684 1 Ce s
126 -3.290921 2 N s 26 -2.105865 1 Ce px
29 -2.099321 1 Ce px 131 -1.874325 2 N px
95 0.949315 1 Ce fxyy 97 0.949315 1 Ce fxzz
59 -0.681806 1 Ce dyy 61 -0.681806 1 Ce dzz
Vector 39 Occ=0.000000D+00 E= 5.711640D-02
MO Center= 3.4D-01, 1.5D-09, 1.5D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.053029 1 Ce py 28 6.835160 1 Ce pz
93 -2.928204 1 Ce fxxy 94 -2.837751 1 Ce fxxz
98 -2.819280 1 Ce fyyy 100 -2.819256 1 Ce fyzz
99 -2.732169 1 Ce fyyz 101 -2.732192 1 Ce fzzz
24 -1.903625 1 Ce py 25 -1.844822 1 Ce pz
Vector 40 Occ=0.000000D+00 E= 5.711640D-02
MO Center= 3.4D-01, 1.8D-10, -2.8D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -7.053029 1 Ce pz 27 6.835160 1 Ce py
94 2.928204 1 Ce fxxz 93 -2.837751 1 Ce fxxy
99 2.819256 1 Ce fyyz 101 2.819280 1 Ce fzzz
98 -2.732192 1 Ce fyyy 100 -2.732169 1 Ce fyzz
25 1.903625 1 Ce pz 24 -1.844822 1 Ce py
Vector 41 Occ=0.000000D+00 E= 7.172555D-02
MO Center= 2.7D-01, -5.1D-10, -3.7D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.858534 1 Ce s 59 -4.276969 1 Ce dyy
61 -4.276969 1 Ce dzz 10 -3.049678 1 Ce s
56 -3.061686 1 Ce dxx 26 1.986896 1 Ce px
130 -1.896933 2 N s 8 -1.326172 1 Ce s
126 -1.211521 2 N s 127 0.882539 2 N px
Vector 42 Occ=0.000000D+00 E= 9.467018D-02
MO Center= 7.5D-01, -1.1D-10, -9.5D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.142064 1 Ce s 26 6.333139 1 Ce px
92 -3.162581 1 Ce fxxx 126 3.038750 2 N s
95 -2.788784 1 Ce fxyy 97 -2.788784 1 Ce fxzz
131 2.797005 2 N px 130 -2.762271 2 N s
56 -2.723729 1 Ce dxx 23 -2.432001 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.506102D-01
MO Center= 1.3D-01, 2.0D-10, 5.1D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060477 1 Ce dyy 61 -1.060477 1 Ce dzz
112 -0.491970 1 Ce gyyyy 116 0.491970 1 Ce gzzzz
105 -0.477171 1 Ce gxxyy 107 0.477171 1 Ce gxxzz
47 -0.305303 1 Ce dyy 49 0.305303 1 Ce dzz
53 -0.186482 1 Ce dyy 55 0.186482 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.506130D-01
MO Center= 1.3D-01, -3.0D-10, -9.0D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.120951 1 Ce dyz 113 -0.983933 1 Ce gyyyz
115 -0.983933 1 Ce gyzzz 106 -0.954338 1 Ce gxxyz
48 -0.610605 1 Ce dyz 54 -0.372971 1 Ce dyz
42 0.300129 1 Ce dyz 36 0.261406 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.352134D-01
MO Center= 3.8D-01, 3.3D-09, 3.2D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.292460 1 Ce dxy 58 2.222307 1 Ce dxz
27 1.392955 1 Ce py 28 1.350329 1 Ce pz
132 -1.118283 2 N py 133 -1.084062 2 N pz
108 -0.772852 1 Ce gxyyy 110 -0.772851 1 Ce gxyzz
109 -0.749201 1 Ce gxyyz 111 -0.749202 1 Ce gxzzz
Vector 46 Occ=0.000000D+00 E= 2.352134D-01
MO Center= 3.8D-01, 8.6D-11, 1.7D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 -2.292460 1 Ce dxz 57 2.222307 1 Ce dxy
28 -1.392955 1 Ce pz 27 1.350329 1 Ce py
133 1.118283 2 N pz 132 -1.084062 2 N py
109 0.772851 1 Ce gxyyz 111 0.772852 1 Ce gxzzz
108 -0.749202 1 Ce gxyyy 110 -0.749201 1 Ce gxyzz
Vector 47 Occ=0.000000D+00 E= 2.625199D-01
MO Center= 1.1D+00, -1.6D-09, -1.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 24.121690 1 Ce px 130 -14.532407 2 N s
95 -7.928787 1 Ce fxyy 97 -7.928787 1 Ce fxzz
92 -7.802490 1 Ce fxxx 23 -7.520021 1 Ce px
56 6.264748 1 Ce dxx 131 5.142273 2 N px
126 -4.111730 2 N s 9 3.756375 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.455368D-01
MO Center= 2.2D-01, -1.1D-10, -4.5D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909111 1 Ce fxyy 97 -1.909111 1 Ce fxzz
65 -0.488054 1 Ce fxyy 67 0.488054 1 Ce fxzz
85 -0.288383 1 Ce fxyy 87 0.288383 1 Ce fxzz
75 -0.236552 1 Ce fxyy 77 0.236552 1 Ce fxzz
Vector 49 Occ=0.000000D+00 E= 3.455595D-01
MO Center= 2.2D-01, 1.9D-10, 9.2D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.818213 1 Ce fxyz 66 -0.976168 1 Ce fxyz
86 -0.576934 1 Ce fxyz 76 -0.473251 1 Ce fxyz
106 -0.178268 1 Ce gxxyz
Vector 50 Occ=0.000000D+00 E= 3.539643D-01
MO Center= 4.1D-01, -5.9D-10, -6.5D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.515624 1 Ce px 92 -4.812595 1 Ce fxxx
9 -3.480223 1 Ce s 95 -2.957141 1 Ce fxyy
97 -2.957141 1 Ce fxzz 130 -2.565723 2 N s
59 2.287944 1 Ce dyy 61 2.287944 1 Ce dzz
23 -1.639707 1 Ce px 131 1.274581 2 N px
Vector 51 Occ=0.000000D+00 E= 3.577705D-01
MO Center= 1.2D-01, 1.5D-11, 1.5D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.811297 1 Ce fyyz 100 -1.608713 1 Ce fyzz
101 -0.603568 1 Ce fzzz 98 0.536062 1 Ce fyyy
69 -0.438609 1 Ce fyyz 70 0.389553 1 Ce fyzz
89 -0.256440 1 Ce fyyz 90 0.227758 1 Ce fyzz
79 -0.208673 1 Ce fyyz 80 0.185334 1 Ce fyzz
Vector 52 Occ=0.000000D+00 E= 3.577705D-01
MO Center= 1.2D-01, 2.4D-11, 2.4D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.811297 1 Ce fyzz 99 1.608713 1 Ce fyyz
98 -0.603568 1 Ce fyyy 101 -0.536062 1 Ce fzzz
70 -0.438609 1 Ce fyzz 69 -0.389553 1 Ce fyyz
90 -0.256440 1 Ce fyzz 89 -0.227758 1 Ce fyyz
80 -0.208673 1 Ce fyzz 79 -0.185334 1 Ce fyyz
Vector 53 Occ=0.000000D+00 E= 4.950579D-01
MO Center= -1.1D-01, 5.3D-09, 5.2D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.052830 1 Ce s 126 6.656703 2 N s
56 -6.095368 1 Ce dxx 59 -3.951055 1 Ce dyy
61 -3.951055 1 Ce dzz 92 -3.420038 1 Ce fxxx
127 -2.854979 2 N px 8 -2.012671 1 Ce s
10 -1.935624 1 Ce s 50 -1.853909 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.099620D-01
MO Center= 1.8D-01, -3.0D-09, -3.0D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.166734 1 Ce fxxy 94 2.109406 1 Ce fxxz
27 1.444599 1 Ce py 28 1.406377 1 Ce pz
57 1.160883 1 Ce dxy 58 1.130168 1 Ce dxz
98 -1.030643 1 Ce fyyy 100 -1.030517 1 Ce fyzz
99 -1.003251 1 Ce fyyz 101 -1.003374 1 Ce fzzz
Vector 55 Occ=0.000000D+00 E= 5.099620D-01
MO Center= 1.8D-01, -1.5D-12, -5.5D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -2.166734 1 Ce fxxz 93 2.109406 1 Ce fxxy
28 -1.444599 1 Ce pz 27 1.406377 1 Ce py
58 -1.160883 1 Ce dxz 57 1.130168 1 Ce dxy
99 1.030517 1 Ce fyyz 101 1.030643 1 Ce fzzz
98 -1.003374 1 Ce fyyy 100 -1.003251 1 Ce fyzz
Vector 56 Occ=0.000000D+00 E= 5.464677D-01
MO Center= 3.6D-01, -2.4D-09, -2.3D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 12.598549 1 Ce py 28 12.315355 1 Ce pz
93 -6.735124 1 Ce fxxy 98 -6.624481 1 Ce fyyy
100 -6.624458 1 Ce fyzz 94 -6.583730 1 Ce fxxz
99 -6.475551 1 Ce fyyz 101 -6.475574 1 Ce fzzz
24 -1.627576 1 Ce py 25 -1.590991 1 Ce pz
Vector 57 Occ=0.000000D+00 E= 5.464677D-01
MO Center= 3.6D-01, -4.7D-11, -7.1D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -12.598549 1 Ce pz 27 12.315355 1 Ce py
94 6.735124 1 Ce fxxz 99 6.624458 1 Ce fyyz
101 6.624481 1 Ce fzzz 93 -6.583730 1 Ce fxxy
98 -6.475574 1 Ce fyyy 100 -6.475551 1 Ce fyzz
25 1.627576 1 Ce pz 24 -1.590991 1 Ce py
Vector 58 Occ=0.000000D+00 E= 5.731220D-01
MO Center= 1.6D+00, 1.1D-10, 3.8D-12, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.264957 2 N s 130 -6.240277 2 N s
9 5.608890 1 Ce s 122 -4.039083 2 N s
26 2.492159 1 Ce px 140 -2.176627 2 N dxx
143 -2.002868 2 N dyy 145 -2.002868 2 N dzz
95 -1.833912 1 Ce fxyy 97 -1.833912 1 Ce fxzz
Vector 59 Occ=0.000000D+00 E= 6.513212D-01
MO Center= 1.7D+00, -1.4D-10, -1.1D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.456569 1 Ce py 28 3.350299 1 Ce pz
98 -1.761303 1 Ce fyyy 100 -1.761293 1 Ce fyzz
99 -1.707143 1 Ce fyyz 101 -1.707153 1 Ce fzzz
128 -1.662487 2 N py 129 -1.611375 2 N pz
103 0.956928 1 Ce gxxxy 104 0.927508 1 Ce gxxxz
Vector 60 Occ=0.000000D+00 E= 6.513212D-01
MO Center= 1.7D+00, -5.8D-11, 1.2D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -3.456569 1 Ce pz 27 3.350299 1 Ce py
99 1.761293 1 Ce fyyz 101 1.761303 1 Ce fzzz
98 -1.707153 1 Ce fyyy 100 -1.707143 1 Ce fyzz
129 1.662487 2 N pz 128 -1.611375 2 N py
104 -0.956928 1 Ce gxxxz 103 0.927508 1 Ce gxxxy
Vector 61 Occ=0.000000D+00 E= 6.543414D-01
MO Center= 1.4D+00, -4.1D-11, -3.9D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.968685 1 Ce px 95 -7.458237 1 Ce fxyy
97 -7.458237 1 Ce fxzz 92 -6.951871 1 Ce fxxx
23 -5.749673 1 Ce px 126 4.539538 2 N s
127 -3.851503 2 N px 130 -2.452960 2 N s
131 1.934273 2 N px 9 1.697890 1 Ce s
Vector 62 Occ=0.000000D+00 E= 7.919609D-01
MO Center= 7.0D-01, -8.3D-10, -8.4D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 41.981428 1 Ce px 95 -17.265297 1 Ce fxyy
97 -17.265297 1 Ce fxzz 92 -15.166531 1 Ce fxxx
130 -13.722938 2 N s 126 -10.214504 2 N s
23 -9.827868 1 Ce px 56 7.148537 1 Ce dxx
9 4.186167 1 Ce s 131 4.189477 2 N px
Vector 63 Occ=0.000000D+00 E= 8.988871D-01
MO Center= 9.4D-01, -9.7D-11, -2.3D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.732002 1 Ce gxxyz 96 -1.341854 1 Ce fxyz
144 1.257889 2 N dyz 54 -0.525961 1 Ce dyz
60 -0.267783 1 Ce dyz 113 -0.220217 1 Ce gyyyz
115 -0.220217 1 Ce gyzzz
Vector 64 Occ=0.000000D+00 E= 8.988874D-01
MO Center= 9.4D-01, 4.8D-11, -9.5D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.866011 1 Ce gxxyy 107 -1.866011 1 Ce gxxzz
95 -0.670918 1 Ce fxyy 97 0.670918 1 Ce fxzz
143 0.628947 2 N dyy 145 -0.628947 2 N dzz
53 -0.263008 1 Ce dyy 55 0.263008 1 Ce dzz
Vector 65 Occ=0.000000D+00 E= 9.002524D-01
MO Center= -3.0D-02, -8.9D-12, -7.3D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.383580 2 N s 92 -4.436862 1 Ce fxxx
56 -2.341358 1 Ce dxx 105 -1.958412 1 Ce gxxyy
107 -1.958412 1 Ce gxxzz 127 -1.940561 2 N px
50 -1.660360 1 Ce dxx 95 -1.429478 1 Ce fxyy
97 -1.429478 1 Ce fxzz 85 -1.379829 1 Ce fxyy
Vector 66 Occ=0.000000D+00 E= 1.111461D+00
MO Center= 1.4D-01, -8.9D-11, 2.1D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Ce gyyyz 115 -2.958040 1 Ce gyzzz
Vector 67 Occ=0.000000D+00 E= 1.111470D+00
MO Center= 1.4D-01, -1.0D-10, 4.3D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.364594 1 Ce gyyzz 112 -0.775724 1 Ce gyyyy
116 -0.775724 1 Ce gzzzz 8 -0.329201 1 Ce s
7 -0.172208 1 Ce s 50 0.153375 1 Ce dxx
Vector 68 Occ=0.000000D+00 E= 1.113661D+00
MO Center= 1.7D-01, -7.3D-11, -1.6D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.692551 1 Ce gxyzz 109 -2.632497 1 Ce gxyyz
108 -1.897582 1 Ce gxyyy 111 0.877529 1 Ce gxzzz
Vector 69 Occ=0.000000D+00 E= 1.113661D+00
MO Center= 1.7D-01, -7.2D-11, -1.4D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.692551 1 Ce gxyyz 110 2.632497 1 Ce gxyzz
111 -1.897582 1 Ce gxzzz 108 -0.877529 1 Ce gxyyy
Vector 70 Occ=0.000000D+00 E= 1.165795D+00
MO Center= 1.4D-01, -9.3D-11, -2.3D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 6.522632 1 Ce dyz 113 -5.637367 1 Ce gyyyz
115 -5.637367 1 Ce gyzzz 106 -4.294814 1 Ce gxxyz
60 1.391286 1 Ce dyz 48 -0.996857 1 Ce dyz
36 -0.570568 1 Ce dyz 42 0.182451 1 Ce dyz
Vector 71 Occ=0.000000D+00 E= 1.165801D+00
MO Center= 1.4D-01, -3.7D-11, -6.9D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.261300 1 Ce dyy 55 -3.261300 1 Ce dzz
112 -2.818671 1 Ce gyyyy 116 2.818671 1 Ce gzzzz
105 -2.147424 1 Ce gxxyy 107 2.147424 1 Ce gxxzz
59 0.695638 1 Ce dyy 61 -0.695638 1 Ce dzz
47 -0.498418 1 Ce dyy 49 0.498418 1 Ce dzz
Vector 72 Occ=0.000000D+00 E= 1.228233D+00
MO Center= 2.9D-01, 1.5D-10, 3.4D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.325587 1 Ce gxyyy 110 4.325640 1 Ce gxyzz
109 4.194305 1 Ce gxyyz 111 4.194253 1 Ce gxzzz
51 -3.703419 1 Ce dxy 52 -3.590975 1 Ce dxz
103 2.020838 1 Ce gxxxy 104 1.959481 1 Ce gxxxz
57 -1.208247 1 Ce dxy 58 -1.171562 1 Ce dxz
Vector 73 Occ=0.000000D+00 E= 1.228233D+00
MO Center= 2.9D-01, -5.5D-11, 7.4D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.325640 1 Ce gxyyz 111 -4.325587 1 Ce gxzzz
108 4.194253 1 Ce gxyyy 110 4.194305 1 Ce gxyzz
52 3.703419 1 Ce dxz 51 -3.590975 1 Ce dxy
104 -2.020838 1 Ce gxxxz 103 1.959481 1 Ce gxxxy
58 1.208247 1 Ce dxz 57 -1.171562 1 Ce dxy
Vector 74 Occ=0.000000D+00 E= 1.261472D+00
MO Center= 8.6D-01, -1.3D-11, -2.3D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.826192 1 Ce dxy 103 -2.819212 1 Ce gxxxy
52 2.738677 1 Ce dxz 104 -2.731913 1 Ce gxxxz
108 -1.310078 1 Ce gxyyy 110 -1.310070 1 Ce gxyzz
109 -1.269503 1 Ce gxyyz 111 -1.269511 1 Ce gxzzz
141 1.036637 2 N dxy 142 1.004537 2 N dxz
Vector 75 Occ=0.000000D+00 E= 1.261472D+00
MO Center= 8.6D-01, -3.4D-11, -2.2D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.826192 1 Ce dxz 104 2.819212 1 Ce gxxxz
51 2.738677 1 Ce dxy 103 -2.731913 1 Ce gxxxy
109 1.310070 1 Ce gxyyz 111 1.310078 1 Ce gxzzz
108 -1.269511 1 Ce gxyyy 110 -1.269503 1 Ce gxyzz
142 -1.036637 2 N dxz 141 1.004537 2 N dxy
Vector 76 Occ=0.000000D+00 E= 1.317268D+00
MO Center= 3.6D-01, -7.4D-11, -7.3D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.389063 2 N s 105 -3.958820 1 Ce gxxyy
107 -3.958820 1 Ce gxxzz 9 3.244809 1 Ce s
114 2.935509 1 Ce gyyzz 26 -2.616922 1 Ce px
53 -2.176868 1 Ce dyy 55 -2.176868 1 Ce dzz
23 -2.153578 1 Ce px 122 -2.100256 2 N s
Vector 77 Occ=0.000000D+00 E= 1.411145D+00
MO Center= 8.5D-01, -8.0D-11, -3.3D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.583923 1 Ce gxxyz 144 -1.735776 2 N dyz
96 1.693252 1 Ce fxyz 54 -1.024578 1 Ce dyz
48 0.185108 1 Ce dyz
Vector 78 Occ=0.000000D+00 E= 1.411145D+00
MO Center= 8.5D-01, 7.5D-12, -2.4D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.791946 1 Ce gxxyy 107 -3.791946 1 Ce gxxzz
143 -0.867886 2 N dyy 145 0.867886 2 N dzz
95 0.846609 1 Ce fxyy 97 -0.846609 1 Ce fxzz
53 -0.512262 1 Ce dyy 55 0.512262 1 Ce dzz
Vector 79 Occ=0.000000D+00 E= 1.544871D+00
MO Center= 5.6D-01, 6.3D-10, 6.0D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.538980 2 N s 127 -5.768216 2 N px
9 4.901084 1 Ce s 56 -4.916962 1 Ce dxx
26 -4.407607 1 Ce px 92 -4.232467 1 Ce fxxx
102 -4.147105 1 Ce gxxxx 23 -2.749604 1 Ce px
53 -2.500214 1 Ce dyy 55 -2.500214 1 Ce dzz
Vector 80 Occ=0.000000D+00 E= 1.610760D+00
MO Center= 1.5D-01, 2.6D-10, 2.9D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.249287 1 Ce py 28 10.030474 1 Ce pz
93 -8.165736 1 Ce fxxy 94 -7.991405 1 Ce fxxz
98 -6.310344 1 Ce fyyy 100 -6.310302 1 Ce fyzz
24 6.174600 1 Ce py 99 -6.175583 1 Ce fyyz
101 -6.175624 1 Ce fzzz 25 6.042778 1 Ce pz
Vector 81 Occ=0.000000D+00 E= 1.610760D+00
MO Center= 1.5D-01, -1.7D-11, -1.7D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -10.249287 1 Ce pz 27 10.030474 1 Ce py
94 8.165736 1 Ce fxxz 93 -7.991405 1 Ce fxxy
99 6.310302 1 Ce fyyz 101 6.310344 1 Ce fzzz
25 -6.174600 1 Ce pz 98 -6.175624 1 Ce fyyy
100 -6.175582 1 Ce fyzz 24 6.042778 1 Ce py
Vector 82 Occ=0.000000D+00 E= 1.673918D+00
MO Center= 3.6D-01, -1.0D-09, -8.6D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.990147 1 Ce py 28 5.812207 1 Ce pz
103 4.180009 1 Ce gxxxy 24 4.081021 1 Ce py
98 -4.070077 1 Ce fyyy 100 -4.070215 1 Ce fyzz
104 4.055840 1 Ce gxxxz 25 3.959792 1 Ce pz
99 -3.949307 1 Ce fyyz 101 -3.949173 1 Ce fzzz
Vector 83 Occ=0.000000D+00 E= 1.673918D+00
MO Center= 3.6D-01, -3.9D-11, -1.8D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -5.990147 1 Ce pz 27 5.812207 1 Ce py
104 -4.180009 1 Ce gxxxz 25 -4.081021 1 Ce pz
99 4.070215 1 Ce fyyz 101 4.070077 1 Ce fzzz
103 4.055840 1 Ce gxxxy 24 3.959792 1 Ce py
98 -3.949174 1 Ce fyyy 100 -3.949307 1 Ce fyzz
Vector 84 Occ=0.000000D+00 E= 1.797146D+00
MO Center= 8.4D-01, -2.0D-10, -2.1D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 26.556861 1 Ce px 95 -14.904923 1 Ce fxyy
97 -14.904923 1 Ce fxzz 92 -11.396584 1 Ce fxxx
130 -7.441599 2 N s 82 -6.047471 1 Ce fxxx
85 -4.909236 1 Ce fxyy 87 -4.909236 1 Ce fxzz
23 4.134158 1 Ce px 126 3.225385 2 N s
Vector 85 Occ=0.000000D+00 E= 1.799239D+00
MO Center= 1.4D-01, 3.9D-11, 6.3D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.250879 1 Ce fyyz 90 -2.066602 1 Ce fyzz
99 -1.105142 1 Ce fyyz 100 1.014665 1 Ce fyzz
69 -0.761685 1 Ce fyyz 91 -0.750050 1 Ce fzzz
70 0.699327 1 Ce fyzz 88 0.688644 1 Ce fyyy
79 -0.650912 1 Ce fyyz 80 0.597622 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.799239D+00
MO Center= 1.4D-01, 2.1D-11, 1.5D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.250879 1 Ce fyzz 89 2.066602 1 Ce fyyz
100 -1.105142 1 Ce fyzz 99 -1.014665 1 Ce fyyz
70 -0.761685 1 Ce fyzz 88 -0.750050 1 Ce fyyy
69 -0.699327 1 Ce fyyz 91 -0.688644 1 Ce fzzz
80 -0.650912 1 Ce fyzz 79 -0.597622 1 Ce fyyz
Vector 87 Occ=0.000000D+00 E= 1.810337D+00
MO Center= 1.4D-01, 2.4D-10, 1.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.500791 1 Ce fxyy 87 -2.500791 1 Ce fxzz
95 -1.280115 1 Ce fxyy 97 1.280115 1 Ce fxzz
65 -0.842690 1 Ce fxyy 67 0.842690 1 Ce fxzz
75 -0.726540 1 Ce fxyy 77 0.726540 1 Ce fxzz
Vector 88 Occ=0.000000D+00 E= 1.810403D+00
MO Center= 1.4D-01, -3.2D-10, -1.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.001632 1 Ce fxyz 96 -2.560171 1 Ce fxyz
66 -1.685372 1 Ce fxyz 76 -1.453325 1 Ce fxyz
106 -0.294416 1 Ce gxxyz
Vector 89 Occ=0.000000D+00 E= 1.845293D+00
MO Center= 7.5D-01, -5.0D-11, -5.8D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 27.557295 1 Ce px 92 -13.732991 1 Ce fxxx
95 -12.570997 1 Ce fxyy 97 -12.570997 1 Ce fxzz
126 -10.872024 2 N s 130 -5.354241 2 N s
50 5.012701 1 Ce dxx 85 -4.265716 1 Ce fxyy
87 -4.265716 1 Ce fxzz 82 -4.095441 1 Ce fxxx
Vector 90 Occ=0.000000D+00 E= 2.049027D+00
MO Center= 1.8D+00, 3.3D-09, 3.2D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.852210 2 N s 140 -3.388878 2 N dxx
9 2.438917 1 Ce s 130 -2.249553 2 N s
50 2.094620 1 Ce dxx 143 -1.904001 2 N dyy
145 -1.904001 2 N dzz 26 -1.790888 1 Ce px
23 1.522973 1 Ce px 95 1.413022 1 Ce fxyy
Vector 91 Occ=0.000000D+00 E= 2.070932D+00
MO Center= 8.8D-01, -2.0D-09, -2.0D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.170904 1 Ce gxxxy 104 3.110683 1 Ce gxxxz
141 1.827750 2 N dxy 142 1.793038 2 N dxz
83 1.545066 1 Ce fxxy 84 1.515722 1 Ce fxxz
24 1.358833 1 Ce py 25 1.333026 1 Ce pz
128 -1.114244 2 N py 129 -1.093082 2 N pz
Vector 92 Occ=0.000000D+00 E= 2.070932D+00
MO Center= 8.8D-01, -8.9D-12, 1.7D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -3.170904 1 Ce gxxxz 103 3.110683 1 Ce gxxxy
142 -1.827750 2 N dxz 141 1.793038 2 N dxy
84 -1.545066 1 Ce fxxz 83 1.515722 1 Ce fxxy
25 -1.358833 1 Ce pz 24 1.333026 1 Ce py
129 1.114244 2 N pz 128 -1.093082 2 N py
Vector 93 Occ=0.000000D+00 E= 2.346104D+00
MO Center= 3.6D-01, 3.3D-10, 3.4D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.674195 1 Ce px 85 -3.687419 1 Ce fxyy
87 -3.687419 1 Ce fxzz 105 -3.397203 1 Ce gxxyy
107 -3.397203 1 Ce gxxzz 8 2.942434 1 Ce s
114 -2.789325 1 Ce gyyzz 9 -2.097226 1 Ce s
126 1.882981 2 N s 50 1.675059 1 Ce dxx
Vector 94 Occ=0.000000D+00 E= 2.470647D+00
MO Center= 3.7D-01, 2.1D-10, 2.1D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.900537 1 Ce px 126 -10.024124 2 N s
102 5.911650 1 Ce gxxxx 95 -5.698757 1 Ce fxyy
97 -5.698757 1 Ce fxzz 23 4.659608 1 Ce px
127 3.833236 2 N px 130 -3.778556 2 N s
85 -3.617678 1 Ce fxyy 87 -3.617678 1 Ce fxzz
Vector 95 Occ=0.000000D+00 E= 3.603599D+00
MO Center= 1.4D-01, 6.2D-10, 8.7D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.481152 1 Ce dyz 106 -7.522768 1 Ce gxxyz
113 -7.437173 1 Ce gyyyz 115 -7.437173 1 Ce gyzzz
48 -6.568887 1 Ce dyz 42 1.756730 1 Ce dyz
60 0.795130 1 Ce dyz 36 0.611631 1 Ce dyz
Vector 96 Occ=0.000000D+00 E= 3.603610D+00
MO Center= 1.4D-01, -6.9D-10, -1.9D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.240576 1 Ce dyy 55 -6.240576 1 Ce dzz
105 -3.761379 1 Ce gxxyy 107 3.761379 1 Ce gxxzz
112 -3.718590 1 Ce gyyyy 116 3.718590 1 Ce gzzzz
47 -3.284438 1 Ce dyy 49 3.284438 1 Ce dzz
41 0.878359 1 Ce dyy 43 -0.878359 1 Ce dzz
Vector 97 Occ=0.000000D+00 E= 3.654592D+00
MO Center= 2.8D-01, -7.6D-10, -9.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.015551 1 Ce dxy 52 8.738927 1 Ce dxz
103 -5.825103 1 Ce gxxxy 104 -5.646371 1 Ce gxxxz
108 -5.374683 1 Ce gxyyy 110 -5.374684 1 Ce gxyzz
109 -5.209772 1 Ce gxyyz 111 -5.209772 1 Ce gxzzz
45 -4.662261 1 Ce dxy 46 -4.519209 1 Ce dxz
Vector 98 Occ=0.000000D+00 E= 3.654592D+00
MO Center= 2.8D-01, 1.5D-10, 3.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -9.015551 1 Ce dxz 51 8.738927 1 Ce dxy
104 5.825103 1 Ce gxxxz 103 -5.646371 1 Ce gxxxy
109 5.374684 1 Ce gxyyz 111 5.374683 1 Ce gxzzz
108 -5.209772 1 Ce gxyyy 110 -5.209772 1 Ce gxyzz
46 4.662261 1 Ce dxz 45 -4.519209 1 Ce dxy
Vector 99 Occ=0.000000D+00 E= 3.707334D+00
MO Center= 6.4D-01, 2.1D-10, 2.2D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 16.493154 1 Ce px 23 13.388218 1 Ce px
82 -12.124978 1 Ce fxxx 85 -11.650795 1 Ce fxyy
87 -11.650795 1 Ce fxzz 95 -9.714330 1 Ce fxyy
97 -9.714330 1 Ce fxzz 92 -8.777384 1 Ce fxxx
20 6.952743 1 Ce px 17 -4.312503 1 Ce px
Vector 100 Occ=0.000000D+00 E= 3.719483D+00
MO Center= 7.3D-02, -7.5D-10, -1.1D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.675677 1 Ce py 25 13.222897 1 Ce pz
83 -10.049356 1 Ce fxxy 88 -10.098867 1 Ce fyyy
90 -10.098864 1 Ce fyzz 84 -9.716637 1 Ce fxxz
89 -9.764506 1 Ce fyyz 91 -9.764509 1 Ce fzzz
27 8.561342 1 Ce py 28 8.277889 1 Ce pz
Vector 101 Occ=0.000000D+00 E= 3.719483D+00
MO Center= 7.3D-02, -5.1D-11, 3.3D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -13.675677 1 Ce pz 24 13.222897 1 Ce py
84 10.049356 1 Ce fxxz 89 10.098864 1 Ce fyyz
91 10.098867 1 Ce fzzz 83 -9.716637 1 Ce fxxy
88 -9.764509 1 Ce fyyy 90 -9.764506 1 Ce fyzz
28 -8.561342 1 Ce pz 27 8.277889 1 Ce py
Vector 102 Occ=0.000000D+00 E= 3.917453D+00
MO Center= 1.6D+00, -8.1D-12, -1.1D-11, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.291383 2 N py 125 1.255423 2 N pz
93 -1.085169 1 Ce fxxy 94 -1.054952 1 Ce fxxz
103 -0.971619 1 Ce gxxxy 104 -0.944564 1 Ce gxxxz
120 -0.935321 2 N py 121 -0.909276 2 N pz
51 -0.829304 1 Ce dxy 108 0.827719 1 Ce gxyyy
Vector 103 Occ=0.000000D+00 E= 3.917453D+00
MO Center= 1.6D+00, -1.2D-12, 4.2D-12, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -1.291383 2 N pz 124 1.255423 2 N py
94 1.085169 1 Ce fxxz 93 -1.054952 1 Ce fxxy
104 0.971619 1 Ce gxxxz 103 -0.944564 1 Ce gxxxy
121 0.935321 2 N pz 120 -0.909276 2 N py
52 0.829304 1 Ce dxz 109 -0.827719 1 Ce gxyyz
Vector 104 Occ=0.000000D+00 E= 3.981509D+00
MO Center= -1.7D-01, -3.3D-11, -3.3D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.097274 1 Ce px 92 -10.453649 1 Ce fxxx
23 10.063924 1 Ce px 95 -9.652204 1 Ce fxyy
97 -9.652204 1 Ce fxzz 85 -9.142416 1 Ce fxyy
87 -9.142416 1 Ce fxzz 82 -8.494801 1 Ce fxxx
50 8.351637 1 Ce dxx 102 -5.461150 1 Ce gxxxx
Vector 105 Occ=0.000000D+00 E= 4.717091D+00
MO Center= 1.8D+00, -1.1D-12, -4.1D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.979097 2 N dyz 144 -1.149144 2 N dyz
106 0.983945 1 Ce gxxyz 96 0.644498 1 Ce fxyz
54 -0.314965 1 Ce dyz 76 -0.155994 1 Ce fxyz
Vector 106 Occ=0.000000D+00 E= 4.717092D+00
MO Center= 1.8D+00, -2.1D-14, -1.4D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.989548 2 N dyy 139 -0.989548 2 N dzz
143 -0.574571 2 N dyy 145 0.574571 2 N dzz
105 0.491972 1 Ce gxxyy 107 -0.491972 1 Ce gxxzz
95 0.322243 1 Ce fxyy 97 -0.322243 1 Ce fxzz
53 -0.157482 1 Ce dyy 55 0.157482 1 Ce dzz
Vector 107 Occ=0.000000D+00 E= 4.911429D+00
MO Center= 1.6D+00, -1.3D-12, -2.7D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.496112 1 Ce px 23 6.145457 1 Ce px
126 -4.476897 2 N s 95 -3.422229 1 Ce fxyy
97 -3.422229 1 Ce fxzz 123 3.249493 2 N px
50 2.874884 1 Ce dxx 127 2.766140 2 N px
20 -2.751465 1 Ce px 85 -2.580629 1 Ce fxyy
Vector 108 Occ=0.000000D+00 E= 4.981462D+00
MO Center= 1.7D+00, 8.1D-12, 5.7D-12, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.269015 1 Ce gxxxy 104 2.199162 1 Ce gxxxz
51 -1.851311 1 Ce dxy 52 -1.794318 1 Ce dxz
141 1.502047 2 N dxy 135 -1.457605 2 N dxy
142 1.455806 2 N dxz 136 -1.412732 2 N dxz
108 1.383833 1 Ce gxyyy 110 1.383833 1 Ce gxyzz
Vector 109 Occ=0.000000D+00 E= 4.981462D+00
MO Center= 1.7D+00, -2.5D-12, 3.2D-12, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.269015 1 Ce gxxxz 103 2.199162 1 Ce gxxxy
52 1.851311 1 Ce dxz 51 -1.794318 1 Ce dxy
142 -1.502047 2 N dxz 136 1.457605 2 N dxz
141 1.455806 2 N dxy 135 -1.412732 2 N dxy
109 -1.383833 1 Ce gxyyz 111 -1.383833 1 Ce gxzzz
Vector 110 Occ=0.000000D+00 E= 5.417809D+00
MO Center= 1.4D+00, 2.0D-11, 1.7D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.389791 2 N s 26 6.115384 1 Ce px
23 5.306657 1 Ce px 82 -3.943255 1 Ce fxxx
85 -3.898409 1 Ce fxyy 87 -3.898409 1 Ce fxzz
20 2.651201 1 Ce px 95 -2.538830 1 Ce fxyy
97 -2.538830 1 Ce fxzz 127 2.406935 2 N px
Vector 111 Occ=0.000000D+00 E= 6.159822D+00
MO Center= 1.4D-01, -1.4D-11, -4.6D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.984011 1 Ce fyyz 80 -2.007471 1 Ce fyzz
69 -1.913609 1 Ce fyyz 89 -1.863182 1 Ce fyyz
70 1.287366 1 Ce fyzz 90 1.253442 1 Ce fyzz
81 -0.994159 1 Ce fzzz 78 0.668813 1 Ce fyyy
71 0.637532 1 Ce fzzz 91 0.620559 1 Ce fzzz
Vector 112 Occ=0.000000D+00 E= 6.159822D+00
MO Center= 1.4D-01, -8.4D-12, -1.5D-11, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.984011 1 Ce fyzz 79 2.007471 1 Ce fyyz
70 -1.913609 1 Ce fyzz 90 -1.863182 1 Ce fyzz
69 -1.287366 1 Ce fyyz 89 -1.253442 1 Ce fyyz
78 -0.994159 1 Ce fyyy 81 -0.668813 1 Ce fzzz
68 0.637532 1 Ce fyyy 88 0.620559 1 Ce fyyy
Vector 113 Occ=0.000000D+00 E= 6.178189D+00
MO Center= 1.4D-01, 1.4D-11, 2.3D-11, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.934839 1 Ce fxyy 77 -2.934839 1 Ce fxzz
65 -1.882688 1 Ce fxyy 67 1.882688 1 Ce fxzz
85 -1.834114 1 Ce fxyy 87 1.834114 1 Ce fxzz
95 0.589157 1 Ce fxyy 97 -0.589157 1 Ce fxzz
Vector 114 Occ=0.000000D+00 E= 6.178465D+00
MO Center= 1.4D-01, 1.9D-12, -7.8D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.869593 1 Ce fxyz 66 -3.765493 1 Ce fxyz
86 -3.668115 1 Ce fxyz 96 1.178271 1 Ce fxyz
Vector 115 Occ=0.000000D+00 E= 6.327319D+00
MO Center= 1.8D-01, -5.5D-11, -7.6D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.703753 1 Ce fxxy 74 2.621009 1 Ce fxxz
83 -1.811379 1 Ce fxxy 84 -1.755945 1 Ce fxxz
63 -1.691612 1 Ce fxxy 64 -1.639844 1 Ce fxxz
78 -0.692342 1 Ce fyyy 80 -0.690532 1 Ce fyzz
79 -0.669400 1 Ce fyyz 81 -0.671154 1 Ce fzzz
Vector 116 Occ=0.000000D+00 E= 6.327319D+00
MO Center= 1.8D-01, -6.7D-12, 3.0D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -2.703753 1 Ce fxxz 73 2.621009 1 Ce fxxy
84 1.811379 1 Ce fxxz 83 -1.755945 1 Ce fxxy
64 1.691612 1 Ce fxxz 63 -1.639844 1 Ce fxxy
79 0.690532 1 Ce fyyz 81 0.692342 1 Ce fzzz
78 -0.671154 1 Ce fyyy 80 -0.669400 1 Ce fyzz
Vector 117 Occ=0.000000D+00 E= 6.876244D+00
MO Center= 3.9D-01, -1.3D-11, -1.9D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.328497 1 Ce px 85 -2.814550 1 Ce fxyy
87 -2.814550 1 Ce fxzz 75 2.532859 1 Ce fxyy
77 2.532859 1 Ce fxzz 50 2.207150 1 Ce dxx
123 1.850213 2 N px 122 -1.825982 2 N s
20 -1.691271 1 Ce px 72 -1.496318 1 Ce fxxx
Vector 118 Occ=0.000000D+00 E= 7.327547D+00
MO Center= 5.5D-02, -4.3D-09, -4.3D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.948696 2 N s 105 -4.495221 1 Ce gxxyy
107 -4.495221 1 Ce gxxzz 44 -3.762767 1 Ce dxx
8 3.303623 1 Ce s 102 -3.194363 1 Ce gxxxx
20 3.162874 1 Ce px 26 -3.148913 1 Ce px
47 -3.144678 1 Ce dyy 49 -3.144678 1 Ce dzz
Vector 119 Occ=0.000000D+00 E= 7.845358D+00
MO Center= 1.4D-01, 4.4D-09, 1.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 22.890096 1 Ce py 24 17.287876 1 Ce py
83 -15.520479 1 Ce fxxy 88 -15.557773 1 Ce fyyy
90 -15.557755 1 Ce fyzz 18 -11.780107 1 Ce py
27 7.664593 1 Ce py 73 -6.448931 1 Ce fxxy
78 -6.417237 1 Ce fyyy 80 -6.417261 1 Ce fyzz
Vector 120 Occ=0.000000D+00 E= 7.845358D+00
MO Center= 1.4D-01, -6.5D-10, 2.6D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 22.890096 1 Ce pz 25 17.287876 1 Ce pz
84 -15.520479 1 Ce fxxz 89 -15.557755 1 Ce fyyz
91 -15.557773 1 Ce fzzz 19 -11.780107 1 Ce pz
28 7.664593 1 Ce pz 74 -6.448931 1 Ce fxxz
79 -6.417261 1 Ce fyyz 81 -6.417237 1 Ce fzzz
Vector 121 Occ=0.000000D+00 E= 8.054504D+00
MO Center= 2.7D-01, 1.3D-10, 1.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.436717 1 Ce px 23 18.191849 1 Ce px
82 -17.919183 1 Ce fxxx 26 17.624939 1 Ce px
85 -17.598026 1 Ce fxyy 87 -17.598026 1 Ce fxzz
17 -12.976912 1 Ce px 95 -10.019573 1 Ce fxyy
97 -10.019573 1 Ce fxzz 92 -9.263315 1 Ce fxxx
Vector 122 Occ=0.000000D+00 E= 1.028349D+01
MO Center= 1.4D-01, -2.5D-11, 1.2D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.743390 1 Ce dyz 48 -7.415966 1 Ce dyz
42 7.076610 1 Ce dyz 106 -4.893975 1 Ce gxxyz
113 -4.848492 1 Ce gyyyz 115 -4.848492 1 Ce gyzzz
36 -3.491800 1 Ce dyz 60 0.413023 1 Ce dyz
Vector 123 Occ=0.000000D+00 E= 1.028351D+01
MO Center= 1.4D-01, -2.4D-11, -4.9D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.371708 1 Ce dyy 55 -4.371708 1 Ce dzz
47 -3.707989 1 Ce dyy 49 3.707989 1 Ce dzz
41 3.538307 1 Ce dyy 43 -3.538307 1 Ce dzz
105 -2.446995 1 Ce gxxyy 107 2.446995 1 Ce gxxzz
112 -2.424255 1 Ce gyyyy 116 2.424255 1 Ce gzzzz
Vector 124 Occ=0.000000D+00 E= 1.038487D+01
MO Center= 1.5D-01, -2.3D-11, -1.5D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -6.633622 1 Ce dxz 51 6.456041 1 Ce dxy
46 5.489278 1 Ce dxz 45 -5.342331 1 Ce dxy
40 -5.131783 1 Ce dxz 39 4.994406 1 Ce dxy
104 3.944495 1 Ce gxxxz 103 -3.838902 1 Ce gxxxy
109 3.755436 1 Ce gxyyz 111 3.755436 1 Ce gxzzz
Vector 125 Occ=0.000000D+00 E= 1.038487D+01
MO Center= 1.5D-01, -5.2D-11, -5.9D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.633622 1 Ce dxy 52 6.456041 1 Ce dxz
45 -5.489278 1 Ce dxy 46 -5.342331 1 Ce dxz
39 5.131783 1 Ce dxy 40 4.994406 1 Ce dxz
103 -3.944495 1 Ce gxxxy 104 -3.838902 1 Ce gxxxz
108 -3.755436 1 Ce gxyyy 110 -3.755436 1 Ce gxyzz
Vector 126 Occ=0.000000D+00 E= 1.063434D+01
MO Center= 1.5D-01, -1.3D-11, -1.3D-11, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 6.566692 1 Ce dxx 44 -5.450633 1 Ce dxx
102 -4.585618 1 Ce gxxxx 38 4.403783 1 Ce dxx
53 -3.207841 1 Ce dyy 55 -3.207841 1 Ce dzz
114 3.195150 1 Ce gyyzz 105 -2.779326 1 Ce gxxyy
107 -2.779326 1 Ce gxxzz 126 2.301861 2 N s
Vector 127 Occ=0.000000D+00 E= 1.266341D+01
MO Center= 1.8D+00, 4.1D-13, 4.3D-13, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.290873 2 N s 126 6.825525 2 N s
134 -3.219841 2 N dxx 137 -3.218279 2 N dyy
139 -3.218279 2 N dzz 26 -2.951425 1 Ce px
143 -2.417319 2 N dyy 145 -2.417319 2 N dzz
140 -2.205454 2 N dxx 118 -1.861391 2 N s
Vector 128 Occ=0.000000D+00 E= 1.676288D+01
MO Center= 1.4D-01, -9.7D-11, 1.0D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -17.646642 1 Ce pz 21 17.131348 1 Ce py
74 11.667486 1 Ce fxxz 79 11.665252 1 Ce fyyz
81 11.665246 1 Ce fzzz 73 -11.326787 1 Ce fxxy
78 -11.324613 1 Ce fyyy 80 -11.324618 1 Ce fyzz
25 -8.939099 1 Ce pz 84 8.872521 1 Ce fxxz
Vector 129 Occ=0.000000D+00 E= 1.676288D+01
MO Center= 1.4D-01, 6.8D-09, 6.6D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.646642 1 Ce py 22 17.131348 1 Ce pz
73 -11.667486 1 Ce fxxy 78 -11.665246 1 Ce fyyy
80 -11.665252 1 Ce fyzz 74 -11.326787 1 Ce fxxz
79 -11.324618 1 Ce fyyz 81 -11.324613 1 Ce fzzz
24 8.939099 1 Ce py 83 -8.872521 1 Ce fxxy
Vector 130 Occ=0.000000D+00 E= 1.694002D+01
MO Center= 1.3D-01, 2.3D-12, 2.3D-12, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.730626 1 Ce px 72 -16.644753 1 Ce fxxx
75 -16.688867 1 Ce fxyy 77 -16.688867 1 Ce fxzz
82 -13.685660 1 Ce fxxx 85 -13.618502 1 Ce fxyy
87 -13.618502 1 Ce fxzz 23 12.815066 1 Ce px
26 10.618307 1 Ce px 17 9.327436 1 Ce px
Vector 131 Occ=0.000000D+00 E= 2.460862D+01
MO Center= 1.5D-01, -5.5D-09, -5.5D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.902775 1 Ce s 4 -24.829162 1 Ce s
32 -12.968515 1 Ce dxx 35 -12.901098 1 Ce dyy
37 -12.901098 1 Ce dzz 3 12.348734 1 Ce s
2 -4.691521 1 Ce s 6 4.468300 1 Ce s
7 3.071205 1 Ce s 26 -2.831304 1 Ce px
Vector 132 Occ=0.000000D+00 E= 5.013761D+01
MO Center= 1.7D+00, -2.8D-13, -2.7D-13, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.098598 2 N s 122 5.762362 2 N s
118 -4.397501 2 N s 117 2.627911 2 N s
137 -2.539955 2 N dyy 139 -2.539955 2 N dzz
26 -2.513103 1 Ce px 134 -2.493086 2 N dxx
143 -2.403264 2 N dyy 145 -2.403264 2 N dzz
Vector 133 Occ=0.000000D+00 E= 6.284914D+01
MO Center= 1.4D-01, -6.6D-13, 8.1D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -6.318633 1 Ce pz 21 6.189469 1 Ce py
16 -5.554826 1 Ce pz 19 -5.485402 1 Ce pz
15 5.441275 1 Ce py 18 5.373270 1 Ce py
74 5.178107 1 Ce fxxz 79 5.177094 1 Ce fyyz
81 5.177094 1 Ce fzzz 73 -5.072257 1 Ce fxxy
Vector 134 Occ=0.000000D+00 E= 6.284914D+01
MO Center= 1.4D-01, 7.8D-11, 7.7D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.318633 1 Ce py 22 6.189469 1 Ce pz
15 5.554826 1 Ce py 18 5.485402 1 Ce py
16 5.441275 1 Ce pz 19 5.373270 1 Ce pz
73 -5.178107 1 Ce fxxy 78 -5.177094 1 Ce fyyy
80 -5.177094 1 Ce fyzz 74 -5.072257 1 Ce fxxz
Vector 135 Occ=0.000000D+00 E= 6.297265D+01
MO Center= 1.4D-01, -1.5D-12, -1.5D-12, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.318220 1 Ce px 14 7.866627 1 Ce px
17 7.526382 1 Ce px 72 -7.441227 1 Ce fxxx
75 -7.455943 1 Ce fxyy 77 -7.455943 1 Ce fxzz
82 -5.029459 1 Ce fxxx 85 -5.004770 1 Ce fxyy
87 -5.004770 1 Ce fxzz 23 4.688698 1 Ce px
Vector 136 Occ=0.000000D+00 E= 8.718829D+01
MO Center= 1.4D-01, -5.8D-10, -5.8D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.443027 1 Ce s 4 -34.270738 1 Ce s
3 24.394502 1 Ce s 32 -13.124336 1 Ce dxx
35 -13.099861 1 Ce dyy 37 -13.099861 1 Ce dzz
2 -11.044153 1 Ce s 6 3.128376 1 Ce s
7 3.048777 1 Ce s 8 -1.554596 1 Ce s
Vector 137 Occ=0.000000D+00 E= 1.345230D+02
MO Center= 1.4D-01, -7.6D-12, -7.6D-12, r^2= 6.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 11.085094 1 Ce s 5 9.736470 1 Ce s
4 -9.405809 1 Ce s 2 -6.712330 1 Ce s
32 -2.959532 1 Ce dxx 35 -2.955495 1 Ce dyy
37 -2.955495 1 Ce dzz 1 1.211221 1 Ce s
8 -0.644463 1 Ce s 7 0.577090 1 Ce s
Vector 138 Occ=0.000000D+00 E= 1.669536D+02
MO Center= 1.4D-01, -1.3D-11, -1.3D-11, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.070341 1 Ce py 16 18.808380 1 Ce pz
63 18.449705 1 Ce fxxy 68 18.449812 1 Ce fyyy
70 18.449812 1 Ce fyzz 64 18.196269 1 Ce fxxz
69 18.196375 1 Ce fyyz 71 18.196374 1 Ce fzzz
18 -15.568658 1 Ce py 19 -15.354797 1 Ce pz
Vector 139 Occ=0.000000D+00 E= 1.669536D+02
MO Center= 1.4D-01, 3.5D-14, -3.9D-14, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -19.070341 1 Ce pz 15 18.808380 1 Ce py
64 -18.449705 1 Ce fxxz 69 -18.449812 1 Ce fyyz
71 -18.449812 1 Ce fzzz 63 18.196269 1 Ce fxxy
68 18.196374 1 Ce fyyy 70 18.196375 1 Ce fyzz
19 15.568658 1 Ce pz 18 -15.354797 1 Ce py
Vector 140 Occ=0.000000D+00 E= 1.670572D+02
MO Center= 1.4D-01, 3.5D-13, 2.6D-13, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.746221 1 Ce px 62 25.919785 1 Ce fxxx
65 25.918033 1 Ce fxyy 67 25.918033 1 Ce fxzz
17 -21.802993 1 Ce px 72 15.507674 1 Ce fxxx
75 15.513651 1 Ce fxyy 77 15.513651 1 Ce fxzz
20 -10.713122 1 Ce px 82 4.325362 1 Ce fxxx
Vector 141 Occ=0.000000D+00 E= 2.551553D+02
MO Center= 1.4D-01, -7.0D-11, -6.9D-11, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.435594 1 Ce s 3 22.956432 1 Ce s
4 -21.946026 1 Ce s 2 -12.562655 1 Ce s
32 -7.375189 1 Ce dxx 35 -7.362778 1 Ce dyy
37 -7.362778 1 Ce dzz 7 1.529859 1 Ce s
8 -1.299301 1 Ce s 50 0.802960 1 Ce dxx
Vector 142 Occ=0.000000D+00 E= 4.644285D+02
MO Center= 1.4D-01, -2.6D-11, -2.6D-11, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.906330 1 Ce s 5 19.175005 1 Ce s
4 -18.372144 1 Ce s 2 -17.950328 1 Ce s
32 -5.785029 1 Ce dxx 35 -5.775468 1 Ce dyy
37 -5.775468 1 Ce dzz 1 1.918430 1 Ce s
8 -1.323074 1 Ce s 7 1.042754 1 Ce s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce 0.267636 0.000000 0.000000 0.045362 0.000000 0.000000
2 N 3.322311 0.000000 0.000000 -0.045362 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 1.82 |
----------------------------------------
| WALL | 0.02 | 2.19 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -529.44577746 -2.4D-02 0.04536 0.04536 0.10991 0.19037 641.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.61646 -0.04536
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=pbe0 formula=Ce1N1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.61D-08 1.43D-06 8.13D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -529.4449565596 5.30D-01 2.19D-01 585.5
2 -529.4466718843 6.76D-02 1.45D-02 587.0
3 -529.4468786472 2.62D-03 7.16D-04 592.2
4 -529.4468800379 3.33D-05 1.93D-05 600.1
Total DFT energy = -529.446880037932
One electron energy = -1010.757905577618
Coulomb energy = 442.538526824490
Exchange-Corr. energy = -27.925238207620
Nuclear repulsion energy = 66.697736922815
Numeric. integr. density = 36.000003971324
Total iterative time = 16.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.452268D+01
MO Center= 1.8D+00, -5.8D-14, -1.8D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559000 2 N s 118 0.459630 2 N s
Vector 2 Occ=2.000000D+00 E=-1.142175D+01
MO Center= 1.2D-01, -2.3D-10, -2.3D-10, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.079896 1 Ce s 4 1.013894 1 Ce s
3 -0.582167 1 Ce s 2 0.207991 1 Ce s
6 -0.204094 1 Ce s
Vector 3 Occ=2.000000D+00 E=-8.368068D+00
MO Center= 1.2D-01, 2.7D-10, 2.7D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.454456 1 Ce py 16 0.454198 1 Ce pz
12 0.225930 1 Ce py 13 0.225802 1 Ce pz
Vector 4 Occ=2.000000D+00 E=-8.368068D+00
MO Center= 1.2D-01, -5.4D-12, -5.2D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.454198 1 Ce py 16 -0.454456 1 Ce pz
12 0.225802 1 Ce py 13 -0.225930 1 Ce pz
Vector 5 Occ=2.000000D+00 E=-8.322453D+00
MO Center= 1.1D-01, -6.1D-12, -6.3D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.640950 1 Ce px 11 0.318873 1 Ce px
Vector 6 Occ=2.000000D+00 E=-4.529029D+00
MO Center= 1.2D-01, 5.7D-13, 1.0D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.980289 1 Ce dyz 42 0.681399 1 Ce dyz
48 0.248032 1 Ce dyz
Vector 7 Occ=2.000000D+00 E=-4.529029D+00
MO Center= 1.2D-01, 8.6D-12, 8.8D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.490144 1 Ce dyy 37 -0.490144 1 Ce dzz
41 0.340700 1 Ce dyy 43 -0.340700 1 Ce dzz
Vector 8 Occ=2.000000D+00 E=-4.504095D+00
MO Center= 1.2D-01, 1.0D-11, 1.1D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692751 1 Ce dxy 34 0.692375 1 Ce dxz
39 0.482260 1 Ce dxy 40 0.481998 1 Ce dxz
45 0.175533 1 Ce dxy 46 0.175437 1 Ce dxz
Vector 9 Occ=2.000000D+00 E=-4.504095D+00
MO Center= 1.2D-01, -1.6D-12, -1.6D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692375 1 Ce dxy 34 -0.692751 1 Ce dxz
39 0.481998 1 Ce dxy 40 -0.482260 1 Ce dxz
45 0.175437 1 Ce dxy 46 -0.175533 1 Ce dxz
Vector 10 Occ=2.000000D+00 E=-4.494546D+00
MO Center= 1.1D-01, -2.1D-12, -2.0D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564974 1 Ce dxx 38 0.392712 1 Ce dxx
35 -0.282996 1 Ce dyy 37 -0.282996 1 Ce dzz
41 -0.196375 1 Ce dyy 43 -0.196375 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823631D+00
MO Center= 1.3D-01, 2.7D-10, 2.7D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.746688 1 Ce s 4 -0.550041 1 Ce s
8 -0.343111 1 Ce s 3 0.282257 1 Ce s
47 -0.198371 1 Ce dyy 49 -0.198371 1 Ce dzz
44 -0.185519 1 Ce dxx 50 -0.151933 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.212163D+00
MO Center= 4.9D-01, 2.0D-11, 1.9D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.447892 1 Ce px 20 0.391011 1 Ce px
14 0.329400 1 Ce px 122 0.249282 2 N s
Vector 13 Occ=2.000000D+00 E=-1.107715D+00
MO Center= 1.1D-01, -3.5D-10, -3.3D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.422153 1 Ce py 25 0.421813 1 Ce pz
21 0.345116 1 Ce py 22 0.344838 1 Ce pz
15 0.281428 1 Ce py 16 0.281201 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.107715D+00
MO Center= 1.1D-01, -1.7D-12, -2.4D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421813 1 Ce py 25 -0.422153 1 Ce pz
21 0.344838 1 Ce py 22 -0.345117 1 Ce pz
15 0.281201 1 Ce py 16 -0.281428 1 Ce pz
Vector 15 Occ=2.000000D+00 E=-7.536654D-01
MO Center= 1.3D+00, -1.3D-10, -1.3D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.509345 2 N s 126 0.413781 2 N s
23 -0.367653 1 Ce px 20 -0.245552 1 Ce px
14 -0.201039 1 Ce px 118 -0.169669 2 N s
50 0.168794 1 Ce dxx
Vector 16 Occ=2.000000D+00 E=-4.883321D-01
MO Center= 1.2D+00, 2.4D-10, 3.4D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.381079 1 Ce dxy 52 0.380360 1 Ce dxz
63 0.271569 1 Ce fxxy 64 0.271057 1 Ce fxxz
124 0.234051 2 N py 125 0.233610 2 N pz
83 0.191924 1 Ce fxxy 84 0.191562 1 Ce fxxz
73 0.190142 1 Ce fxxy 74 0.189783 1 Ce fxxz
Vector 17 Occ=2.000000D+00 E=-4.883321D-01
MO Center= 1.2D+00, 4.3D-11, -9.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.380360 1 Ce dxy 52 -0.381079 1 Ce dxz
63 0.271057 1 Ce fxxy 64 -0.271569 1 Ce fxxz
124 0.233610 2 N py 125 -0.234051 2 N pz
83 0.191562 1 Ce fxxy 84 -0.191924 1 Ce fxxz
73 0.189783 1 Ce fxxy 74 -0.190142 1 Ce fxxz
Vector 18 Occ=2.000000D+00 E=-4.547183D-01
MO Center= 1.1D+00, -3.2D-10, -2.7D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384564 1 Ce fxyy 67 -0.384564 1 Ce fxzz
50 0.370792 1 Ce dxx 123 -0.314785 2 N px
75 -0.262615 1 Ce fxyy 77 -0.262615 1 Ce fxzz
62 0.259914 1 Ce fxxx 127 -0.247394 2 N px
85 -0.225683 1 Ce fxyy 87 -0.225683 1 Ce fxzz
Vector 19 Occ=0.000000D+00 E=-2.931096D-01
MO Center= 1.1D-01, 2.8D-10, 2.8D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.898012 1 Ce fyyz 70 0.897938 1 Ce fyzz
79 0.617058 1 Ce fyyz 80 0.617007 1 Ce fyzz
89 0.513239 1 Ce fyyz 90 0.513197 1 Ce fyzz
68 -0.298614 1 Ce fyyy 71 -0.298639 1 Ce fzzz
99 0.262437 1 Ce fyyz 100 0.262416 1 Ce fyzz
Vector 20 Occ=0.000000D+00 E=-2.931096D-01
MO Center= 1.1D-01, 3.0D-10, 2.4D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.897938 1 Ce fyyz 70 -0.898012 1 Ce fyzz
79 0.617007 1 Ce fyyz 80 -0.617057 1 Ce fyzz
89 0.513197 1 Ce fyyz 90 -0.513239 1 Ce fyzz
68 0.298639 1 Ce fyyy 71 -0.298614 1 Ce fzzz
99 0.262416 1 Ce fyyz 100 -0.262437 1 Ce fyzz
Vector 21 Occ=0.000000D+00 E=-2.876357D-01
MO Center= -1.5D-01, 1.0D-09, 8.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.636003 1 Ce fxyy 67 0.636003 1 Ce fxzz
75 0.428788 1 Ce fxyy 77 0.428788 1 Ce fxzz
62 -0.425597 1 Ce fxxx 50 0.373115 1 Ce dxx
85 0.344553 1 Ce fxyy 87 0.344553 1 Ce fxzz
56 0.324179 1 Ce dxx 72 -0.295212 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.855144D-01
MO Center= -5.0D-02, 1.0D-09, -4.8D-11, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.932131 1 Ce fxyy 67 -0.932131 1 Ce fxzz
75 0.641189 1 Ce fxyy 77 -0.641189 1 Ce fxzz
85 0.541787 1 Ce fxyy 87 -0.541787 1 Ce fxzz
95 0.315983 1 Ce fxyy 97 -0.315983 1 Ce fxzz
53 -0.228533 1 Ce dyy 55 0.228533 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.854341D-01
MO Center= -5.0D-02, -1.8D-09, -5.8D-10, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.863280 1 Ce fxyz 76 1.281893 1 Ce fxyz
86 1.083199 1 Ce fxyz 96 0.632037 1 Ce fxyz
54 -0.457891 1 Ce dyz 60 -0.331311 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.815455D-01
MO Center= -1.4D-01, -1.0D-09, -5.4D-11, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.793936 1 Ce fxxy 64 0.792598 1 Ce fxxz
73 0.543979 1 Ce fxxy 74 0.543062 1 Ce fxxz
83 0.467726 1 Ce fxxy 84 0.466938 1 Ce fxxz
51 -0.369367 1 Ce dxy 52 -0.368745 1 Ce dxz
57 -0.308987 1 Ce dxy 58 -0.308466 1 Ce dxz
Vector 25 Occ=0.000000D+00 E=-2.815455D-01
MO Center= -1.4D-01, 1.3D-10, -8.7D-10, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.792598 1 Ce fxxy 64 -0.793936 1 Ce fxxz
73 0.543062 1 Ce fxxy 74 -0.543979 1 Ce fxxz
83 0.466938 1 Ce fxxy 84 -0.467726 1 Ce fxxz
51 -0.368745 1 Ce dxy 52 0.369367 1 Ce dxz
57 -0.308466 1 Ce dxy 58 0.308987 1 Ce dxz
Vector 26 Occ=0.000000D+00 E=-2.566145D-01
MO Center= -6.1D-01, 2.7D-09, 2.7D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.762941 1 Ce s 26 -0.552789 1 Ce px
23 0.256467 1 Ce px 5 0.233628 1 Ce s
8 -0.192798 1 Ce s 95 0.192919 1 Ce fxyy
97 0.192919 1 Ce fxzz 92 0.179544 1 Ce fxxx
4 -0.173865 1 Ce s 130 -0.160787 2 N s
Vector 27 Occ=0.000000D+00 E=-2.425349D-01
MO Center= 2.5D-01, -1.2D-10, -1.5D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.469724 1 Ce dyy 55 -0.469724 1 Ce dzz
65 0.436739 1 Ce fxyy 67 -0.436739 1 Ce fxzz
59 0.418840 1 Ce dyy 61 -0.418840 1 Ce dzz
75 0.301383 1 Ce fxyy 77 -0.301383 1 Ce fxzz
85 0.238694 1 Ce fxyy 87 -0.238694 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.425171D-01
MO Center= 2.5D-01, 5.4D-11, 8.0D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.939028 1 Ce dyz 66 0.875035 1 Ce fxyz
60 0.837391 1 Ce dyz 76 0.603927 1 Ce fxyz
86 0.478373 1 Ce fxyz 36 -0.268749 1 Ce dyz
48 0.196826 1 Ce dyz 42 -0.175239 1 Ce dyz
Vector 29 Occ=0.000000D+00 E=-1.707030D-01
MO Center= -2.0D-01, -2.1D-09, -2.0D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.876458 1 Ce py 28 0.874834 1 Ce pz
30 0.491695 1 Ce py 31 0.490785 1 Ce pz
24 -0.432845 1 Ce py 25 -0.432043 1 Ce pz
93 -0.361777 1 Ce fxxy 94 -0.361107 1 Ce fxxz
57 -0.340296 1 Ce dxy 58 -0.339666 1 Ce dxz
Vector 30 Occ=0.000000D+00 E=-1.707030D-01
MO Center= -2.0D-01, -9.5D-11, -1.3D-10, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.874834 1 Ce py 28 -0.876458 1 Ce pz
30 0.490785 1 Ce py 31 -0.491695 1 Ce pz
24 -0.432043 1 Ce py 25 0.432845 1 Ce pz
93 -0.361107 1 Ce fxxy 94 0.361777 1 Ce fxxz
57 -0.339666 1 Ce dxy 58 0.340296 1 Ce dxz
Vector 31 Occ=0.000000D+00 E=-1.193174D-01
MO Center= -5.5D-01, -5.4D-10, -5.4D-10, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.820878 1 Ce s 29 1.394756 1 Ce px
130 -1.349554 2 N s 26 0.993063 1 Ce px
92 -0.442132 1 Ce fxxx 23 -0.439394 1 Ce px
95 -0.407802 1 Ce fxyy 97 -0.407802 1 Ce fxzz
126 0.342086 2 N s 56 -0.272651 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.620538D-02
MO Center= 3.9D-01, 9.2D-09, 9.2D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.298857 1 Ce s 10 -2.632167 1 Ce s
56 -0.548695 1 Ce dxx 130 -0.504876 2 N s
59 -0.453373 1 Ce dyy 61 -0.453373 1 Ce dzz
8 -0.356319 1 Ce s 126 0.284888 2 N s
50 -0.279690 1 Ce dxx 131 0.266082 2 N px
Vector 33 Occ=0.000000D+00 E=-7.105651D-02
MO Center= 5.3D-01, -8.1D-09, -8.1D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.793846 1 Ce dxy 58 0.792199 1 Ce dxz
30 0.652627 1 Ce py 31 0.651273 1 Ce pz
51 0.520292 1 Ce dxy 52 0.519213 1 Ce dxz
63 0.365214 1 Ce fxxy 64 0.364456 1 Ce fxxz
27 -0.333888 1 Ce py 28 -0.333196 1 Ce pz
Vector 34 Occ=0.000000D+00 E=-7.105651D-02
MO Center= 5.3D-01, -1.5D-11, 1.5D-11, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.792199 1 Ce dxy 58 -0.793846 1 Ce dxz
30 0.651273 1 Ce py 31 -0.652627 1 Ce pz
51 0.519213 1 Ce dxy 52 -0.520292 1 Ce dxz
63 0.364456 1 Ce fxxy 64 -0.365214 1 Ce fxxz
27 -0.333196 1 Ce py 28 0.333888 1 Ce pz
Vector 35 Occ=0.000000D+00 E=-1.699142D-02
MO Center= 9.3D-01, 6.5D-10, 6.5D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.948859 2 N s 9 3.771719 1 Ce s
26 2.677029 1 Ce px 131 2.026474 2 N px
56 1.583097 1 Ce dxx 126 -1.448663 2 N s
29 1.439863 1 Ce px 10 -0.892293 1 Ce s
95 -0.777852 1 Ce fxyy 97 -0.777852 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.971134D-02
MO Center= 1.7D+00, -6.5D-10, -6.4D-10, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.255627 2 N py 133 1.254277 2 N pz
27 -1.110939 1 Ce py 28 -1.109744 1 Ce pz
93 0.583433 1 Ce fxxy 94 0.582806 1 Ce fxxz
30 -0.555078 1 Ce py 31 -0.554481 1 Ce pz
98 0.461884 1 Ce fyyy 99 0.461395 1 Ce fyyz
Vector 37 Occ=0.000000D+00 E= 1.971134D-02
MO Center= 1.7D+00, 8.5D-12, -3.1D-12, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.254277 2 N py 133 -1.255627 2 N pz
27 -1.109745 1 Ce py 28 1.110939 1 Ce pz
93 0.582806 1 Ce fxxy 94 -0.583433 1 Ce fxxz
30 -0.554481 1 Ce py 31 0.555078 1 Ce pz
98 0.461387 1 Ce fyyy 99 -0.461892 1 Ce fyyz
Vector 38 Occ=0.000000D+00 E= 5.041109D-02
MO Center= 8.5D-01, 2.1D-09, 2.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.607151 2 N s 9 -3.634714 1 Ce s
126 -3.297432 2 N s 29 -2.093042 1 Ce px
26 -1.780752 1 Ce px 131 -1.740297 2 N px
95 0.818883 1 Ce fxyy 97 0.818883 1 Ce fxzz
122 0.617668 2 N s 10 -0.505879 1 Ce s
Vector 39 Occ=0.000000D+00 E= 5.403383D-02
MO Center= 2.5D-01, -2.1D-09, -2.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.872961 1 Ce py 28 6.880185 1 Ce pz
93 -2.855986 1 Ce fxxy 94 -2.858987 1 Ce fxxz
98 -2.749202 1 Ce fyyy 99 -2.752070 1 Ce fyyz
100 -2.749181 1 Ce fyzz 101 -2.752091 1 Ce fzzz
24 -1.860202 1 Ce py 25 -1.862157 1 Ce pz
Vector 40 Occ=0.000000D+00 E= 5.403383D-02
MO Center= 2.5D-01, 2.9D-11, -4.1D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.880185 1 Ce py 28 -6.872961 1 Ce pz
93 -2.858987 1 Ce fxxy 94 2.855986 1 Ce fxxz
98 -2.752091 1 Ce fyyy 99 2.749181 1 Ce fyyz
100 -2.752070 1 Ce fyzz 101 2.749202 1 Ce fzzz
24 -1.862157 1 Ce py 25 1.860202 1 Ce pz
Vector 41 Occ=0.000000D+00 E= 6.918275D-02
MO Center= 5.5D-01, -5.5D-10, -5.4D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.880205 1 Ce s 59 -4.190882 1 Ce dyy
61 -4.190882 1 Ce dzz 56 -2.933206 1 Ce dxx
10 -2.868172 1 Ce s 26 1.332424 1 Ce px
130 -1.324618 2 N s 8 -1.289187 1 Ce s
126 -1.291594 2 N s 131 -0.905156 2 N px
Vector 42 Occ=0.000000D+00 E= 9.156194D-02
MO Center= 7.3D-01, -6.8D-11, -6.7D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.707250 1 Ce s 26 6.550821 1 Ce px
92 -3.090229 1 Ce fxxx 130 -2.951350 2 N s
56 -2.867890 1 Ce dxx 95 -2.785694 1 Ce fxyy
97 -2.785694 1 Ce fxzz 131 2.753457 2 N px
126 2.612128 2 N s 23 -2.391962 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.482216D-01
MO Center= 1.0D-01, 9.1D-12, -4.5D-12, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060988 1 Ce dyy 61 -1.060988 1 Ce dzz
112 -0.489029 1 Ce gyyyy 116 0.489029 1 Ce gzzzz
105 -0.471491 1 Ce gxxyy 107 0.471491 1 Ce gxxzz
47 -0.304646 1 Ce dyy 49 0.304646 1 Ce dzz
53 -0.188681 1 Ce dyy 55 0.188681 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.482238D-01
MO Center= 1.0D-01, -3.7D-11, -1.6D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121970 1 Ce dyz 113 -0.978041 1 Ce gyyyz
115 -0.978041 1 Ce gyzzz 106 -0.942971 1 Ce gxxyz
48 -0.609287 1 Ce dyz 54 -0.377383 1 Ce dyz
42 0.299362 1 Ce dyz 36 0.261260 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.293694D-01
MO Center= 3.6D-01, 8.2D-10, 8.2D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.221907 1 Ce dxy 58 2.220839 1 Ce dxz
27 1.321945 1 Ce py 28 1.321309 1 Ce pz
132 -1.053579 2 N py 133 -1.053073 2 N pz
108 -0.760506 1 Ce gxyyy 109 -0.760141 1 Ce gxyyz
110 -0.760506 1 Ce gxyzz 111 -0.760141 1 Ce gxzzz
Vector 46 Occ=0.000000D+00 E= 2.293694D-01
MO Center= 3.6D-01, 4.6D-11, 4.7D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.220839 1 Ce dxy 58 -2.221907 1 Ce dxz
27 1.321309 1 Ce py 28 -1.321945 1 Ce pz
132 -1.053073 2 N py 133 1.053579 2 N pz
108 -0.760141 1 Ce gxyyy 109 0.760506 1 Ce gxyyz
110 -0.760141 1 Ce gxyzz 111 0.760506 1 Ce gxzzz
Vector 47 Occ=0.000000D+00 E= 2.587985D-01
MO Center= 9.5D-01, -3.3D-10, -3.3D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.354341 1 Ce px 130 -13.734843 2 N s
95 -7.683731 1 Ce fxyy 97 -7.683731 1 Ce fxzz
92 -7.329126 1 Ce fxxx 23 -7.187974 1 Ce px
56 6.194441 1 Ce dxx 131 4.891460 2 N px
126 -4.341495 2 N s 9 3.814194 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.289333D-01
MO Center= 4.4D-01, -1.3D-10, -1.4D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.573584 1 Ce px 92 -5.100792 1 Ce fxxx
95 -3.375380 1 Ce fxyy 97 -3.375380 1 Ce fxzz
9 -3.165791 1 Ce s 130 -3.013019 2 N s
59 2.281322 1 Ce dyy 61 2.281322 1 Ce dzz
23 -2.104616 1 Ce px 131 1.502267 2 N px
Vector 49 Occ=0.000000D+00 E= 3.435085D-01
MO Center= 2.0D-01, -2.5D-11, -1.7D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909792 1 Ce fxyy 97 -1.909792 1 Ce fxzz
65 -0.484539 1 Ce fxyy 67 0.484539 1 Ce fxzz
85 -0.284494 1 Ce fxyy 87 0.284494 1 Ce fxzz
75 -0.234083 1 Ce fxyy 77 0.234083 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.435305D-01
MO Center= 2.0D-01, 2.2D-11, 1.2D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.819576 1 Ce fxyz 66 -0.969137 1 Ce fxyz
86 -0.569150 1 Ce fxyz 76 -0.468309 1 Ce fxyz
106 -0.204537 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.546454D-01
MO Center= 9.2D-02, -1.6D-12, -1.5D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.710850 1 Ce fyyz 100 -1.714049 1 Ce fyzz
98 0.571162 1 Ce fyyy 101 -0.570096 1 Ce fzzz
69 -0.413194 1 Ce fyyz 70 0.413966 1 Ce fyzz
89 -0.239097 1 Ce fyyz 90 0.239544 1 Ce fyzz
79 -0.196450 1 Ce fyyz 80 0.196817 1 Ce fyzz
Vector 52 Occ=0.000000D+00 E= 3.546454D-01
MO Center= 9.2D-02, -2.9D-14, 2.2D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.714049 1 Ce fyyz 100 1.710850 1 Ce fyzz
98 -0.570096 1 Ce fyyy 101 -0.571162 1 Ce fzzz
69 -0.413966 1 Ce fyyz 70 -0.413194 1 Ce fyzz
89 -0.239544 1 Ce fyyz 90 -0.239097 1 Ce fyzz
79 -0.196817 1 Ce fyyz 80 -0.196450 1 Ce fyzz
Vector 53 Occ=0.000000D+00 E= 4.961333D-01
MO Center= -1.6D-01, 4.7D-09, 4.7D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.167230 1 Ce s 126 6.366603 2 N s
56 -6.020877 1 Ce dxx 59 -3.966765 1 Ce dyy
61 -3.966765 1 Ce dzz 92 -3.381247 1 Ce fxxx
127 -2.790994 2 N px 8 -1.988034 1 Ce s
10 -1.932571 1 Ce s 50 -1.709799 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.007319D-01
MO Center= 1.7D-01, -2.4D-09, -2.4D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.110564 1 Ce fxxy 94 2.107284 1 Ce fxxz
27 1.204034 1 Ce py 28 1.202163 1 Ce pz
57 1.094635 1 Ce dxy 58 1.092934 1 Ce dxz
98 -0.914188 1 Ce fyyy 99 -0.912643 1 Ce fyyz
100 -0.914063 1 Ce fyzz 101 -0.912768 1 Ce fzzz
Vector 55 Occ=0.000000D+00 E= 5.007319D-01
MO Center= 1.7D-01, 2.4D-12, 1.3D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.107284 1 Ce fxxy 94 -2.110564 1 Ce fxxz
27 1.202163 1 Ce py 28 -1.204034 1 Ce pz
57 1.092934 1 Ce dxy 58 -1.094635 1 Ce dxz
98 -0.912768 1 Ce fyyy 99 0.914063 1 Ce fyyz
100 -0.912643 1 Ce fyzz 101 0.914188 1 Ce fzzz
Vector 56 Occ=0.000000D+00 E= 5.443036D-01
MO Center= 3.0D-01, -2.4D-09, -2.4D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 12.571319 1 Ce pz 27 12.496267 1 Ce py
94 -6.662255 1 Ce fxxz 93 -6.622480 1 Ce fxxy
99 -6.610696 1 Ce fyyz 101 -6.610717 1 Ce fzzz
98 -6.571250 1 Ce fyyy 100 -6.571230 1 Ce fyzz
25 -1.616106 1 Ce pz 24 -1.606457 1 Ce py
Vector 57 Occ=0.000000D+00 E= 5.443036D-01
MO Center= 3.0D-01, -4.9D-12, 1.1D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 12.571319 1 Ce py 28 -12.496267 1 Ce pz
93 -6.662255 1 Ce fxxy 94 6.622480 1 Ce fxxz
98 -6.610717 1 Ce fyyy 100 -6.610696 1 Ce fyzz
99 6.571230 1 Ce fyyz 101 6.571250 1 Ce fzzz
24 -1.616106 1 Ce py 25 1.606457 1 Ce pz
Vector 58 Occ=0.000000D+00 E= 5.730413D-01
MO Center= 1.6D+00, 3.2D-11, 2.5D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.121017 2 N s 130 -6.047094 2 N s
9 5.324669 1 Ce s 122 -3.948288 2 N s
26 2.129719 1 Ce px 140 -2.126254 2 N dxx
143 -1.967564 2 N dyy 145 -1.967564 2 N dzz
95 -1.611501 1 Ce fxyy 97 -1.611501 1 Ce fxzz
Vector 59 Occ=0.000000D+00 E= 6.492684D-01
MO Center= 1.5D+00, 2.2D-12, 1.3D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.858603 1 Ce px 95 -7.275313 1 Ce fxyy
97 -7.275313 1 Ce fxzz 92 -6.881437 1 Ce fxxx
23 -5.530649 1 Ce px 126 3.947972 2 N s
127 -3.664132 2 N px 130 -2.334128 2 N s
131 1.915149 2 N px 9 1.823426 1 Ce s
Vector 60 Occ=0.000000D+00 E= 6.623916D-01
MO Center= 1.8D+00, -8.3D-11, -8.0D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.989107 1 Ce py 28 2.989096 1 Ce pz
128 -1.599781 2 N py 129 -1.599775 2 N pz
98 -1.529724 1 Ce fyyy 99 -1.529710 1 Ce fyyz
100 -1.529716 1 Ce fyzz 101 -1.529719 1 Ce fzzz
103 0.857399 1 Ce gxxxy 104 0.857396 1 Ce gxxxz
Vector 61 Occ=0.000000D+00 E= 6.623916D-01
MO Center= 1.8D+00, -4.9D-12, -4.3D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.989096 1 Ce py 28 -2.989107 1 Ce pz
128 -1.599775 2 N py 129 1.599781 2 N pz
98 -1.529719 1 Ce fyyy 99 1.529716 1 Ce fyyz
100 -1.529710 1 Ce fyzz 101 1.529724 1 Ce fzzz
103 0.857396 1 Ce gxxxy 104 -0.857399 1 Ce gxxxz
Vector 62 Occ=0.000000D+00 E= 7.843583D-01
MO Center= 6.8D-01, -2.7D-10, -2.7D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 41.271319 1 Ce px 95 -17.115886 1 Ce fxyy
97 -17.115886 1 Ce fxzz 92 -14.511956 1 Ce fxxx
130 -12.857773 2 N s 126 -10.462716 2 N s
23 -9.483906 1 Ce px 56 7.182769 1 Ce dxx
131 3.954748 2 N px 9 3.868835 1 Ce s
Vector 63 Occ=0.000000D+00 E= 8.677356D-01
MO Center= -1.9D-02, 1.8D-11, 1.9D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.750434 2 N s 92 -5.048757 1 Ce fxxx
26 3.002482 1 Ce px 95 -2.127632 1 Ce fxyy
97 -2.127632 1 Ce fxzz 56 -1.926538 1 Ce dxx
105 -1.844754 1 Ce gxxyy 107 -1.844754 1 Ce gxxzz
127 -1.786436 2 N px 50 -1.450680 1 Ce dxx
Vector 64 Occ=0.000000D+00 E= 8.949678D-01
MO Center= 9.6D-01, -1.4D-11, -6.4D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.751999 1 Ce gxxyz 96 -1.279125 1 Ce fxyz
144 1.263610 2 N dyz 54 -0.517664 1 Ce dyz
60 -0.275700 1 Ce dyz 113 -0.207494 1 Ce gyyyz
115 -0.207494 1 Ce gyzzz
Vector 65 Occ=0.000000D+00 E= 8.949678D-01
MO Center= 9.6D-01, 2.9D-12, -2.8D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.876004 1 Ce gxxyy 107 -1.876004 1 Ce gxxzz
95 -0.639552 1 Ce fxyy 97 0.639552 1 Ce fxzz
143 0.631806 2 N dyy 145 -0.631806 2 N dzz
53 -0.258848 1 Ce dyy 55 0.258848 1 Ce dzz
Vector 66 Occ=0.000000D+00 E= 1.107858D+00
MO Center= 1.2D-01, -5.7D-11, -4.9D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Ce gyyyz 115 -2.958040 1 Ce gyzzz
Vector 67 Occ=0.000000D+00 E= 1.107867D+00
MO Center= 1.2D-01, -6.3D-11, -5.5D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.364050 1 Ce gyyzz 112 -0.775998 1 Ce gyyyy
116 -0.775998 1 Ce gzzzz 8 -0.328521 1 Ce s
7 -0.171841 1 Ce s 50 0.152273 1 Ce dxx
Vector 68 Occ=0.000000D+00 E= 1.111563D+00
MO Center= 1.4D-01, -1.5D-11, -2.0D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.544392 1 Ce gxyyz 110 -4.321899 1 Ce gxyzz
111 -1.514821 1 Ce gxzzz 108 1.440656 1 Ce gxyyy
Vector 69 Occ=0.000000D+00 E= 1.111563D+00
MO Center= 1.4D-01, -9.2D-12, -1.5D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.544392 1 Ce gxyzz 109 4.321899 1 Ce gxyyz
108 -1.514821 1 Ce gxyyy 111 -1.440656 1 Ce gxzzz
Vector 70 Occ=0.000000D+00 E= 1.162076D+00
MO Center= 1.1D-01, -3.7D-11, -3.0D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 6.514387 1 Ce dyz 113 -5.633764 1 Ce gyyyz
115 -5.633764 1 Ce gyzzz 106 -4.305453 1 Ce gxxyz
60 1.393225 1 Ce dyz 48 -0.993902 1 Ce dyz
36 -0.570419 1 Ce dyz 42 0.181975 1 Ce dyz
Vector 71 Occ=0.000000D+00 E= 1.162078D+00
MO Center= 1.1D-01, -4.7D-11, -5.0D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.257186 1 Ce dyy 55 -3.257186 1 Ce dzz
112 -2.816876 1 Ce gyyyy 116 2.816876 1 Ce gzzzz
105 -2.152726 1 Ce gxxyy 107 2.152726 1 Ce gxxzz
59 0.696608 1 Ce dyy 61 -0.696608 1 Ce dzz
47 -0.496946 1 Ce dyy 49 0.496946 1 Ce dzz
Vector 72 Occ=0.000000D+00 E= 1.217097D+00
MO Center= 5.6D-01, 5.2D-12, -2.8D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.204587 1 Ce gxyyy 109 3.201486 1 Ce gxyyz
110 3.204616 1 Ce gxyzz 111 3.201457 1 Ce gxzzz
51 -2.020431 1 Ce dxy 52 -2.018457 1 Ce dxz
27 -1.012411 1 Ce py 28 -1.011422 1 Ce pz
93 0.850989 1 Ce fxxy 94 0.850158 1 Ce fxxz
Vector 73 Occ=0.000000D+00 E= 1.217097D+00
MO Center= 5.6D-01, -5.8D-12, 2.4D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.201457 1 Ce gxyyy 109 -3.204616 1 Ce gxyyz
110 3.201486 1 Ce gxyzz 111 -3.204587 1 Ce gxzzz
51 -2.018457 1 Ce dxy 52 2.020430 1 Ce dxz
27 -1.011422 1 Ce py 28 1.012411 1 Ce pz
93 0.850158 1 Ce fxxy 94 -0.850989 1 Ce fxxz
Vector 74 Occ=0.000000D+00 E= 1.235866D+00
MO Center= 5.3D-01, -1.1D-11, -1.6D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.068029 1 Ce dxy 52 4.064332 1 Ce dxz
103 -3.355376 1 Ce gxxxy 104 -3.352326 1 Ce gxxxz
108 -3.070362 1 Ce gxyyy 109 -3.067573 1 Ce gxyyz
110 -3.070364 1 Ce gxyzz 111 -3.067572 1 Ce gxzzz
57 1.366871 1 Ce dxy 58 1.365629 1 Ce dxz
Vector 75 Occ=0.000000D+00 E= 1.235866D+00
MO Center= 5.3D-01, -2.0D-11, -1.5D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.064332 1 Ce dxy 52 -4.068029 1 Ce dxz
103 -3.352326 1 Ce gxxxy 104 3.355376 1 Ce gxxxz
108 -3.067572 1 Ce gxyyy 109 3.070364 1 Ce gxyyz
110 -3.067573 1 Ce gxyzz 111 3.070362 1 Ce gxzzz
57 1.365629 1 Ce dxy 58 -1.366871 1 Ce dxz
Vector 76 Occ=0.000000D+00 E= 1.306164D+00
MO Center= 3.4D-01, -4.8D-11, -4.8D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.395713 2 N s 105 -3.850462 1 Ce gxxyy
107 -3.850462 1 Ce gxxzz 9 3.156599 1 Ce s
114 2.945052 1 Ce gyyzz 23 -2.123922 1 Ce px
53 -2.020213 1 Ce dyy 55 -2.020213 1 Ce dzz
50 1.993383 1 Ce dxx 122 -1.825512 2 N s
Vector 77 Occ=0.000000D+00 E= 1.391206D+00
MO Center= 8.5D-01, -6.4D-12, -1.0D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.700372 1 Ce gxxyy 107 -3.700372 1 Ce gxxzz
143 -0.825277 2 N dyy 145 0.825277 2 N dzz
95 0.766394 1 Ce fxyy 97 -0.766394 1 Ce fxzz
53 -0.507125 1 Ce dyy 55 0.507125 1 Ce dzz
Vector 78 Occ=0.000000D+00 E= 1.391207D+00
MO Center= 8.5D-01, -1.7D-11, -1.2D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.400753 1 Ce gxxyz 144 -1.650558 2 N dyz
96 1.532828 1 Ce fxyz 54 -1.014266 1 Ce dyz
48 0.179513 1 Ce dyz
Vector 79 Occ=0.000000D+00 E= 1.548589D+00
MO Center= 5.4D-01, 3.1D-10, 3.1D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.371338 2 N s 127 -5.809031 2 N px
9 4.972530 1 Ce s 92 -4.830274 1 Ce fxxx
56 -4.766332 1 Ce dxx 102 -4.191033 1 Ce gxxxx
26 -3.107685 1 Ce px 53 -2.350855 1 Ce dyy
55 -2.350855 1 Ce dzz 23 -2.210956 1 Ce px
Vector 80 Occ=0.000000D+00 E= 1.611816D+00
MO Center= 1.1D-01, 3.1D-10, 3.2D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.900572 1 Ce py 28 10.917187 1 Ce pz
93 -7.995050 1 Ce fxxy 94 -8.007236 1 Ce fxxz
98 -6.769183 1 Ce fyyy 99 -6.779478 1 Ce fyyz
100 -6.769161 1 Ce fyzz 101 -6.779500 1 Ce fzzz
24 6.682112 1 Ce py 25 6.692297 1 Ce pz
Vector 81 Occ=0.000000D+00 E= 1.611816D+00
MO Center= 1.1D-01, 5.3D-13, -2.0D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.917187 1 Ce py 28 -10.900572 1 Ce pz
93 -8.007236 1 Ce fxxy 94 7.995050 1 Ce fxxz
98 -6.779500 1 Ce fyyy 99 6.769161 1 Ce fyyz
100 -6.779478 1 Ce fyzz 101 6.769183 1 Ce fzzz
24 6.692297 1 Ce py 25 -6.682112 1 Ce pz
Vector 82 Occ=0.000000D+00 E= 1.694117D+00
MO Center= 3.8D-01, -7.8D-11, -6.4D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.356930 1 Ce gxxxy 104 4.350979 1 Ce gxxxz
27 4.232106 1 Ce py 28 4.226326 1 Ce pz
83 -3.047057 1 Ce fxxy 84 -3.042896 1 Ce fxxz
98 -2.984060 1 Ce fyyy 99 -2.980167 1 Ce fyyz
100 -2.984242 1 Ce fyzz 101 -2.979985 1 Ce fzzz
Vector 83 Occ=0.000000D+00 E= 1.694117D+00
MO Center= 3.8D-01, -1.0D-11, -2.5D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.350979 1 Ce gxxxy 104 -4.356930 1 Ce gxxxz
27 4.226326 1 Ce py 28 -4.232106 1 Ce pz
83 -3.042896 1 Ce fxxy 84 3.047057 1 Ce fxxz
98 -2.979985 1 Ce fyyy 99 2.984242 1 Ce fyyz
100 -2.980167 1 Ce fyzz 101 2.984060 1 Ce fzzz
Vector 84 Occ=0.000000D+00 E= 1.793583D+00
MO Center= 1.2D-01, 3.4D-11, 3.7D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.159882 1 Ce fyyz 90 -2.161413 1 Ce fyzz
99 -1.061731 1 Ce fyyz 100 1.062483 1 Ce fyzz
69 -0.730678 1 Ce fyyz 70 0.731196 1 Ce fyzz
88 0.720203 1 Ce fyyy 91 -0.719693 1 Ce fzzz
79 -0.623450 1 Ce fyyz 80 0.623892 1 Ce fyzz
Vector 85 Occ=0.000000D+00 E= 1.793583D+00
MO Center= 1.2D-01, 1.6D-11, 1.6D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.161413 1 Ce fyyz 90 2.159882 1 Ce fyzz
99 -1.062483 1 Ce fyyz 100 -1.061731 1 Ce fyzz
69 -0.731196 1 Ce fyyz 70 -0.730678 1 Ce fyzz
88 -0.719693 1 Ce fyyy 91 -0.720203 1 Ce fzzz
79 -0.623892 1 Ce fyyz 80 -0.623450 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.796295D+00
MO Center= 8.0D-01, -9.0D-11, -9.0D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 26.977587 1 Ce px 95 -15.047012 1 Ce fxyy
97 -15.047012 1 Ce fxzz 92 -11.333805 1 Ce fxxx
130 -7.216628 2 N s 82 -6.121798 1 Ce fxxx
85 -4.917598 1 Ce fxyy 87 -4.917598 1 Ce fxzz
23 4.354514 1 Ce px 56 3.022472 1 Ce dxx
Vector 87 Occ=0.000000D+00 E= 1.808359D+00
MO Center= 1.1D-01, 3.7D-11, 1.8D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.502668 1 Ce fxyy 87 -2.502668 1 Ce fxzz
95 -1.298634 1 Ce fxyy 97 1.298634 1 Ce fxzz
65 -0.841275 1 Ce fxyy 67 0.841275 1 Ce fxzz
75 -0.723973 1 Ce fxyy 77 0.723973 1 Ce fxzz
105 -0.193498 1 Ce gxxyy 107 0.193498 1 Ce gxxzz
Vector 88 Occ=0.000000D+00 E= 1.808423D+00
MO Center= 1.1D-01, -5.5D-11, -3.6D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.005387 1 Ce fxyz 96 -2.597209 1 Ce fxyz
66 -1.682542 1 Ce fxyz 76 -1.448186 1 Ce fxyz
106 -0.386911 1 Ce gxxyz 144 0.161676 2 N dyz
Vector 89 Occ=0.000000D+00 E= 1.838413D+00
MO Center= 7.6D-01, 4.1D-11, 4.0D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 25.997958 1 Ce px 92 -12.917965 1 Ce fxxx
95 -11.973839 1 Ce fxyy 97 -11.973839 1 Ce fxzz
126 -10.663443 2 N s 130 -4.580920 2 N s
50 4.522687 1 Ce dxx 85 -4.260448 1 Ce fxyy
87 -4.260448 1 Ce fxzz 82 -4.149774 1 Ce fxxx
Vector 90 Occ=0.000000D+00 E= 2.031604D+00
MO Center= 8.5D-01, 4.6D-10, 4.6D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.063237 1 Ce gxxxy 104 3.058963 1 Ce gxxxz
141 1.696060 2 N dxy 142 1.693693 2 N dxz
83 1.515622 1 Ce fxxy 84 1.513508 1 Ce fxxz
24 1.161699 1 Ce py 25 1.160079 1 Ce pz
128 -0.983673 2 N py 129 -0.982300 2 N pz
Vector 91 Occ=0.000000D+00 E= 2.031604D+00
MO Center= 8.5D-01, -4.9D-13, 1.2D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.058963 1 Ce gxxxy 104 -3.063237 1 Ce gxxxz
141 1.693693 2 N dxy 142 -1.696060 2 N dxz
83 1.513508 1 Ce fxxy 84 -1.515622 1 Ce fxxz
24 1.160079 1 Ce py 25 -1.161699 1 Ce pz
128 -0.982300 2 N py 129 0.983673 2 N pz
Vector 92 Occ=0.000000D+00 E= 2.058943D+00
MO Center= 1.7D+00, -2.0D-10, -2.0D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.098928 2 N s 140 -3.162577 2 N dxx
9 2.575207 1 Ce s 130 -2.223845 2 N s
143 -1.952301 2 N dyy 145 -1.952301 2 N dzz
26 -1.920681 1 Ce px 50 1.748757 1 Ce dxx
114 1.543549 1 Ce gyyzz 95 1.457996 1 Ce fxyy
Vector 93 Occ=0.000000D+00 E= 2.284661D+00
MO Center= 5.1D-01, 2.5D-11, 2.6D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.251768 1 Ce px 85 -4.133500 1 Ce fxyy
87 -4.133500 1 Ce fxzz 105 -2.529102 1 Ce gxxyy
107 -2.529102 1 Ce gxxzz 26 2.480160 1 Ce px
8 2.420676 1 Ce s 114 -2.276572 1 Ce gyyzz
9 -1.916256 1 Ce s 92 -1.900317 1 Ce fxxx
Vector 94 Occ=0.000000D+00 E= 2.432918D+00
MO Center= 2.8D-01, 2.5D-10, 2.5D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.294527 1 Ce px 126 -9.815182 2 N s
102 5.857997 1 Ce gxxxx 95 -5.394589 1 Ce fxyy
97 -5.394589 1 Ce fxzz 127 3.877761 2 N px
105 3.581916 1 Ce gxxyy 107 3.581916 1 Ce gxxzz
130 -3.490836 2 N s 23 3.456201 1 Ce px
Vector 95 Occ=0.000000D+00 E= 3.598433D+00
MO Center= 1.2D-01, 1.1D-10, 6.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.484872 1 Ce dyz 106 -7.519386 1 Ce gxxyz
113 -7.440707 1 Ce gyyyz 115 -7.440707 1 Ce gyzzz
48 -6.568493 1 Ce dyz 42 1.755452 1 Ce dyz
60 0.795192 1 Ce dyz 36 0.611936 1 Ce dyz
Vector 96 Occ=0.000000D+00 E= 3.598440D+00
MO Center= 1.2D-01, -2.8D-11, 1.7D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.242434 1 Ce dyy 55 -6.242434 1 Ce dzz
105 -3.759689 1 Ce gxxyy 107 3.759689 1 Ce gxxzz
112 -3.720353 1 Ce gyyyy 116 3.720353 1 Ce gzzzz
47 -3.284242 1 Ce dyy 49 3.284242 1 Ce dzz
41 0.877721 1 Ce dyy 43 -0.877721 1 Ce dzz
Vector 97 Occ=0.000000D+00 E= 3.653267D+00
MO Center= 2.2D-01, -4.4D-10, -4.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.983584 1 Ce dxy 52 8.977806 1 Ce dxz
103 -5.858460 1 Ce gxxxy 104 -5.854692 1 Ce gxxxz
108 -5.343612 1 Ce gxyyy 109 -5.340176 1 Ce gxyyz
110 -5.343612 1 Ce gxyzz 111 -5.340176 1 Ce gxzzz
45 -4.640199 1 Ce dxy 46 -4.637215 1 Ce dxz
Vector 98 Occ=0.000000D+00 E= 3.653267D+00
MO Center= 2.2D-01, 1.3D-11, 1.6D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.977806 1 Ce dxy 52 -8.983584 1 Ce dxz
103 -5.854692 1 Ce gxxxy 104 5.858460 1 Ce gxxxz
108 -5.340176 1 Ce gxyyy 109 5.343612 1 Ce gxyyz
110 -5.340176 1 Ce gxyzz 111 5.343612 1 Ce gxzzz
45 -4.637215 1 Ce dxy 46 4.640199 1 Ce dxz
Vector 99 Occ=0.000000D+00 E= 3.674679D+00
MO Center= 6.5D-01, 3.5D-10, 3.6D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 15.514724 1 Ce px 23 13.060836 1 Ce px
82 -11.444203 1 Ce fxxx 85 -11.126670 1 Ce fxyy
87 -11.126670 1 Ce fxzz 95 -9.189650 1 Ce fxyy
97 -9.189650 1 Ce fxzz 92 -8.027729 1 Ce fxxx
20 6.511599 1 Ce px 50 -4.425846 1 Ce dxx
Vector 100 Occ=0.000000D+00 E= 3.714548D+00
MO Center= 9.0D-02, -6.9D-10, -7.3D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.594834 1 Ce py 25 13.563975 1 Ce pz
83 -9.975868 1 Ce fxxy 88 -10.022587 1 Ce fyyy
90 -10.022586 1 Ce fyzz 84 -9.953224 1 Ce fxxz
89 -9.999836 1 Ce fyyz 91 -9.999837 1 Ce fzzz
27 8.416402 1 Ce py 28 8.397298 1 Ce pz
Vector 101 Occ=0.000000D+00 E= 3.714548D+00
MO Center= 9.0D-02, -4.7D-11, -2.0D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.563975 1 Ce py 25 -13.594834 1 Ce pz
89 10.022586 1 Ce fyyz 91 10.022587 1 Ce fzzz
83 -9.953224 1 Ce fxxy 84 9.975868 1 Ce fxxz
88 -9.999837 1 Ce fyyy 90 -9.999836 1 Ce fyzz
27 8.397298 1 Ce py 28 -8.416402 1 Ce pz
Vector 102 Occ=0.000000D+00 E= 3.878530D+00
MO Center= 1.6D+00, 9.3D-13, 4.8D-13, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.220954 2 N py 125 -1.218058 2 N pz
51 1.150037 1 Ce dxy 52 1.147310 1 Ce dxz
93 1.048533 1 Ce fxxy 94 1.046046 1 Ce fxxz
108 -1.021723 1 Ce gxyyy 109 -1.019300 1 Ce gxyyz
110 -1.021723 1 Ce gxyzz 111 -1.019300 1 Ce gxzzz
Vector 103 Occ=0.000000D+00 E= 3.878530D+00
MO Center= 1.6D+00, 2.0D-13, 9.0D-13, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.218058 2 N py 125 1.220954 2 N pz
51 1.147310 1 Ce dxy 52 -1.150037 1 Ce dxz
93 1.046046 1 Ce fxxy 94 -1.048533 1 Ce fxxz
108 -1.019300 1 Ce gxyyy 109 1.021723 1 Ce gxyyz
110 -1.019300 1 Ce gxyzz 111 1.021723 1 Ce gxzzz
Vector 104 Occ=0.000000D+00 E= 3.958629D+00
MO Center= -2.2D-01, -4.1D-12, -4.0D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.041614 1 Ce px 23 11.473477 1 Ce px
92 -10.858089 1 Ce fxxx 95 -10.220221 1 Ce fxyy
97 -10.220221 1 Ce fxzz 85 -10.155624 1 Ce fxyy
87 -10.155624 1 Ce fxzz 82 -9.649376 1 Ce fxxx
50 7.699673 1 Ce dxx 102 -4.965171 1 Ce gxxxx
Vector 105 Occ=0.000000D+00 E= 4.716968D+00
MO Center= 1.8D+00, 4.9D-13, 5.9D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.977011 2 N dyz 144 -1.122844 2 N dyz
106 0.904668 1 Ce gxxyz 96 0.605464 1 Ce fxyz
54 -0.232640 1 Ce dyz
Vector 106 Occ=0.000000D+00 E= 4.716969D+00
MO Center= 1.8D+00, 6.7D-13, 6.3D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.988505 2 N dyy 139 -0.988505 2 N dzz
143 -0.561422 2 N dyy 145 0.561422 2 N dzz
105 0.452334 1 Ce gxxyy 107 -0.452334 1 Ce gxxzz
95 0.302727 1 Ce fxyy 97 -0.302727 1 Ce fxzz
Vector 107 Occ=0.000000D+00 E= 4.852789D+00
MO Center= 1.5D+00, -1.3D-12, -1.3D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.562772 1 Ce px 23 5.216612 1 Ce px
126 -4.045387 2 N s 123 3.096178 2 N px
95 -3.022226 1 Ce fxyy 97 -3.022226 1 Ce fxzz
20 -2.917604 1 Ce px 50 2.582075 1 Ce dxx
127 2.561226 2 N px 140 -2.301890 2 N dxx
Vector 108 Occ=0.000000D+00 E= 4.971501D+00
MO Center= 1.8D+00, 8.7D-12, 8.5D-12, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.063231 1 Ce gxxxy 104 2.057021 1 Ce gxxxz
51 -1.647677 1 Ce dxy 52 -1.642718 1 Ce dxz
135 -1.439695 2 N dxy 136 -1.435362 2 N dxz
141 1.433993 2 N dxy 142 1.429677 2 N dxz
93 1.301330 1 Ce fxxy 94 1.297414 1 Ce fxxz
Vector 109 Occ=0.000000D+00 E= 4.971501D+00
MO Center= 1.8D+00, 7.3D-14, 4.5D-13, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.057021 1 Ce gxxxy 104 -2.063231 1 Ce gxxxz
51 -1.642718 1 Ce dxy 52 1.647677 1 Ce dxz
135 -1.435362 2 N dxy 136 1.439695 2 N dxz
141 1.429677 2 N dxy 142 -1.433993 2 N dxz
93 1.297414 1 Ce fxxy 94 -1.301330 1 Ce fxxz
Vector 110 Occ=0.000000D+00 E= 5.365402D+00
MO Center= 1.4D+00, 7.3D-12, 6.9D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.117926 2 N s 26 -4.990551 1 Ce px
23 -4.815970 1 Ce px 85 3.221934 1 Ce fxyy
87 3.221934 1 Ce fxzz 82 2.938856 1 Ce fxxx
127 -2.496152 2 N px 102 -2.082832 1 Ce gxxxx
95 2.015788 1 Ce fxyy 97 2.015788 1 Ce fxzz
Vector 111 Occ=0.000000D+00 E= 6.152413D+00
MO Center= 1.2D-01, -1.2D-11, -1.1D-11, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.547356 1 Ce fyyz 80 -2.539278 1 Ce fyzz
69 -1.633217 1 Ce fyyz 70 1.628038 1 Ce fyzz
89 -1.590997 1 Ce fyyz 90 1.585952 1 Ce fyzz
78 0.845900 1 Ce fyyy 81 -0.848591 1 Ce fzzz
68 -0.542345 1 Ce fyyy 71 0.544070 1 Ce fzzz
Vector 112 Occ=0.000000D+00 E= 6.152413D+00
MO Center= 1.2D-01, -7.7D-12, -8.0D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.539278 1 Ce fyyz 80 2.547356 1 Ce fyzz
69 -1.628038 1 Ce fyyz 70 -1.633217 1 Ce fyzz
89 -1.585951 1 Ce fyyz 90 -1.590997 1 Ce fyzz
78 -0.848591 1 Ce fyyy 81 -0.845900 1 Ce fzzz
68 0.544070 1 Ce fyyy 71 0.542345 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 6.171694D+00
MO Center= 1.2D-01, 1.3D-12, 2.1D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.935950 1 Ce fxyy 77 -2.935950 1 Ce fxzz
65 -1.882570 1 Ce fxyy 67 1.882570 1 Ce fxzz
85 -1.836692 1 Ce fxyy 87 1.836692 1 Ce fxzz
95 0.590936 1 Ce fxyy 97 -0.590936 1 Ce fxzz
Vector 114 Occ=0.000000D+00 E= 6.171965D+00
MO Center= 1.2D-01, -5.5D-13, -1.5D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.871816 1 Ce fxyz 66 -3.765254 1 Ce fxyz
86 -3.673272 1 Ce fxyz 96 1.181829 1 Ce fxyz
Vector 115 Occ=0.000000D+00 E= 6.294816D+00
MO Center= 1.5D-01, -2.2D-12, -4.5D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.651499 1 Ce fxxy 74 2.647503 1 Ce fxxz
83 -1.769008 1 Ce fxxy 84 -1.766342 1 Ce fxxz
63 -1.670820 1 Ce fxxy 64 -1.668301 1 Ce fxxz
78 -0.682917 1 Ce fyyy 79 -0.679832 1 Ce fyyz
80 -0.680858 1 Ce fyzz 81 -0.681888 1 Ce fzzz
Vector 116 Occ=0.000000D+00 E= 6.294816D+00
MO Center= 1.5D-01, -1.3D-12, 2.7D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.647503 1 Ce fxxy 74 -2.651499 1 Ce fxxz
83 -1.766342 1 Ce fxxy 84 1.769008 1 Ce fxxz
63 -1.668301 1 Ce fxxy 64 1.670820 1 Ce fxxz
78 -0.681888 1 Ce fyyy 79 0.680858 1 Ce fyyz
80 -0.679832 1 Ce fyzz 81 0.682917 1 Ce fzzz
Vector 117 Occ=0.000000D+00 E= 6.850090D+00
MO Center= 3.8D-01, -8.6D-12, -9.1D-12, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.805333 1 Ce px 85 -3.310043 1 Ce fxyy
87 -3.310043 1 Ce fxzz 75 2.305156 1 Ce fxyy
77 2.305156 1 Ce fxzz 50 1.701432 1 Ce dxx
123 1.706703 2 N px 72 -1.659240 1 Ce fxxx
122 -1.468428 2 N s 26 1.376986 1 Ce px
Vector 118 Occ=0.000000D+00 E= 7.302270D+00
MO Center= 3.5D-02, -2.0D-09, -2.0D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.382703 2 N s 105 4.308325 1 Ce gxxyy
107 4.308325 1 Ce gxxzz 44 3.618859 1 Ce dxx
20 -3.408505 1 Ce px 8 -3.231494 1 Ce s
47 3.076192 1 Ce dyy 49 3.076192 1 Ce dzz
102 3.014128 1 Ce gxxxx 50 -2.779512 1 Ce dxx
Vector 119 Occ=0.000000D+00 E= 7.838698D+00
MO Center= 1.2D-01, 1.6D-09, 1.6D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.059717 1 Ce pz 21 16.461930 1 Ce py
25 12.877841 1 Ce pz 24 12.426591 1 Ce py
84 -11.566694 1 Ce fxxz 89 -11.590858 1 Ce fyyz
91 -11.590865 1 Ce fzzz 83 -11.161388 1 Ce fxxy
88 -11.184712 1 Ce fyyy 90 -11.184705 1 Ce fyzz
Vector 120 Occ=0.000000D+00 E= 7.838698D+00
MO Center= 1.2D-01, 5.0D-11, -1.1D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.059717 1 Ce py 22 -16.461930 1 Ce pz
24 12.877841 1 Ce py 25 -12.426591 1 Ce pz
83 -11.566694 1 Ce fxxy 88 -11.590865 1 Ce fyyy
90 -11.590858 1 Ce fyzz 84 11.161388 1 Ce fxxz
89 11.184705 1 Ce fyyz 91 11.184712 1 Ce fzzz
Vector 121 Occ=0.000000D+00 E= 8.062741D+00
MO Center= 2.5D-01, 8.3D-11, 8.3D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.297457 1 Ce px 23 18.106929 1 Ce px
82 -17.755055 1 Ce fxxx 85 -17.432034 1 Ce fxyy
87 -17.432034 1 Ce fxzz 26 17.054236 1 Ce px
17 -12.906825 1 Ce px 95 -9.757819 1 Ce fxyy
97 -9.757819 1 Ce fxzz 92 -9.044020 1 Ce fxxx
Vector 122 Occ=0.000000D+00 E= 1.027608D+01
MO Center= 1.2D-01, -2.6D-12, 3.1D-13, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.744993 1 Ce dyz 48 -7.416849 1 Ce dyz
42 7.076844 1 Ce dyz 106 -4.889637 1 Ce gxxyz
113 -4.849643 1 Ce gyyyz 115 -4.849643 1 Ce gyzzz
36 -3.491652 1 Ce dyz 60 0.413268 1 Ce dyz
Vector 123 Occ=0.000000D+00 E= 1.027609D+01
MO Center= 1.2D-01, -1.1D-11, -1.3D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.372505 1 Ce dyy 55 -4.372505 1 Ce dzz
47 -3.708429 1 Ce dyy 49 3.708429 1 Ce dzz
41 3.538423 1 Ce dyy 43 -3.538423 1 Ce dzz
105 -2.444824 1 Ce gxxyy 107 2.444824 1 Ce gxxzz
112 -2.424827 1 Ce gyyyy 116 2.424827 1 Ce gzzzz
Vector 124 Occ=0.000000D+00 E= 1.037407D+01
MO Center= 1.2D-01, -6.9D-12, -5.5D-12, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.532863 1 Ce dxy 52 -6.529493 1 Ce dxz
45 -5.407480 1 Ce dxy 46 5.404691 1 Ce dxz
39 5.060939 1 Ce dxy 40 -5.058328 1 Ce dxz
103 -3.878607 1 Ce gxxxy 104 3.876606 1 Ce gxxxz
108 -3.687235 1 Ce gxyyy 109 3.685333 1 Ce gxyyz
Vector 125 Occ=0.000000D+00 E= 1.037407D+01
MO Center= 1.2D-01, -1.8D-11, -1.9D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.529493 1 Ce dxy 52 6.532863 1 Ce dxz
45 -5.404691 1 Ce dxy 46 -5.407480 1 Ce dxz
39 5.058328 1 Ce dxy 40 5.060939 1 Ce dxz
103 -3.876606 1 Ce gxxxy 104 -3.878607 1 Ce gxxxz
108 -3.685333 1 Ce gxyyy 109 -3.687235 1 Ce gxyyz
Vector 126 Occ=0.000000D+00 E= 1.062072D+01
MO Center= 1.3D-01, -6.8D-12, -6.7D-12, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 6.478668 1 Ce dxx 44 -5.371326 1 Ce dxx
102 -4.425921 1 Ce gxxxx 38 4.383817 1 Ce dxx
114 3.177846 1 Ce gyyzz 53 -3.149094 1 Ce dyy
55 -3.149094 1 Ce dzz 105 -2.676886 1 Ce gxxyy
107 -2.676886 1 Ce gxxzz 32 -2.149623 1 Ce dxx
Vector 127 Occ=0.000000D+00 E= 1.265760D+01
MO Center= 1.8D+00, 3.5D-13, 3.6D-13, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.247221 2 N s 126 6.612208 2 N s
134 -3.217732 2 N dxx 137 -3.207949 2 N dyy
139 -3.207949 2 N dzz 26 -2.480608 1 Ce px
143 -2.407352 2 N dyy 145 -2.407352 2 N dzz
140 -2.203962 2 N dxx 118 -1.857027 2 N s
Vector 128 Occ=0.000000D+00 E= 1.675498D+01
MO Center= 1.2D-01, -7.7D-13, 1.1D-12, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.370495 1 Ce py 22 -17.407992 1 Ce pz
73 -11.484868 1 Ce fxxy 74 11.509659 1 Ce fxxz
78 -11.482795 1 Ce fyyy 79 11.507586 1 Ce fyyz
80 -11.482800 1 Ce fyzz 81 11.507582 1 Ce fzzz
24 8.795557 1 Ce py 25 -8.814543 1 Ce pz
Vector 129 Occ=0.000000D+00 E= 1.675498D+01
MO Center= 1.2D-01, 1.3D-09, 1.3D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.407991 1 Ce py 22 17.370495 1 Ce pz
73 -11.509659 1 Ce fxxy 74 -11.484868 1 Ce fxxz
78 -11.507582 1 Ce fyyy 79 -11.482800 1 Ce fyyz
80 -11.507586 1 Ce fyzz 81 -11.482795 1 Ce fzzz
24 8.814543 1 Ce py 25 8.795557 1 Ce pz
Vector 130 Occ=0.000000D+00 E= 1.693931D+01
MO Center= 1.1D-01, 4.7D-13, 4.8D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.738641 1 Ce px 72 -16.653383 1 Ce fxxx
75 -16.693610 1 Ce fxyy 77 -16.693610 1 Ce fxzz
82 -13.683783 1 Ce fxxx 85 -13.633675 1 Ce fxyy
87 -13.633675 1 Ce fxzz 23 12.908444 1 Ce px
26 10.471267 1 Ce px 17 9.323580 1 Ce px
Vector 131 Occ=0.000000D+00 E= 2.457636D+01
MO Center= 1.3D-01, -9.1D-10, -9.1D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.910351 1 Ce s 4 -24.803430 1 Ce s
32 -12.948529 1 Ce dxx 35 -12.885043 1 Ce dyy
37 -12.885043 1 Ce dzz 3 12.337314 1 Ce s
2 -4.687594 1 Ce s 6 4.468767 1 Ce s
7 3.027058 1 Ce s 44 -2.698683 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 4.992051D+01
MO Center= 1.8D+00, -5.6D-14, -5.0D-14, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.850838 2 N s 122 5.642534 2 N s
118 -4.378395 2 N s 117 2.623623 2 N s
137 -2.520584 2 N dyy 139 -2.520584 2 N dzz
134 -2.482529 2 N dxx 143 -2.398809 2 N dyy
145 -2.398809 2 N dzz 140 -2.204149 2 N dxx
Vector 133 Occ=0.000000D+00 E= 6.283962D+01
MO Center= 1.2D-01, 8.9D-14, -8.7D-14, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.252491 1 Ce py 22 -6.253985 1 Ce pz
15 5.497413 1 Ce py 16 -5.498727 1 Ce pz
18 5.429550 1 Ce py 19 -5.430848 1 Ce pz
73 -5.124162 1 Ce fxxy 74 5.125386 1 Ce fxxz
78 -5.123329 1 Ce fyyy 79 5.124553 1 Ce fyyz
Vector 134 Occ=0.000000D+00 E= 6.283962D+01
MO Center= 1.2D-01, 1.1D-10, 1.1D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.253985 1 Ce py 22 6.252491 1 Ce pz
15 5.498727 1 Ce py 16 5.497413 1 Ce pz
18 5.430848 1 Ce py 19 5.429550 1 Ce pz
73 -5.125386 1 Ce fxxy 74 -5.124162 1 Ce fxxz
78 -5.124554 1 Ce fyyy 79 -5.123329 1 Ce fyyz
Vector 135 Occ=0.000000D+00 E= 6.296469D+01
MO Center= 1.2D-01, -3.5D-13, -3.5D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.306937 1 Ce px 14 7.867387 1 Ce px
17 7.533397 1 Ce px 72 -7.441869 1 Ce fxxx
75 -7.453528 1 Ce fxyy 77 -7.453528 1 Ce fxzz
82 -5.017426 1 Ce fxxx 85 -5.000976 1 Ce fxyy
87 -5.000976 1 Ce fxzz 23 4.715291 1 Ce px
Vector 136 Occ=0.000000D+00 E= 8.714805D+01
MO Center= 1.2D-01, -1.9D-10, -1.9D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.432157 1 Ce s 4 -34.234824 1 Ce s
3 24.377360 1 Ce s 32 -13.102932 1 Ce dxx
35 -13.080216 1 Ce dyy 37 -13.080216 1 Ce dzz
2 -11.038186 1 Ce s 6 3.125745 1 Ce s
7 2.996972 1 Ce s 8 -1.647986 1 Ce s
Vector 137 Occ=0.000000D+00 E= 1.345119D+02
MO Center= 1.2D-01, 2.8D-12, 2.8D-12, r^2= 6.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 11.078583 1 Ce s 5 9.731468 1 Ce s
4 -9.394399 1 Ce s 2 -6.709742 1 Ce s
32 -2.953760 1 Ce dxx 35 -2.950001 1 Ce dyy
37 -2.950001 1 Ce dzz 1 1.211166 1 Ce s
8 -0.669974 1 Ce s 7 0.562427 1 Ce s
Vector 138 Occ=0.000000D+00 E= 1.669438D+02
MO Center= 1.2D-01, -7.1D-12, -7.1D-12, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.936526 1 Ce py 16 18.943423 1 Ce pz
63 18.320081 1 Ce fxxy 64 18.326753 1 Ce fxxz
68 18.320174 1 Ce fyyy 69 18.326847 1 Ce fyyz
70 18.320174 1 Ce fyzz 71 18.326847 1 Ce fzzz
18 -15.459511 1 Ce py 19 -15.465142 1 Ce pz
Vector 139 Occ=0.000000D+00 E= 1.669438D+02
MO Center= 1.2D-01, -1.7D-14, 1.6D-14, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.943423 1 Ce py 16 -18.936526 1 Ce pz
63 18.326753 1 Ce fxxy 64 -18.320081 1 Ce fxxz
68 18.326847 1 Ce fyyy 69 -18.320174 1 Ce fyyz
70 18.326847 1 Ce fyzz 71 -18.320174 1 Ce fzzz
18 -15.465142 1 Ce py 19 15.459511 1 Ce pz
Vector 140 Occ=0.000000D+00 E= 1.670492D+02
MO Center= 1.2D-01, 2.8D-14, 1.7D-14, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.745346 1 Ce px 62 25.919828 1 Ce fxxx
65 25.918076 1 Ce fxyy 67 25.918076 1 Ce fxzz
17 -21.802916 1 Ce px 72 15.510051 1 Ce fxxx
75 15.515719 1 Ce fxyy 77 15.515719 1 Ce fxzz
20 -10.715045 1 Ce px 82 4.327683 1 Ce fxxx
Vector 141 Occ=0.000000D+00 E= 2.551167D+02
MO Center= 1.2D-01, -2.0D-11, -2.0D-11, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.424274 1 Ce s 3 22.940840 1 Ce s
4 -21.918722 1 Ce s 2 -12.556632 1 Ce s
32 -7.360887 1 Ce dxx 35 -7.349378 1 Ce dyy
37 -7.349378 1 Ce dzz 7 1.495603 1 Ce s
8 -1.359621 1 Ce s 50 0.828069 1 Ce dxx
Vector 142 Occ=0.000000D+00 E= 4.643849D+02
MO Center= 1.2D-01, -5.7D-12, -5.7D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.888502 1 Ce s 5 19.163645 1 Ce s
4 -18.346418 1 Ce s 2 -17.941932 1 Ce s
32 -5.772425 1 Ce dxx 35 -5.763553 1 Ce dyy
37 -5.763553 1 Ce dzz 1 1.918291 1 Ce s
8 -1.376534 1 Ce s 7 1.012107 1 Ce s
Line search:
step= 1.00 grad=-4.3D-03 hess= 3.2D-03 energy= -529.446880 mode=downhill
new step= 0.67 predicted energy= -529.447214
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ce 58.0000 0.12487097 0.00000000 0.00000000
2 N 7.0000 1.77484764 0.00000000 0.00000000
Atomic Mass
-----------
Ce 139.905300
N 14.003070
Effective nuclear repulsion energy (a.u.) 130.2115155058
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
37.1642013802 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.60D-08 1.43D-06 8.05D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -529.4469950905 1.65D-01 7.09D-02 603.0
2 -529.4471846607 5.28D-03 1.64D-03 607.2
3 -529.4471870156 2.78D-05 1.29D-05 614.5
Total DFT energy = -529.447187015553
One electron energy = -1012.086157504438
Coulomb energy = 443.225047535948
Exchange-Corr. energy = -27.936860929376
Nuclear repulsion energy = 67.350783882312
Numeric. integr. density = 36.000007331842
Total iterative time = 12.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.452178D+01
MO Center= 1.8D+00, 1.6D-14, -1.1D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.558990 2 N s 118 0.459584 2 N s
Vector 2 Occ=2.000000D+00 E=-1.141910D+01
MO Center= 1.3D-01, -3.9D-10, -3.9D-10, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.079691 1 Ce s 4 1.013877 1 Ce s
3 -0.582159 1 Ce s 2 0.207988 1 Ce s
6 -0.204089 1 Ce s
Vector 3 Occ=2.000000D+00 E=-8.365455D+00
MO Center= 1.3D-01, 4.6D-10, 4.6D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.454297 1 Ce py 16 0.454315 1 Ce pz
12 0.225855 1 Ce py 13 0.225864 1 Ce pz
Vector 4 Occ=2.000000D+00 E=-8.365455D+00
MO Center= 1.3D-01, -7.4D-12, -7.7D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.454315 1 Ce py 16 -0.454297 1 Ce pz
12 0.225864 1 Ce py 13 -0.225855 1 Ce pz
Vector 5 Occ=2.000000D+00 E=-8.319868D+00
MO Center= 1.2D-01, -1.1D-11, -1.1D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.640873 1 Ce px 11 0.318851 1 Ce px
Vector 6 Occ=2.000000D+00 E=-4.526449D+00
MO Center= 1.3D-01, -5.0D-13, -3.4D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.980250 1 Ce dyz 42 0.681404 1 Ce dyz
48 0.248061 1 Ce dyz
Vector 7 Occ=2.000000D+00 E=-4.526449D+00
MO Center= 1.3D-01, 1.5D-11, 1.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.490125 1 Ce dyy 37 -0.490125 1 Ce dzz
41 0.340702 1 Ce dyy 43 -0.340702 1 Ce dzz
Vector 8 Occ=2.000000D+00 E=-4.501622D+00
MO Center= 1.2D-01, 1.7D-11, 1.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692479 1 Ce dxy 34 0.692535 1 Ce dxz
39 0.482102 1 Ce dxy 40 0.482141 1 Ce dxz
45 0.175535 1 Ce dxy 46 0.175549 1 Ce dxz
Vector 9 Occ=2.000000D+00 E=-4.501622D+00
MO Center= 1.2D-01, -4.1D-12, -3.6D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692535 1 Ce dxy 34 -0.692479 1 Ce dxz
39 0.482141 1 Ce dxy 40 -0.482102 1 Ce dxz
45 0.175549 1 Ce dxy 46 -0.175535 1 Ce dxz
Vector 10 Occ=2.000000D+00 E=-4.492193D+00
MO Center= 1.2D-01, -3.9D-12, -3.8D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564942 1 Ce dxx 38 0.392626 1 Ce dxx
35 -0.282933 1 Ce dyy 37 -0.282933 1 Ce dzz
41 -0.196352 1 Ce dyy 43 -0.196352 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823341D+00
MO Center= 1.4D-01, 1.8D-10, 1.8D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.745822 1 Ce s 4 -0.549347 1 Ce s
8 -0.342120 1 Ce s 3 0.281911 1 Ce s
47 -0.197676 1 Ce dyy 49 -0.197676 1 Ce dzz
44 -0.185353 1 Ce dxx 50 -0.152053 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.217307D+00
MO Center= 4.9D-01, 2.7D-11, 2.7D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.443475 1 Ce px 20 0.391744 1 Ce px
14 0.328343 1 Ce px 122 0.251999 2 N s
Vector 13 Occ=2.000000D+00 E=-1.106464D+00
MO Center= 1.2D-01, -2.3D-10, -2.3D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421431 1 Ce py 25 0.421490 1 Ce pz
21 0.344296 1 Ce py 22 0.344344 1 Ce pz
15 0.281025 1 Ce py 16 0.281064 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.106464D+00
MO Center= 1.2D-01, -8.5D-12, -1.3D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421490 1 Ce py 25 -0.421431 1 Ce pz
21 0.344344 1 Ce py 22 -0.344296 1 Ce pz
15 0.281064 1 Ce py 16 -0.281025 1 Ce pz
Vector 15 Occ=2.000000D+00 E=-7.500427D-01
MO Center= 1.3D+00, -1.1D-10, -1.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.507783 2 N s 126 0.414463 2 N s
23 -0.372449 1 Ce px 20 -0.246132 1 Ce px
14 -0.201726 1 Ce px 50 0.168646 1 Ce dxx
118 -0.168911 2 N s
Vector 16 Occ=2.000000D+00 E=-4.925377D-01
MO Center= 1.2D+00, 2.7D-10, 2.9D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.383336 1 Ce dxy 52 0.383372 1 Ce dxz
63 0.271224 1 Ce fxxy 64 0.271250 1 Ce fxxz
124 0.234125 2 N py 125 0.234147 2 N pz
83 0.193903 1 Ce fxxy 84 0.193921 1 Ce fxxz
73 0.190082 1 Ce fxxy 74 0.190100 1 Ce fxxz
Vector 17 Occ=2.000000D+00 E=-4.925377D-01
MO Center= 1.2D+00, 4.4D-11, 2.3D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.383372 1 Ce dxy 52 -0.383336 1 Ce dxz
63 0.271250 1 Ce fxxy 64 -0.271224 1 Ce fxxz
124 0.234147 2 N py 125 -0.234125 2 N pz
83 0.193921 1 Ce fxxy 84 -0.193903 1 Ce fxxz
73 0.190100 1 Ce fxxy 74 -0.190082 1 Ce fxxz
Vector 18 Occ=2.000000D+00 E=-4.566924D-01
MO Center= 1.1D+00, -5.1D-10, -5.0D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384820 1 Ce fxyy 67 -0.384820 1 Ce fxzz
50 0.372295 1 Ce dxx 123 -0.313523 2 N px
75 -0.264101 1 Ce fxyy 77 -0.264101 1 Ce fxzz
62 0.260153 1 Ce fxxx 127 -0.246030 2 N px
130 -0.229711 2 N s 85 -0.226739 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.907737D-01
MO Center= 1.2D-01, 2.0D-10, 2.0D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.897563 1 Ce fyyz 70 0.897731 1 Ce fyzz
79 0.616810 1 Ce fyyz 80 0.616926 1 Ce fyzz
89 0.513223 1 Ce fyyz 90 0.513319 1 Ce fyzz
68 -0.298524 1 Ce fyyy 71 -0.298468 1 Ce fzzz
99 0.263420 1 Ce fyyz 100 0.263469 1 Ce fyzz
Vector 20 Occ=0.000000D+00 E=-2.907737D-01
MO Center= 1.2D-01, 2.7D-10, 2.6D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.897731 1 Ce fyyz 70 -0.897563 1 Ce fyzz
79 0.616926 1 Ce fyyz 80 -0.616810 1 Ce fyzz
89 0.513319 1 Ce fyyz 90 -0.513223 1 Ce fyzz
68 0.298468 1 Ce fyyy 71 -0.298524 1 Ce fzzz
99 0.263469 1 Ce fyyz 100 -0.263420 1 Ce fyzz
Vector 21 Occ=0.000000D+00 E=-2.855512D-01
MO Center= -1.4D-01, 1.3D-09, 1.3D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.633863 1 Ce fxyy 67 0.633863 1 Ce fxzz
75 0.427335 1 Ce fxyy 77 0.427335 1 Ce fxzz
62 -0.424183 1 Ce fxxx 50 0.375370 1 Ce dxx
85 0.344472 1 Ce fxyy 87 0.344472 1 Ce fxzz
56 0.327309 1 Ce dxx 72 -0.294230 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.834234D-01
MO Center= -4.3D-02, 5.8D-10, 4.1D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.930088 1 Ce fxyy 67 -0.930088 1 Ce fxzz
75 0.639852 1 Ce fxyy 77 -0.639852 1 Ce fxzz
85 0.541102 1 Ce fxyy 87 -0.541102 1 Ce fxzz
95 0.316540 1 Ce fxyy 97 -0.316540 1 Ce fxzz
53 -0.229811 1 Ce dyy 55 0.229811 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.833429D-01
MO Center= -4.3D-02, -1.1D-09, -8.7D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859161 1 Ce fxyz 76 1.279198 1 Ce fxyz
86 1.081811 1 Ce fxyz 96 0.633142 1 Ce fxyz
54 -0.460473 1 Ce dyz 60 -0.335792 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.795838D-01
MO Center= -1.3D-01, -1.9D-09, -1.7D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.791312 1 Ce fxxy 64 0.791325 1 Ce fxxz
73 0.542270 1 Ce fxxy 74 0.542278 1 Ce fxxz
83 0.467078 1 Ce fxxy 84 0.467086 1 Ce fxxz
51 -0.369921 1 Ce dxy 52 -0.369927 1 Ce dxz
57 -0.312013 1 Ce dxy 58 -0.312018 1 Ce dxz
Vector 25 Occ=0.000000D+00 E=-2.795838D-01
MO Center= -1.3D-01, -1.6D-10, -3.1D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.791325 1 Ce fxxy 64 -0.791312 1 Ce fxxz
73 0.542278 1 Ce fxxy 74 -0.542270 1 Ce fxxz
83 0.467086 1 Ce fxxy 84 -0.467078 1 Ce fxxz
51 -0.369927 1 Ce dxy 52 0.369921 1 Ce dxz
57 -0.312018 1 Ce dxy 58 0.312013 1 Ce dxz
Vector 26 Occ=0.000000D+00 E=-2.555810D-01
MO Center= -6.1D-01, 4.3D-09, 4.3D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.767787 1 Ce s 26 -0.546026 1 Ce px
23 0.255531 1 Ce px 5 0.233154 1 Ce s
8 -0.192602 1 Ce s 95 0.191863 1 Ce fxyy
97 0.191863 1 Ce fxzz 92 0.175398 1 Ce fxxx
4 -0.173622 1 Ce s 130 -0.166453 2 N s
Vector 27 Occ=0.000000D+00 E=-2.415251D-01
MO Center= 2.6D-01, -2.8D-10, -2.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.468430 1 Ce dyy 55 -0.468430 1 Ce dzz
65 0.439370 1 Ce fxyy 67 -0.439370 1 Ce fxzz
59 0.419105 1 Ce dyy 61 -0.419105 1 Ce dzz
75 0.303246 1 Ce fxyy 77 -0.303246 1 Ce fxzz
85 0.240967 1 Ce fxyy 87 -0.240967 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.415070D-01
MO Center= 2.6D-01, 1.0D-10, 1.0D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.936425 1 Ce dyz 66 0.880350 1 Ce fxyz
60 0.837906 1 Ce dyz 76 0.607691 1 Ce fxyz
86 0.482951 1 Ce fxyz 36 -0.267926 1 Ce dyz
48 0.195641 1 Ce dyz 42 -0.174602 1 Ce dyz
96 0.152222 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-1.695287D-01
MO Center= -1.9D-01, -2.6D-09, -2.6D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.876170 1 Ce py 28 0.876295 1 Ce pz
30 0.498819 1 Ce py 31 0.498891 1 Ce pz
24 -0.433671 1 Ce py 25 -0.433733 1 Ce pz
93 -0.364137 1 Ce fxxy 94 -0.364189 1 Ce fxxz
57 -0.330016 1 Ce dxy 58 -0.330063 1 Ce dxz
Vector 30 Occ=0.000000D+00 E=-1.695287D-01
MO Center= -1.9D-01, -7.9D-11, -9.1D-11, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.876295 1 Ce py 28 -0.876170 1 Ce pz
30 0.498891 1 Ce py 31 -0.498819 1 Ce pz
24 -0.433733 1 Ce py 25 0.433671 1 Ce pz
93 -0.364189 1 Ce fxxy 94 0.364137 1 Ce fxxz
57 -0.330063 1 Ce dxy 58 0.330016 1 Ce dxz
Vector 31 Occ=0.000000D+00 E=-1.173528D-01
MO Center= -5.4D-01, -1.0D-09, -1.0D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.872960 1 Ce s 29 1.422216 1 Ce px
130 -1.400561 2 N s 26 1.019486 1 Ce px
92 -0.450043 1 Ce fxxx 23 -0.438826 1 Ce px
95 -0.415628 1 Ce fxyy 97 -0.415628 1 Ce fxzz
126 0.317426 2 N s 56 -0.251948 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.606445D-02
MO Center= 3.9D-01, 8.2D-09, 8.2D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.333679 1 Ce s 10 -2.635461 1 Ce s
56 -0.551182 1 Ce dxx 130 -0.532379 2 N s
59 -0.456167 1 Ce dyy 61 -0.456167 1 Ce dzz
8 -0.359279 1 Ce s 126 0.288006 2 N s
50 -0.279034 1 Ce dxx 131 0.265431 2 N px
Vector 33 Occ=0.000000D+00 E=-6.745281D-02
MO Center= 5.3D-01, -6.7D-09, -6.7D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.814615 1 Ce dxy 58 0.814742 1 Ce dxz
30 0.657291 1 Ce py 31 0.657394 1 Ce pz
51 0.518355 1 Ce dxy 52 0.518436 1 Ce dxz
27 -0.386058 1 Ce py 28 -0.386118 1 Ce pz
63 0.370368 1 Ce fxxy 64 0.370426 1 Ce fxxz
Vector 34 Occ=0.000000D+00 E=-6.745281D-02
MO Center= 5.3D-01, -5.3D-11, -6.3D-11, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.814742 1 Ce dxy 58 -0.814615 1 Ce dxz
30 0.657394 1 Ce py 31 -0.657291 1 Ce pz
51 0.518436 1 Ce dxy 52 -0.518355 1 Ce dxz
27 -0.386118 1 Ce py 28 0.386058 1 Ce pz
63 0.370426 1 Ce fxxy 64 -0.370368 1 Ce fxxz
Vector 35 Occ=0.000000D+00 E=-1.566682D-02
MO Center= 1.0D+00, 1.0D-09, 1.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.010007 2 N s 9 3.734253 1 Ce s
26 2.750262 1 Ce px 131 2.086760 2 N px
56 1.600248 1 Ce dxx 126 -1.438084 2 N s
29 1.400225 1 Ce px 10 -0.898182 1 Ce s
95 -0.802455 1 Ce fxyy 97 -0.802455 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.890615D-02
MO Center= 1.7D+00, -1.3D-09, -1.3D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.262646 2 N py 133 1.263220 2 N pz
27 -1.114640 1 Ce py 28 -1.115147 1 Ce pz
93 0.591299 1 Ce fxxy 94 0.591568 1 Ce fxxz
30 -0.564448 1 Ce py 31 -0.564705 1 Ce pz
98 0.462528 1 Ce fyyy 99 0.462747 1 Ce fyyz
Vector 37 Occ=0.000000D+00 E= 1.890615D-02
MO Center= 1.7D+00, 6.6D-12, 5.8D-12, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.263220 2 N py 133 -1.262646 2 N pz
27 -1.115147 1 Ce py 28 1.114640 1 Ce pz
93 0.591568 1 Ce fxxy 94 -0.591299 1 Ce fxxz
30 -0.564705 1 Ce py 31 0.564448 1 Ce pz
98 0.462739 1 Ce fyyy 99 -0.462537 1 Ce fyyz
Vector 38 Occ=0.000000D+00 E= 5.086429D-02
MO Center= 8.7D-01, 1.2D-09, 1.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.729390 2 N s 9 -3.557417 1 Ce s
126 -3.293051 2 N s 29 -2.095681 1 Ce px
26 -1.888305 1 Ce px 131 -1.782570 2 N px
95 0.861879 1 Ce fxyy 97 0.861879 1 Ce fxzz
122 0.620573 2 N s 59 -0.532995 1 Ce dyy
Vector 39 Occ=0.000000D+00 E= 5.499964D-02
MO Center= 2.8D-01, -1.0D-09, -1.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.888669 1 Ce py 28 6.908418 1 Ce pz
93 -2.862096 1 Ce fxxy 94 -2.870301 1 Ce fxxz
98 -2.754955 1 Ce fyyy 99 -2.762832 1 Ce fyyz
100 -2.754934 1 Ce fyzz 101 -2.762853 1 Ce fzzz
24 -1.862932 1 Ce py 25 -1.868273 1 Ce pz
Vector 40 Occ=0.000000D+00 E= 5.499964D-02
MO Center= 2.8D-01, -6.9D-12, -1.9D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.908418 1 Ce py 28 -6.888669 1 Ce pz
93 -2.870301 1 Ce fxxy 94 2.862096 1 Ce fxxz
98 -2.762853 1 Ce fyyy 99 2.754934 1 Ce fyyz
100 -2.762832 1 Ce fyzz 101 2.754955 1 Ce fzzz
24 -1.868273 1 Ce py 25 1.862932 1 Ce pz
Vector 41 Occ=0.000000D+00 E= 7.001199D-02
MO Center= 4.6D-01, -5.6D-10, -5.6D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.205905 1 Ce s 59 -4.224643 1 Ce dyy
61 -4.224643 1 Ce dzz 56 -2.972203 1 Ce dxx
10 -2.928186 1 Ce s 26 1.542117 1 Ce px
130 -1.505978 2 N s 8 -1.302187 1 Ce s
126 -1.276581 2 N s 127 0.895436 2 N px
Vector 42 Occ=0.000000D+00 E= 9.247887D-02
MO Center= 7.4D-01, -6.9D-11, -6.8D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.223697 1 Ce s 26 6.488148 1 Ce px
92 -3.114841 1 Ce fxxx 130 -2.897234 2 N s
56 -2.824659 1 Ce dxx 95 -2.788327 1 Ce fxyy
97 -2.788327 1 Ce fxzz 131 2.769825 2 N px
126 2.746590 2 N s 23 -2.405984 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.489890D-01
MO Center= 1.1D-01, 1.1D-11, 9.1D-12, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060825 1 Ce dyy 61 -1.060825 1 Ce dzz
112 -0.489976 1 Ce gyyyy 116 0.489976 1 Ce gzzzz
105 -0.473288 1 Ce gxxyy 107 0.473288 1 Ce gxxzz
47 -0.304864 1 Ce dyy 49 0.304864 1 Ce dzz
53 -0.187977 1 Ce dyy 55 0.187977 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.489913D-01
MO Center= 1.1D-01, -3.8D-11, -3.5D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121646 1 Ce dyz 113 -0.979938 1 Ce gyyyz
115 -0.979938 1 Ce gyzzz 106 -0.946567 1 Ce gxxyz
48 -0.609725 1 Ce dyz 54 -0.375971 1 Ce dyz
42 0.299607 1 Ce dyz 36 0.261313 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.312041D-01
MO Center= 3.7D-01, 1.4D-09, 1.4D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.232932 1 Ce dxy 58 2.233512 1 Ce dxz
27 1.338026 1 Ce py 28 1.338374 1 Ce pz
132 -1.068513 2 N py 133 -1.068790 2 N pz
108 -0.760517 1 Ce gxyyy 109 -0.760714 1 Ce gxyyz
110 -0.760517 1 Ce gxyzz 111 -0.760715 1 Ce gxzzz
Vector 46 Occ=0.000000D+00 E= 2.312041D-01
MO Center= 3.7D-01, 8.1D-11, 8.2D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.233512 1 Ce dxy 58 -2.232932 1 Ce dxz
27 1.338374 1 Ce py 28 -1.338026 1 Ce pz
132 -1.068790 2 N py 133 1.068513 2 N pz
108 -0.760715 1 Ce gxyyy 109 0.760517 1 Ce gxyyz
110 -0.760714 1 Ce gxyzz 111 0.760517 1 Ce gxzzz
Vector 47 Occ=0.000000D+00 E= 2.600040D-01
MO Center= 9.9D-01, -6.7D-10, -6.7D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.639213 1 Ce px 130 -14.000854 2 N s
95 -7.774650 1 Ce fxyy 97 -7.774650 1 Ce fxzz
92 -7.494831 1 Ce fxxx 23 -7.298510 1 Ce px
56 6.225232 1 Ce dxx 131 4.977587 2 N px
126 -4.276255 2 N s 9 3.781951 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.368797D-01
MO Center= 4.3D-01, -2.3D-10, -2.3D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.174500 1 Ce px 92 -4.994646 1 Ce fxxx
9 -3.263140 1 Ce s 95 -3.224517 1 Ce fxyy
97 -3.224517 1 Ce fxzz 130 -2.837195 2 N s
59 2.275998 1 Ce dyy 61 2.275998 1 Ce dzz
23 -1.941765 1 Ce px 131 1.418933 2 N px
Vector 49 Occ=0.000000D+00 E= 3.441445D-01
MO Center= 2.1D-01, -3.4D-11, -3.3D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909483 1 Ce fxyy 97 -1.909483 1 Ce fxzz
65 -0.485621 1 Ce fxyy 67 0.485621 1 Ce fxzz
85 -0.285682 1 Ce fxyy 87 0.285682 1 Ce fxzz
75 -0.234836 1 Ce fxyy 77 0.234836 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.441666D-01
MO Center= 2.1D-01, 3.4D-11, 3.3D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.818957 1 Ce fxyz 66 -0.971301 1 Ce fxyz
86 -0.571528 1 Ce fxyz 76 -0.469816 1 Ce fxyz
106 -0.196201 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.556450D-01
MO Center= 1.0D-01, 7.0D-13, 6.6D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.711209 1 Ce fyyz 100 -1.714041 1 Ce fyzz
98 0.571167 1 Ce fyyy 101 -0.570223 1 Ce fzzz
69 -0.413604 1 Ce fyyz 70 0.414288 1 Ce fyzz
89 -0.240109 1 Ce fyyz 90 0.240507 1 Ce fyzz
79 -0.196673 1 Ce fyyz 80 0.196999 1 Ce fyzz
Vector 52 Occ=0.000000D+00 E= 3.556450D-01
MO Center= 1.0D-01, 4.0D-12, 4.0D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.714041 1 Ce fyyz 100 1.711209 1 Ce fyzz
98 -0.570223 1 Ce fyyy 101 -0.571167 1 Ce fzzz
69 -0.414288 1 Ce fyyz 70 -0.413604 1 Ce fyzz
89 -0.240507 1 Ce fyyz 90 -0.240109 1 Ce fyzz
79 -0.196999 1 Ce fyyz 80 -0.196673 1 Ce fyzz
Vector 53 Occ=0.000000D+00 E= 4.957510D-01
MO Center= -1.4D-01, 4.6D-09, 4.6D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.139289 1 Ce s 126 6.467761 2 N s
56 -6.047840 1 Ce dxx 59 -3.964427 1 Ce dyy
61 -3.964427 1 Ce dzz 92 -3.389893 1 Ce fxxx
127 -2.816496 2 N px 8 -1.996975 1 Ce s
10 -1.934783 1 Ce s 50 -1.758455 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.037444D-01
MO Center= 1.7D-01, -2.3D-09, -2.3D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.115783 1 Ce fxxy 94 2.116234 1 Ce fxxz
27 1.276302 1 Ce py 28 1.276574 1 Ce pz
57 1.109852 1 Ce dxy 58 1.110088 1 Ce dxz
98 -0.947842 1 Ce fyyy 99 -0.947922 1 Ce fyyz
100 -0.947720 1 Ce fyzz 101 -0.948044 1 Ce fzzz
Vector 55 Occ=0.000000D+00 E= 5.037444D-01
MO Center= 1.7D-01, 1.9D-12, 2.7D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.116234 1 Ce fxxy 94 -2.115783 1 Ce fxxz
27 1.276574 1 Ce py 28 -1.276302 1 Ce pz
57 1.110088 1 Ce dxy 58 -1.109852 1 Ce dxz
98 -0.948044 1 Ce fyyy 99 0.947720 1 Ce fyyz
100 -0.947922 1 Ce fyzz 101 0.947842 1 Ce fzzz
Vector 56 Occ=0.000000D+00 E= 5.450079D-01
MO Center= 3.2D-01, -2.4D-09, -2.4D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 12.562418 1 Ce pz 27 12.462118 1 Ce py
94 -6.676203 1 Ce fxxz 93 -6.622900 1 Ce fxxy
99 -6.605633 1 Ce fyyz 101 -6.605653 1 Ce fzzz
98 -6.552913 1 Ce fyyy 100 -6.552893 1 Ce fyzz
25 -1.616635 1 Ce pz 24 -1.603728 1 Ce py
Vector 57 Occ=0.000000D+00 E= 5.450079D-01
MO Center= 3.2D-01, -5.8D-12, 1.1D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 12.562418 1 Ce py 28 -12.462118 1 Ce pz
93 -6.676203 1 Ce fxxy 94 6.622900 1 Ce fxxz
98 -6.605653 1 Ce fyyy 100 -6.605633 1 Ce fyzz
99 6.552893 1 Ce fyyz 101 6.552913 1 Ce fzzz
24 -1.616635 1 Ce py 25 1.603728 1 Ce pz
Vector 58 Occ=0.000000D+00 E= 5.730481D-01
MO Center= 1.6D+00, 4.4D-11, 4.9D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.167828 2 N s 130 -6.105155 2 N s
9 5.410489 1 Ce s 122 -3.977543 2 N s
26 2.238488 1 Ce px 140 -2.142551 2 N dxx
143 -1.979118 2 N dyy 145 -1.979118 2 N dzz
95 -1.680943 1 Ce fxyy 97 -1.680943 1 Ce fxzz
Vector 59 Occ=0.000000D+00 E= 6.507146D-01
MO Center= 1.5D+00, -1.5D-11, -1.6D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.849565 1 Ce px 95 -7.314236 1 Ce fxyy
97 -7.314236 1 Ce fxzz 92 -6.884049 1 Ce fxxx
23 -5.594274 1 Ce px 126 4.132498 2 N s
127 -3.725163 2 N px 130 -2.356468 2 N s
131 1.916508 2 N px 9 1.773832 1 Ce s
Vector 60 Occ=0.000000D+00 E= 6.588437D-01
MO Center= 1.7D+00, -1.5D-10, -1.5D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.112214 1 Ce py 28 3.117080 1 Ce pz
128 -1.611528 2 N py 129 -1.614048 2 N pz
98 -1.590500 1 Ce fyyy 99 -1.592979 1 Ce fyyz
100 -1.590492 1 Ce fyzz 101 -1.592987 1 Ce fzzz
103 0.884850 1 Ce gxxxy 104 0.886234 1 Ce gxxxz
Vector 61 Occ=0.000000D+00 E= 6.588437D-01
MO Center= 1.7D+00, -1.2D-12, -5.2D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.117080 1 Ce py 28 -3.112214 1 Ce pz
128 -1.614048 2 N py 129 1.611528 2 N pz
98 -1.592987 1 Ce fyyy 99 1.590492 1 Ce fyyz
100 -1.592979 1 Ce fyzz 101 1.590500 1 Ce fzzz
103 0.886234 1 Ce gxxxy 104 -0.884850 1 Ce gxxxz
Vector 62 Occ=0.000000D+00 E= 7.869090D-01
MO Center= 6.9D-01, -4.1D-10, -4.1D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 41.545055 1 Ce px 95 -17.183958 1 Ce fxyy
97 -17.183958 1 Ce fxzz 92 -14.750788 1 Ce fxxx
130 -13.144719 2 N s 126 -10.368770 2 N s
23 -9.592782 1 Ce px 56 7.170717 1 Ce dxx
131 4.035895 2 N px 9 3.972115 1 Ce s
Vector 63 Occ=0.000000D+00 E= 8.779292D-01
MO Center= -2.7D-02, 2.0D-11, 2.0D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.992817 2 N s 92 -4.811260 1 Ce fxxx
26 2.249699 1 Ce px 56 -2.085043 1 Ce dxx
105 -1.883155 1 Ce gxxyy 107 -1.883155 1 Ce gxxzz
95 -1.850058 1 Ce fxyy 97 -1.850058 1 Ce fxzz
127 -1.853381 2 N px 50 -1.527174 1 Ce dxx
Vector 64 Occ=0.000000D+00 E= 8.961621D-01
MO Center= 9.5D-01, -1.6D-11, -1.5D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.745995 1 Ce gxxyz 96 -1.299698 1 Ce fxyz
144 1.261585 2 N dyz 54 -0.520715 1 Ce dyz
60 -0.273386 1 Ce dyz 113 -0.211083 1 Ce gyyyz
115 -0.211083 1 Ce gyzzz
Vector 65 Occ=0.000000D+00 E= 8.961621D-01
MO Center= 9.5D-01, -7.3D-12, -8.4D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.873002 1 Ce gxxyy 107 -1.873002 1 Ce gxxzz
95 -0.649839 1 Ce fxyy 97 0.649839 1 Ce fxzz
143 0.630794 2 N dyy 145 -0.630794 2 N dzz
53 -0.260373 1 Ce dyy 55 0.260373 1 Ce dzz
Vector 66 Occ=0.000000D+00 E= 1.109023D+00
MO Center= 1.2D-01, -2.7D-11, -2.6D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Ce gyyyz 115 -2.958040 1 Ce gyzzz
Vector 67 Occ=0.000000D+00 E= 1.109031D+00
MO Center= 1.2D-01, -3.5D-11, -3.4D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.364209 1 Ce gyyzz 112 -0.775918 1 Ce gyyyy
116 -0.775918 1 Ce gzzzz 8 -0.328731 1 Ce s
7 -0.171955 1 Ce s 50 0.152609 1 Ce dxx
Vector 68 Occ=0.000000D+00 E= 1.112251D+00
MO Center= 1.5D-01, -5.8D-11, -6.0D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -4.471485 1 Ce gxyzz 109 4.397471 1 Ce gxyyz
108 1.490523 1 Ce gxyyy 111 -1.465851 1 Ce gxzzz
Vector 69 Occ=0.000000D+00 E= 1.112251D+00
MO Center= 1.5D-01, -5.2D-11, -5.3D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.471485 1 Ce gxyyz 110 4.397471 1 Ce gxyzz
111 -1.490523 1 Ce gxzzz 108 -1.465851 1 Ce gxyyy
Vector 70 Occ=0.000000D+00 E= 1.163267D+00
MO Center= 1.2D-01, -2.9D-11, -2.9D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 6.516784 1 Ce dyz 113 -5.634909 1 Ce gyyyz
115 -5.634909 1 Ce gyzzz 106 -4.301005 1 Ce gxxyz
60 1.392568 1 Ce dyz 48 -0.994795 1 Ce dyz
36 -0.570458 1 Ce dyz 42 0.182128 1 Ce dyz
Vector 71 Occ=0.000000D+00 E= 1.163269D+00
MO Center= 1.2D-01, -5.1D-11, -5.2D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.258384 1 Ce dyy 55 -3.258384 1 Ce dzz
112 -2.817448 1 Ce gyyyy 116 2.817448 1 Ce gzzzz
105 -2.150506 1 Ce gxxyy 107 2.150506 1 Ce gxxzz
59 0.696280 1 Ce dyy 61 -0.696280 1 Ce dzz
47 -0.497392 1 Ce dyy 49 0.497392 1 Ce dzz
Vector 72 Occ=0.000000D+00 E= 1.221902D+00
MO Center= 4.2D-01, 1.5D-11, 1.3D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.781758 1 Ce gxyyy 109 3.782988 1 Ce gxyyz
110 3.781790 1 Ce gxyzz 111 3.782955 1 Ce gxzzz
51 -2.827235 1 Ce dxy 52 -2.828130 1 Ce dxz
103 1.188325 1 Ce gxxxy 104 1.188702 1 Ce gxxxz
27 -1.065516 1 Ce py 28 -1.065853 1 Ce pz
Vector 73 Occ=0.000000D+00 E= 1.221902D+00
MO Center= 4.2D-01, -1.6D-11, -1.5D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.782955 1 Ce gxyyy 109 -3.781790 1 Ce gxyyz
110 3.782988 1 Ce gxyzz 111 -3.781757 1 Ce gxzzz
51 -2.828130 1 Ce dxy 52 2.827235 1 Ce dxz
103 1.188702 1 Ce gxxxy 104 -1.188325 1 Ce gxxxz
27 -1.065853 1 Ce py 28 1.065516 1 Ce pz
Vector 74 Occ=0.000000D+00 E= 1.242829D+00
MO Center= 6.9D-01, -1.3D-11, -1.4D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.570492 1 Ce dxy 52 3.571159 1 Ce dxz
103 -3.180899 1 Ce gxxxy 104 -3.181492 1 Ce gxxxz
108 -2.326686 1 Ce gxyyy 109 -2.327118 1 Ce gxyyz
110 -2.326684 1 Ce gxyzz 111 -2.327120 1 Ce gxzzz
57 1.205478 1 Ce dxy 58 1.205703 1 Ce dxz
Vector 75 Occ=0.000000D+00 E= 1.242829D+00
MO Center= 6.9D-01, -2.8D-11, -2.8D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.571159 1 Ce dxy 52 -3.570492 1 Ce dxz
103 -3.181492 1 Ce gxxxy 104 3.180899 1 Ce gxxxz
108 -2.327120 1 Ce gxyyy 109 2.326684 1 Ce gxyyz
110 -2.327118 1 Ce gxyzz 111 2.326686 1 Ce gxzzz
57 1.205703 1 Ce dxy 58 -1.205478 1 Ce dxz
Vector 76 Occ=0.000000D+00 E= 1.309806D+00
MO Center= 3.5D-01, -4.5D-11, -4.5D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.707875 2 N s 105 -3.886077 1 Ce gxxyy
107 -3.886077 1 Ce gxxzz 9 3.184572 1 Ce s
114 2.942642 1 Ce gyyzz 23 -2.130001 1 Ce px
53 -2.068377 1 Ce dyy 55 -2.068377 1 Ce dzz
26 -1.961553 1 Ce px 50 1.925931 1 Ce dxx
Vector 77 Occ=0.000000D+00 E= 1.397687D+00
MO Center= 8.5D-01, -1.5D-11, -1.6D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.729231 1 Ce gxxyy 107 -3.729231 1 Ce gxxzz
143 -0.838723 2 N dyy 145 0.838723 2 N dzz
95 0.791409 1 Ce fxyy 97 -0.791409 1 Ce fxzz
53 -0.509305 1 Ce dyy 55 0.509305 1 Ce dzz
Vector 78 Occ=0.000000D+00 E= 1.397687D+00
MO Center= 8.5D-01, -2.1D-11, -2.0D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.458475 1 Ce gxxyz 144 -1.677450 2 N dyz
96 1.582855 1 Ce fxyz 54 -1.018635 1 Ce dyz
48 0.181424 1 Ce dyz
Vector 79 Occ=0.000000D+00 E= 1.547460D+00
MO Center= 5.5D-01, 3.8D-10, 3.8D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.438875 2 N s 127 -5.803267 2 N px
9 4.954884 1 Ce s 56 -4.821820 1 Ce dxx
92 -4.632808 1 Ce fxxx 102 -4.183608 1 Ce gxxxx
26 -3.550815 1 Ce px 23 -2.392521 1 Ce px
53 -2.402008 1 Ce dyy 55 -2.402008 1 Ce dzz
Vector 80 Occ=0.000000D+00 E= 1.611743D+00
MO Center= 1.2D-01, 3.0D-10, 3.0D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.713987 1 Ce py 28 10.739029 1 Ce pz
93 -8.030045 1 Ce fxxy 94 -8.048813 1 Ce fxxz
98 -6.638351 1 Ce fyyy 99 -6.653840 1 Ce fyyz
100 -6.638324 1 Ce fyzz 101 -6.653867 1 Ce fzzz
24 6.538765 1 Ce py 25 6.554048 1 Ce pz
Vector 81 Occ=0.000000D+00 E= 1.611743D+00
MO Center= 1.2D-01, 3.8D-12, 2.4D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.739029 1 Ce py 28 -10.713987 1 Ce pz
93 -8.048813 1 Ce fxxy 94 8.030045 1 Ce fxxz
98 -6.653867 1 Ce fyyy 99 6.638324 1 Ce fyyz
100 -6.653840 1 Ce fyzz 101 6.638351 1 Ce fzzz
24 6.554048 1 Ce py 25 -6.538765 1 Ce pz
Vector 82 Occ=0.000000D+00 E= 1.687296D+00
MO Center= 3.7D-01, -3.0D-10, -3.0D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 4.696422 1 Ce py 28 4.697705 1 Ce pz
103 4.306645 1 Ce gxxxy 104 4.307822 1 Ce gxxxz
98 -3.270238 1 Ce fyyy 99 -3.271297 1 Ce fyyz
100 -3.270404 1 Ce fyzz 101 -3.271132 1 Ce fzzz
24 3.237083 1 Ce py 25 3.237967 1 Ce pz
Vector 83 Occ=0.000000D+00 E= 1.687296D+00
MO Center= 3.7D-01, -3.3D-11, -3.4D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 4.697705 1 Ce py 28 -4.696422 1 Ce pz
103 4.307822 1 Ce gxxxy 104 -4.306645 1 Ce gxxxz
98 -3.271132 1 Ce fyyy 99 3.270404 1 Ce fyyz
100 -3.271297 1 Ce fyzz 101 3.270238 1 Ce fzzz
24 3.237967 1 Ce py 25 -3.237083 1 Ce pz
Vector 84 Occ=0.000000D+00 E= 1.795377D+00
MO Center= 1.3D-01, 3.3D-11, 3.4D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.160325 1 Ce fyyz 90 -2.161008 1 Ce fyzz
99 -1.061549 1 Ce fyyz 100 1.061885 1 Ce fyzz
69 -0.730889 1 Ce fyyz 70 0.731120 1 Ce fyzz
88 0.720079 1 Ce fyyy 91 -0.719852 1 Ce fzzz
79 -0.623916 1 Ce fyyz 80 0.624113 1 Ce fyzz
Vector 85 Occ=0.000000D+00 E= 1.795377D+00
MO Center= 1.3D-01, 2.1D-11, 2.1D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.161008 1 Ce fyyz 90 2.160325 1 Ce fyzz
99 -1.061885 1 Ce fyyz 100 -1.061549 1 Ce fyzz
69 -0.731120 1 Ce fyyz 70 -0.730889 1 Ce fyzz
88 -0.719852 1 Ce fyyy 91 -0.720079 1 Ce fzzz
79 -0.624113 1 Ce fyyz 80 -0.623916 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.796440D+00
MO Center= 8.2D-01, -9.6D-11, -9.6D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 26.844676 1 Ce px 95 -15.001136 1 Ce fxyy
97 -15.001136 1 Ce fxzz 92 -11.360956 1 Ce fxxx
130 -7.292773 2 N s 82 -6.093097 1 Ce fxxx
85 -4.910661 1 Ce fxyy 87 -4.910661 1 Ce fxzz
23 4.275820 1 Ce px 9 2.974488 1 Ce s
Vector 87 Occ=0.000000D+00 E= 1.808963D+00
MO Center= 1.2D-01, 6.2D-11, 5.9D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.502134 1 Ce fxyy 87 -2.502134 1 Ce fxzz
95 -1.293545 1 Ce fxyy 97 1.293545 1 Ce fxzz
65 -0.841716 1 Ce fxyy 67 0.841716 1 Ce fxzz
75 -0.724775 1 Ce fxyy 77 0.724775 1 Ce fxzz
105 -0.181030 1 Ce gxxyy 107 0.181030 1 Ce gxxzz
Vector 88 Occ=0.000000D+00 E= 1.809027D+00
MO Center= 1.2D-01, -7.6D-11, -7.3D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.004318 1 Ce fxyz 96 -2.587031 1 Ce fxyz
66 -1.683424 1 Ce fxyz 76 -1.449792 1 Ce fxyz
106 -0.361978 1 Ce gxxyz
Vector 89 Occ=0.000000D+00 E= 1.840831D+00
MO Center= 7.6D-01, 3.2D-11, 3.2D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 26.533605 1 Ce px 92 -13.184621 1 Ce fxxx
95 -12.180759 1 Ce fxyy 97 -12.180759 1 Ce fxzz
126 -10.778998 2 N s 130 -4.825364 2 N s
50 4.682946 1 Ce dxx 85 -4.273617 1 Ce fxyy
87 -4.273617 1 Ce fxzz 82 -4.142285 1 Ce fxxx
Vector 90 Occ=0.000000D+00 E= 2.044444D+00
MO Center= 8.6D-01, 2.3D-09, 2.3D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.093347 1 Ce gxxxy 104 3.093693 1 Ce gxxxz
141 1.734399 2 N dxy 142 1.734594 2 N dxz
83 1.516670 1 Ce fxxy 84 1.516840 1 Ce fxxz
24 1.221127 1 Ce py 25 1.221263 1 Ce pz
128 -1.023067 2 N py 129 -1.023181 2 N pz
Vector 91 Occ=0.000000D+00 E= 2.044444D+00
MO Center= 8.6D-01, -2.7D-12, -1.7D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.093693 1 Ce gxxxy 104 -3.093347 1 Ce gxxxz
141 1.734594 2 N dxy 142 -1.734399 2 N dxz
83 1.516840 1 Ce fxxy 84 -1.516670 1 Ce fxxz
24 1.221263 1 Ce py 25 -1.221127 1 Ce pz
128 -1.023181 2 N py 129 1.023067 2 N pz
Vector 92 Occ=0.000000D+00 E= 2.056449D+00
MO Center= 1.7D+00, -1.9D-09, -1.9D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.962358 2 N s 140 -3.244588 2 N dxx
9 2.518031 1 Ce s 130 -2.247332 2 N s
143 -1.925145 2 N dyy 145 -1.925145 2 N dzz
50 1.880142 1 Ce dxx 26 -1.791534 1 Ce px
114 1.482595 1 Ce gyyzz 95 1.405588 1 Ce fxyy
Vector 93 Occ=0.000000D+00 E= 2.303878D+00
MO Center= 4.6D-01, 9.5D-11, 9.5D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.115272 1 Ce px 85 -4.025063 1 Ce fxyy
87 -4.025063 1 Ce fxzz 105 -2.803660 1 Ce gxxyy
107 -2.803660 1 Ce gxxzz 8 2.581249 1 Ce s
114 -2.441662 1 Ce gyyzz 9 -1.988666 1 Ce s
26 1.833277 1 Ce px 92 -1.817166 1 Ce fxxx
Vector 94 Occ=0.000000D+00 E= 2.444146D+00
MO Center= 3.1D-01, 2.6D-10, 2.6D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.543465 1 Ce px 126 -9.934012 2 N s
102 5.890525 1 Ce gxxxx 95 -5.505530 1 Ce fxyy
97 -5.505530 1 Ce fxzz 127 3.881188 2 N px
23 3.797926 1 Ce px 130 -3.604997 2 N s
105 3.451460 1 Ce gxxyy 107 3.451460 1 Ce gxxzz
Vector 95 Occ=0.000000D+00 E= 3.600086D+00
MO Center= 1.3D-01, 8.1D-11, 7.3D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.483823 1 Ce dyz 106 -7.520725 1 Ce gxxyz
113 -7.439661 1 Ce gyyyz 115 -7.439661 1 Ce gyzzz
48 -6.568647 1 Ce dyz 42 1.755841 1 Ce dyz
60 0.795168 1 Ce dyz 36 0.611848 1 Ce dyz
Vector 96 Occ=0.000000D+00 E= 3.600093D+00
MO Center= 1.3D-01, -3.3D-11, -2.7D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.241909 1 Ce dyy 55 -6.241909 1 Ce dzz
105 -3.760358 1 Ce gxxyy 107 3.760358 1 Ce gxxzz
112 -3.719830 1 Ce gyyyy 116 3.719830 1 Ce gzzzz
47 -3.284318 1 Ce dyy 49 3.284318 1 Ce dzz
41 0.877915 1 Ce dyy 43 -0.877915 1 Ce dzz
Vector 97 Occ=0.000000D+00 E= 3.653603D+00
MO Center= 2.4D-01, -5.5D-10, -5.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.956918 1 Ce dxy 52 8.957840 1 Ce dxz
103 -5.826769 1 Ce gxxxy 104 -5.827369 1 Ce gxxxz
108 -5.331618 1 Ce gxyyy 109 -5.332167 1 Ce gxyyz
110 -5.331618 1 Ce gxyzz 111 -5.332167 1 Ce gxzzz
45 -4.628428 1 Ce dxy 46 -4.628905 1 Ce dxz
Vector 98 Occ=0.000000D+00 E= 3.653603D+00
MO Center= 2.4D-01, 2.7D-11, 2.9D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.957840 1 Ce dxy 52 -8.956918 1 Ce dxz
103 -5.827369 1 Ce gxxxy 104 5.826769 1 Ce gxxxz
108 -5.332167 1 Ce gxyyy 109 5.331618 1 Ce gxyyz
110 -5.332167 1 Ce gxyzz 111 5.331618 1 Ce gxzzz
45 -4.628905 1 Ce dxy 46 4.628428 1 Ce dxz
Vector 99 Occ=0.000000D+00 E= 3.684566D+00
MO Center= 6.5D-01, 4.3D-10, 4.3D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 15.817904 1 Ce px 23 13.165300 1 Ce px
82 -11.655748 1 Ce fxxx 85 -11.292125 1 Ce fxyy
87 -11.292125 1 Ce fxzz 95 -9.352168 1 Ce fxyy
97 -9.352168 1 Ce fxzz 92 -8.266936 1 Ce fxxx
20 6.648098 1 Ce px 50 -4.303654 1 Ce dxx
Vector 100 Occ=0.000000D+00 E= 3.716046D+00
MO Center= 8.4D-02, -7.7D-10, -7.7D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.590392 1 Ce py 25 13.514463 1 Ce pz
83 -9.976582 1 Ce fxxy 88 -10.024317 1 Ce fyyy
90 -10.024315 1 Ce fyzz 84 -9.920842 1 Ce fxxz
89 -9.968309 1 Ce fyyz 91 -9.968311 1 Ce fzzz
27 8.442818 1 Ce py 28 8.395648 1 Ce pz
Vector 101 Occ=0.000000D+00 E= 3.716046D+00
MO Center= 8.4D-02, -3.2D-11, -2.8D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -13.590392 1 Ce pz 24 13.514463 1 Ce py
84 9.976582 1 Ce fxxz 89 10.024315 1 Ce fyyz
91 10.024317 1 Ce fzzz 83 -9.920842 1 Ce fxxy
88 -9.968311 1 Ce fyyy 90 -9.968309 1 Ce fyzz
28 -8.442818 1 Ce pz 27 8.395648 1 Ce py
Vector 102 Occ=0.000000D+00 E= 3.890319D+00
MO Center= 1.6D+00, -2.9D-12, -3.0D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.235878 2 N py 125 1.236390 2 N pz
93 -1.053546 1 Ce fxxy 94 -1.053981 1 Ce fxxz
51 -1.036968 1 Ce dxy 52 -1.037396 1 Ce dxz
108 0.953090 1 Ce gxyyy 109 0.953485 1 Ce gxyyz
110 0.953090 1 Ce gxyzz 111 0.953485 1 Ce gxzzz
Vector 103 Occ=0.000000D+00 E= 3.890319D+00
MO Center= 1.6D+00, -3.1D-14, 1.4D-14, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.236390 2 N py 125 -1.235878 2 N pz
93 -1.053981 1 Ce fxxy 94 1.053546 1 Ce fxxz
51 -1.037396 1 Ce dxy 52 1.036968 1 Ce dxz
108 0.953485 1 Ce gxyyy 109 -0.953090 1 Ce gxyyz
110 0.953485 1 Ce gxyzz 111 -0.953090 1 Ce gxzzz
Vector 104 Occ=0.000000D+00 E= 3.965897D+00
MO Center= -2.0D-01, -4.6D-12, -4.7D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.761818 1 Ce px 23 11.035855 1 Ce px
92 -10.739984 1 Ce fxxx 95 -10.048693 1 Ce fxyy
97 -10.048693 1 Ce fxzz 85 -9.843443 1 Ce fxyy
87 -9.843443 1 Ce fxzz 82 -9.296719 1 Ce fxxx
50 7.907458 1 Ce dxx 102 -5.123534 1 Ce gxxxx
Vector 105 Occ=0.000000D+00 E= 4.717105D+00
MO Center= 1.8D+00, -4.2D-13, -4.0D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.977701 2 N dyz 144 -1.131148 2 N dyz
106 0.929351 1 Ce gxxyz 96 0.617761 1 Ce fxyz
54 -0.257616 1 Ce dyz
Vector 106 Occ=0.000000D+00 E= 4.717105D+00
MO Center= 1.8D+00, -2.0D-13, -2.7D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.988850 2 N dyy 139 -0.988850 2 N dzz
143 -0.565574 2 N dyy 145 0.565574 2 N dzz
105 0.464675 1 Ce gxxyy 107 -0.464675 1 Ce gxxzz
95 0.308875 1 Ce fxyy 97 -0.308875 1 Ce fxzz
Vector 107 Occ=0.000000D+00 E= 4.872337D+00
MO Center= 1.6D+00, -5.5D-14, -8.5D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.846664 1 Ce px 23 5.502546 1 Ce px
126 -4.182577 2 N s 95 -3.142673 1 Ce fxyy
97 -3.142673 1 Ce fxzz 123 3.149030 2 N px
20 -2.897465 1 Ce px 50 2.682744 1 Ce dxx
127 2.629481 2 N px 140 -2.342406 2 N dxx
Vector 108 Occ=0.000000D+00 E= 4.974742D+00
MO Center= 1.7D+00, 7.3D-12, 7.3D-12, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.120167 1 Ce gxxxy 104 2.120067 1 Ce gxxxz
51 -1.707003 1 Ce dxy 52 -1.706922 1 Ce dxz
141 1.447831 2 N dxy 142 1.447762 2 N dxz
135 -1.436731 2 N dxy 136 -1.436663 2 N dxz
93 1.291150 1 Ce fxxy 94 1.291089 1 Ce fxxz
Vector 109 Occ=0.000000D+00 E= 4.974742D+00
MO Center= 1.7D+00, -1.2D-13, -1.2D-13, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.120067 1 Ce gxxxy 104 -2.120167 1 Ce gxxxz
51 -1.706922 1 Ce dxy 52 1.707003 1 Ce dxz
141 1.447762 2 N dxy 142 -1.447831 2 N dxz
135 -1.436663 2 N dxy 136 1.436731 2 N dxz
93 1.291089 1 Ce fxxy 94 -1.291150 1 Ce fxxz
Vector 110 Occ=0.000000D+00 E= 5.383331D+00
MO Center= 1.4D+00, 9.5D-12, 9.5D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.200295 2 N s 26 -5.358139 1 Ce px
23 -5.000087 1 Ce px 85 3.453854 1 Ce fxyy
87 3.453854 1 Ce fxzz 82 3.260204 1 Ce fxxx
127 -2.471415 2 N px 95 2.188686 1 Ce fxyy
97 2.188686 1 Ce fxzz 102 -2.067471 1 Ce gxxxx
Vector 111 Occ=0.000000D+00 E= 6.154730D+00
MO Center= 1.2D-01, -1.3D-11, -1.3D-11, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.542731 1 Ce fyyz 80 -2.543747 1 Ce fyzz
69 -1.630358 1 Ce fyyz 70 1.631009 1 Ce fyzz
89 -1.587973 1 Ce fyyz 90 1.588608 1 Ce fyzz
78 0.847422 1 Ce fyyy 81 -0.847083 1 Ce fzzz
68 -0.543351 1 Ce fyyy 71 0.543134 1 Ce fzzz
Vector 112 Occ=0.000000D+00 E= 6.154730D+00
MO Center= 1.2D-01, -7.8D-12, -7.6D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.543747 1 Ce fyyz 80 2.542732 1 Ce fyzz
69 -1.631009 1 Ce fyyz 70 -1.630358 1 Ce fyzz
89 -1.588608 1 Ce fyyz 90 -1.587973 1 Ce fyzz
78 -0.847083 1 Ce fyyy 81 -0.847422 1 Ce fzzz
68 0.543134 1 Ce fyyy 71 0.543351 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 6.173689D+00
MO Center= 1.3D-01, 9.4D-12, 9.5D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.935603 1 Ce fxyy 77 -2.935603 1 Ce fxzz
65 -1.882609 1 Ce fxyy 67 1.882609 1 Ce fxzz
85 -1.835867 1 Ce fxyy 87 1.835867 1 Ce fxzz
95 0.590426 1 Ce fxyy 97 -0.590426 1 Ce fxzz
Vector 114 Occ=0.000000D+00 E= 6.173961D+00
MO Center= 1.3D-01, -3.0D-12, -3.1D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.871123 1 Ce fxyz 66 -3.765333 1 Ce fxyz
86 -3.671621 1 Ce fxyz 96 1.180809 1 Ce fxyz
Vector 115 Occ=0.000000D+00 E= 6.304924D+00
MO Center= 1.6D-01, -1.3D-11, -1.4D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.653551 1 Ce fxxy 74 2.653550 1 Ce fxxz
83 -1.770896 1 Ce fxxy 84 -1.770896 1 Ce fxxz
63 -1.668346 1 Ce fxxy 64 -1.668346 1 Ce fxxz
78 -0.681925 1 Ce fyyy 79 -0.679966 1 Ce fyyz
80 -0.679966 1 Ce fyzz 81 -0.681925 1 Ce fzzz
Vector 116 Occ=0.000000D+00 E= 6.304924D+00
MO Center= 1.6D-01, -3.5D-13, 3.5D-13, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.653550 1 Ce fxxy 74 -2.653551 1 Ce fxxz
83 -1.770896 1 Ce fxxy 84 1.770896 1 Ce fxxz
63 -1.668346 1 Ce fxxy 64 1.668346 1 Ce fxxz
78 -0.681925 1 Ce fyyy 79 0.679966 1 Ce fyyz
80 -0.679966 1 Ce fyzz 81 0.681925 1 Ce fzzz
Vector 117 Occ=0.000000D+00 E= 6.861763D+00
MO Center= 3.9D-01, -1.3D-11, -1.3D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.667932 1 Ce px 85 -3.167696 1 Ce fxyy
87 -3.167696 1 Ce fxzz 75 2.369350 1 Ce fxyy
77 2.369350 1 Ce fxzz 50 1.860200 1 Ce dxx
123 1.755597 2 N px 72 -1.610436 1 Ce fxxx
122 -1.582559 2 N s 140 -1.331328 2 N dxx
Vector 118 Occ=0.000000D+00 E= 7.310972D+00
MO Center= 4.2D-02, -2.5D-09, -2.5D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.565496 2 N s 105 4.370591 1 Ce gxxyy
107 4.370591 1 Ce gxxzz 44 3.664654 1 Ce dxx
20 -3.351013 1 Ce px 8 -3.252923 1 Ce s
47 3.093954 1 Ce dyy 49 3.093954 1 Ce dzz
102 3.069207 1 Ce gxxxx 50 -2.801265 1 Ce dxx
Vector 119 Occ=0.000000D+00 E= 7.840818D+00
MO Center= 1.2D-01, 2.1D-09, 2.1D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.008971 1 Ce py 22 16.515408 1 Ce pz
24 12.841560 1 Ce py 25 12.468926 1 Ce pz
83 -11.532282 1 Ce fxxy 88 -11.557670 1 Ce fyyy
90 -11.557661 1 Ce fyzz 84 -11.197641 1 Ce fxxz
89 -11.222284 1 Ce fyyz 91 -11.222292 1 Ce fzzz
Vector 120 Occ=0.000000D+00 E= 7.840818D+00
MO Center= 1.2D-01, -6.7D-13, 6.1D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -17.008971 1 Ce pz 21 16.515408 1 Ce py
25 -12.841560 1 Ce pz 24 12.468926 1 Ce py
84 11.532282 1 Ce fxxz 89 11.557661 1 Ce fyyz
91 11.557670 1 Ce fzzz 83 -11.197641 1 Ce fxxy
88 -11.222292 1 Ce fyyy 90 -11.222284 1 Ce fyzz
Vector 121 Occ=0.000000D+00 E= 8.061199D+00
MO Center= 2.5D-01, 8.6D-11, 8.6D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.351002 1 Ce px 23 18.137009 1 Ce px
82 -17.818557 1 Ce fxxx 85 -17.487062 1 Ce fxyy
87 -17.487062 1 Ce fxzz 26 17.258492 1 Ce px
17 -12.932792 1 Ce px 95 -9.849979 1 Ce fxyy
97 -9.849979 1 Ce fxzz 92 -9.122081 1 Ce fxxx
Vector 122 Occ=0.000000D+00 E= 1.027839D+01
MO Center= 1.2D-01, -3.1D-13, 3.7D-13, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.744524 1 Ce dyz 48 -7.416590 1 Ce dyz
42 7.076776 1 Ce dyz 106 -4.891067 1 Ce gxxyz
113 -4.849289 1 Ce gyyyz 115 -4.849289 1 Ce gyzzz
36 -3.491695 1 Ce dyz 60 0.413188 1 Ce dyz
Vector 123 Occ=0.000000D+00 E= 1.027841D+01
MO Center= 1.2D-01, -1.9D-11, -1.9D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.372272 1 Ce dyy 55 -4.372272 1 Ce dzz
47 -3.708300 1 Ce dyy 49 3.708300 1 Ce dzz
41 3.538389 1 Ce dyy 43 -3.538389 1 Ce dzz
105 -2.445539 1 Ce gxxyy 107 2.445539 1 Ce gxxzz
112 -2.424651 1 Ce gyyyy 116 2.424651 1 Ce gzzzz
Vector 124 Occ=0.000000D+00 E= 1.037761D+01
MO Center= 1.3D-01, -1.3D-11, -1.2D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.535777 1 Ce dxy 52 -6.535669 1 Ce dxz
45 -5.409425 1 Ce dxy 46 5.409336 1 Ce dxz
39 5.060929 1 Ce dxy 40 -5.060845 1 Ce dxz
103 -3.882761 1 Ce gxxxy 104 3.882696 1 Ce gxxxz
108 -3.692438 1 Ce gxyyy 109 3.692377 1 Ce gxyyz
Vector 125 Occ=0.000000D+00 E= 1.037761D+01
MO Center= 1.3D-01, -2.9D-11, -2.9D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.535669 1 Ce dxy 52 6.535777 1 Ce dxz
45 -5.409336 1 Ce dxy 46 -5.409425 1 Ce dxz
39 5.060845 1 Ce dxy 40 5.060929 1 Ce dxz
103 -3.882696 1 Ce gxxxy 104 -3.882761 1 Ce gxxxz
108 -3.692377 1 Ce gxyyy 109 -3.692438 1 Ce gxyyz
Vector 126 Occ=0.000000D+00 E= 1.062540D+01
MO Center= 1.4D-01, -4.4D-12, -4.4D-12, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 6.512816 1 Ce dxx 44 -5.399345 1 Ce dxx
102 -4.477921 1 Ce gxxxx 38 4.390660 1 Ce dxx
53 -3.169396 1 Ce dyy 55 -3.169396 1 Ce dzz
114 3.184822 1 Ce gyyzz 105 -2.713706 1 Ce gxxyy
107 -2.713706 1 Ce gxxzz 32 -2.154142 1 Ce dxx
Vector 127 Occ=0.000000D+00 E= 1.266039D+01
MO Center= 1.8D+00, -7.7D-14, -6.9D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.260425 2 N s 126 6.689604 2 N s
134 -3.219180 2 N dxx 137 -3.211068 2 N dyy
139 -3.211068 2 N dzz 26 -2.645522 1 Ce px
143 -2.411181 2 N dyy 145 -2.411181 2 N dzz
140 -2.204674 2 N dxx 118 -1.858391 2 N s
Vector 128 Occ=0.000000D+00 E= 1.675746D+01
MO Center= 1.3D-01, 2.7D-12, -2.4D-12, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.404813 1 Ce py 22 -17.374718 1 Ce pz
73 -11.507604 1 Ce fxxy 74 11.487706 1 Ce fxxz
78 -11.505445 1 Ce fyyy 79 11.485555 1 Ce fyyz
80 -11.505450 1 Ce fyzz 81 11.485551 1 Ce fzzz
24 8.814105 1 Ce py 25 -8.798864 1 Ce pz
Vector 129 Occ=0.000000D+00 E= 1.675746D+01
MO Center= 1.3D-01, 2.5D-09, 2.6D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.374718 1 Ce py 22 17.404813 1 Ce pz
73 -11.487706 1 Ce fxxy 74 -11.507604 1 Ce fxxz
78 -11.485551 1 Ce fyyy 79 -11.505450 1 Ce fyyz
80 -11.485555 1 Ce fyzz 81 -11.505445 1 Ce fzzz
24 8.798864 1 Ce py 25 8.814105 1 Ce pz
Vector 130 Occ=0.000000D+00 E= 1.693953D+01
MO Center= 1.2D-01, 9.8D-13, 9.8D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.742474 1 Ce px 72 -16.652435 1 Ce fxxx
75 -16.694793 1 Ce fxyy 77 -16.694793 1 Ce fxzz
82 -13.690247 1 Ce fxxx 85 -13.633949 1 Ce fxyy
87 -13.633949 1 Ce fxzz 23 12.884633 1 Ce px
26 10.530328 1 Ce px 17 9.322226 1 Ce px
Vector 131 Occ=0.000000D+00 E= 2.458688D+01
MO Center= 1.3D-01, -2.0D-09, -2.0D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.908050 1 Ce s 4 -24.811900 1 Ce s
32 -12.955212 1 Ce dxx 35 -12.890289 1 Ce dyy
37 -12.890289 1 Ce dzz 3 12.341070 1 Ce s
2 -4.688885 1 Ce s 6 4.468824 1 Ce s
7 3.041361 1 Ce s 44 -2.725757 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 4.998804D+01
MO Center= 1.8D+00, -1.0D-13, -9.5D-14, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.931538 2 N s 122 5.679075 2 N s
118 -4.384401 2 N s 117 2.624966 2 N s
137 -2.526711 2 N dyy 139 -2.526711 2 N dzz
134 -2.486087 2 N dxx 143 -2.400586 2 N dyy
145 -2.400586 2 N dzz 26 -2.215719 1 Ce px
Vector 133 Occ=0.000000D+00 E= 6.284255D+01
MO Center= 1.2D-01, 1.0D-13, -5.4D-14, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.253563 1 Ce py 22 -6.253617 1 Ce pz
15 5.498134 1 Ce py 16 -5.498182 1 Ce pz
18 5.430008 1 Ce py 19 -5.430055 1 Ce pz
73 -5.124979 1 Ce fxxy 74 5.125024 1 Ce fxxz
78 -5.124080 1 Ce fyyy 79 5.124124 1 Ce fyyz
Vector 134 Occ=0.000000D+00 E= 6.284255D+01
MO Center= 1.2D-01, 9.9D-11, 9.9D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.253617 1 Ce py 22 6.253563 1 Ce pz
15 5.498182 1 Ce py 16 5.498134 1 Ce pz
18 5.430055 1 Ce py 19 5.430008 1 Ce pz
73 -5.125024 1 Ce fxxy 74 -5.124979 1 Ce fxxz
78 -5.124124 1 Ce fyyy 79 -5.124080 1 Ce fyyz
Vector 135 Occ=0.000000D+00 E= 6.296742D+01
MO Center= 1.2D-01, -6.7D-13, -6.7D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.312782 1 Ce px 14 7.867434 1 Ce px
17 7.530459 1 Ce px 72 -7.442417 1 Ce fxxx
75 -7.455262 1 Ce fxyy 77 -7.455262 1 Ce fxzz
82 -5.023062 1 Ce fxxx 85 -5.003872 1 Ce fxyy
87 -5.003872 1 Ce fxzz 23 4.708719 1 Ce px
Vector 136 Occ=0.000000D+00 E= 8.716110D+01
MO Center= 1.3D-01, -2.8D-10, -2.8D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.435961 1 Ce s 4 -34.246649 1 Ce s
3 24.383003 1 Ce s 32 -13.110007 1 Ce dxx
35 -13.086665 1 Ce dyy 37 -13.086665 1 Ce dzz
2 -11.040150 1 Ce s 6 3.126816 1 Ce s
7 3.013601 1 Ce s 8 -1.617877 1 Ce s
Vector 137 Occ=0.000000D+00 E= 1.345153D+02
MO Center= 1.2D-01, 5.0D-13, 4.9D-13, r^2= 6.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 11.080723 1 Ce s 5 9.733161 1 Ce s
4 -9.398147 1 Ce s 2 -6.710593 1 Ce s
32 -2.955660 1 Ce dxx 35 -2.951802 1 Ce dyy
37 -2.951802 1 Ce dzz 1 1.211184 1 Ce s
8 -0.661771 1 Ce s 7 0.567122 1 Ce s
Vector 138 Occ=0.000000D+00 E= 1.669469D+02
MO Center= 1.2D-01, -8.5D-12, -8.6D-12, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.919283 1 Ce py 16 18.960542 1 Ce pz
63 18.303450 1 Ce fxxy 64 18.343366 1 Ce fxxz
68 18.303549 1 Ce fyyy 69 18.343465 1 Ce fyyz
70 18.303549 1 Ce fyzz 71 18.343465 1 Ce fzzz
18 -15.445408 1 Ce py 19 -15.479091 1 Ce pz
Vector 139 Occ=0.000000D+00 E= 1.669469D+02
MO Center= 1.2D-01, -2.0D-14, 1.8D-14, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.960542 1 Ce py 16 -18.919283 1 Ce pz
63 18.343366 1 Ce fxxy 64 -18.303450 1 Ce fxxz
68 18.343465 1 Ce fyyy 69 -18.303549 1 Ce fyyz
70 18.343465 1 Ce fyzz 71 -18.303549 1 Ce fzzz
18 -15.479091 1 Ce py 19 15.445408 1 Ce pz
Vector 140 Occ=0.000000D+00 E= 1.670515D+02
MO Center= 1.2D-01, 9.0D-14, 8.6D-14, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.745543 1 Ce px 62 25.919815 1 Ce fxxx
65 25.918027 1 Ce fxyy 67 25.918027 1 Ce fxzz
17 -21.802498 1 Ce px 72 15.509491 1 Ce fxxx
75 15.515389 1 Ce fxyy 77 15.515389 1 Ce fxzz
20 -10.715291 1 Ce px 82 4.327843 1 Ce fxxx
Vector 141 Occ=0.000000D+00 E= 2.551291D+02
MO Center= 1.3D-01, -3.1D-11, -3.1D-11, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.428118 1 Ce s 3 22.945963 1 Ce s
4 -21.927690 1 Ce s 2 -12.558611 1 Ce s
32 -7.365597 1 Ce dxx 35 -7.353769 1 Ce dyy
37 -7.353769 1 Ce dzz 7 1.506583 1 Ce s
8 -1.340210 1 Ce s 50 0.820045 1 Ce dxx
Vector 142 Occ=0.000000D+00 E= 4.643990D+02
MO Center= 1.3D-01, -1.0D-11, -1.0D-11, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.894351 1 Ce s 5 19.167472 1 Ce s
4 -18.354856 1 Ce s 2 -17.944687 1 Ce s
32 -5.776568 1 Ce dxx 35 -5.767453 1 Ce dyy
37 -5.767453 1 Ce dzz 1 1.918336 1 Ce s
8 -1.359343 1 Ce s 7 1.021922 1 Ce s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce 0.235972 0.000000 0.000000 -0.000233 -0.000000 -0.000000
2 N 3.353976 0.000000 0.000000 0.000233 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 1.84 |
----------------------------------------
| WALL | 0.02 | 2.19 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -529.44718702 -1.4D-03 0.00023 0.00023 0.01828 0.03166 681.0
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.64998 0.00023
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=pbe0 formula=Ce1N1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.60D-08 1.43D-06 8.05D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -529.4471870394 1.79D-03 7.57D-04 621.2
2 -529.4471870616 3.53D-05 7.06D-06 626.6
Total DFT energy = -529.447187061567
One electron energy = -1012.100257314538
Coulomb energy = 443.232281839195
Exchange-Corr. energy = -27.936978488185
Nuclear repulsion energy = 67.357766901962
Numeric. integr. density = 36.000007355066
Total iterative time = 6.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.452178D+01
MO Center= 1.8D+00, 1.5D-14, -1.1D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.558990 2 N s 118 0.459584 2 N s
Vector 2 Occ=2.000000D+00 E=-1.141907D+01
MO Center= 1.3D-01, -3.9D-10, -3.9D-10, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.079689 1 Ce s 4 1.013877 1 Ce s
3 -0.582159 1 Ce s 2 0.207988 1 Ce s
6 -0.204089 1 Ce s
Vector 3 Occ=2.000000D+00 E=-8.365431D+00
MO Center= 1.3D-01, 4.6D-10, 4.6D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.454294 1 Ce py 16 0.454317 1 Ce pz
12 0.225854 1 Ce py 13 0.225865 1 Ce pz
Vector 4 Occ=2.000000D+00 E=-8.365431D+00
MO Center= 1.3D-01, -7.4D-12, -7.7D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.454317 1 Ce py 16 -0.454294 1 Ce pz
12 0.225865 1 Ce py 13 -0.225854 1 Ce pz
Vector 5 Occ=2.000000D+00 E=-8.319845D+00
MO Center= 1.2D-01, -1.1D-11, -1.1D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.640873 1 Ce px 11 0.318850 1 Ce px
Vector 6 Occ=2.000000D+00 E=-4.526425D+00
MO Center= 1.3D-01, -4.0D-13, -4.2D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.980249 1 Ce dyz 42 0.681404 1 Ce dyz
48 0.248061 1 Ce dyz
Vector 7 Occ=2.000000D+00 E=-4.526425D+00
MO Center= 1.3D-01, 1.5D-11, 1.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.490124 1 Ce dyy 37 -0.490124 1 Ce dzz
41 0.340702 1 Ce dyy 43 -0.340702 1 Ce dzz
Vector 8 Occ=2.000000D+00 E=-4.501600D+00
MO Center= 1.2D-01, 1.6D-11, 1.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692474 1 Ce dxy 34 0.692539 1 Ce dxz
39 0.482099 1 Ce dxy 40 0.482144 1 Ce dxz
45 0.175534 1 Ce dxy 46 0.175551 1 Ce dxz
Vector 9 Occ=2.000000D+00 E=-4.501600D+00
MO Center= 1.2D-01, -4.1D-12, -3.5D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692539 1 Ce dxy 34 -0.692474 1 Ce dxz
39 0.482144 1 Ce dxy 40 -0.482099 1 Ce dxz
45 0.175551 1 Ce dxy 46 -0.175534 1 Ce dxz
Vector 10 Occ=2.000000D+00 E=-4.492172D+00
MO Center= 1.2D-01, -3.9D-12, -3.8D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564942 1 Ce dxx 38 0.392625 1 Ce dxx
35 -0.282932 1 Ce dyy 37 -0.282932 1 Ce dzz
41 -0.196352 1 Ce dyy 43 -0.196352 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823340D+00
MO Center= 1.4D-01, 1.8D-10, 1.8D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.745812 1 Ce s 4 -0.549339 1 Ce s
8 -0.342110 1 Ce s 3 0.281907 1 Ce s
47 -0.197668 1 Ce dyy 49 -0.197668 1 Ce dzz
44 -0.185351 1 Ce dxx 50 -0.152054 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.217363D+00
MO Center= 4.9D-01, 2.8D-11, 2.8D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.443429 1 Ce px 20 0.391753 1 Ce px
14 0.328332 1 Ce px 122 0.252027 2 N s
Vector 13 Occ=2.000000D+00 E=-1.106451D+00
MO Center= 1.2D-01, -2.3D-10, -2.3D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421423 1 Ce py 25 0.421486 1 Ce pz
21 0.344288 1 Ce py 22 0.344340 1 Ce pz
15 0.281021 1 Ce py 16 0.281062 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.106451D+00
MO Center= 1.2D-01, -7.8D-12, -1.2D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421486 1 Ce py 25 -0.421423 1 Ce pz
21 0.344340 1 Ce py 22 -0.344288 1 Ce pz
15 0.281062 1 Ce py 16 -0.281021 1 Ce pz
Vector 15 Occ=2.000000D+00 E=-7.500060D-01
MO Center= 1.3D+00, -1.1D-10, -1.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.507768 2 N s 126 0.414470 2 N s
23 -0.372500 1 Ce px 20 -0.246141 1 Ce px
14 -0.201734 1 Ce px 50 0.168642 1 Ce dxx
118 -0.168903 2 N s
Vector 16 Occ=2.000000D+00 E=-4.925844D-01
MO Center= 1.2D+00, 2.7D-10, 2.8D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.383345 1 Ce dxy 52 0.383415 1 Ce dxz
63 0.271219 1 Ce fxxy 64 0.271269 1 Ce fxxz
124 0.234117 2 N py 125 0.234159 2 N pz
83 0.193921 1 Ce fxxy 84 0.193956 1 Ce fxxz
73 0.190080 1 Ce fxxy 74 0.190115 1 Ce fxxz
Vector 17 Occ=2.000000D+00 E=-4.925844D-01
MO Center= 1.2D+00, 4.3D-11, 3.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.383415 1 Ce dxy 52 -0.383345 1 Ce dxz
63 0.271269 1 Ce fxxy 64 -0.271219 1 Ce fxxz
124 0.234159 2 N py 125 -0.234117 2 N pz
83 0.193956 1 Ce fxxy 84 -0.193921 1 Ce fxxz
73 0.190115 1 Ce fxxy 74 -0.190080 1 Ce fxxz
Vector 18 Occ=2.000000D+00 E=-4.567145D-01
MO Center= 1.1D+00, -5.2D-10, -5.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384810 1 Ce fxyy 67 -0.384810 1 Ce fxzz
50 0.372318 1 Ce dxx 123 -0.313511 2 N px
75 -0.264109 1 Ce fxyy 77 -0.264109 1 Ce fxzz
62 0.260147 1 Ce fxxx 127 -0.246017 2 N px
130 -0.229745 2 N s 85 -0.226746 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.907512D-01
MO Center= 1.2D-01, 2.1D-10, 2.1D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.897617 1 Ce fyyz 70 0.897673 1 Ce fyzz
79 0.616847 1 Ce fyyz 80 0.616886 1 Ce fyzz
89 0.513255 1 Ce fyyz 90 0.513287 1 Ce fyzz
68 -0.298504 1 Ce fyyy 71 -0.298485 1 Ce fzzz
99 0.263445 1 Ce fyyz 100 0.263462 1 Ce fyzz
Vector 20 Occ=0.000000D+00 E=-2.907512D-01
MO Center= 1.2D-01, 2.7D-10, 2.7D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.897673 1 Ce fyyz 70 -0.897617 1 Ce fyzz
79 0.616886 1 Ce fyyz 80 -0.616847 1 Ce fyzz
89 0.513287 1 Ce fyyz 90 -0.513255 1 Ce fyzz
68 0.298485 1 Ce fyyy 71 -0.298504 1 Ce fzzz
99 0.263462 1 Ce fyyz 100 -0.263445 1 Ce fyzz
Vector 21 Occ=0.000000D+00 E=-2.855294D-01
MO Center= -1.4D-01, 1.3D-09, 1.3D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.633849 1 Ce fxyy 67 0.633849 1 Ce fxzz
75 0.427326 1 Ce fxyy 77 0.427326 1 Ce fxzz
62 -0.424174 1 Ce fxxx 50 0.375384 1 Ce dxx
85 0.344476 1 Ce fxyy 87 0.344476 1 Ce fxzz
56 0.327338 1 Ce dxx 72 -0.294223 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.834030D-01
MO Center= -4.3D-02, 5.0D-10, 4.1D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.930077 1 Ce fxyy 67 -0.930077 1 Ce fxzz
75 0.639844 1 Ce fxyy 77 -0.639844 1 Ce fxzz
85 0.541099 1 Ce fxyy 87 -0.541099 1 Ce fxzz
95 0.316545 1 Ce fxyy 97 -0.316545 1 Ce fxzz
53 -0.229815 1 Ce dyy 55 0.229815 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.833226D-01
MO Center= -4.3D-02, -9.9D-10, -8.9D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859138 1 Ce fxyz 76 1.279182 1 Ce fxyz
86 1.081804 1 Ce fxyz 96 0.633152 1 Ce fxyz
54 -0.460482 1 Ce dyz 60 -0.335823 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.795654D-01
MO Center= -1.3D-01, -1.9D-09, -1.8D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.791263 1 Ce fxxy 64 0.791339 1 Ce fxxz
73 0.542236 1 Ce fxxy 74 0.542288 1 Ce fxxz
83 0.467057 1 Ce fxxy 84 0.467101 1 Ce fxxz
51 -0.369914 1 Ce dxy 52 -0.369949 1 Ce dxz
57 -0.312030 1 Ce dxy 58 -0.312060 1 Ce dxz
Vector 25 Occ=0.000000D+00 E=-2.795654D-01
MO Center= -1.3D-01, -1.7D-10, -2.3D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.791339 1 Ce fxxy 64 -0.791263 1 Ce fxxz
73 0.542288 1 Ce fxxy 74 -0.542236 1 Ce fxxz
83 0.467101 1 Ce fxxy 84 -0.467057 1 Ce fxxz
51 -0.369949 1 Ce dxy 52 0.369914 1 Ce dxz
57 -0.312060 1 Ce dxy 58 0.312030 1 Ce dxz
Vector 26 Occ=0.000000D+00 E=-2.555699D-01
MO Center= -6.1D-01, 4.3D-09, 4.3D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.767844 1 Ce s 26 -0.545947 1 Ce px
23 0.255517 1 Ce px 5 0.233150 1 Ce s
8 -0.192600 1 Ce s 95 0.191849 1 Ce fxyy
97 0.191849 1 Ce fxzz 92 0.175350 1 Ce fxxx
4 -0.173620 1 Ce s 130 -0.166518 2 N s
Vector 27 Occ=0.000000D+00 E=-2.415150D-01
MO Center= 2.6D-01, -2.8D-10, -2.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.468421 1 Ce dyy 55 -0.468421 1 Ce dzz
65 0.439380 1 Ce fxyy 67 -0.439380 1 Ce fxzz
59 0.419111 1 Ce dyy 61 -0.419111 1 Ce dzz
75 0.303254 1 Ce fxyy 77 -0.303254 1 Ce fxzz
85 0.240980 1 Ce fxyy 87 -0.240980 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.414969D-01
MO Center= 2.6D-01, 1.1D-10, 1.0D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.936407 1 Ce dyz 66 0.880370 1 Ce fxyz
60 0.837918 1 Ce dyz 76 0.607705 1 Ce fxyz
86 0.482977 1 Ce fxyz 36 -0.267920 1 Ce dyz
48 0.195631 1 Ce dyz 42 -0.174597 1 Ce dyz
96 0.152267 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-1.695168D-01
MO Center= -1.9D-01, -2.6D-09, -2.6D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.876158 1 Ce py 28 0.876311 1 Ce pz
30 0.498889 1 Ce py 31 0.498976 1 Ce pz
24 -0.433675 1 Ce py 25 -0.433751 1 Ce pz
93 -0.364155 1 Ce fxxy 94 -0.364219 1 Ce fxxz
57 -0.329909 1 Ce dxy 58 -0.329966 1 Ce dxz
Vector 30 Occ=0.000000D+00 E=-1.695168D-01
MO Center= -1.9D-01, -8.0D-11, -8.9D-11, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.876311 1 Ce py 28 -0.876158 1 Ce pz
30 0.498976 1 Ce py 31 -0.498889 1 Ce pz
24 -0.433751 1 Ce py 25 0.433675 1 Ce pz
93 -0.364219 1 Ce fxxy 94 0.364155 1 Ce fxxz
57 -0.329966 1 Ce dxy 58 0.329909 1 Ce dxz
Vector 31 Occ=0.000000D+00 E=-1.173325D-01
MO Center= -5.4D-01, -1.0D-09, -1.0D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.873476 1 Ce s 29 1.422501 1 Ce px
130 -1.401089 2 N s 26 1.019772 1 Ce px
92 -0.450127 1 Ce fxxx 23 -0.438821 1 Ce px
95 -0.415711 1 Ce fxyy 97 -0.415711 1 Ce fxzz
126 0.317155 2 N s 56 -0.251726 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.606312D-02
MO Center= 3.9D-01, 8.2D-09, 8.2D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.334041 1 Ce s 10 -2.635491 1 Ce s
56 -0.551213 1 Ce dxx 130 -0.532668 2 N s
59 -0.456195 1 Ce dyy 61 -0.456195 1 Ce dzz
8 -0.359311 1 Ce s 126 0.288044 2 N s
50 -0.279026 1 Ce dxx 131 0.265413 2 N px
Vector 33 Occ=0.000000D+00 E=-6.741538D-02
MO Center= 5.3D-01, -6.7D-09, -6.7D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.814810 1 Ce dxy 58 0.815006 1 Ce dxz
30 0.657322 1 Ce py 31 0.657480 1 Ce pz
51 0.518317 1 Ce dxy 52 0.518442 1 Ce dxz
27 -0.386592 1 Ce py 28 -0.386685 1 Ce pz
63 0.370404 1 Ce fxxy 64 0.370494 1 Ce fxxz
Vector 34 Occ=0.000000D+00 E=-6.741538D-02
MO Center= 5.3D-01, -5.2D-11, -6.5D-11, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.815006 1 Ce dxy 58 -0.814810 1 Ce dxz
30 0.657480 1 Ce py 31 -0.657322 1 Ce pz
51 0.518442 1 Ce dxy 52 -0.518317 1 Ce dxz
27 -0.386685 1 Ce py 28 0.386592 1 Ce pz
63 0.370494 1 Ce fxxy 64 -0.370404 1 Ce fxxz
Vector 35 Occ=0.000000D+00 E=-1.565342D-02
MO Center= 1.0D+00, 1.0D-09, 1.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.010616 2 N s 9 3.733859 1 Ce s
26 2.751003 1 Ce px 131 2.087397 2 N px
56 1.600401 1 Ce dxx 126 -1.437934 2 N s
29 1.399786 1 Ce px 10 -0.898262 1 Ce s
95 -0.802708 1 Ce fxyy 97 -0.802708 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.889707D-02
MO Center= 1.7D+00, -1.3D-09, -1.3D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.262795 2 N py 133 1.263245 2 N pz
27 -1.114762 1 Ce py 28 -1.115158 1 Ce pz
93 0.591423 1 Ce fxxy 94 0.591633 1 Ce fxxz
30 -0.564580 1 Ce py 31 -0.564781 1 Ce pz
98 0.462569 1 Ce fyyy 99 0.462742 1 Ce fyyz
Vector 37 Occ=0.000000D+00 E= 1.889707D-02
MO Center= 1.7D+00, 7.2D-12, 6.2D-12, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.263245 2 N py 133 -1.262795 2 N pz
27 -1.115158 1 Ce py 28 1.114762 1 Ce pz
93 0.591633 1 Ce fxxy 94 -0.591423 1 Ce fxxz
30 -0.564781 1 Ce py 31 0.564580 1 Ce pz
98 0.462733 1 Ce fyyy 99 -0.462577 1 Ce fyyz
Vector 38 Occ=0.000000D+00 E= 5.086860D-02
MO Center= 8.7D-01, 1.5D-09, 1.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.730718 2 N s 9 -3.556662 1 Ce s
126 -3.292992 2 N s 29 -2.095718 1 Ce px
26 -1.889458 1 Ce px 131 -1.783023 2 N px
95 0.862337 1 Ce fxyy 97 0.862337 1 Ce fxzz
122 0.620601 2 N s 59 -0.533688 1 Ce dyy
Vector 39 Occ=0.000000D+00 E= 5.500970D-02
MO Center= 2.8D-01, -1.3D-09, -1.3D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.897237 1 Ce py 28 6.900332 1 Ce pz
93 -2.865650 1 Ce fxxy 94 -2.866936 1 Ce fxxz
98 -2.758375 1 Ce fyyy 99 -2.759592 1 Ce fyyz
100 -2.758355 1 Ce fyzz 101 -2.759613 1 Ce fzzz
24 -1.865232 1 Ce py 25 -1.866069 1 Ce pz
Vector 40 Occ=0.000000D+00 E= 5.500970D-02
MO Center= 2.8D-01, -5.9D-12, -1.8D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.900332 1 Ce py 28 -6.897237 1 Ce pz
93 -2.866936 1 Ce fxxy 94 2.865650 1 Ce fxxz
98 -2.759613 1 Ce fyyy 99 2.758355 1 Ce fyyz
100 -2.759592 1 Ce fyzz 101 2.758375 1 Ce fzzz
24 -1.866069 1 Ce py 25 1.865232 1 Ce pz
Vector 41 Occ=0.000000D+00 E= 7.002041D-02
MO Center= 4.6D-01, -5.3D-10, -5.4D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.209213 1 Ce s 59 -4.224969 1 Ce dyy
61 -4.224969 1 Ce dzz 56 -2.972614 1 Ce dxx
10 -2.928804 1 Ce s 26 1.544271 1 Ce px
130 -1.507834 2 N s 8 -1.302315 1 Ce s
126 -1.276408 2 N s 127 0.895413 2 N px
Vector 42 Occ=0.000000D+00 E= 9.248866D-02
MO Center= 7.4D-01, -6.7D-11, -6.6D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.218579 1 Ce s 26 6.487448 1 Ce px
92 -3.115092 1 Ce fxxx 130 -2.896638 2 N s
56 -2.824213 1 Ce dxx 95 -2.788347 1 Ce fxyy
97 -2.788347 1 Ce fxzz 131 2.769978 2 N px
126 2.748029 2 N s 23 -2.406121 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.489969D-01
MO Center= 1.1D-01, 8.5D-12, 7.8D-12, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060823 1 Ce dyy 61 -1.060823 1 Ce dzz
112 -0.489986 1 Ce gyyyy 116 0.489986 1 Ce gzzzz
105 -0.473307 1 Ce gxxyy 107 0.473307 1 Ce gxxzz
47 -0.304867 1 Ce dyy 49 0.304867 1 Ce dzz
53 -0.187969 1 Ce dyy 55 0.187969 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.489992D-01
MO Center= 1.1D-01, -3.9D-11, -3.7D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121642 1 Ce dyz 113 -0.979958 1 Ce gyyyz
115 -0.979958 1 Ce gyzzz 106 -0.946605 1 Ce gxxyz
48 -0.609730 1 Ce dyz 54 -0.375955 1 Ce dyz
42 0.299610 1 Ce dyz 36 0.261314 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, 1.4D-09, 1.4D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.233098 1 Ce dxy 58 2.233598 1 Ce dxz
27 1.338226 1 Ce py 28 1.338526 1 Ce pz
132 -1.068694 2 N py 133 -1.068934 2 N pz
108 -0.760533 1 Ce gxyyy 109 -0.760703 1 Ce gxyyz
110 -0.760532 1 Ce gxyzz 111 -0.760703 1 Ce gxzzz
Vector 46 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, 8.1D-11, 8.2D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.233598 1 Ce dxy 58 -2.233098 1 Ce dxz
27 1.338526 1 Ce py 28 -1.338226 1 Ce pz
132 -1.068934 2 N py 133 1.068694 2 N pz
108 -0.760703 1 Ce gxyyy 109 0.760532 1 Ce gxyyz
110 -0.760703 1 Ce gxyzz 111 0.760533 1 Ce gxzzz
Vector 47 Occ=0.000000D+00 E= 2.600164D-01
MO Center= 9.9D-01, -6.9D-10, -6.9D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.642022 1 Ce px 130 -14.003627 2 N s
95 -7.775547 1 Ce fxyy 97 -7.775547 1 Ce fxzz
92 -7.496517 1 Ce fxxx 23 -7.299661 1 Ce px
56 6.225505 1 Ce dxx 131 4.978472 2 N px
126 -4.275511 2 N s 9 3.781710 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.369641D-01
MO Center= 4.3D-01, -2.2D-10, -2.2D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.170610 1 Ce px 92 -4.993602 1 Ce fxxx
9 -3.264193 1 Ce s 95 -3.223017 1 Ce fxyy
97 -3.223017 1 Ce fxzz 130 -2.835513 2 N s
59 2.275984 1 Ce dyy 61 2.275984 1 Ce dzz
23 -1.940122 1 Ce px 131 1.418109 2 N px
Vector 49 Occ=0.000000D+00 E= 3.441509D-01
MO Center= 2.1D-01, -3.3D-11, -3.3D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909479 1 Ce fxyy 97 -1.909479 1 Ce fxzz
65 -0.485631 1 Ce fxyy 67 0.485631 1 Ce fxzz
85 -0.285693 1 Ce fxyy 87 0.285693 1 Ce fxzz
75 -0.234843 1 Ce fxyy 77 0.234843 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.441731D-01
MO Center= 2.1D-01, 3.4D-11, 3.3D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.818950 1 Ce fxyz 66 -0.971322 1 Ce fxyz
86 -0.571550 1 Ce fxyz 76 -0.469830 1 Ce fxyz
106 -0.196107 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.556553D-01
MO Center= 1.0D-01, 5.9D-14, 7.7D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.711113 1 Ce fyyz 100 -1.714140 1 Ce fyzz
98 0.571200 1 Ce fyyy 101 -0.570191 1 Ce fzzz
69 -0.413583 1 Ce fyyz 70 0.414315 1 Ce fyzz
89 -0.240105 1 Ce fyyz 90 0.240529 1 Ce fyzz
79 -0.196664 1 Ce fyyz 80 0.197011 1 Ce fyzz
Vector 52 Occ=0.000000D+00 E= 3.556553D-01
MO Center= 1.0D-01, 3.4D-12, 3.4D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.714140 1 Ce fyyz 100 1.711113 1 Ce fyzz
98 -0.570191 1 Ce fyyy 101 -0.571200 1 Ce fzzz
69 -0.414315 1 Ce fyyz 70 -0.413583 1 Ce fyzz
89 -0.240529 1 Ce fyyz 90 -0.240105 1 Ce fyzz
79 -0.197011 1 Ce fyyz 80 -0.196664 1 Ce fyzz
Vector 53 Occ=0.000000D+00 E= 4.957469D-01
MO Center= -1.4D-01, 4.6D-09, 4.6D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.138929 1 Ce s 126 6.468784 2 N s
56 -6.048118 1 Ce dxx 59 -3.964388 1 Ce dyy
61 -3.964388 1 Ce dzz 92 -3.389994 1 Ce fxxx
127 -2.816748 2 N px 8 -1.997064 1 Ce s
10 -1.934801 1 Ce s 50 -1.758963 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.037757D-01
MO Center= 1.7D-01, -2.3D-09, -2.3D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.115675 1 Ce fxxy 94 2.116497 1 Ce fxxz
27 1.276978 1 Ce py 28 1.277474 1 Ce pz
57 1.109927 1 Ce dxy 58 1.110358 1 Ce dxz
98 -0.948128 1 Ce fyyy 99 -0.948375 1 Ce fyyz
100 -0.948007 1 Ce fyzz 101 -0.948497 1 Ce fzzz
Vector 55 Occ=0.000000D+00 E= 5.037757D-01
MO Center= 1.7D-01, 2.1D-12, 2.9D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.116497 1 Ce fxxy 94 -2.115675 1 Ce fxxz
27 1.277474 1 Ce py 28 -1.276978 1 Ce pz
57 1.110358 1 Ce dxy 58 -1.109927 1 Ce dxz
98 -0.948497 1 Ce fyyy 99 0.948006 1 Ce fyyz
100 -0.948375 1 Ce fyzz 101 0.948128 1 Ce fzzz
Vector 56 Occ=0.000000D+00 E= 5.450150D-01
MO Center= 3.2D-01, -2.4D-09, -2.4D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 12.491240 1 Ce py 28 12.532960 1 Ce pz
93 -6.638580 1 Ce fxxy 94 -6.660752 1 Ce fxxz
98 -6.568222 1 Ce fyyy 99 -6.590140 1 Ce fyyz
100 -6.568202 1 Ce fyzz 101 -6.590160 1 Ce fzzz
24 -1.607497 1 Ce py 25 -1.612866 1 Ce pz
Vector 57 Occ=0.000000D+00 E= 5.450150D-01
MO Center= 3.2D-01, -3.4D-13, 5.9D-12, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 12.532960 1 Ce py 28 -12.491240 1 Ce pz
93 -6.660752 1 Ce fxxy 94 6.638580 1 Ce fxxz
98 -6.590160 1 Ce fyyy 99 6.568202 1 Ce fyyz
100 -6.590140 1 Ce fyzz 101 6.568222 1 Ce fzzz
24 -1.612866 1 Ce py 25 1.607497 1 Ce pz
Vector 58 Occ=0.000000D+00 E= 5.730472D-01
MO Center= 1.6D+00, 3.5D-11, 4.0D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.168326 2 N s 130 -6.105794 2 N s
9 5.411459 1 Ce s 122 -3.977852 2 N s
26 2.239656 1 Ce px 140 -2.142724 2 N dxx
143 -1.979238 2 N dyy 145 -1.979238 2 N dzz
95 -1.681675 1 Ce fxyy 97 -1.681675 1 Ce fxzz
Vector 59 Occ=0.000000D+00 E= 6.507300D-01
MO Center= 1.5D+00, -9.5D-12, -9.7D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.849598 1 Ce px 95 -7.314717 1 Ce fxyy
97 -7.314717 1 Ce fxzz 92 -6.884138 1 Ce fxxx
23 -5.594962 1 Ce px 126 4.134552 2 N s
127 -3.725813 2 N px 130 -2.356773 2 N s
131 1.916538 2 N px 9 1.773352 1 Ce s
Vector 60 Occ=0.000000D+00 E= 6.588045D-01
MO Center= 1.7D+00, -1.5D-10, -1.5D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.114847 1 Ce py 28 3.117250 1 Ce pz
128 -1.612300 2 N py 129 -1.613544 2 N pz
98 -1.591822 1 Ce fyyy 99 -1.593042 1 Ce fyyz
100 -1.591814 1 Ce fyzz 101 -1.593050 1 Ce fzzz
103 0.885496 1 Ce gxxxy 104 0.886179 1 Ce gxxxz
Vector 61 Occ=0.000000D+00 E= 6.588045D-01
MO Center= 1.7D+00, -1.4D-12, -5.2D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.117250 1 Ce py 28 -3.114847 1 Ce pz
128 -1.613544 2 N py 129 1.612300 2 N pz
98 -1.593050 1 Ce fyyy 99 1.591814 1 Ce fyyz
100 -1.593042 1 Ce fyzz 101 1.591822 1 Ce fzzz
103 0.886179 1 Ce gxxxy 104 -0.885496 1 Ce gxxxz
Vector 62 Occ=0.000000D+00 E= 7.869350D-01
MO Center= 6.9D-01, -3.9D-10, -3.9D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 41.547741 1 Ce px 95 -17.184588 1 Ce fxyy
97 -17.184588 1 Ce fxzz 92 -14.753202 1 Ce fxxx
130 -13.147724 2 N s 126 -10.367818 2 N s
23 -9.593956 1 Ce px 56 7.170582 1 Ce dxx
131 4.036732 2 N px 9 3.973217 1 Ce s
Vector 63 Occ=0.000000D+00 E= 8.780384D-01
MO Center= -2.8D-02, 2.0D-11, 2.0D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.995187 2 N s 92 -4.808922 1 Ce fxxx
26 2.242302 1 Ce px 56 -2.086607 1 Ce dxx
105 -1.883549 1 Ce gxxyy 107 -1.883549 1 Ce gxxzz
95 -1.847357 1 Ce fxyy 97 -1.847357 1 Ce fxzz
127 -1.854000 2 N px 50 -1.527945 1 Ce dxx
Vector 64 Occ=0.000000D+00 E= 8.961742D-01
MO Center= 9.5D-01, -1.5D-11, -1.5D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.745916 1 Ce gxxyz 96 -1.299922 1 Ce fxyz
144 1.261567 2 N dyz 54 -0.520745 1 Ce dyz
60 -0.273361 1 Ce dyz 113 -0.211122 1 Ce gyyyz
115 -0.211122 1 Ce gyzzz
Vector 65 Occ=0.000000D+00 E= 8.961742D-01
MO Center= 9.5D-01, -7.4D-12, -8.3D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.872963 1 Ce gxxyy 107 -1.872963 1 Ce gxxzz
95 -0.649951 1 Ce fxyy 97 0.649951 1 Ce fxzz
143 0.630785 2 N dyy 145 -0.630785 2 N dzz
53 -0.260388 1 Ce dyy 55 0.260388 1 Ce dzz
Vector 66 Occ=0.000000D+00 E= 1.109035D+00
MO Center= 1.2D-01, -2.6D-11, -2.5D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Ce gyyyz 115 -2.958040 1 Ce gyzzz
Vector 67 Occ=0.000000D+00 E= 1.109043D+00
MO Center= 1.2D-01, -3.4D-11, -3.3D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.364211 1 Ce gyyzz 112 -0.775917 1 Ce gyyyy
116 -0.775917 1 Ce gzzzz 8 -0.328734 1 Ce s
7 -0.171957 1 Ce s 50 0.152613 1 Ce dxx
Vector 68 Occ=0.000000D+00 E= 1.112258D+00
MO Center= 1.5D-01, -6.1D-11, -6.2D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.615874 1 Ce gxyyz 110 -4.245663 1 Ce gxyzz
111 -1.538654 1 Ce gxzzz 108 1.415248 1 Ce gxyyy
Vector 69 Occ=0.000000D+00 E= 1.112258D+00
MO Center= 1.5D-01, -5.4D-11, -5.5D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.615874 1 Ce gxyzz 109 4.245663 1 Ce gxyyz
108 -1.538654 1 Ce gxyyy 111 -1.415248 1 Ce gxzzz
Vector 70 Occ=0.000000D+00 E= 1.163279D+00
MO Center= 1.2D-01, -3.0D-11, -3.0D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 6.516808 1 Ce dyz 113 -5.634920 1 Ce gyyyz
115 -5.634920 1 Ce gyzzz 106 -4.300961 1 Ce gxxyz
60 1.392562 1 Ce dyz 48 -0.994804 1 Ce dyz
36 -0.570459 1 Ce dyz 42 0.182129 1 Ce dyz
Vector 71 Occ=0.000000D+00 E= 1.163281D+00
MO Center= 1.2D-01, -5.3D-11, -5.3D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.258396 1 Ce dyy 55 -3.258396 1 Ce dzz
112 -2.817453 1 Ce gyyyy 116 2.817453 1 Ce gzzzz
105 -2.150485 1 Ce gxxyy 107 2.150485 1 Ce gxxzz
59 0.696277 1 Ce dyy 61 -0.696277 1 Ce dzz
47 -0.497396 1 Ce dyy 49 0.497396 1 Ce dzz
Vector 72 Occ=0.000000D+00 E= 1.221944D+00
MO Center= 4.2D-01, 1.4D-11, 1.3D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.786467 1 Ce gxyyy 109 3.787453 1 Ce gxyyz
110 3.786500 1 Ce gxyzz 111 3.787420 1 Ce gxzzz
51 -2.834260 1 Ce dxy 52 -2.834974 1 Ce dxz
103 1.194726 1 Ce gxxxy 104 1.195027 1 Ce gxxxz
27 -1.065832 1 Ce py 28 -1.066100 1 Ce pz
Vector 73 Occ=0.000000D+00 E= 1.221944D+00
MO Center= 4.2D-01, -1.7D-11, -1.7D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.787420 1 Ce gxyyy 109 -3.786499 1 Ce gxyyz
110 3.787453 1 Ce gxyzz 111 -3.786467 1 Ce gxzzz
51 -2.834974 1 Ce dxy 52 2.834260 1 Ce dxz
103 1.195027 1 Ce gxxxy 104 -1.194726 1 Ce gxxxz
27 -1.066100 1 Ce py 28 1.065832 1 Ce pz
Vector 74 Occ=0.000000D+00 E= 1.242911D+00
MO Center= 6.9D-01, -1.4D-11, -1.5D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.565009 1 Ce dxy 52 3.566041 1 Ce dxz
103 -3.178441 1 Ce gxxxy 104 -3.179362 1 Ce gxxxz
108 -2.319192 1 Ce gxyyy 109 -2.319862 1 Ce gxyyz
110 -2.319190 1 Ce gxyzz 111 -2.319864 1 Ce gxzzz
57 1.203674 1 Ce dxy 58 1.204023 1 Ce dxz
Vector 75 Occ=0.000000D+00 E= 1.242911D+00
MO Center= 6.9D-01, -2.8D-11, -2.8D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.566041 1 Ce dxy 52 -3.565009 1 Ce dxz
103 -3.179362 1 Ce gxxxy 104 3.178441 1 Ce gxxxz
108 -2.319864 1 Ce gxyyy 109 2.319191 1 Ce gxyyz
110 -2.319862 1 Ce gxyzz 111 2.319192 1 Ce gxzzz
57 1.204023 1 Ce dxy 58 -1.203674 1 Ce dxz
Vector 76 Occ=0.000000D+00 E= 1.309844D+00
MO Center= 3.5D-01, -4.4D-11, -4.5D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.711227 2 N s 105 -3.886452 1 Ce gxxyy
107 -3.886452 1 Ce gxxzz 9 3.184871 1 Ce s
114 2.942614 1 Ce gyyzz 23 -2.130083 1 Ce px
53 -2.068900 1 Ce dyy 55 -2.068900 1 Ce dzz
26 -1.964871 1 Ce px 50 1.925196 1 Ce dxx
Vector 77 Occ=0.000000D+00 E= 1.397754D+00
MO Center= 8.5D-01, -1.6D-11, -1.7D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.729544 1 Ce gxxyy 107 -3.729544 1 Ce gxxzz
143 -0.838867 2 N dyy 145 0.838867 2 N dzz
95 0.791678 1 Ce fxyy 97 -0.791678 1 Ce fxzz
53 -0.509326 1 Ce dyy 55 0.509326 1 Ce dzz
Vector 78 Occ=0.000000D+00 E= 1.397755D+00
MO Center= 8.5D-01, -2.1D-11, -2.1D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.459103 1 Ce gxxyz 144 -1.677736 2 N dyz
96 1.583392 1 Ce fxyz 54 -1.018676 1 Ce dyz
48 0.181444 1 Ce dyz
Vector 79 Occ=0.000000D+00 E= 1.547446D+00
MO Center= 5.5D-01, 3.7D-10, 3.7D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.439537 2 N s 127 -5.803175 2 N px
9 4.954663 1 Ce s 56 -4.822378 1 Ce dxx
92 -4.630717 1 Ce fxxx 102 -4.183485 1 Ce gxxxx
26 -3.555434 1 Ce px 23 -2.394412 1 Ce px
53 -2.402535 1 Ce dyy 55 -2.402535 1 Ce dzz
Vector 80 Occ=0.000000D+00 E= 1.611741D+00
MO Center= 1.2D-01, 3.0D-10, 3.0D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.711646 1 Ce py 28 10.736936 1 Ce pz
93 -8.030316 1 Ce fxxy 94 -8.049275 1 Ce fxxz
98 -6.636726 1 Ce fyyy 99 -6.652368 1 Ce fyyz
100 -6.636699 1 Ce fyzz 101 -6.652395 1 Ce fzzz
24 6.536995 1 Ce py 25 6.552429 1 Ce pz
Vector 81 Occ=0.000000D+00 E= 1.611741D+00
MO Center= 1.2D-01, 3.8D-12, 2.9D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.736936 1 Ce py 28 -10.711646 1 Ce pz
93 -8.049275 1 Ce fxxy 94 8.030316 1 Ce fxxz
98 -6.652395 1 Ce fyyy 99 6.636699 1 Ce fyyz
100 -6.652368 1 Ce fyzz 101 6.636726 1 Ce fzzz
24 6.552429 1 Ce py 25 -6.536995 1 Ce pz
Vector 82 Occ=0.000000D+00 E= 1.687224D+00
MO Center= 3.7D-01, -3.0D-10, -3.0D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 4.700870 1 Ce py 28 4.703916 1 Ce pz
103 4.305220 1 Ce gxxxy 104 4.308010 1 Ce gxxxz
98 -3.272908 1 Ce fyyy 99 -3.275194 1 Ce fyyz
100 -3.273073 1 Ce fyzz 101 -3.275029 1 Ce fzzz
24 3.240000 1 Ce py 25 3.242100 1 Ce pz
Vector 83 Occ=0.000000D+00 E= 1.687224D+00
MO Center= 3.7D-01, -3.3D-11, -3.3D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 4.703916 1 Ce py 28 -4.700870 1 Ce pz
103 4.308010 1 Ce gxxxy 104 -4.305220 1 Ce gxxxz
98 -3.275029 1 Ce fyyy 99 3.273073 1 Ce fyyz
100 -3.275194 1 Ce fyzz 101 3.272908 1 Ce fzzz
24 3.242100 1 Ce py 25 -3.240000 1 Ce pz
Vector 84 Occ=0.000000D+00 E= 1.795395D+00
MO Center= 1.3D-01, 3.2D-11, 3.3D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.160475 1 Ce fyyz 90 -2.160858 1 Ce fyzz
99 -1.061619 1 Ce fyyz 100 1.061807 1 Ce fyzz
69 -0.730940 1 Ce fyyz 70 0.731070 1 Ce fyzz
88 0.720029 1 Ce fyyy 91 -0.719902 1 Ce fzzz
79 -0.623962 1 Ce fyyz 80 0.624072 1 Ce fyzz
Vector 85 Occ=0.000000D+00 E= 1.795395D+00
MO Center= 1.3D-01, 2.0D-11, 2.1D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.160858 1 Ce fyyz 90 2.160475 1 Ce fyzz
99 -1.061807 1 Ce fyyz 100 -1.061619 1 Ce fyzz
69 -0.731070 1 Ce fyyz 70 -0.730940 1 Ce fyzz
88 -0.719902 1 Ce fyyy 91 -0.720029 1 Ce fzzz
79 -0.624072 1 Ce fyyz 80 -0.623962 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.796441D+00
MO Center= 8.2D-01, -9.6D-11, -9.6D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 26.842957 1 Ce px 95 -15.000514 1 Ce fxyy
97 -15.000514 1 Ce fxzz 92 -11.361065 1 Ce fxxx
130 -7.293515 2 N s 82 -6.092768 1 Ce fxxx
85 -4.910560 1 Ce fxyy 87 -4.910560 1 Ce fxzz
23 4.274983 1 Ce px 9 2.975682 1 Ce s
Vector 87 Occ=0.000000D+00 E= 1.808968D+00
MO Center= 1.2D-01, 6.1D-11, 5.9D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.502128 1 Ce fxyy 87 -2.502128 1 Ce fxzz
95 -1.293488 1 Ce fxyy 97 1.293488 1 Ce fxzz
65 -0.841721 1 Ce fxyy 67 0.841721 1 Ce fxzz
75 -0.724783 1 Ce fxyy 77 0.724783 1 Ce fxzz
105 -0.180886 1 Ce gxxyy 107 0.180886 1 Ce gxxzz
Vector 88 Occ=0.000000D+00 E= 1.809033D+00
MO Center= 1.2D-01, -7.4D-11, -7.3D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.004306 1 Ce fxyz 96 -2.586915 1 Ce fxyz
66 -1.683433 1 Ce fxyz 76 -1.449806 1 Ce fxyz
106 -0.361690 1 Ce gxxyz
Vector 89 Occ=0.000000D+00 E= 1.840855D+00
MO Center= 7.6D-01, 2.9D-11, 2.9D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 26.539408 1 Ce px 92 -13.187564 1 Ce fxxx
95 -12.183040 1 Ce fxyy 97 -12.183040 1 Ce fxzz
126 -10.779938 2 N s 130 -4.828060 2 N s
50 4.684636 1 Ce dxx 85 -4.273750 1 Ce fxyy
87 -4.273750 1 Ce fxzz 82 -4.142219 1 Ce fxxx
Vector 90 Occ=0.000000D+00 E= 2.044578D+00
MO Center= 8.6D-01, 2.4D-09, 2.4D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.093601 1 Ce gxxxy 104 3.094061 1 Ce gxxxz
141 1.734776 2 N dxy 142 1.735034 2 N dxz
83 1.516681 1 Ce fxxy 84 1.516906 1 Ce fxxz
24 1.221744 1 Ce py 25 1.221925 1 Ce pz
128 -1.023469 2 N py 129 -1.023621 2 N pz
Vector 91 Occ=0.000000D+00 E= 2.044578D+00
MO Center= 8.6D-01, -2.9D-12, -1.7D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.094061 1 Ce gxxxy 104 -3.093601 1 Ce gxxxz
141 1.735034 2 N dxy 142 -1.734776 2 N dxz
83 1.516906 1 Ce fxxy 84 -1.516681 1 Ce fxxz
24 1.221925 1 Ce py 25 -1.221744 1 Ce pz
128 -1.023621 2 N py 129 1.023469 2 N pz
Vector 92 Occ=0.000000D+00 E= 2.056416D+00
MO Center= 1.7D+00, -1.9D-09, -1.9D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.961223 2 N s 140 -3.245401 2 N dxx
9 2.517499 1 Ce s 130 -2.247494 2 N s
143 -1.924916 2 N dyy 145 -1.924916 2 N dzz
50 1.881432 1 Ce dxx 26 -1.790649 1 Ce px
114 1.481990 1 Ce gyyzz 95 1.405244 1 Ce fxyy
Vector 93 Occ=0.000000D+00 E= 2.304086D+00
MO Center= 4.6D-01, 9.5D-11, 9.5D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.113606 1 Ce px 85 -4.023755 1 Ce fxyy
87 -4.023755 1 Ce fxzz 105 -2.806597 1 Ce gxxyy
107 -2.806597 1 Ce gxxzz 8 2.582985 1 Ce s
114 -2.443409 1 Ce gyyzz 9 -1.989354 1 Ce s
26 1.825822 1 Ce px 92 -1.816207 1 Ce fxxx
Vector 94 Occ=0.000000D+00 E= 2.444269D+00
MO Center= 3.1D-01, 2.5D-10, 2.5D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.545896 1 Ce px 126 -9.935075 2 N s
102 5.890816 1 Ce gxxxx 95 -5.506660 1 Ce fxyy
97 -5.506660 1 Ce fxzz 127 3.881151 2 N px
23 3.801777 1 Ce px 130 -3.606127 2 N s
105 3.449909 1 Ce gxxyy 107 3.449909 1 Ce gxxzz
Vector 95 Occ=0.000000D+00 E= 3.600102D+00
MO Center= 1.3D-01, 7.8D-11, 7.4D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.483812 1 Ce dyz 106 -7.520738 1 Ce gxxyz
113 -7.439649 1 Ce gyyyz 115 -7.439649 1 Ce gyzzz
48 -6.568647 1 Ce dyz 42 1.755844 1 Ce dyz
60 0.795168 1 Ce dyz 36 0.611848 1 Ce dyz
Vector 96 Occ=0.000000D+00 E= 3.600110D+00
MO Center= 1.3D-01, -2.9D-11, -2.7D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.241903 1 Ce dyy 55 -6.241903 1 Ce dzz
105 -3.760365 1 Ce gxxyy 107 3.760365 1 Ce gxxzz
112 -3.719825 1 Ce gyyyy 116 3.719825 1 Ce gzzzz
47 -3.284319 1 Ce dyy 49 3.284319 1 Ce dzz
41 0.877917 1 Ce dyy 43 -0.877917 1 Ce dzz
Vector 97 Occ=0.000000D+00 E= 3.653606D+00
MO Center= 2.4D-01, -5.5D-10, -5.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.955787 1 Ce dxy 52 8.958375 1 Ce dxz
103 -5.825867 1 Ce gxxxy 104 -5.827550 1 Ce gxxxz
108 -5.330986 1 Ce gxyyy 109 -5.332527 1 Ce gxyyz
110 -5.330986 1 Ce gxyzz 111 -5.332527 1 Ce gxzzz
45 -4.627863 1 Ce dxy 46 -4.629200 1 Ce dxz
Vector 98 Occ=0.000000D+00 E= 3.653606D+00
MO Center= 2.4D-01, 2.7D-11, 2.8D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.958375 1 Ce dxy 52 -8.955787 1 Ce dxz
103 -5.827550 1 Ce gxxxy 104 5.825867 1 Ce gxxxz
108 -5.332527 1 Ce gxyyy 109 5.330986 1 Ce gxyyz
110 -5.332527 1 Ce gxyzz 111 5.330986 1 Ce gxzzz
45 -4.629200 1 Ce dxy 46 4.627863 1 Ce dxz
Vector 99 Occ=0.000000D+00 E= 3.684674D+00
MO Center= 6.5D-01, 4.2D-10, 4.2D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 15.821171 1 Ce px 23 13.166407 1 Ce px
82 -11.658031 1 Ce fxxx 85 -11.293895 1 Ce fxyy
87 -11.293895 1 Ce fxzz 95 -9.353921 1 Ce fxyy
97 -9.353921 1 Ce fxzz 92 -8.269484 1 Ce fxxx
20 6.649576 1 Ce px 50 -4.302396 1 Ce dxx
Vector 100 Occ=0.000000D+00 E= 3.716061D+00
MO Center= 8.4D-02, -7.7D-10, -7.7D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.553630 1 Ce py 25 13.550611 1 Ce pz
83 -9.949639 1 Ce fxxy 88 -9.997255 1 Ce fyyy
90 -9.997253 1 Ce fyzz 84 -9.947423 1 Ce fxxz
89 -9.995027 1 Ce fyyz 91 -9.995028 1 Ce fzzz
27 8.420295 1 Ce py 28 8.418420 1 Ce pz
Vector 101 Occ=0.000000D+00 E= 3.716061D+00
MO Center= 8.4D-02, -3.4D-11, -3.0D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.550611 1 Ce py 25 -13.553630 1 Ce pz
89 9.997253 1 Ce fyyz 91 9.997255 1 Ce fzzz
83 -9.947423 1 Ce fxxy 84 9.949639 1 Ce fxxz
88 -9.995028 1 Ce fyyy 90 -9.995027 1 Ce fyzz
27 8.418420 1 Ce py 28 -8.420295 1 Ce pz
Vector 102 Occ=0.000000D+00 E= 3.890445D+00
MO Center= 1.6D+00, -3.1D-12, -3.2D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.235985 2 N py 125 1.236644 2 N pz
93 -1.053559 1 Ce fxxy 94 -1.054120 1 Ce fxxz
51 -1.035747 1 Ce dxy 52 -1.036299 1 Ce dxz
108 0.952328 1 Ce gxyyy 109 0.952835 1 Ce gxyyz
110 0.952328 1 Ce gxyzz 111 0.952835 1 Ce gxzzz
Vector 103 Occ=0.000000D+00 E= 3.890445D+00
MO Center= 1.6D+00, -7.0D-14, -5.5D-14, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.236644 2 N py 125 -1.235985 2 N pz
93 -1.054120 1 Ce fxxy 94 1.053559 1 Ce fxxz
51 -1.036299 1 Ce dxy 52 1.035747 1 Ce dxz
108 0.952835 1 Ce gxyyy 109 -0.952328 1 Ce gxyyz
110 0.952835 1 Ce gxyzz 111 -0.952328 1 Ce gxzzz
Vector 104 Occ=0.000000D+00 E= 3.965974D+00
MO Center= -2.0D-01, -4.9D-12, -5.0D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.758732 1 Ce px 23 11.031127 1 Ce px
92 -10.738672 1 Ce fxxx 95 -10.046818 1 Ce fxyy
97 -10.046818 1 Ce fxzz 85 -9.840057 1 Ce fxyy
87 -9.840057 1 Ce fxzz 82 -9.292880 1 Ce fxxx
50 7.909674 1 Ce dxx 102 -5.125222 1 Ce gxxxx
Vector 105 Occ=0.000000D+00 E= 4.717103D+00
MO Center= 1.8D+00, -4.1D-13, -3.9D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.977708 2 N dyz 144 -1.131238 2 N dyz
106 0.929618 1 Ce gxxyz 96 0.617894 1 Ce fxyz
54 -0.257890 1 Ce dyz
Vector 106 Occ=0.000000D+00 E= 4.717103D+00
MO Center= 1.8D+00, -2.0D-13, -2.7D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.988854 2 N dyy 139 -0.988854 2 N dzz
143 -0.565619 2 N dyy 145 0.565619 2 N dzz
105 0.464809 1 Ce gxxyy 107 -0.464809 1 Ce gxxzz
95 0.308942 1 Ce fxyy 97 -0.308942 1 Ce fxzz
Vector 107 Occ=0.000000D+00 E= 4.872539D+00
MO Center= 1.6D+00, -1.3D-13, -1.6D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.849762 1 Ce px 23 5.505654 1 Ce px
126 -4.184035 2 N s 95 -3.143995 1 Ce fxyy
97 -3.143995 1 Ce fxzz 123 3.149578 2 N px
20 -2.897089 1 Ce px 50 2.683787 1 Ce dxx
127 2.630193 2 N px 140 -2.342820 2 N dxx
Vector 108 Occ=0.000000D+00 E= 4.974773D+00
MO Center= 1.7D+00, 7.2D-12, 7.1D-12, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.120572 1 Ce gxxxy 104 2.120905 1 Ce gxxxz
51 -1.707466 1 Ce dxy 52 -1.707733 1 Ce dxz
141 1.447850 2 N dxy 142 1.448077 2 N dxz
135 -1.436576 2 N dxy 136 -1.436801 2 N dxz
93 1.290918 1 Ce fxxy 94 1.291121 1 Ce fxxz
Vector 109 Occ=0.000000D+00 E= 4.974773D+00
MO Center= 1.7D+00, -1.1D-13, -1.3D-13, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.120905 1 Ce gxxxy 104 -2.120572 1 Ce gxxxz
51 -1.707733 1 Ce dxy 52 1.707466 1 Ce dxz
141 1.448077 2 N dxy 142 -1.447850 2 N dxz
135 -1.436801 2 N dxy 136 1.436576 2 N dxz
93 1.291121 1 Ce fxxy 94 -1.290918 1 Ce fxxz
Vector 110 Occ=0.000000D+00 E= 5.383514D+00
MO Center= 1.4D+00, 9.8D-12, 9.7D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.201199 2 N s 26 -5.362032 1 Ce px
23 -5.001931 1 Ce px 85 3.456262 1 Ce fxyy
87 3.456262 1 Ce fxzz 82 3.263640 1 Ce fxxx
127 -2.471135 2 N px 95 2.190508 1 Ce fxyy
97 2.190508 1 Ce fxzz 102 -2.067307 1 Ce gxxxx
Vector 111 Occ=0.000000D+00 E= 6.154753D+00
MO Center= 1.3D-01, -1.3D-11, -1.3D-11, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.539549 1 Ce fyyz 80 -2.546924 1 Ce fyzz
69 -1.628318 1 Ce fyyz 70 1.633047 1 Ce fyzz
89 -1.585984 1 Ce fyyz 90 1.590590 1 Ce fyzz
78 0.848480 1 Ce fyyy 81 -0.846023 1 Ce fzzz
68 -0.544030 1 Ce fyyy 71 0.542455 1 Ce fzzz
Vector 112 Occ=0.000000D+00 E= 6.154753D+00
MO Center= 1.3D-01, -7.9D-12, -7.7D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.546924 1 Ce fyyz 80 2.539549 1 Ce fyzz
69 -1.633047 1 Ce fyyz 70 -1.628318 1 Ce fyzz
89 -1.590590 1 Ce fyyz 90 -1.585984 1 Ce fyzz
78 -0.846023 1 Ce fyyy 81 -0.848480 1 Ce fzzz
68 0.542455 1 Ce fyyy 71 0.544030 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 6.173708D+00
MO Center= 1.3D-01, 9.4D-12, 9.5D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.935600 1 Ce fxyy 77 -2.935600 1 Ce fxzz
65 -1.882609 1 Ce fxyy 67 1.882609 1 Ce fxzz
85 -1.835858 1 Ce fxyy 87 1.835858 1 Ce fxzz
95 0.590420 1 Ce fxyy 97 -0.590420 1 Ce fxzz
Vector 114 Occ=0.000000D+00 E= 6.173980D+00
MO Center= 1.3D-01, -3.1D-12, -3.2D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.871116 1 Ce fxyz 66 -3.765333 1 Ce fxyz
86 -3.671604 1 Ce fxyz 96 1.180798 1 Ce fxyz
Vector 115 Occ=0.000000D+00 E= 6.305031D+00
MO Center= 1.6D-01, -1.3D-11, -1.3D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.653535 1 Ce fxxy 74 2.653656 1 Ce fxxz
83 -1.770899 1 Ce fxxy 84 -1.770980 1 Ce fxxz
63 -1.668295 1 Ce fxxy 64 -1.668370 1 Ce fxxz
78 -0.681905 1 Ce fyyy 79 -0.679978 1 Ce fyyz
80 -0.679948 1 Ce fyzz 81 -0.681936 1 Ce fzzz
Vector 116 Occ=0.000000D+00 E= 6.305031D+00
MO Center= 1.6D-01, -3.0D-13, 1.3D-13, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.653656 1 Ce fxxy 74 -2.653535 1 Ce fxxz
83 -1.770980 1 Ce fxxy 84 1.770899 1 Ce fxxz
63 -1.668370 1 Ce fxxy 64 1.668295 1 Ce fxxz
78 -0.681936 1 Ce fyyy 79 0.679948 1 Ce fyyz
80 -0.679978 1 Ce fyzz 81 0.681905 1 Ce fzzz
Vector 117 Occ=0.000000D+00 E= 6.861870D+00
MO Center= 3.9D-01, -1.3D-11, -1.3D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.666376 1 Ce px 85 -3.166083 1 Ce fxyy
87 -3.166083 1 Ce fxzz 75 2.370084 1 Ce fxyy
77 2.370084 1 Ce fxzz 50 1.861916 1 Ce dxx
123 1.756106 2 N px 72 -1.609893 1 Ce fxxx
122 -1.583783 2 N s 140 -1.331580 2 N dxx
Vector 118 Occ=0.000000D+00 E= 7.311060D+00
MO Center= 4.2D-02, -2.5D-09, -2.5D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.567451 2 N s 105 4.371250 1 Ce gxxyy
107 4.371250 1 Ce gxxzz 44 3.665149 1 Ce dxx
20 -3.350271 1 Ce px 8 -3.253164 1 Ce s
47 3.094165 1 Ce dyy 49 3.094165 1 Ce dzz
102 3.069814 1 Ce gxxxx 50 -2.801462 1 Ce dxx
Vector 119 Occ=0.000000D+00 E= 7.840839D+00
MO Center= 1.2D-01, 2.2D-09, 2.0D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.232213 1 Ce py 22 16.282352 1 Ce pz
24 13.010129 1 Ce py 25 12.292995 1 Ce pz
83 -11.683646 1 Ce fxxy 88 -11.709380 1 Ce fyyy
90 -11.709371 1 Ce fyzz 84 -11.039629 1 Ce fxxz
89 -11.063936 1 Ce fyyz 91 -11.063944 1 Ce fzzz
Vector 120 Occ=0.000000D+00 E= 7.840839D+00
MO Center= 1.2D-01, -2.9D-11, 9.2D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -17.232213 1 Ce pz 21 16.282352 1 Ce py
25 -13.010129 1 Ce pz 24 12.292995 1 Ce py
84 11.683646 1 Ce fxxz 89 11.709371 1 Ce fyyz
91 11.709380 1 Ce fzzz 83 -11.039629 1 Ce fxxy
88 -11.063944 1 Ce fyyy 90 -11.063936 1 Ce fyzz
Vector 121 Occ=0.000000D+00 E= 8.061175D+00
MO Center= 2.5D-01, 8.6D-11, 8.6D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.351539 1 Ce px 23 18.137326 1 Ce px
82 -17.819193 1 Ce fxxx 85 -17.487650 1 Ce fxyy
87 -17.487650 1 Ce fxzz 26 17.260582 1 Ce px
17 -12.933059 1 Ce px 95 -9.850930 1 Ce fxyy
97 -9.850930 1 Ce fxzz 92 -9.122883 1 Ce fxxx
Vector 122 Occ=0.000000D+00 E= 1.027842D+01
MO Center= 1.3D-01, -1.9D-13, 2.4D-13, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.744520 1 Ce dyz 48 -7.416588 1 Ce dyz
42 7.076776 1 Ce dyz 106 -4.891083 1 Ce gxxyz
113 -4.849286 1 Ce gyyyz 115 -4.849286 1 Ce gyzzz
36 -3.491695 1 Ce dyz 60 0.413188 1 Ce dyz
Vector 123 Occ=0.000000D+00 E= 1.027843D+01
MO Center= 1.3D-01, -1.9D-11, -1.9D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.372270 1 Ce dyy 55 -4.372270 1 Ce dzz
47 -3.708299 1 Ce dyy 49 3.708299 1 Ce dzz
41 3.538389 1 Ce dyy 43 -3.538389 1 Ce dzz
105 -2.445547 1 Ce gxxyy 107 2.445547 1 Ce gxxzz
112 -2.424650 1 Ce gyyyy 116 2.424650 1 Ce gzzzz
Vector 124 Occ=0.000000D+00 E= 1.037764D+01
MO Center= 1.3D-01, -1.3D-11, -1.2D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.535513 1 Ce dxy 52 -6.536034 1 Ce dxz
45 -5.409201 1 Ce dxy 46 5.409632 1 Ce dxz
39 5.060699 1 Ce dxy 40 -5.061103 1 Ce dxz
103 -3.882627 1 Ce gxxxy 104 3.882936 1 Ce gxxxz
108 -3.692327 1 Ce gxyyy 109 3.692621 1 Ce gxyyz
Vector 125 Occ=0.000000D+00 E= 1.037764D+01
MO Center= 1.3D-01, -2.9D-11, -2.9D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.536034 1 Ce dxy 52 6.535513 1 Ce dxz
45 -5.409632 1 Ce dxy 46 -5.409201 1 Ce dxz
39 5.061103 1 Ce dxy 40 5.060699 1 Ce dxz
103 -3.882936 1 Ce gxxxy 104 -3.882627 1 Ce gxxxz
108 -3.692621 1 Ce gxyyy 109 -3.692327 1 Ce gxyyz
Vector 126 Occ=0.000000D+00 E= 1.062544D+01
MO Center= 1.4D-01, -4.5D-12, -4.4D-12, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 6.513155 1 Ce dxx 44 -5.399633 1 Ce dxx
102 -4.478475 1 Ce gxxxx 38 4.390732 1 Ce dxx
53 -3.169608 1 Ce dyy 55 -3.169608 1 Ce dzz
114 3.184891 1 Ce gyyzz 105 -2.714080 1 Ce gxxyy
107 -2.714080 1 Ce gxxzz 32 -2.154189 1 Ce dxx
Vector 127 Occ=0.000000D+00 E= 1.266041D+01
MO Center= 1.8D+00, -9.0D-14, -8.2D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.260571 2 N s 126 6.690388 2 N s
134 -3.219192 2 N dxx 137 -3.211103 2 N dyy
139 -3.211103 2 N dzz 26 -2.647216 1 Ce px
143 -2.411219 2 N dyy 145 -2.411219 2 N dzz
140 -2.204682 2 N dxx 118 -1.858406 2 N s
Vector 128 Occ=0.000000D+00 E= 1.675748D+01
MO Center= 1.3D-01, -3.4D-12, 3.7D-12, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.363051 1 Ce py 22 -17.416466 1 Ce pz
73 -11.479992 1 Ce fxxy 74 11.515309 1 Ce fxxz
78 -11.477838 1 Ce fyyy 79 11.513152 1 Ce fyyz
80 -11.477842 1 Ce fyzz 81 11.513147 1 Ce fzzz
24 8.792969 1 Ce py 25 -8.820019 1 Ce pz
Vector 129 Occ=0.000000D+00 E= 1.675748D+01
MO Center= 1.3D-01, 2.6D-09, 2.5D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.416466 1 Ce py 22 17.363051 1 Ce pz
73 -11.515309 1 Ce fxxy 74 -11.479992 1 Ce fxxz
78 -11.513147 1 Ce fyyy 79 -11.477842 1 Ce fyyz
80 -11.513152 1 Ce fyzz 81 -11.477838 1 Ce fzzz
24 8.820019 1 Ce py 25 8.792969 1 Ce pz
Vector 130 Occ=0.000000D+00 E= 1.693953D+01
MO Center= 1.2D-01, 9.8D-13, 9.9D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.742482 1 Ce px 72 -16.652415 1 Ce fxxx
75 -16.694791 1 Ce fxyy 77 -16.694791 1 Ce fxzz
82 -13.690286 1 Ce fxxx 85 -13.633925 1 Ce fxyy
87 -13.633925 1 Ce fxzz 23 12.884348 1 Ce px
26 10.530898 1 Ce px 17 9.322224 1 Ce px
Vector 131 Occ=0.000000D+00 E= 2.458698D+01
MO Center= 1.3D-01, -2.0D-09, -2.0D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.908026 1 Ce s 4 -24.811990 1 Ce s
32 -12.955283 1 Ce dxx 35 -12.890345 1 Ce dyy
37 -12.890345 1 Ce dzz 3 12.341110 1 Ce s
2 -4.688899 1 Ce s 6 4.468824 1 Ce s
7 3.041513 1 Ce s 44 -2.726042 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 4.998876D+01
MO Center= 1.8D+00, -1.0D-13, -9.8D-14, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.932394 2 N s 122 5.679475 2 N s
118 -4.384466 2 N s 117 2.624981 2 N s
137 -2.526777 2 N dyy 139 -2.526777 2 N dzz
134 -2.486124 2 N dxx 143 -2.400603 2 N dyy
145 -2.400603 2 N dzz 26 -2.217236 1 Ce px
Vector 133 Occ=0.000000D+00 E= 6.284257D+01
MO Center= 1.3D-01, 8.5D-14, -3.7D-14, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.252447 1 Ce py 22 -6.254741 1 Ce pz
15 5.497151 1 Ce py 16 -5.499167 1 Ce pz
18 5.429034 1 Ce py 19 -5.431025 1 Ce pz
73 -5.124064 1 Ce fxxy 74 5.125944 1 Ce fxxz
78 -5.123164 1 Ce fyyy 79 5.125043 1 Ce fyyz
Vector 134 Occ=0.000000D+00 E= 6.284257D+01
MO Center= 1.3D-01, 9.9D-11, 9.9D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.254741 1 Ce py 22 6.252447 1 Ce pz
15 5.499167 1 Ce py 16 5.497151 1 Ce pz
18 5.431025 1 Ce py 19 5.429034 1 Ce pz
73 -5.125944 1 Ce fxxy 74 -5.124064 1 Ce fxxz
78 -5.125044 1 Ce fyyy 79 -5.123164 1 Ce fyyz
Vector 135 Occ=0.000000D+00 E= 6.296744D+01
MO Center= 1.2D-01, -6.7D-13, -6.7D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.312833 1 Ce px 14 7.867433 1 Ce px
17 7.530431 1 Ce px 72 -7.442419 1 Ce fxxx
75 -7.455276 1 Ce fxyy 77 -7.455276 1 Ce fxzz
82 -5.023114 1 Ce fxxx 85 -5.003894 1 Ce fxyy
87 -5.003894 1 Ce fxzz 23 4.708639 1 Ce px
Vector 136 Occ=0.000000D+00 E= 8.716123D+01
MO Center= 1.3D-01, -2.8D-10, -2.8D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.436000 1 Ce s 4 -34.246774 1 Ce s
3 24.383063 1 Ce s 32 -13.110082 1 Ce dxx
35 -13.086734 1 Ce dyy 37 -13.086734 1 Ce dzz
2 -11.040171 1 Ce s 6 3.126826 1 Ce s
7 3.013778 1 Ce s 8 -1.617557 1 Ce s
Vector 137 Occ=0.000000D+00 E= 1.345154D+02
MO Center= 1.3D-01, 5.0D-13, 4.9D-13, r^2= 6.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 11.080745 1 Ce s 5 9.733177 1 Ce s
4 -9.398186 1 Ce s 2 -6.710601 1 Ce s
32 -2.955679 1 Ce dxx 35 -2.951821 1 Ce dyy
37 -2.951821 1 Ce dzz 1 1.211184 1 Ce s
8 -0.661684 1 Ce s 7 0.567172 1 Ce s
Vector 138 Occ=0.000000D+00 E= 1.669469D+02
MO Center= 1.2D-01, -8.6D-12, -8.5D-12, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.007479 1 Ce py 16 18.872125 1 Ce pz
63 18.388776 1 Ce fxxy 68 18.388875 1 Ce fyyy
70 18.388876 1 Ce fyzz 64 18.257828 1 Ce fxxz
69 18.257927 1 Ce fyyz 71 18.257927 1 Ce fzzz
18 -15.517409 1 Ce py 19 -15.406909 1 Ce pz
Vector 139 Occ=0.000000D+00 E= 1.669469D+02
MO Center= 1.2D-01, 2.1D-14, -2.3D-14, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -19.007479 1 Ce pz 15 18.872125 1 Ce py
64 -18.388776 1 Ce fxxz 69 -18.388876 1 Ce fyyz
71 -18.388875 1 Ce fzzz 63 18.257828 1 Ce fxxy
68 18.257927 1 Ce fyyy 70 18.257927 1 Ce fyzz
19 15.517409 1 Ce pz 18 -15.406909 1 Ce py
Vector 140 Occ=0.000000D+00 E= 1.670515D+02
MO Center= 1.2D-01, 8.9D-14, 8.6D-14, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.745546 1 Ce px 62 25.919815 1 Ce fxxx
65 25.918026 1 Ce fxyy 67 25.918026 1 Ce fxzz
17 -21.802496 1 Ce px 72 15.509483 1 Ce fxxx
75 15.515383 1 Ce fxyy 77 15.515383 1 Ce fxzz
20 -10.715288 1 Ce px 82 4.327839 1 Ce fxxx
Vector 141 Occ=0.000000D+00 E= 2.551293D+02
MO Center= 1.3D-01, -3.1D-11, -3.1D-11, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.428157 1 Ce s 3 22.946016 1 Ce s
4 -21.927785 1 Ce s 2 -12.558632 1 Ce s
32 -7.365646 1 Ce dxx 35 -7.353815 1 Ce dyy
37 -7.353815 1 Ce dzz 7 1.506700 1 Ce s
8 -1.340003 1 Ce s 50 0.819959 1 Ce dxx
Vector 142 Occ=0.000000D+00 E= 4.643992D+02
MO Center= 1.3D-01, -1.0D-11, -1.0D-11, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.894412 1 Ce s 5 19.167511 1 Ce s
4 -18.354944 1 Ce s 2 -17.944715 1 Ce s
32 -5.776611 1 Ce dxx 35 -5.767494 1 Ce dyy
37 -5.767494 1 Ce dzz 1 1.918337 1 Ce s
8 -1.359160 1 Ce s 7 1.022027 1 Ce s
Line search:
step= 1.00 grad=-7.5D-08 hess= 2.9D-08 energy= -529.447187 mode=accept
new step= 1.00 predicted energy= -529.447187
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ce 58.0000 0.12495650 0.00000000 0.00000000
2 N 7.0000 1.77476212 0.00000000 0.00000000
Atomic Mass
-----------
Ce 139.905300
N 14.003070
Effective nuclear repulsion energy (a.u.) 130.2250160105
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
37.1724441354 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.60D-08 1.43D-06 8.05D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -529.4471870616 3.53D-05 7.06D-06 629.6
Total DFT energy = -529.447187061567
One electron energy = -1012.100257314538
Coulomb energy = 443.232281839194
Exchange-Corr. energy = -27.936978488185
Nuclear repulsion energy = 67.357766901962
Numeric. integr. density = 36.000007355066
Total iterative time = 1.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.452178D+01
MO Center= 1.8D+00, 1.5D-14, -1.1D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.558990 2 N s 118 0.459584 2 N s
Vector 2 Occ=2.000000D+00 E=-1.141907D+01
MO Center= 1.3D-01, -3.9D-10, -3.9D-10, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.079689 1 Ce s 4 1.013877 1 Ce s
3 -0.582159 1 Ce s 2 0.207988 1 Ce s
6 -0.204089 1 Ce s
Vector 3 Occ=2.000000D+00 E=-8.365431D+00
MO Center= 1.3D-01, 4.6D-10, 4.6D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.454294 1 Ce py 16 0.454317 1 Ce pz
12 0.225854 1 Ce py 13 0.225865 1 Ce pz
Vector 4 Occ=2.000000D+00 E=-8.365431D+00
MO Center= 1.3D-01, -7.4D-12, -7.7D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.454317 1 Ce py 16 -0.454294 1 Ce pz
12 0.225865 1 Ce py 13 -0.225854 1 Ce pz
Vector 5 Occ=2.000000D+00 E=-8.319845D+00
MO Center= 1.2D-01, -1.1D-11, -1.1D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.640873 1 Ce px 11 0.318850 1 Ce px
Vector 6 Occ=2.000000D+00 E=-4.526425D+00
MO Center= 1.3D-01, -4.0D-13, -4.2D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.980249 1 Ce dyz 42 0.681404 1 Ce dyz
48 0.248061 1 Ce dyz
Vector 7 Occ=2.000000D+00 E=-4.526425D+00
MO Center= 1.3D-01, 1.5D-11, 1.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.490124 1 Ce dyy 37 -0.490124 1 Ce dzz
41 0.340702 1 Ce dyy 43 -0.340702 1 Ce dzz
Vector 8 Occ=2.000000D+00 E=-4.501600D+00
MO Center= 1.2D-01, 1.6D-11, 1.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692474 1 Ce dxy 34 0.692539 1 Ce dxz
39 0.482099 1 Ce dxy 40 0.482144 1 Ce dxz
45 0.175534 1 Ce dxy 46 0.175551 1 Ce dxz
Vector 9 Occ=2.000000D+00 E=-4.501600D+00
MO Center= 1.2D-01, -4.1D-12, -3.5D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692539 1 Ce dxy 34 -0.692474 1 Ce dxz
39 0.482144 1 Ce dxy 40 -0.482099 1 Ce dxz
45 0.175551 1 Ce dxy 46 -0.175534 1 Ce dxz
Vector 10 Occ=2.000000D+00 E=-4.492172D+00
MO Center= 1.2D-01, -3.9D-12, -3.8D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564942 1 Ce dxx 38 0.392625 1 Ce dxx
35 -0.282932 1 Ce dyy 37 -0.282932 1 Ce dzz
41 -0.196352 1 Ce dyy 43 -0.196352 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823340D+00
MO Center= 1.4D-01, 1.8D-10, 1.8D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.745812 1 Ce s 4 -0.549339 1 Ce s
8 -0.342110 1 Ce s 3 0.281907 1 Ce s
47 -0.197668 1 Ce dyy 49 -0.197668 1 Ce dzz
44 -0.185351 1 Ce dxx 50 -0.152054 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.217363D+00
MO Center= 4.9D-01, 2.8D-11, 2.8D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.443429 1 Ce px 20 0.391753 1 Ce px
14 0.328332 1 Ce px 122 0.252027 2 N s
Vector 13 Occ=2.000000D+00 E=-1.106451D+00
MO Center= 1.2D-01, -2.3D-10, -2.3D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421423 1 Ce py 25 0.421487 1 Ce pz
21 0.344288 1 Ce py 22 0.344340 1 Ce pz
15 0.281020 1 Ce py 16 0.281063 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.106451D+00
MO Center= 1.2D-01, -7.8D-12, -1.2D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421487 1 Ce py 25 -0.421423 1 Ce pz
21 0.344340 1 Ce py 22 -0.344288 1 Ce pz
15 0.281063 1 Ce py 16 -0.281020 1 Ce pz
Vector 15 Occ=2.000000D+00 E=-7.500060D-01
MO Center= 1.3D+00, -1.1D-10, -1.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.507768 2 N s 126 0.414470 2 N s
23 -0.372500 1 Ce px 20 -0.246141 1 Ce px
14 -0.201734 1 Ce px 50 0.168642 1 Ce dxx
118 -0.168903 2 N s
Vector 16 Occ=2.000000D+00 E=-4.925844D-01
MO Center= 1.2D+00, 2.7D-10, 2.8D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.383346 1 Ce dxy 52 0.383414 1 Ce dxz
63 0.271220 1 Ce fxxy 64 0.271268 1 Ce fxxz
124 0.234117 2 N py 125 0.234159 2 N pz
83 0.193922 1 Ce fxxy 84 0.193956 1 Ce fxxz
73 0.190081 1 Ce fxxy 74 0.190115 1 Ce fxxz
Vector 17 Occ=2.000000D+00 E=-4.925844D-01
MO Center= 1.2D+00, 4.3D-11, 3.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.383414 1 Ce dxy 52 -0.383346 1 Ce dxz
63 0.271268 1 Ce fxxy 64 -0.271220 1 Ce fxxz
124 0.234159 2 N py 125 -0.234117 2 N pz
83 0.193956 1 Ce fxxy 84 -0.193922 1 Ce fxxz
73 0.190115 1 Ce fxxy 74 -0.190081 1 Ce fxxz
Vector 18 Occ=2.000000D+00 E=-4.567145D-01
MO Center= 1.1D+00, -5.2D-10, -5.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384810 1 Ce fxyy 67 -0.384810 1 Ce fxzz
50 0.372318 1 Ce dxx 123 -0.313511 2 N px
75 -0.264109 1 Ce fxyy 77 -0.264109 1 Ce fxzz
62 0.260147 1 Ce fxxx 127 -0.246017 2 N px
130 -0.229745 2 N s 85 -0.226746 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.907512D-01
MO Center= 1.2D-01, 2.1D-10, 2.1D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.897655 1 Ce fyyz 70 0.897634 1 Ce fyzz
79 0.616874 1 Ce fyyz 80 0.616859 1 Ce fyzz
89 0.513277 1 Ce fyyz 90 0.513265 1 Ce fyzz
68 -0.298491 1 Ce fyyy 71 -0.298498 1 Ce fzzz
99 0.263457 1 Ce fyyz 100 0.263451 1 Ce fyzz
Vector 20 Occ=0.000000D+00 E=-2.907512D-01
MO Center= 1.2D-01, 2.7D-10, 2.7D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.897634 1 Ce fyyz 70 -0.897655 1 Ce fyzz
79 0.616859 1 Ce fyyz 80 -0.616874 1 Ce fyzz
89 0.513265 1 Ce fyyz 90 -0.513277 1 Ce fyzz
68 0.298498 1 Ce fyyy 71 -0.298491 1 Ce fzzz
99 0.263451 1 Ce fyyz 100 -0.263457 1 Ce fyzz
Vector 21 Occ=0.000000D+00 E=-2.855294D-01
MO Center= -1.4D-01, 1.3D-09, 1.3D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.633849 1 Ce fxyy 67 0.633849 1 Ce fxzz
75 0.427326 1 Ce fxyy 77 0.427326 1 Ce fxzz
62 -0.424174 1 Ce fxxx 50 0.375384 1 Ce dxx
85 0.344476 1 Ce fxyy 87 0.344476 1 Ce fxzz
56 0.327338 1 Ce dxx 72 -0.294223 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.834030D-01
MO Center= -4.3D-02, 5.0D-10, 4.1D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.930077 1 Ce fxyy 67 -0.930077 1 Ce fxzz
75 0.639844 1 Ce fxyy 77 -0.639844 1 Ce fxzz
85 0.541099 1 Ce fxyy 87 -0.541099 1 Ce fxzz
95 0.316545 1 Ce fxyy 97 -0.316545 1 Ce fxzz
53 -0.229815 1 Ce dyy 55 0.229815 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.833226D-01
MO Center= -4.3D-02, -9.9D-10, -8.9D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859138 1 Ce fxyz 76 1.279182 1 Ce fxyz
86 1.081804 1 Ce fxyz 96 0.633152 1 Ce fxyz
54 -0.460482 1 Ce dyz 60 -0.335823 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.795654D-01
MO Center= -1.3D-01, -1.9D-09, -1.8D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.791262 1 Ce fxxy 64 0.791339 1 Ce fxxz
73 0.542236 1 Ce fxxy 74 0.542289 1 Ce fxxz
83 0.467056 1 Ce fxxy 84 0.467102 1 Ce fxxz
51 -0.369913 1 Ce dxy 52 -0.369950 1 Ce dxz
57 -0.312030 1 Ce dxy 58 -0.312060 1 Ce dxz
Vector 25 Occ=0.000000D+00 E=-2.795654D-01
MO Center= -1.3D-01, -1.7D-10, -2.3D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.791339 1 Ce fxxy 64 -0.791262 1 Ce fxxz
73 0.542289 1 Ce fxxy 74 -0.542236 1 Ce fxxz
83 0.467102 1 Ce fxxy 84 -0.467056 1 Ce fxxz
51 -0.369950 1 Ce dxy 52 0.369913 1 Ce dxz
57 -0.312060 1 Ce dxy 58 0.312030 1 Ce dxz
Vector 26 Occ=0.000000D+00 E=-2.555699D-01
MO Center= -6.1D-01, 4.3D-09, 4.3D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.767844 1 Ce s 26 -0.545947 1 Ce px
23 0.255517 1 Ce px 5 0.233150 1 Ce s
8 -0.192600 1 Ce s 95 0.191849 1 Ce fxyy
97 0.191849 1 Ce fxzz 92 0.175350 1 Ce fxxx
4 -0.173620 1 Ce s 130 -0.166518 2 N s
Vector 27 Occ=0.000000D+00 E=-2.415150D-01
MO Center= 2.6D-01, -2.8D-10, -2.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.468421 1 Ce dyy 55 -0.468421 1 Ce dzz
65 0.439380 1 Ce fxyy 67 -0.439380 1 Ce fxzz
59 0.419111 1 Ce dyy 61 -0.419111 1 Ce dzz
75 0.303254 1 Ce fxyy 77 -0.303254 1 Ce fxzz
85 0.240980 1 Ce fxyy 87 -0.240980 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.414969D-01
MO Center= 2.6D-01, 1.1D-10, 1.0D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.936407 1 Ce dyz 66 0.880370 1 Ce fxyz
60 0.837918 1 Ce dyz 76 0.607705 1 Ce fxyz
86 0.482977 1 Ce fxyz 36 -0.267920 1 Ce dyz
48 0.195631 1 Ce dyz 42 -0.174597 1 Ce dyz
96 0.152267 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-1.695168D-01
MO Center= -1.9D-01, -2.6D-09, -2.6D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.876159 1 Ce py 28 0.876310 1 Ce pz
30 0.498890 1 Ce py 31 0.498976 1 Ce pz
24 -0.433675 1 Ce py 25 -0.433750 1 Ce pz
93 -0.364155 1 Ce fxxy 94 -0.364218 1 Ce fxxz
57 -0.329909 1 Ce dxy 58 -0.329966 1 Ce dxz
Vector 30 Occ=0.000000D+00 E=-1.695168D-01
MO Center= -1.9D-01, -8.0D-11, -8.9D-11, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.876310 1 Ce py 28 -0.876159 1 Ce pz
30 0.498976 1 Ce py 31 -0.498890 1 Ce pz
24 -0.433750 1 Ce py 25 0.433675 1 Ce pz
93 -0.364218 1 Ce fxxy 94 0.364155 1 Ce fxxz
57 -0.329966 1 Ce dxy 58 0.329909 1 Ce dxz
Vector 31 Occ=0.000000D+00 E=-1.173325D-01
MO Center= -5.4D-01, -1.0D-09, -1.0D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.873476 1 Ce s 29 1.422501 1 Ce px
130 -1.401089 2 N s 26 1.019772 1 Ce px
92 -0.450127 1 Ce fxxx 23 -0.438821 1 Ce px
95 -0.415711 1 Ce fxyy 97 -0.415711 1 Ce fxzz
126 0.317155 2 N s 56 -0.251726 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.606312D-02
MO Center= 3.9D-01, 8.2D-09, 8.2D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.334041 1 Ce s 10 -2.635491 1 Ce s
56 -0.551213 1 Ce dxx 130 -0.532668 2 N s
59 -0.456195 1 Ce dyy 61 -0.456195 1 Ce dzz
8 -0.359311 1 Ce s 126 0.288044 2 N s
50 -0.279026 1 Ce dxx 131 0.265413 2 N px
Vector 33 Occ=0.000000D+00 E=-6.741538D-02
MO Center= 5.3D-01, -6.7D-09, -6.7D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.814810 1 Ce dxy 58 0.815006 1 Ce dxz
30 0.657322 1 Ce py 31 0.657480 1 Ce pz
51 0.518317 1 Ce dxy 52 0.518442 1 Ce dxz
27 -0.386592 1 Ce py 28 -0.386685 1 Ce pz
63 0.370404 1 Ce fxxy 64 0.370493 1 Ce fxxz
Vector 34 Occ=0.000000D+00 E=-6.741538D-02
MO Center= 5.3D-01, -5.2D-11, -6.5D-11, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.815006 1 Ce dxy 58 -0.814810 1 Ce dxz
30 0.657480 1 Ce py 31 -0.657322 1 Ce pz
51 0.518442 1 Ce dxy 52 -0.518317 1 Ce dxz
27 -0.386685 1 Ce py 28 0.386592 1 Ce pz
63 0.370494 1 Ce fxxy 64 -0.370404 1 Ce fxxz
Vector 35 Occ=0.000000D+00 E=-1.565342D-02
MO Center= 1.0D+00, 1.0D-09, 1.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.010616 2 N s 9 3.733859 1 Ce s
26 2.751003 1 Ce px 131 2.087397 2 N px
56 1.600401 1 Ce dxx 126 -1.437934 2 N s
29 1.399786 1 Ce px 10 -0.898262 1 Ce s
95 -0.802708 1 Ce fxyy 97 -0.802708 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.889707D-02
MO Center= 1.7D+00, -1.3D-09, -1.3D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.262764 2 N py 133 1.263276 2 N pz
27 -1.114733 1 Ce py 28 -1.115186 1 Ce pz
93 0.591408 1 Ce fxxy 94 0.591648 1 Ce fxxz
30 -0.564566 1 Ce py 31 -0.564795 1 Ce pz
98 0.462557 1 Ce fyyy 99 0.462754 1 Ce fyyz
Vector 37 Occ=0.000000D+00 E= 1.889707D-02
MO Center= 1.7D+00, 7.2D-12, 6.2D-12, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.263276 2 N py 133 -1.262764 2 N pz
27 -1.115186 1 Ce py 28 1.114733 1 Ce pz
93 0.591648 1 Ce fxxy 94 -0.591408 1 Ce fxxz
30 -0.564795 1 Ce py 31 0.564566 1 Ce pz
98 0.462745 1 Ce fyyy 99 -0.462566 1 Ce fyyz
Vector 38 Occ=0.000000D+00 E= 5.086860D-02
MO Center= 8.7D-01, 1.5D-09, 1.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.730718 2 N s 9 -3.556662 1 Ce s
126 -3.292992 2 N s 29 -2.095718 1 Ce px
26 -1.889458 1 Ce px 131 -1.783023 2 N px
95 0.862337 1 Ce fxyy 97 0.862337 1 Ce fxzz
122 0.620601 2 N s 59 -0.533688 1 Ce dyy
Vector 39 Occ=0.000000D+00 E= 5.500970D-02
MO Center= 2.8D-01, -1.3D-09, -1.3D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.896403 1 Ce py 28 6.901166 1 Ce pz
93 -2.865303 1 Ce fxxy 94 -2.867282 1 Ce fxxz
98 -2.758042 1 Ce fyyy 99 -2.759926 1 Ce fyyz
100 -2.758021 1 Ce fyzz 101 -2.759947 1 Ce fzzz
24 -1.865007 1 Ce py 25 -1.866295 1 Ce pz
Vector 40 Occ=0.000000D+00 E= 5.500970D-02
MO Center= 2.8D-01, -6.0D-12, -1.8D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.901166 1 Ce py 28 -6.896403 1 Ce pz
93 -2.867282 1 Ce fxxy 94 2.865303 1 Ce fxxz
98 -2.759947 1 Ce fyyy 99 2.758021 1 Ce fyyz
100 -2.759926 1 Ce fyzz 101 2.758042 1 Ce fzzz
24 -1.866295 1 Ce py 25 1.865007 1 Ce pz
Vector 41 Occ=0.000000D+00 E= 7.002041D-02
MO Center= 4.6D-01, -5.3D-10, -5.4D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.209213 1 Ce s 59 -4.224969 1 Ce dyy
61 -4.224969 1 Ce dzz 56 -2.972614 1 Ce dxx
10 -2.928804 1 Ce s 26 1.544271 1 Ce px
130 -1.507834 2 N s 8 -1.302315 1 Ce s
126 -1.276408 2 N s 127 0.895413 2 N px
Vector 42 Occ=0.000000D+00 E= 9.248866D-02
MO Center= 7.4D-01, -6.7D-11, -6.6D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.218579 1 Ce s 26 6.487448 1 Ce px
92 -3.115092 1 Ce fxxx 130 -2.896638 2 N s
56 -2.824213 1 Ce dxx 95 -2.788347 1 Ce fxyy
97 -2.788347 1 Ce fxzz 131 2.769978 2 N px
126 2.748029 2 N s 23 -2.406121 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.489969D-01
MO Center= 1.1D-01, 8.5D-12, 7.8D-12, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060823 1 Ce dyy 61 -1.060823 1 Ce dzz
112 -0.489986 1 Ce gyyyy 116 0.489986 1 Ce gzzzz
105 -0.473307 1 Ce gxxyy 107 0.473307 1 Ce gxxzz
47 -0.304867 1 Ce dyy 49 0.304867 1 Ce dzz
53 -0.187969 1 Ce dyy 55 0.187969 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.489992D-01
MO Center= 1.1D-01, -3.9D-11, -3.7D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121642 1 Ce dyz 113 -0.979958 1 Ce gyyyz
115 -0.979958 1 Ce gyzzz 106 -0.946605 1 Ce gxxyz
48 -0.609730 1 Ce dyz 54 -0.375955 1 Ce dyz
42 0.299610 1 Ce dyz 36 0.261314 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, 1.4D-09, 1.4D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.233126 1 Ce dxy 58 2.233571 1 Ce dxz
27 1.338243 1 Ce py 28 1.338510 1 Ce pz
132 -1.068707 2 N py 133 -1.068920 2 N pz
108 -0.760542 1 Ce gxyyy 109 -0.760693 1 Ce gxyyz
110 -0.760542 1 Ce gxyzz 111 -0.760694 1 Ce gxzzz
Vector 46 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, 8.1D-11, 8.2D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.233571 1 Ce dxy 58 -2.233126 1 Ce dxz
27 1.338510 1 Ce py 28 -1.338243 1 Ce pz
132 -1.068920 2 N py 133 1.068707 2 N pz
108 -0.760694 1 Ce gxyyy 109 0.760542 1 Ce gxyyz
110 -0.760693 1 Ce gxyzz 111 0.760542 1 Ce gxzzz
Vector 47 Occ=0.000000D+00 E= 2.600164D-01
MO Center= 9.9D-01, -6.9D-10, -6.9D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.642022 1 Ce px 130 -14.003627 2 N s
95 -7.775547 1 Ce fxyy 97 -7.775547 1 Ce fxzz
92 -7.496517 1 Ce fxxx 23 -7.299661 1 Ce px
56 6.225505 1 Ce dxx 131 4.978472 2 N px
126 -4.275511 2 N s 9 3.781710 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.369641D-01
MO Center= 4.3D-01, -2.2D-10, -2.2D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.170610 1 Ce px 92 -4.993602 1 Ce fxxx
9 -3.264193 1 Ce s 95 -3.223017 1 Ce fxyy
97 -3.223017 1 Ce fxzz 130 -2.835513 2 N s
59 2.275984 1 Ce dyy 61 2.275984 1 Ce dzz
23 -1.940122 1 Ce px 131 1.418109 2 N px
Vector 49 Occ=0.000000D+00 E= 3.441509D-01
MO Center= 2.1D-01, -3.3D-11, -3.3D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909479 1 Ce fxyy 97 -1.909479 1 Ce fxzz
65 -0.485631 1 Ce fxyy 67 0.485631 1 Ce fxzz
85 -0.285693 1 Ce fxyy 87 0.285693 1 Ce fxzz
75 -0.234843 1 Ce fxyy 77 0.234843 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.441731D-01
MO Center= 2.1D-01, 3.4D-11, 3.3D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.818950 1 Ce fxyz 66 -0.971322 1 Ce fxyz
86 -0.571550 1 Ce fxyz 76 -0.469830 1 Ce fxyz
106 -0.196107 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.556553D-01
MO Center= 1.0D-01, 6.2D-14, 7.6D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.710944 1 Ce fyyz 100 -1.714309 1 Ce fyzz
98 0.571256 1 Ce fyyy 101 -0.570135 1 Ce fzzz
69 -0.413542 1 Ce fyyz 70 0.414356 1 Ce fyzz
89 -0.240081 1 Ce fyyz 90 0.240553 1 Ce fyzz
79 -0.196644 1 Ce fyyz 80 0.197031 1 Ce fyzz
Vector 52 Occ=0.000000D+00 E= 3.556553D-01
MO Center= 1.0D-01, 3.4D-12, 3.4D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.714309 1 Ce fyyz 100 1.710944 1 Ce fyzz
98 -0.570135 1 Ce fyyy 101 -0.571256 1 Ce fzzz
69 -0.414356 1 Ce fyyz 70 -0.413542 1 Ce fyzz
89 -0.240553 1 Ce fyyz 90 -0.240081 1 Ce fyzz
79 -0.197031 1 Ce fyyz 80 -0.196644 1 Ce fyzz
Vector 53 Occ=0.000000D+00 E= 4.957469D-01
MO Center= -1.4D-01, 4.6D-09, 4.6D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.138929 1 Ce s 126 6.468784 2 N s
56 -6.048118 1 Ce dxx 59 -3.964388 1 Ce dyy
61 -3.964388 1 Ce dzz 92 -3.389994 1 Ce fxxx
127 -2.816748 2 N px 8 -1.997064 1 Ce s
10 -1.934801 1 Ce s 50 -1.758963 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.037757D-01
MO Center= 1.7D-01, -2.3D-09, -2.3D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.115713 1 Ce fxxy 94 2.116459 1 Ce fxxz
27 1.277001 1 Ce py 28 1.277451 1 Ce pz
57 1.109947 1 Ce dxy 58 1.110339 1 Ce dxz
98 -0.948145 1 Ce fyyy 99 -0.948358 1 Ce fyyz
100 -0.948023 1 Ce fyzz 101 -0.948480 1 Ce fzzz
Vector 55 Occ=0.000000D+00 E= 5.037757D-01
MO Center= 1.7D-01, 2.2D-12, 2.9D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.116459 1 Ce fxxy 94 -2.115713 1 Ce fxxz
27 1.277451 1 Ce py 28 -1.277001 1 Ce pz
57 1.110339 1 Ce dxy 58 -1.109947 1 Ce dxz
98 -0.948480 1 Ce fyyy 99 0.948023 1 Ce fyyz
100 -0.948358 1 Ce fyzz 101 0.948145 1 Ce fzzz
Vector 56 Occ=0.000000D+00 E= 5.450150D-01
MO Center= 3.2D-01, -2.4D-09, -2.4D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 12.483812 1 Ce py 28 12.540359 1 Ce pz
93 -6.634632 1 Ce fxxy 94 -6.664684 1 Ce fxxz
98 -6.564317 1 Ce fyyy 99 -6.594030 1 Ce fyyz
100 -6.564297 1 Ce fyzz 101 -6.594050 1 Ce fzzz
24 -1.606542 1 Ce py 25 -1.613819 1 Ce pz
Vector 57 Occ=0.000000D+00 E= 5.450150D-01
MO Center= 3.2D-01, -1.8D-12, 7.4D-12, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 12.540359 1 Ce py 28 -12.483812 1 Ce pz
93 -6.664684 1 Ce fxxy 94 6.634632 1 Ce fxxz
98 -6.594050 1 Ce fyyy 99 6.564297 1 Ce fyyz
100 -6.594030 1 Ce fyzz 101 6.564317 1 Ce fzzz
24 -1.613819 1 Ce py 25 1.606542 1 Ce pz
Vector 58 Occ=0.000000D+00 E= 5.730472D-01
MO Center= 1.6D+00, 3.5D-11, 4.0D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.168326 2 N s 130 -6.105794 2 N s
9 5.411459 1 Ce s 122 -3.977852 2 N s
26 2.239656 1 Ce px 140 -2.142724 2 N dxx
143 -1.979238 2 N dyy 145 -1.979238 2 N dzz
95 -1.681675 1 Ce fxyy 97 -1.681675 1 Ce fxzz
Vector 59 Occ=0.000000D+00 E= 6.507300D-01
MO Center= 1.5D+00, -9.5D-12, -9.7D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.849598 1 Ce px 95 -7.314717 1 Ce fxyy
97 -7.314717 1 Ce fxzz 92 -6.884138 1 Ce fxxx
23 -5.594962 1 Ce px 126 4.134552 2 N s
127 -3.725813 2 N px 130 -2.356773 2 N s
131 1.916538 2 N px 9 1.773352 1 Ce s
Vector 60 Occ=0.000000D+00 E= 6.588045D-01
MO Center= 1.7D+00, -1.5D-10, -1.5D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.114299 1 Ce py 28 3.117797 1 Ce pz
128 -1.612016 2 N py 129 -1.613827 2 N pz
98 -1.591542 1 Ce fyyy 99 -1.593322 1 Ce fyyz
100 -1.591534 1 Ce fyzz 101 -1.593330 1 Ce fzzz
103 0.885340 1 Ce gxxxy 104 0.886335 1 Ce gxxxz
Vector 61 Occ=0.000000D+00 E= 6.588045D-01
MO Center= 1.7D+00, -1.4D-12, -5.1D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.117797 1 Ce py 28 -3.114299 1 Ce pz
128 -1.613827 2 N py 129 1.612016 2 N pz
98 -1.593330 1 Ce fyyy 99 1.591534 1 Ce fyyz
100 -1.593322 1 Ce fyzz 101 1.591542 1 Ce fzzz
103 0.886335 1 Ce gxxxy 104 -0.885340 1 Ce gxxxz
Vector 62 Occ=0.000000D+00 E= 7.869350D-01
MO Center= 6.9D-01, -3.9D-10, -3.9D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 41.547741 1 Ce px 95 -17.184588 1 Ce fxyy
97 -17.184588 1 Ce fxzz 92 -14.753202 1 Ce fxxx
130 -13.147724 2 N s 126 -10.367818 2 N s
23 -9.593956 1 Ce px 56 7.170582 1 Ce dxx
131 4.036732 2 N px 9 3.973217 1 Ce s
Vector 63 Occ=0.000000D+00 E= 8.780384D-01
MO Center= -2.8D-02, 2.0D-11, 2.0D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.995187 2 N s 92 -4.808922 1 Ce fxxx
26 2.242302 1 Ce px 56 -2.086607 1 Ce dxx
105 -1.883549 1 Ce gxxyy 107 -1.883549 1 Ce gxxzz
95 -1.847357 1 Ce fxyy 97 -1.847357 1 Ce fxzz
127 -1.854000 2 N px 50 -1.527945 1 Ce dxx
Vector 64 Occ=0.000000D+00 E= 8.961742D-01
MO Center= 9.5D-01, -1.5D-11, -1.5D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.745916 1 Ce gxxyz 96 -1.299922 1 Ce fxyz
144 1.261567 2 N dyz 54 -0.520745 1 Ce dyz
60 -0.273361 1 Ce dyz 113 -0.211122 1 Ce gyyyz
115 -0.211122 1 Ce gyzzz
Vector 65 Occ=0.000000D+00 E= 8.961742D-01
MO Center= 9.5D-01, -7.4D-12, -8.3D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.872963 1 Ce gxxyy 107 -1.872963 1 Ce gxxzz
95 -0.649951 1 Ce fxyy 97 0.649951 1 Ce fxzz
143 0.630785 2 N dyy 145 -0.630785 2 N dzz
53 -0.260388 1 Ce dyy 55 0.260388 1 Ce dzz
Vector 66 Occ=0.000000D+00 E= 1.109035D+00
MO Center= 1.2D-01, -2.6D-11, -2.5D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Ce gyyyz 115 -2.958040 1 Ce gyzzz
Vector 67 Occ=0.000000D+00 E= 1.109043D+00
MO Center= 1.2D-01, -3.4D-11, -3.3D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.364211 1 Ce gyyzz 112 -0.775917 1 Ce gyyyy
116 -0.775917 1 Ce gzzzz 8 -0.328734 1 Ce s
7 -0.171957 1 Ce s 50 0.152613 1 Ce dxx
Vector 68 Occ=0.000000D+00 E= 1.112258D+00
MO Center= 1.5D-01, -6.1D-11, -6.2D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.584375 1 Ce gxyyz 110 -4.279656 1 Ce gxyzz
111 -1.528154 1 Ce gxzzz 108 1.426579 1 Ce gxyyy
Vector 69 Occ=0.000000D+00 E= 1.112258D+00
MO Center= 1.5D-01, -5.4D-11, -5.5D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.584375 1 Ce gxyzz 109 4.279656 1 Ce gxyyz
108 -1.528154 1 Ce gxyyy 111 -1.426579 1 Ce gxzzz
Vector 70 Occ=0.000000D+00 E= 1.163279D+00
MO Center= 1.2D-01, -3.0D-11, -3.0D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 6.516808 1 Ce dyz 113 -5.634920 1 Ce gyyyz
115 -5.634920 1 Ce gyzzz 106 -4.300961 1 Ce gxxyz
60 1.392562 1 Ce dyz 48 -0.994804 1 Ce dyz
36 -0.570459 1 Ce dyz 42 0.182129 1 Ce dyz
Vector 71 Occ=0.000000D+00 E= 1.163281D+00
MO Center= 1.2D-01, -5.3D-11, -5.3D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.258396 1 Ce dyy 55 -3.258396 1 Ce dzz
112 -2.817453 1 Ce gyyyy 116 2.817453 1 Ce gzzzz
105 -2.150485 1 Ce gxxyy 107 2.150485 1 Ce gxxzz
59 0.696277 1 Ce dyy 61 -0.696277 1 Ce dzz
47 -0.497396 1 Ce dyy 49 0.497396 1 Ce dzz
Vector 72 Occ=0.000000D+00 E= 1.221944D+00
MO Center= 4.2D-01, 1.4D-11, 1.3D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.786722 1 Ce gxyyy 109 3.787198 1 Ce gxyyz
110 3.786754 1 Ce gxyzz 111 3.787166 1 Ce gxzzz
51 -2.834451 1 Ce dxy 52 -2.834783 1 Ce dxz
103 1.194806 1 Ce gxxxy 104 1.194947 1 Ce gxxxz
27 -1.065904 1 Ce py 28 -1.066029 1 Ce pz
Vector 73 Occ=0.000000D+00 E= 1.221944D+00
MO Center= 4.2D-01, -1.7D-11, -1.7D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.787166 1 Ce gxyyy 109 -3.786754 1 Ce gxyyz
110 3.787198 1 Ce gxyzz 111 -3.786722 1 Ce gxzzz
51 -2.834783 1 Ce dxy 52 2.834451 1 Ce dxz
103 1.194946 1 Ce gxxxy 104 -1.194806 1 Ce gxxxz
27 -1.066029 1 Ce py 28 1.065904 1 Ce pz
Vector 74 Occ=0.000000D+00 E= 1.242911D+00
MO Center= 6.9D-01, -1.4D-11, -1.5D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.565558 1 Ce dxy 52 3.565493 1 Ce dxz
103 -3.178931 1 Ce gxxxy 104 -3.178873 1 Ce gxxxz
108 -2.319549 1 Ce gxyyy 109 -2.319505 1 Ce gxyyz
110 -2.319548 1 Ce gxyzz 111 -2.319507 1 Ce gxzzz
57 1.203859 1 Ce dxy 58 1.203837 1 Ce dxz
Vector 75 Occ=0.000000D+00 E= 1.242911D+00
MO Center= 6.9D-01, -2.8D-11, -2.8D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.565493 1 Ce dxy 52 -3.565558 1 Ce dxz
103 -3.178873 1 Ce gxxxy 104 3.178931 1 Ce gxxxz
108 -2.319507 1 Ce gxyyy 109 2.319548 1 Ce gxyyz
110 -2.319505 1 Ce gxyzz 111 2.319549 1 Ce gxzzz
57 1.203837 1 Ce dxy 58 -1.203859 1 Ce dxz
Vector 76 Occ=0.000000D+00 E= 1.309844D+00
MO Center= 3.5D-01, -4.4D-11, -4.5D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.711227 2 N s 105 -3.886452 1 Ce gxxyy
107 -3.886452 1 Ce gxxzz 9 3.184871 1 Ce s
114 2.942614 1 Ce gyyzz 23 -2.130083 1 Ce px
53 -2.068900 1 Ce dyy 55 -2.068900 1 Ce dzz
26 -1.964871 1 Ce px 50 1.925196 1 Ce dxx
Vector 77 Occ=0.000000D+00 E= 1.397754D+00
MO Center= 8.5D-01, -1.6D-11, -1.7D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.729544 1 Ce gxxyy 107 -3.729544 1 Ce gxxzz
143 -0.838867 2 N dyy 145 0.838867 2 N dzz
95 0.791678 1 Ce fxyy 97 -0.791678 1 Ce fxzz
53 -0.509326 1 Ce dyy 55 0.509326 1 Ce dzz
Vector 78 Occ=0.000000D+00 E= 1.397755D+00
MO Center= 8.5D-01, -2.1D-11, -2.1D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.459103 1 Ce gxxyz 144 -1.677736 2 N dyz
96 1.583392 1 Ce fxyz 54 -1.018676 1 Ce dyz
48 0.181444 1 Ce dyz
Vector 79 Occ=0.000000D+00 E= 1.547446D+00
MO Center= 5.5D-01, 3.7D-10, 3.7D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.439537 2 N s 127 -5.803175 2 N px
9 4.954663 1 Ce s 56 -4.822378 1 Ce dxx
92 -4.630717 1 Ce fxxx 102 -4.183485 1 Ce gxxxx
26 -3.555434 1 Ce px 23 -2.394412 1 Ce px
53 -2.402535 1 Ce dyy 55 -2.402535 1 Ce dzz
Vector 80 Occ=0.000000D+00 E= 1.611741D+00
MO Center= 1.2D-01, 3.0D-10, 3.0D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.715705 1 Ce py 28 10.732885 1 Ce pz
93 -8.033359 1 Ce fxxy 94 -8.046238 1 Ce fxxz
98 -6.639241 1 Ce fyyy 99 -6.649858 1 Ce fyyz
100 -6.639214 1 Ce fyzz 101 -6.649885 1 Ce fzzz
24 6.539472 1 Ce py 25 6.549957 1 Ce pz
Vector 81 Occ=0.000000D+00 E= 1.611741D+00
MO Center= 1.2D-01, 3.8D-12, 3.0D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.732885 1 Ce py 28 -10.715705 1 Ce pz
93 -8.046238 1 Ce fxxy 94 8.033359 1 Ce fxxz
98 -6.649885 1 Ce fyyy 99 6.639214 1 Ce fyyz
100 -6.649858 1 Ce fyzz 101 6.639241 1 Ce fzzz
24 6.549957 1 Ce py 25 -6.539472 1 Ce pz
Vector 82 Occ=0.000000D+00 E= 1.687224D+00
MO Center= 3.7D-01, -3.0D-10, -3.0D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 4.701969 1 Ce py 28 4.702817 1 Ce pz
103 4.306227 1 Ce gxxxy 104 4.307003 1 Ce gxxxz
98 -3.273673 1 Ce fyyy 99 -3.274429 1 Ce fyyz
100 -3.273839 1 Ce fyzz 101 -3.274264 1 Ce fzzz
24 3.240758 1 Ce py 25 3.241343 1 Ce pz
Vector 83 Occ=0.000000D+00 E= 1.687224D+00
MO Center= 3.7D-01, -3.3D-11, -3.3D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 4.702817 1 Ce py 28 -4.701969 1 Ce pz
103 4.307003 1 Ce gxxxy 104 -4.306227 1 Ce gxxxz
98 -3.274264 1 Ce fyyy 99 3.273839 1 Ce fyyz
100 -3.274429 1 Ce fyzz 101 3.273673 1 Ce fzzz
24 3.241343 1 Ce py 25 -3.240758 1 Ce pz
Vector 84 Occ=0.000000D+00 E= 1.795395D+00
MO Center= 1.3D-01, 3.2D-11, 3.3D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.160475 1 Ce fyyz 90 -2.160858 1 Ce fyzz
99 -1.061619 1 Ce fyyz 100 1.061808 1 Ce fyzz
69 -0.730940 1 Ce fyyz 70 0.731070 1 Ce fyzz
88 0.720029 1 Ce fyyy 91 -0.719902 1 Ce fzzz
79 -0.623962 1 Ce fyyz 80 0.624072 1 Ce fyzz
Vector 85 Occ=0.000000D+00 E= 1.795395D+00
MO Center= 1.3D-01, 2.0D-11, 2.1D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.160858 1 Ce fyyz 90 2.160475 1 Ce fyzz
99 -1.061808 1 Ce fyyz 100 -1.061619 1 Ce fyzz
69 -0.731070 1 Ce fyyz 70 -0.730940 1 Ce fyzz
88 -0.719902 1 Ce fyyy 91 -0.720029 1 Ce fzzz
79 -0.624072 1 Ce fyyz 80 -0.623962 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.796441D+00
MO Center= 8.2D-01, -9.6D-11, -9.6D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 26.842957 1 Ce px 95 -15.000514 1 Ce fxyy
97 -15.000514 1 Ce fxzz 92 -11.361065 1 Ce fxxx
130 -7.293515 2 N s 82 -6.092768 1 Ce fxxx
85 -4.910560 1 Ce fxyy 87 -4.910560 1 Ce fxzz
23 4.274983 1 Ce px 9 2.975682 1 Ce s
Vector 87 Occ=0.000000D+00 E= 1.808968D+00
MO Center= 1.2D-01, 6.1D-11, 5.9D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.502128 1 Ce fxyy 87 -2.502128 1 Ce fxzz
95 -1.293488 1 Ce fxyy 97 1.293488 1 Ce fxzz
65 -0.841721 1 Ce fxyy 67 0.841721 1 Ce fxzz
75 -0.724783 1 Ce fxyy 77 0.724783 1 Ce fxzz
105 -0.180886 1 Ce gxxyy 107 0.180886 1 Ce gxxzz
Vector 88 Occ=0.000000D+00 E= 1.809033D+00
MO Center= 1.2D-01, -7.4D-11, -7.3D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.004306 1 Ce fxyz 96 -2.586915 1 Ce fxyz
66 -1.683433 1 Ce fxyz 76 -1.449806 1 Ce fxyz
106 -0.361690 1 Ce gxxyz
Vector 89 Occ=0.000000D+00 E= 1.840855D+00
MO Center= 7.6D-01, 2.9D-11, 2.9D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 26.539408 1 Ce px 92 -13.187564 1 Ce fxxx
95 -12.183040 1 Ce fxyy 97 -12.183040 1 Ce fxzz
126 -10.779938 2 N s 130 -4.828060 2 N s
50 4.684636 1 Ce dxx 85 -4.273750 1 Ce fxyy
87 -4.273750 1 Ce fxzz 82 -4.142219 1 Ce fxxx
Vector 90 Occ=0.000000D+00 E= 2.044578D+00
MO Center= 8.6D-01, 2.4D-09, 2.4D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.093649 1 Ce gxxxy 104 3.094013 1 Ce gxxxz
141 1.734803 2 N dxy 142 1.735007 2 N dxz
83 1.516704 1 Ce fxxy 84 1.516883 1 Ce fxxz
24 1.221763 1 Ce py 25 1.221906 1 Ce pz
128 -1.023485 2 N py 129 -1.023605 2 N pz
Vector 91 Occ=0.000000D+00 E= 2.044578D+00
MO Center= 8.6D-01, -2.9D-12, -1.7D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.094013 1 Ce gxxxy 104 -3.093649 1 Ce gxxxz
141 1.735007 2 N dxy 142 -1.734803 2 N dxz
83 1.516883 1 Ce fxxy 84 -1.516704 1 Ce fxxz
24 1.221906 1 Ce py 25 -1.221763 1 Ce pz
128 -1.023605 2 N py 129 1.023485 2 N pz
Vector 92 Occ=0.000000D+00 E= 2.056416D+00
MO Center= 1.7D+00, -1.9D-09, -1.9D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.961223 2 N s 140 -3.245401 2 N dxx
9 2.517499 1 Ce s 130 -2.247494 2 N s
143 -1.924916 2 N dyy 145 -1.924916 2 N dzz
50 1.881432 1 Ce dxx 26 -1.790649 1 Ce px
114 1.481990 1 Ce gyyzz 95 1.405244 1 Ce fxyy
Vector 93 Occ=0.000000D+00 E= 2.304086D+00
MO Center= 4.6D-01, 9.5D-11, 9.5D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.113606 1 Ce px 85 -4.023755 1 Ce fxyy
87 -4.023755 1 Ce fxzz 105 -2.806597 1 Ce gxxyy
107 -2.806597 1 Ce gxxzz 8 2.582985 1 Ce s
114 -2.443409 1 Ce gyyzz 9 -1.989354 1 Ce s
26 1.825822 1 Ce px 92 -1.816207 1 Ce fxxx
Vector 94 Occ=0.000000D+00 E= 2.444269D+00
MO Center= 3.1D-01, 2.5D-10, 2.5D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.545896 1 Ce px 126 -9.935075 2 N s
102 5.890816 1 Ce gxxxx 95 -5.506660 1 Ce fxyy
97 -5.506660 1 Ce fxzz 127 3.881151 2 N px
23 3.801777 1 Ce px 130 -3.606127 2 N s
105 3.449909 1 Ce gxxyy 107 3.449909 1 Ce gxxzz
Vector 95 Occ=0.000000D+00 E= 3.600102D+00
MO Center= 1.3D-01, 7.8D-11, 7.4D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.483812 1 Ce dyz 106 -7.520738 1 Ce gxxyz
113 -7.439649 1 Ce gyyyz 115 -7.439649 1 Ce gyzzz
48 -6.568647 1 Ce dyz 42 1.755844 1 Ce dyz
60 0.795168 1 Ce dyz 36 0.611848 1 Ce dyz
Vector 96 Occ=0.000000D+00 E= 3.600110D+00
MO Center= 1.3D-01, -2.9D-11, -2.7D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.241903 1 Ce dyy 55 -6.241903 1 Ce dzz
105 -3.760365 1 Ce gxxyy 107 3.760365 1 Ce gxxzz
112 -3.719825 1 Ce gyyyy 116 3.719825 1 Ce gzzzz
47 -3.284319 1 Ce dyy 49 3.284319 1 Ce dzz
41 0.877917 1 Ce dyy 43 -0.877917 1 Ce dzz
Vector 97 Occ=0.000000D+00 E= 3.653606D+00
MO Center= 2.4D-01, -5.5D-10, -5.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.958077 1 Ce dxy 52 8.956085 1 Ce dxz
103 -5.827356 1 Ce gxxxy 104 -5.826061 1 Ce gxxxz
108 -5.332349 1 Ce gxyyy 109 -5.331164 1 Ce gxyyz
110 -5.332349 1 Ce gxyzz 111 -5.331164 1 Ce gxzzz
45 -4.629046 1 Ce dxy 46 -4.628017 1 Ce dxz
Vector 98 Occ=0.000000D+00 E= 3.653606D+00
MO Center= 2.4D-01, 2.8D-11, 2.8D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.956085 1 Ce dxy 52 -8.958077 1 Ce dxz
103 -5.826061 1 Ce gxxxy 104 5.827356 1 Ce gxxxz
108 -5.331164 1 Ce gxyyy 109 5.332349 1 Ce gxyyz
110 -5.331164 1 Ce gxyzz 111 5.332349 1 Ce gxzzz
45 -4.628017 1 Ce dxy 46 4.629046 1 Ce dxz
Vector 99 Occ=0.000000D+00 E= 3.684674D+00
MO Center= 6.5D-01, 4.2D-10, 4.2D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 15.821171 1 Ce px 23 13.166407 1 Ce px
82 -11.658031 1 Ce fxxx 85 -11.293895 1 Ce fxyy
87 -11.293895 1 Ce fxzz 95 -9.353921 1 Ce fxyy
97 -9.353921 1 Ce fxzz 92 -8.269484 1 Ce fxxx
20 6.649576 1 Ce px 50 -4.302396 1 Ce dxx
Vector 100 Occ=0.000000D+00 E= 3.716061D+00
MO Center= 8.4D-02, -7.7D-10, -7.7D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.546608 1 Ce py 25 13.557631 1 Ce pz
89 -10.000204 1 Ce fyyz 91 -10.000206 1 Ce fzzz
83 -9.944484 1 Ce fxxy 84 -9.952576 1 Ce fxxz
88 -9.992075 1 Ce fyyy 90 -9.992074 1 Ce fyzz
27 8.415933 1 Ce py 28 8.422781 1 Ce pz
Vector 101 Occ=0.000000D+00 E= 3.716061D+00
MO Center= 8.4D-02, -3.5D-11, -3.0D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.557631 1 Ce py 25 -13.546608 1 Ce pz
83 -9.952576 1 Ce fxxy 88 -10.000206 1 Ce fyyy
90 -10.000204 1 Ce fyzz 84 9.944484 1 Ce fxxz
89 9.992074 1 Ce fyyz 91 9.992075 1 Ce fzzz
27 8.422781 1 Ce py 28 -8.415933 1 Ce pz
Vector 102 Occ=0.000000D+00 E= 3.890445D+00
MO Center= 1.6D+00, -3.1D-12, -3.2D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.236031 2 N py 125 1.236599 2 N pz
93 -1.053598 1 Ce fxxy 94 -1.054082 1 Ce fxxz
51 -1.035785 1 Ce dxy 52 -1.036261 1 Ce dxz
108 0.952363 1 Ce gxyyy 109 0.952800 1 Ce gxyyz
110 0.952363 1 Ce gxyzz 111 0.952800 1 Ce gxzzz
Vector 103 Occ=0.000000D+00 E= 3.890445D+00
MO Center= 1.6D+00, -7.0D-14, -5.5D-14, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.236599 2 N py 125 -1.236031 2 N pz
93 -1.054082 1 Ce fxxy 94 1.053598 1 Ce fxxz
51 -1.036261 1 Ce dxy 52 1.035785 1 Ce dxz
108 0.952800 1 Ce gxyyy 109 -0.952363 1 Ce gxyyz
110 0.952800 1 Ce gxyzz 111 -0.952363 1 Ce gxzzz
Vector 104 Occ=0.000000D+00 E= 3.965974D+00
MO Center= -2.0D-01, -4.9D-12, -5.0D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.758732 1 Ce px 23 11.031127 1 Ce px
92 -10.738672 1 Ce fxxx 95 -10.046818 1 Ce fxyy
97 -10.046818 1 Ce fxzz 85 -9.840057 1 Ce fxyy
87 -9.840057 1 Ce fxzz 82 -9.292880 1 Ce fxxx
50 7.909674 1 Ce dxx 102 -5.125222 1 Ce gxxxx
Vector 105 Occ=0.000000D+00 E= 4.717103D+00
MO Center= 1.8D+00, -4.1D-13, -3.9D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.977708 2 N dyz 144 -1.131238 2 N dyz
106 0.929618 1 Ce gxxyz 96 0.617894 1 Ce fxyz
54 -0.257890 1 Ce dyz
Vector 106 Occ=0.000000D+00 E= 4.717103D+00
MO Center= 1.8D+00, -2.0D-13, -2.7D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.988854 2 N dyy 139 -0.988854 2 N dzz
143 -0.565619 2 N dyy 145 0.565619 2 N dzz
105 0.464809 1 Ce gxxyy 107 -0.464809 1 Ce gxxzz
95 0.308942 1 Ce fxyy 97 -0.308942 1 Ce fxzz
Vector 107 Occ=0.000000D+00 E= 4.872539D+00
MO Center= 1.6D+00, -1.3D-13, -1.6D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.849762 1 Ce px 23 5.505654 1 Ce px
126 -4.184035 2 N s 95 -3.143995 1 Ce fxyy
97 -3.143995 1 Ce fxzz 123 3.149578 2 N px
20 -2.897089 1 Ce px 50 2.683787 1 Ce dxx
127 2.630193 2 N px 140 -2.342820 2 N dxx
Vector 108 Occ=0.000000D+00 E= 4.974773D+00
MO Center= 1.7D+00, 7.2D-12, 7.1D-12, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.120923 1 Ce gxxxy 104 2.120554 1 Ce gxxxz
51 -1.707748 1 Ce dxy 52 -1.707451 1 Ce dxz
141 1.448089 2 N dxy 142 1.447837 2 N dxz
135 -1.436813 2 N dxy 136 -1.436563 2 N dxz
93 1.291132 1 Ce fxxy 94 1.290907 1 Ce fxxz
Vector 109 Occ=0.000000D+00 E= 4.974773D+00
MO Center= 1.7D+00, -1.2D-13, -1.3D-13, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.120554 1 Ce gxxxy 104 -2.120923 1 Ce gxxxz
51 -1.707451 1 Ce dxy 52 1.707748 1 Ce dxz
141 1.447837 2 N dxy 142 -1.448089 2 N dxz
135 -1.436563 2 N dxy 136 1.436813 2 N dxz
93 1.290907 1 Ce fxxy 94 -1.291132 1 Ce fxxz
Vector 110 Occ=0.000000D+00 E= 5.383514D+00
MO Center= 1.4D+00, 9.8D-12, 9.7D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.201199 2 N s 26 -5.362032 1 Ce px
23 -5.001931 1 Ce px 85 3.456262 1 Ce fxyy
87 3.456262 1 Ce fxzz 82 3.263640 1 Ce fxxx
127 -2.471135 2 N px 95 2.190508 1 Ce fxyy
97 2.190508 1 Ce fxzz 102 -2.067307 1 Ce gxxxx
Vector 111 Occ=0.000000D+00 E= 6.154753D+00
MO Center= 1.3D-01, -1.3D-11, -1.3D-11, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.540524 1 Ce fyyz 80 -2.545951 1 Ce fyzz
69 -1.628943 1 Ce fyyz 70 1.632423 1 Ce fyzz
89 -1.586593 1 Ce fyyz 90 1.589983 1 Ce fyzz
78 0.848156 1 Ce fyyy 81 -0.846348 1 Ce fzzz
68 -0.543822 1 Ce fyyy 71 0.542663 1 Ce fzzz
Vector 112 Occ=0.000000D+00 E= 6.154753D+00
MO Center= 1.3D-01, -7.9D-12, -7.7D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.545951 1 Ce fyyz 80 2.540524 1 Ce fyzz
69 -1.632423 1 Ce fyyz 70 -1.628943 1 Ce fyzz
89 -1.589983 1 Ce fyyz 90 -1.586593 1 Ce fyzz
78 -0.846348 1 Ce fyyy 81 -0.848156 1 Ce fzzz
68 0.542663 1 Ce fyyy 71 0.543822 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 6.173708D+00
MO Center= 1.3D-01, 9.4D-12, 9.5D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.935600 1 Ce fxyy 77 -2.935600 1 Ce fxzz
65 -1.882609 1 Ce fxyy 67 1.882609 1 Ce fxzz
85 -1.835858 1 Ce fxyy 87 1.835858 1 Ce fxzz
95 0.590420 1 Ce fxyy 97 -0.590420 1 Ce fxzz
Vector 114 Occ=0.000000D+00 E= 6.173980D+00
MO Center= 1.3D-01, -3.1D-12, -3.2D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.871116 1 Ce fxyz 66 -3.765333 1 Ce fxyz
86 -3.671604 1 Ce fxyz 96 1.180798 1 Ce fxyz
Vector 115 Occ=0.000000D+00 E= 6.305031D+00
MO Center= 1.6D-01, -1.3D-11, -1.3D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.653544 1 Ce fxxy 74 2.653647 1 Ce fxxz
83 -1.770905 1 Ce fxxy 84 -1.770974 1 Ce fxxz
63 -1.668300 1 Ce fxxy 64 -1.668365 1 Ce fxxz
78 -0.681907 1 Ce fyyy 79 -0.679976 1 Ce fyyz
80 -0.679950 1 Ce fyzz 81 -0.681934 1 Ce fzzz
Vector 116 Occ=0.000000D+00 E= 6.305031D+00
MO Center= 1.6D-01, -3.0D-13, 1.3D-13, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.653647 1 Ce fxxy 74 -2.653544 1 Ce fxxz
83 -1.770974 1 Ce fxxy 84 1.770905 1 Ce fxxz
63 -1.668365 1 Ce fxxy 64 1.668300 1 Ce fxxz
78 -0.681934 1 Ce fyyy 79 0.679950 1 Ce fyyz
80 -0.679976 1 Ce fyzz 81 0.681907 1 Ce fzzz
Vector 117 Occ=0.000000D+00 E= 6.861870D+00
MO Center= 3.9D-01, -1.3D-11, -1.3D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.666376 1 Ce px 85 -3.166083 1 Ce fxyy
87 -3.166083 1 Ce fxzz 75 2.370084 1 Ce fxyy
77 2.370084 1 Ce fxzz 50 1.861916 1 Ce dxx
123 1.756106 2 N px 72 -1.609893 1 Ce fxxx
122 -1.583783 2 N s 140 -1.331580 2 N dxx
Vector 118 Occ=0.000000D+00 E= 7.311060D+00
MO Center= 4.2D-02, -2.5D-09, -2.5D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.567451 2 N s 105 4.371250 1 Ce gxxyy
107 4.371250 1 Ce gxxzz 44 3.665149 1 Ce dxx
20 -3.350271 1 Ce px 8 -3.253164 1 Ce s
47 3.094165 1 Ce dyy 49 3.094165 1 Ce dzz
102 3.069814 1 Ce gxxxx 50 -2.801462 1 Ce dxx
Vector 119 Occ=0.000000D+00 E= 7.840839D+00
MO Center= 1.2D-01, 2.1D-09, 2.1D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.077335 1 Ce pz 21 16.444720 1 Ce py
25 12.893198 1 Ce pz 24 12.415580 1 Ce py
84 -11.578636 1 Ce fxxz 89 -11.604130 1 Ce fyyz
91 -11.604139 1 Ce fzzz 83 -11.149716 1 Ce fxxy
88 -11.174274 1 Ce fyyy 90 -11.174265 1 Ce fyzz
Vector 120 Occ=0.000000D+00 E= 7.840839D+00
MO Center= 1.2D-01, 7.1D-11, -9.5D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.077335 1 Ce py 22 -16.444720 1 Ce pz
24 12.893198 1 Ce py 25 -12.415580 1 Ce pz
83 -11.578636 1 Ce fxxy 88 -11.604139 1 Ce fyyy
90 -11.604130 1 Ce fyzz 84 11.149716 1 Ce fxxz
89 11.174265 1 Ce fyyz 91 11.174274 1 Ce fzzz
Vector 121 Occ=0.000000D+00 E= 8.061175D+00
MO Center= 2.5D-01, 8.6D-11, 8.6D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.351539 1 Ce px 23 18.137326 1 Ce px
82 -17.819193 1 Ce fxxx 85 -17.487650 1 Ce fxyy
87 -17.487650 1 Ce fxzz 26 17.260582 1 Ce px
17 -12.933059 1 Ce px 95 -9.850930 1 Ce fxyy
97 -9.850930 1 Ce fxzz 92 -9.122883 1 Ce fxxx
Vector 122 Occ=0.000000D+00 E= 1.027842D+01
MO Center= 1.3D-01, -1.9D-13, 2.5D-13, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.744520 1 Ce dyz 48 -7.416588 1 Ce dyz
42 7.076776 1 Ce dyz 106 -4.891083 1 Ce gxxyz
113 -4.849286 1 Ce gyyyz 115 -4.849286 1 Ce gyzzz
36 -3.491695 1 Ce dyz 60 0.413188 1 Ce dyz
Vector 123 Occ=0.000000D+00 E= 1.027843D+01
MO Center= 1.3D-01, -1.9D-11, -1.9D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.372270 1 Ce dyy 55 -4.372270 1 Ce dzz
47 -3.708299 1 Ce dyy 49 3.708299 1 Ce dzz
41 3.538389 1 Ce dyy 43 -3.538389 1 Ce dzz
105 -2.445547 1 Ce gxxyy 107 2.445547 1 Ce gxxzz
112 -2.424650 1 Ce gyyyy 116 2.424650 1 Ce gzzzz
Vector 124 Occ=0.000000D+00 E= 1.037764D+01
MO Center= 1.3D-01, -1.3D-11, -1.2D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.536157 1 Ce dxy 52 -6.535389 1 Ce dxz
45 -5.409734 1 Ce dxy 46 5.409098 1 Ce dxz
39 5.061198 1 Ce dxy 40 -5.060603 1 Ce dxz
103 -3.883010 1 Ce gxxxy 104 3.882553 1 Ce gxxxz
108 -3.692691 1 Ce gxyyy 109 3.692257 1 Ce gxyyz
Vector 125 Occ=0.000000D+00 E= 1.037764D+01
MO Center= 1.3D-01, -2.9D-11, -2.9D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.535389 1 Ce dxy 52 6.536157 1 Ce dxz
45 -5.409098 1 Ce dxy 46 -5.409734 1 Ce dxz
39 5.060603 1 Ce dxy 40 5.061198 1 Ce dxz
103 -3.882553 1 Ce gxxxy 104 -3.883010 1 Ce gxxxz
108 -3.692257 1 Ce gxyyy 109 -3.692691 1 Ce gxyyz
Vector 126 Occ=0.000000D+00 E= 1.062544D+01
MO Center= 1.4D-01, -4.5D-12, -4.4D-12, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 6.513155 1 Ce dxx 44 -5.399633 1 Ce dxx
102 -4.478475 1 Ce gxxxx 38 4.390732 1 Ce dxx
53 -3.169608 1 Ce dyy 55 -3.169608 1 Ce dzz
114 3.184891 1 Ce gyyzz 105 -2.714080 1 Ce gxxyy
107 -2.714080 1 Ce gxxzz 32 -2.154189 1 Ce dxx
Vector 127 Occ=0.000000D+00 E= 1.266041D+01
MO Center= 1.8D+00, -9.0D-14, -8.2D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.260571 2 N s 126 6.690388 2 N s
134 -3.219192 2 N dxx 137 -3.211103 2 N dyy
139 -3.211103 2 N dzz 26 -2.647216 1 Ce px
143 -2.411219 2 N dyy 145 -2.411219 2 N dzz
140 -2.204682 2 N dxx 118 -1.858406 2 N s
Vector 128 Occ=0.000000D+00 E= 1.675748D+01
MO Center= 1.3D-01, -5.7D-12, 6.0D-12, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.347622 1 Ce py 22 -17.431835 1 Ce pz
73 -11.469791 1 Ce fxxy 74 11.525470 1 Ce fxxz
78 -11.467638 1 Ce fyyy 79 11.523311 1 Ce fyyz
80 -11.467643 1 Ce fyzz 81 11.523307 1 Ce fzzz
24 8.785155 1 Ce py 25 -8.827802 1 Ce pz
Vector 129 Occ=0.000000D+00 E= 1.675748D+01
MO Center= 1.3D-01, 2.6D-09, 2.5D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.431835 1 Ce py 22 17.347622 1 Ce pz
73 -11.525470 1 Ce fxxy 74 -11.469791 1 Ce fxxz
78 -11.523307 1 Ce fyyy 79 -11.467643 1 Ce fyyz
80 -11.523311 1 Ce fyzz 81 -11.467638 1 Ce fzzz
24 8.827802 1 Ce py 25 8.785155 1 Ce pz
Vector 130 Occ=0.000000D+00 E= 1.693953D+01
MO Center= 1.2D-01, 9.8D-13, 9.9D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.742482 1 Ce px 72 -16.652415 1 Ce fxxx
75 -16.694791 1 Ce fxyy 77 -16.694791 1 Ce fxzz
82 -13.690286 1 Ce fxxx 85 -13.633925 1 Ce fxyy
87 -13.633925 1 Ce fxzz 23 12.884348 1 Ce px
26 10.530898 1 Ce px 17 9.322224 1 Ce px
Vector 131 Occ=0.000000D+00 E= 2.458698D+01
MO Center= 1.3D-01, -2.0D-09, -2.0D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.908026 1 Ce s 4 -24.811990 1 Ce s
32 -12.955283 1 Ce dxx 35 -12.890345 1 Ce dyy
37 -12.890345 1 Ce dzz 3 12.341110 1 Ce s
2 -4.688899 1 Ce s 6 4.468824 1 Ce s
7 3.041513 1 Ce s 44 -2.726042 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 4.998876D+01
MO Center= 1.8D+00, -1.0D-13, -9.8D-14, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.932394 2 N s 122 5.679475 2 N s
118 -4.384466 2 N s 117 2.624981 2 N s
137 -2.526777 2 N dyy 139 -2.526777 2 N dzz
134 -2.486124 2 N dxx 143 -2.400603 2 N dyy
145 -2.400603 2 N dzz 26 -2.217236 1 Ce px
Vector 133 Occ=0.000000D+00 E= 6.284257D+01
MO Center= 1.3D-01, 1.1D-13, -6.0D-14, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.253926 1 Ce py 22 -6.253262 1 Ce pz
15 5.498451 1 Ce py 16 -5.497867 1 Ce pz
18 5.430318 1 Ce py 19 -5.429741 1 Ce pz
73 -5.125276 1 Ce fxxy 74 5.124732 1 Ce fxxz
78 -5.124376 1 Ce fyyy 79 5.123832 1 Ce fyyz
Vector 134 Occ=0.000000D+00 E= 6.284257D+01
MO Center= 1.3D-01, 9.9D-11, 9.9D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.253262 1 Ce py 22 6.253926 1 Ce pz
15 5.497867 1 Ce py 16 5.498451 1 Ce pz
18 5.429741 1 Ce py 19 5.430318 1 Ce pz
73 -5.124732 1 Ce fxxy 74 -5.125276 1 Ce fxxz
78 -5.123832 1 Ce fyyy 79 -5.124376 1 Ce fyyz
Vector 135 Occ=0.000000D+00 E= 6.296744D+01
MO Center= 1.2D-01, -6.7D-13, -6.7D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.312833 1 Ce px 14 7.867433 1 Ce px
17 7.530431 1 Ce px 72 -7.442419 1 Ce fxxx
75 -7.455276 1 Ce fxyy 77 -7.455276 1 Ce fxzz
82 -5.023114 1 Ce fxxx 85 -5.003894 1 Ce fxyy
87 -5.003894 1 Ce fxzz 23 4.708639 1 Ce px
Vector 136 Occ=0.000000D+00 E= 8.716123D+01
MO Center= 1.3D-01, -2.8D-10, -2.8D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.436000 1 Ce s 4 -34.246774 1 Ce s
3 24.383063 1 Ce s 32 -13.110082 1 Ce dxx
35 -13.086734 1 Ce dyy 37 -13.086734 1 Ce dzz
2 -11.040171 1 Ce s 6 3.126826 1 Ce s
7 3.013778 1 Ce s 8 -1.617557 1 Ce s
Vector 137 Occ=0.000000D+00 E= 1.345154D+02
MO Center= 1.3D-01, 5.0D-13, 4.9D-13, r^2= 6.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 11.080745 1 Ce s 5 9.733177 1 Ce s
4 -9.398186 1 Ce s 2 -6.710601 1 Ce s
32 -2.955679 1 Ce dxx 35 -2.951821 1 Ce dyy
37 -2.951821 1 Ce dzz 1 1.211184 1 Ce s
8 -0.661684 1 Ce s 7 0.567172 1 Ce s
Vector 138 Occ=0.000000D+00 E= 1.669469D+02
MO Center= 1.2D-01, -8.6D-12, -8.5D-12, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.099184 1 Ce py 16 18.779311 1 Ce pz
63 18.477497 1 Ce fxxy 68 18.477597 1 Ce fyyy
70 18.477597 1 Ce fyzz 64 18.168035 1 Ce fxxz
69 18.168133 1 Ce fyyz 71 18.168133 1 Ce fzzz
18 -15.592276 1 Ce py 19 -15.331137 1 Ce pz
Vector 139 Occ=0.000000D+00 E= 1.669469D+02
MO Center= 1.2D-01, 6.2D-14, -6.5D-14, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -19.099184 1 Ce pz 15 18.779311 1 Ce py
64 -18.477497 1 Ce fxxz 69 -18.477597 1 Ce fyyz
71 -18.477597 1 Ce fzzz 63 18.168035 1 Ce fxxy
68 18.168133 1 Ce fyyy 70 18.168133 1 Ce fyzz
19 15.592276 1 Ce pz 18 -15.331137 1 Ce py
Vector 140 Occ=0.000000D+00 E= 1.670515D+02
MO Center= 1.2D-01, 8.9D-14, 8.6D-14, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.745546 1 Ce px 62 25.919815 1 Ce fxxx
65 25.918026 1 Ce fxyy 67 25.918026 1 Ce fxzz
17 -21.802496 1 Ce px 72 15.509483 1 Ce fxxx
75 15.515383 1 Ce fxyy 77 15.515383 1 Ce fxzz
20 -10.715288 1 Ce px 82 4.327839 1 Ce fxxx
Vector 141 Occ=0.000000D+00 E= 2.551293D+02
MO Center= 1.3D-01, -3.1D-11, -3.1D-11, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.428157 1 Ce s 3 22.946016 1 Ce s
4 -21.927785 1 Ce s 2 -12.558632 1 Ce s
32 -7.365646 1 Ce dxx 35 -7.353815 1 Ce dyy
37 -7.353815 1 Ce dzz 7 1.506700 1 Ce s
8 -1.340003 1 Ce s 50 0.819959 1 Ce dxx
Vector 142 Occ=0.000000D+00 E= 4.643992D+02
MO Center= 1.3D-01, -1.0D-11, -1.0D-11, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.894412 1 Ce s 5 19.167511 1 Ce s
4 -18.354944 1 Ce s 2 -17.944715 1 Ce s
32 -5.776611 1 Ce dxx 35 -5.767494 1 Ce dyy
37 -5.767494 1 Ce dzz 1 1.918337 1 Ce s
8 -1.359160 1 Ce s 7 1.022027 1 Ce s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce 0.236134 0.000000 0.000000 -0.000013 -0.000000 -0.000000
2 N 3.353814 0.000000 0.000000 0.000013 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 1.82 |
----------------------------------------
| WALL | 0.03 | 2.18 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -529.44718706 -4.6D-08 0.00001 0.00001 0.00009 0.00016 698.1
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.64981 0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -529.44718706 -4.6D-08 0.00001 0.00001 0.00009 0.00016 698.1
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.64981 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 0.12495650 0.00000000 0.00000000
2 N 7.0000 1.77476212 0.00000000 0.00000000
Atomic Mass
-----------
Ce 139.905300
N 14.003070
Effective nuclear repulsion energy (a.u.) 130.2250160105
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
37.1724441354 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 1.64981 -0.77140
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 Ce | 3.11768 | 1.64981
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 633.6s wall: 696.8s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.60D-08 1.43D-06 8.05D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -529.4471870616 3.53D-05 7.06D-06 636.3
Total DFT energy = -529.447187061567
One electron energy = -1012.100257314538
Coulomb energy = 443.232281839195
Exchange-Corr. energy = -27.936978488185
Nuclear repulsion energy = 67.357766901962
Numeric. integr. density = 36.000007355066
Total iterative time = 1.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.452178D+01
MO Center= 1.8D+00, 1.5D-14, -1.1D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.558990 2 N s 118 0.459584 2 N s
Vector 2 Occ=2.000000D+00 E=-1.141907D+01
MO Center= 1.3D-01, -3.9D-10, -3.9D-10, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.079689 1 Ce s 4 1.013877 1 Ce s
3 -0.582159 1 Ce s 2 0.207988 1 Ce s
6 -0.204089 1 Ce s
Vector 3 Occ=2.000000D+00 E=-8.365431D+00
MO Center= 1.3D-01, 4.6D-10, 4.6D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.454294 1 Ce py 16 0.454317 1 Ce pz
12 0.225854 1 Ce py 13 0.225865 1 Ce pz
Vector 4 Occ=2.000000D+00 E=-8.365431D+00
MO Center= 1.3D-01, -7.4D-12, -7.7D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.454317 1 Ce py 16 -0.454294 1 Ce pz
12 0.225865 1 Ce py 13 -0.225854 1 Ce pz
Vector 5 Occ=2.000000D+00 E=-8.319845D+00
MO Center= 1.2D-01, -1.1D-11, -1.1D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.640873 1 Ce px 11 0.318850 1 Ce px
Vector 6 Occ=2.000000D+00 E=-4.526425D+00
MO Center= 1.3D-01, -4.0D-13, -4.2D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.980249 1 Ce dyz 42 0.681404 1 Ce dyz
48 0.248061 1 Ce dyz
Vector 7 Occ=2.000000D+00 E=-4.526425D+00
MO Center= 1.3D-01, 1.5D-11, 1.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.490124 1 Ce dyy 37 -0.490124 1 Ce dzz
41 0.340702 1 Ce dyy 43 -0.340702 1 Ce dzz
Vector 8 Occ=2.000000D+00 E=-4.501600D+00
MO Center= 1.2D-01, 1.6D-11, 1.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692473 1 Ce dxy 34 0.692539 1 Ce dxz
39 0.482098 1 Ce dxy 40 0.482144 1 Ce dxz
45 0.175534 1 Ce dxy 46 0.175551 1 Ce dxz
Vector 9 Occ=2.000000D+00 E=-4.501600D+00
MO Center= 1.2D-01, -4.1D-12, -3.5D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692539 1 Ce dxy 34 -0.692473 1 Ce dxz
39 0.482144 1 Ce dxy 40 -0.482098 1 Ce dxz
45 0.175551 1 Ce dxy 46 -0.175534 1 Ce dxz
Vector 10 Occ=2.000000D+00 E=-4.492172D+00
MO Center= 1.2D-01, -3.9D-12, -3.8D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564942 1 Ce dxx 38 0.392625 1 Ce dxx
35 -0.282932 1 Ce dyy 37 -0.282932 1 Ce dzz
41 -0.196352 1 Ce dyy 43 -0.196352 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823340D+00
MO Center= 1.4D-01, 1.8D-10, 1.8D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.745812 1 Ce s 4 -0.549339 1 Ce s
8 -0.342110 1 Ce s 3 0.281907 1 Ce s
47 -0.197668 1 Ce dyy 49 -0.197668 1 Ce dzz
44 -0.185351 1 Ce dxx 50 -0.152054 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.217363D+00
MO Center= 4.9D-01, 2.8D-11, 2.8D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.443429 1 Ce px 20 0.391753 1 Ce px
14 0.328332 1 Ce px 122 0.252027 2 N s
Vector 13 Occ=2.000000D+00 E=-1.106451D+00
MO Center= 1.2D-01, -2.3D-10, -2.3D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421423 1 Ce py 25 0.421486 1 Ce pz
21 0.344288 1 Ce py 22 0.344340 1 Ce pz
15 0.281020 1 Ce py 16 0.281062 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.106451D+00
MO Center= 1.2D-01, -7.8D-12, -1.2D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421486 1 Ce py 25 -0.421423 1 Ce pz
21 0.344340 1 Ce py 22 -0.344288 1 Ce pz
15 0.281062 1 Ce py 16 -0.281020 1 Ce pz
Vector 15 Occ=2.000000D+00 E=-7.500060D-01
MO Center= 1.3D+00, -1.1D-10, -1.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.507768 2 N s 126 0.414470 2 N s
23 -0.372500 1 Ce px 20 -0.246141 1 Ce px
14 -0.201734 1 Ce px 50 0.168642 1 Ce dxx
118 -0.168903 2 N s
Vector 16 Occ=2.000000D+00 E=-4.925844D-01
MO Center= 1.2D+00, 2.7D-10, 2.8D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.383345 1 Ce dxy 52 0.383414 1 Ce dxz
63 0.271220 1 Ce fxxy 64 0.271268 1 Ce fxxz
124 0.234117 2 N py 125 0.234159 2 N pz
83 0.193921 1 Ce fxxy 84 0.193956 1 Ce fxxz
73 0.190081 1 Ce fxxy 74 0.190115 1 Ce fxxz
Vector 17 Occ=2.000000D+00 E=-4.925844D-01
MO Center= 1.2D+00, 4.3D-11, 3.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.383414 1 Ce dxy 52 -0.383345 1 Ce dxz
63 0.271268 1 Ce fxxy 64 -0.271220 1 Ce fxxz
124 0.234159 2 N py 125 -0.234117 2 N pz
83 0.193956 1 Ce fxxy 84 -0.193921 1 Ce fxxz
73 0.190115 1 Ce fxxy 74 -0.190081 1 Ce fxxz
Vector 18 Occ=2.000000D+00 E=-4.567145D-01
MO Center= 1.1D+00, -5.2D-10, -5.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384810 1 Ce fxyy 67 -0.384810 1 Ce fxzz
50 0.372318 1 Ce dxx 123 -0.313511 2 N px
75 -0.264109 1 Ce fxyy 77 -0.264109 1 Ce fxzz
62 0.260147 1 Ce fxxx 127 -0.246017 2 N px
130 -0.229745 2 N s 85 -0.226746 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.907512D-01
MO Center= 1.2D-01, 2.1D-10, 2.1D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.897632 1 Ce fyyz 70 0.897657 1 Ce fyzz
79 0.616858 1 Ce fyyz 80 0.616875 1 Ce fyzz
89 0.513264 1 Ce fyyz 90 0.513278 1 Ce fyzz
68 -0.298499 1 Ce fyyy 71 -0.298491 1 Ce fzzz
99 0.263450 1 Ce fyyz 100 0.263457 1 Ce fyzz
Vector 20 Occ=0.000000D+00 E=-2.907512D-01
MO Center= 1.2D-01, 2.7D-10, 2.7D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.897657 1 Ce fyyz 70 -0.897632 1 Ce fyzz
79 0.616875 1 Ce fyyz 80 -0.616858 1 Ce fyzz
89 0.513278 1 Ce fyyz 90 -0.513264 1 Ce fyzz
68 0.298491 1 Ce fyyy 71 -0.298499 1 Ce fzzz
99 0.263457 1 Ce fyyz 100 -0.263450 1 Ce fyzz
Vector 21 Occ=0.000000D+00 E=-2.855294D-01
MO Center= -1.4D-01, 1.3D-09, 1.3D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.633849 1 Ce fxyy 67 0.633849 1 Ce fxzz
75 0.427326 1 Ce fxyy 77 0.427326 1 Ce fxzz
62 -0.424174 1 Ce fxxx 50 0.375384 1 Ce dxx
85 0.344476 1 Ce fxyy 87 0.344476 1 Ce fxzz
56 0.327338 1 Ce dxx 72 -0.294223 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.834030D-01
MO Center= -4.3D-02, 5.0D-10, 4.1D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.930077 1 Ce fxyy 67 -0.930077 1 Ce fxzz
75 0.639844 1 Ce fxyy 77 -0.639844 1 Ce fxzz
85 0.541099 1 Ce fxyy 87 -0.541099 1 Ce fxzz
95 0.316545 1 Ce fxyy 97 -0.316545 1 Ce fxzz
53 -0.229815 1 Ce dyy 55 0.229815 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.833226D-01
MO Center= -4.3D-02, -9.9D-10, -8.9D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859138 1 Ce fxyz 76 1.279182 1 Ce fxyz
86 1.081804 1 Ce fxyz 96 0.633152 1 Ce fxyz
54 -0.460482 1 Ce dyz 60 -0.335823 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.795654D-01
MO Center= -1.3D-01, -1.9D-09, -1.8D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.791264 1 Ce fxxy 64 0.791338 1 Ce fxxz
73 0.542237 1 Ce fxxy 74 0.542288 1 Ce fxxz
83 0.467057 1 Ce fxxy 84 0.467101 1 Ce fxxz
51 -0.369914 1 Ce dxy 52 -0.369949 1 Ce dxz
57 -0.312031 1 Ce dxy 58 -0.312060 1 Ce dxz
Vector 25 Occ=0.000000D+00 E=-2.795654D-01
MO Center= -1.3D-01, -1.6D-10, -2.3D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.791338 1 Ce fxxy 64 -0.791264 1 Ce fxxz
73 0.542288 1 Ce fxxy 74 -0.542237 1 Ce fxxz
83 0.467101 1 Ce fxxy 84 -0.467057 1 Ce fxxz
51 -0.369949 1 Ce dxy 52 0.369914 1 Ce dxz
57 -0.312060 1 Ce dxy 58 0.312031 1 Ce dxz
Vector 26 Occ=0.000000D+00 E=-2.555699D-01
MO Center= -6.1D-01, 4.3D-09, 4.3D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.767844 1 Ce s 26 -0.545947 1 Ce px
23 0.255517 1 Ce px 5 0.233150 1 Ce s
8 -0.192600 1 Ce s 95 0.191849 1 Ce fxyy
97 0.191849 1 Ce fxzz 92 0.175350 1 Ce fxxx
4 -0.173620 1 Ce s 130 -0.166518 2 N s
Vector 27 Occ=0.000000D+00 E=-2.415150D-01
MO Center= 2.6D-01, -2.8D-10, -2.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.468421 1 Ce dyy 55 -0.468421 1 Ce dzz
65 0.439380 1 Ce fxyy 67 -0.439380 1 Ce fxzz
59 0.419111 1 Ce dyy 61 -0.419111 1 Ce dzz
75 0.303254 1 Ce fxyy 77 -0.303254 1 Ce fxzz
85 0.240980 1 Ce fxyy 87 -0.240980 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.414969D-01
MO Center= 2.6D-01, 1.1D-10, 1.0D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.936407 1 Ce dyz 66 0.880370 1 Ce fxyz
60 0.837918 1 Ce dyz 76 0.607705 1 Ce fxyz
86 0.482977 1 Ce fxyz 36 -0.267920 1 Ce dyz
48 0.195631 1 Ce dyz 42 -0.174597 1 Ce dyz
96 0.152267 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-1.695168D-01
MO Center= -1.9D-01, -2.6D-09, -2.6D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.876153 1 Ce py 28 0.876316 1 Ce pz
30 0.498886 1 Ce py 31 0.498979 1 Ce pz
24 -0.433672 1 Ce py 25 -0.433753 1 Ce pz
93 -0.364153 1 Ce fxxy 94 -0.364221 1 Ce fxxz
57 -0.329907 1 Ce dxy 58 -0.329968 1 Ce dxz
Vector 30 Occ=0.000000D+00 E=-1.695168D-01
MO Center= -1.9D-01, -8.0D-11, -8.9D-11, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.876316 1 Ce py 28 -0.876153 1 Ce pz
30 0.498979 1 Ce py 31 -0.498886 1 Ce pz
24 -0.433753 1 Ce py 25 0.433672 1 Ce pz
93 -0.364221 1 Ce fxxy 94 0.364153 1 Ce fxxz
57 -0.329968 1 Ce dxy 58 0.329907 1 Ce dxz
Vector 31 Occ=0.000000D+00 E=-1.173325D-01
MO Center= -5.4D-01, -1.0D-09, -1.0D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.873476 1 Ce s 29 1.422501 1 Ce px
130 -1.401089 2 N s 26 1.019772 1 Ce px
92 -0.450127 1 Ce fxxx 23 -0.438821 1 Ce px
95 -0.415711 1 Ce fxyy 97 -0.415711 1 Ce fxzz
126 0.317155 2 N s 56 -0.251726 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.606312D-02
MO Center= 3.9D-01, 8.2D-09, 8.2D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.334041 1 Ce s 10 -2.635491 1 Ce s
56 -0.551213 1 Ce dxx 130 -0.532668 2 N s
59 -0.456195 1 Ce dyy 61 -0.456195 1 Ce dzz
8 -0.359311 1 Ce s 126 0.288044 2 N s
50 -0.279026 1 Ce dxx 131 0.265413 2 N px
Vector 33 Occ=0.000000D+00 E=-6.741538D-02
MO Center= 5.3D-01, -6.7D-09, -6.7D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.814804 1 Ce dxy 58 0.815012 1 Ce dxz
30 0.657317 1 Ce py 31 0.657485 1 Ce pz
51 0.518313 1 Ce dxy 52 0.518445 1 Ce dxz
27 -0.386589 1 Ce py 28 -0.386688 1 Ce pz
63 0.370402 1 Ce fxxy 64 0.370496 1 Ce fxxz
Vector 34 Occ=0.000000D+00 E=-6.741538D-02
MO Center= 5.3D-01, -5.2D-11, -6.5D-11, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.815012 1 Ce dxy 58 -0.814804 1 Ce dxz
30 0.657485 1 Ce py 31 -0.657317 1 Ce pz
51 0.518445 1 Ce dxy 52 -0.518313 1 Ce dxz
27 -0.386688 1 Ce py 28 0.386589 1 Ce pz
63 0.370496 1 Ce fxxy 64 -0.370402 1 Ce fxxz
Vector 35 Occ=0.000000D+00 E=-1.565342D-02
MO Center= 1.0D+00, 1.0D-09, 1.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.010616 2 N s 9 3.733859 1 Ce s
26 2.751003 1 Ce px 131 2.087397 2 N px
56 1.600401 1 Ce dxx 126 -1.437934 2 N s
29 1.399786 1 Ce px 10 -0.898262 1 Ce s
95 -0.802708 1 Ce fxyy 97 -0.802708 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.889707D-02
MO Center= 1.7D+00, -1.3D-09, -1.3D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.262816 2 N py 133 1.263224 2 N pz
27 -1.114779 1 Ce py 28 -1.115140 1 Ce pz
93 0.591432 1 Ce fxxy 94 0.591624 1 Ce fxxz
30 -0.564589 1 Ce py 31 -0.564772 1 Ce pz
98 0.462576 1 Ce fyyy 99 0.462735 1 Ce fyyz
Vector 37 Occ=0.000000D+00 E= 1.889707D-02
MO Center= 1.7D+00, 7.3D-12, 6.2D-12, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.263224 2 N py 133 -1.262816 2 N pz
27 -1.115140 1 Ce py 28 1.114779 1 Ce pz
93 0.591624 1 Ce fxxy 94 -0.591432 1 Ce fxxz
30 -0.564772 1 Ce py 31 0.564589 1 Ce pz
98 0.462726 1 Ce fyyy 99 -0.462585 1 Ce fyyz
Vector 38 Occ=0.000000D+00 E= 5.086860D-02
MO Center= 8.7D-01, 1.5D-09, 1.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.730718 2 N s 9 -3.556662 1 Ce s
126 -3.292992 2 N s 29 -2.095718 1 Ce px
26 -1.889458 1 Ce px 131 -1.783023 2 N px
95 0.862337 1 Ce fxyy 97 0.862337 1 Ce fxzz
122 0.620601 2 N s 59 -0.533688 1 Ce dyy
Vector 39 Occ=0.000000D+00 E= 5.500970D-02
MO Center= 2.8D-01, -1.3D-09, -1.3D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.889824 1 Ce py 28 6.907734 1 Ce pz
93 -2.862570 1 Ce fxxy 94 -2.870011 1 Ce fxxz
98 -2.755411 1 Ce fyyy 99 -2.762553 1 Ce fyyz
100 -2.755390 1 Ce fyzz 101 -2.762573 1 Ce fzzz
24 -1.863227 1 Ce py 25 -1.868071 1 Ce pz
Vector 40 Occ=0.000000D+00 E= 5.500970D-02
MO Center= 2.8D-01, -7.2D-12, -1.7D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.907734 1 Ce py 28 -6.889824 1 Ce pz
93 -2.870011 1 Ce fxxy 94 2.862570 1 Ce fxxz
98 -2.762573 1 Ce fyyy 99 2.755390 1 Ce fyyz
100 -2.762553 1 Ce fyzz 101 2.755411 1 Ce fzzz
24 -1.868071 1 Ce py 25 1.863227 1 Ce pz
Vector 41 Occ=0.000000D+00 E= 7.002041D-02
MO Center= 4.6D-01, -5.3D-10, -5.4D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.209213 1 Ce s 59 -4.224969 1 Ce dyy
61 -4.224969 1 Ce dzz 56 -2.972614 1 Ce dxx
10 -2.928804 1 Ce s 26 1.544271 1 Ce px
130 -1.507834 2 N s 8 -1.302315 1 Ce s
126 -1.276408 2 N s 127 0.895413 2 N px
Vector 42 Occ=0.000000D+00 E= 9.248866D-02
MO Center= 7.4D-01, -6.7D-11, -6.6D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.218579 1 Ce s 26 6.487448 1 Ce px
92 -3.115092 1 Ce fxxx 130 -2.896638 2 N s
56 -2.824213 1 Ce dxx 95 -2.788347 1 Ce fxyy
97 -2.788347 1 Ce fxzz 131 2.769978 2 N px
126 2.748029 2 N s 23 -2.406121 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.489969D-01
MO Center= 1.1D-01, 8.5D-12, 7.8D-12, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060823 1 Ce dyy 61 -1.060823 1 Ce dzz
112 -0.489986 1 Ce gyyyy 116 0.489986 1 Ce gzzzz
105 -0.473307 1 Ce gxxyy 107 0.473307 1 Ce gxxzz
47 -0.304867 1 Ce dyy 49 0.304867 1 Ce dzz
53 -0.187969 1 Ce dyy 55 0.187969 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.489992D-01
MO Center= 1.1D-01, -3.9D-11, -3.7D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121642 1 Ce dyz 113 -0.979958 1 Ce gyyyz
115 -0.979958 1 Ce gyzzz 106 -0.946605 1 Ce gxxyz
48 -0.609730 1 Ce dyz 54 -0.375955 1 Ce dyz
42 0.299610 1 Ce dyz 36 0.261314 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, 1.4D-09, 1.4D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.233081 1 Ce dxy 58 2.233615 1 Ce dxz
27 1.338216 1 Ce py 28 1.338536 1 Ce pz
132 -1.068686 2 N py 133 -1.068942 2 N pz
108 -0.760527 1 Ce gxyyy 109 -0.760708 1 Ce gxyyz
110 -0.760527 1 Ce gxyzz 111 -0.760709 1 Ce gxzzz
Vector 46 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, 8.1D-11, 8.2D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.233615 1 Ce dxy 58 -2.233081 1 Ce dxz
27 1.338536 1 Ce py 28 -1.338216 1 Ce pz
132 -1.068942 2 N py 133 1.068686 2 N pz
108 -0.760709 1 Ce gxyyy 109 0.760527 1 Ce gxyyz
110 -0.760708 1 Ce gxyzz 111 0.760527 1 Ce gxzzz
Vector 47 Occ=0.000000D+00 E= 2.600164D-01
MO Center= 9.9D-01, -6.9D-10, -6.9D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.642022 1 Ce px 130 -14.003627 2 N s
95 -7.775547 1 Ce fxyy 97 -7.775547 1 Ce fxzz
92 -7.496517 1 Ce fxxx 23 -7.299661 1 Ce px
56 6.225505 1 Ce dxx 131 4.978472 2 N px
126 -4.275511 2 N s 9 3.781710 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.369641D-01
MO Center= 4.3D-01, -2.2D-10, -2.2D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.170610 1 Ce px 92 -4.993602 1 Ce fxxx
9 -3.264193 1 Ce s 95 -3.223017 1 Ce fxyy
97 -3.223017 1 Ce fxzz 130 -2.835513 2 N s
59 2.275984 1 Ce dyy 61 2.275984 1 Ce dzz
23 -1.940122 1 Ce px 131 1.418109 2 N px
Vector 49 Occ=0.000000D+00 E= 3.441509D-01
MO Center= 2.1D-01, -3.3D-11, -3.3D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909479 1 Ce fxyy 97 -1.909479 1 Ce fxzz
65 -0.485631 1 Ce fxyy 67 0.485631 1 Ce fxzz
85 -0.285693 1 Ce fxyy 87 0.285693 1 Ce fxzz
75 -0.234843 1 Ce fxyy 77 0.234843 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.441731D-01
MO Center= 2.1D-01, 3.4D-11, 3.3D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.818950 1 Ce fxyz 66 -0.971322 1 Ce fxyz
86 -0.571550 1 Ce fxyz 76 -0.469830 1 Ce fxyz
106 -0.196107 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.556553D-01
MO Center= 1.0D-01, 5.4D-14, 1.1D-14, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.711347 1 Ce fyyz 100 -1.713907 1 Ce fyzz
98 0.571122 1 Ce fyyy 101 -0.570269 1 Ce fzzz
69 -0.413640 1 Ce fyyz 70 0.414259 1 Ce fyzz
89 -0.240137 1 Ce fyyz 90 0.240497 1 Ce fyzz
79 -0.196690 1 Ce fyyz 80 0.196985 1 Ce fyzz
Vector 52 Occ=0.000000D+00 E= 3.556553D-01
MO Center= 1.0D-01, 3.4D-12, 3.4D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.713907 1 Ce fyyz 100 1.711347 1 Ce fyzz
98 -0.570269 1 Ce fyyy 101 -0.571122 1 Ce fzzz
69 -0.414259 1 Ce fyyz 70 -0.413640 1 Ce fyzz
89 -0.240497 1 Ce fyyz 90 -0.240137 1 Ce fyzz
79 -0.196985 1 Ce fyyz 80 -0.196690 1 Ce fyzz
Vector 53 Occ=0.000000D+00 E= 4.957469D-01
MO Center= -1.4D-01, 4.6D-09, 4.6D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.138929 1 Ce s 126 6.468784 2 N s
56 -6.048118 1 Ce dxx 59 -3.964388 1 Ce dyy
61 -3.964388 1 Ce dzz 92 -3.389994 1 Ce fxxx
127 -2.816748 2 N px 8 -1.997064 1 Ce s
10 -1.934801 1 Ce s 50 -1.758963 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.037757D-01
MO Center= 1.7D-01, -2.3D-09, -2.3D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.115540 1 Ce fxxy 94 2.116632 1 Ce fxxz
27 1.276896 1 Ce py 28 1.277555 1 Ce pz
57 1.109856 1 Ce dxy 58 1.110429 1 Ce dxz
98 -0.948068 1 Ce fyyy 99 -0.948435 1 Ce fyyz
100 -0.947946 1 Ce fyzz 101 -0.948557 1 Ce fzzz
Vector 55 Occ=0.000000D+00 E= 5.037757D-01
MO Center= 1.7D-01, 2.0D-12, 3.1D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.116632 1 Ce fxxy 94 -2.115540 1 Ce fxxz
27 1.277555 1 Ce py 28 -1.276896 1 Ce pz
57 1.110429 1 Ce dxy 58 -1.109856 1 Ce dxz
98 -0.948557 1 Ce fyyy 99 0.947946 1 Ce fyyz
100 -0.948435 1 Ce fyzz 101 0.948068 1 Ce fzzz
Vector 56 Occ=0.000000D+00 E= 5.450150D-01
MO Center= 3.2D-01, -2.4D-09, -2.4D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 12.567676 1 Ce pz 27 12.456311 1 Ce py
94 -6.679202 1 Ce fxxz 93 -6.620016 1 Ce fxxy
99 -6.608394 1 Ce fyyz 101 -6.608414 1 Ce fzzz
98 -6.549856 1 Ce fyyy 100 -6.549836 1 Ce fyzz
25 -1.617334 1 Ce pz 24 -1.603002 1 Ce py
Vector 57 Occ=0.000000D+00 E= 5.450150D-01
MO Center= 3.2D-01, -7.1D-12, 1.3D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 12.567676 1 Ce py 28 -12.456311 1 Ce pz
93 -6.679202 1 Ce fxxy 94 6.620016 1 Ce fxxz
98 -6.608414 1 Ce fyyy 100 -6.608394 1 Ce fyzz
99 6.549836 1 Ce fyyz 101 6.549856 1 Ce fzzz
24 -1.617334 1 Ce py 25 1.603002 1 Ce pz
Vector 58 Occ=0.000000D+00 E= 5.730472D-01
MO Center= 1.6D+00, 3.5D-11, 4.0D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.168326 2 N s 130 -6.105794 2 N s
9 5.411459 1 Ce s 122 -3.977852 2 N s
26 2.239656 1 Ce px 140 -2.142724 2 N dxx
143 -1.979238 2 N dyy 145 -1.979238 2 N dzz
95 -1.681675 1 Ce fxyy 97 -1.681675 1 Ce fxzz
Vector 59 Occ=0.000000D+00 E= 6.507300D-01
MO Center= 1.5D+00, -9.5D-12, -9.7D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.849598 1 Ce px 95 -7.314717 1 Ce fxyy
97 -7.314717 1 Ce fxzz 92 -6.884138 1 Ce fxxx
23 -5.594962 1 Ce px 126 4.134552 2 N s
127 -3.725813 2 N px 130 -2.356773 2 N s
131 1.916538 2 N px 9 1.773352 1 Ce s
Vector 60 Occ=0.000000D+00 E= 6.588045D-01
MO Center= 1.7D+00, -1.5D-10, -1.5D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.111470 1 Ce py 28 3.120620 1 Ce pz
128 -1.610552 2 N py 129 -1.615288 2 N pz
98 -1.590097 1 Ce fyyy 99 -1.594764 1 Ce fyyz
100 -1.590088 1 Ce fyzz 101 -1.594773 1 Ce fzzz
103 0.884536 1 Ce gxxxy 104 0.887137 1 Ce gxxxz
Vector 61 Occ=0.000000D+00 E= 6.588045D-01
MO Center= 1.7D+00, -1.6D-12, -5.0D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.120620 1 Ce py 28 -3.111470 1 Ce pz
128 -1.615288 2 N py 129 1.610552 2 N pz
98 -1.594773 1 Ce fyyy 99 1.590088 1 Ce fyyz
100 -1.594764 1 Ce fyzz 101 1.590097 1 Ce fzzz
103 0.887137 1 Ce gxxxy 104 -0.884536 1 Ce gxxxz
Vector 62 Occ=0.000000D+00 E= 7.869350D-01
MO Center= 6.9D-01, -3.9D-10, -3.9D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 41.547741 1 Ce px 95 -17.184588 1 Ce fxyy
97 -17.184588 1 Ce fxzz 92 -14.753202 1 Ce fxxx
130 -13.147724 2 N s 126 -10.367818 2 N s
23 -9.593956 1 Ce px 56 7.170582 1 Ce dxx
131 4.036732 2 N px 9 3.973217 1 Ce s
Vector 63 Occ=0.000000D+00 E= 8.780384D-01
MO Center= -2.8D-02, 2.0D-11, 2.0D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.995187 2 N s 92 -4.808922 1 Ce fxxx
26 2.242302 1 Ce px 56 -2.086607 1 Ce dxx
105 -1.883549 1 Ce gxxyy 107 -1.883549 1 Ce gxxzz
95 -1.847357 1 Ce fxyy 97 -1.847357 1 Ce fxzz
127 -1.854000 2 N px 50 -1.527945 1 Ce dxx
Vector 64 Occ=0.000000D+00 E= 8.961742D-01
MO Center= 9.5D-01, -1.5D-11, -1.5D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.745916 1 Ce gxxyz 96 -1.299922 1 Ce fxyz
144 1.261567 2 N dyz 54 -0.520745 1 Ce dyz
60 -0.273361 1 Ce dyz 113 -0.211122 1 Ce gyyyz
115 -0.211122 1 Ce gyzzz
Vector 65 Occ=0.000000D+00 E= 8.961742D-01
MO Center= 9.5D-01, -7.4D-12, -8.3D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.872963 1 Ce gxxyy 107 -1.872963 1 Ce gxxzz
95 -0.649951 1 Ce fxyy 97 0.649951 1 Ce fxzz
143 0.630785 2 N dyy 145 -0.630785 2 N dzz
53 -0.260388 1 Ce dyy 55 0.260388 1 Ce dzz
Vector 66 Occ=0.000000D+00 E= 1.109035D+00
MO Center= 1.2D-01, -2.6D-11, -2.5D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Ce gyyyz 115 -2.958040 1 Ce gyzzz
Vector 67 Occ=0.000000D+00 E= 1.109043D+00
MO Center= 1.2D-01, -3.4D-11, -3.3D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.364211 1 Ce gyyzz 112 -0.775917 1 Ce gyyyy
116 -0.775917 1 Ce gzzzz 8 -0.328734 1 Ce s
7 -0.171957 1 Ce s 50 0.152613 1 Ce dxx
Vector 68 Occ=0.000000D+00 E= 1.112258D+00
MO Center= 1.5D-01, -6.1D-11, -6.2D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.542461 1 Ce gxyyz 110 -4.324118 1 Ce gxyzz
111 -1.514182 1 Ce gxzzz 108 1.441400 1 Ce gxyyy
Vector 69 Occ=0.000000D+00 E= 1.112258D+00
MO Center= 1.5D-01, -5.4D-11, -5.5D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.542461 1 Ce gxyzz 109 4.324118 1 Ce gxyyz
108 -1.514182 1 Ce gxyyy 111 -1.441400 1 Ce gxzzz
Vector 70 Occ=0.000000D+00 E= 1.163279D+00
MO Center= 1.2D-01, -3.0D-11, -3.0D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 6.516808 1 Ce dyz 113 -5.634920 1 Ce gyyyz
115 -5.634920 1 Ce gyzzz 106 -4.300961 1 Ce gxxyz
60 1.392562 1 Ce dyz 48 -0.994804 1 Ce dyz
36 -0.570459 1 Ce dyz 42 0.182129 1 Ce dyz
Vector 71 Occ=0.000000D+00 E= 1.163281D+00
MO Center= 1.2D-01, -5.3D-11, -5.3D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.258396 1 Ce dyy 55 -3.258396 1 Ce dzz
112 -2.817453 1 Ce gyyyy 116 2.817453 1 Ce gzzzz
105 -2.150485 1 Ce gxxyy 107 2.150485 1 Ce gxxzz
59 0.696277 1 Ce dyy 61 -0.696277 1 Ce dzz
47 -0.497396 1 Ce dyy 49 0.497396 1 Ce dzz
Vector 72 Occ=0.000000D+00 E= 1.221944D+00
MO Center= 4.2D-01, 1.4D-11, 1.3D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.786658 1 Ce gxyyy 109 3.787262 1 Ce gxyyz
110 3.786691 1 Ce gxyzz 111 3.787229 1 Ce gxzzz
51 -2.834403 1 Ce dxy 52 -2.834831 1 Ce dxz
103 1.194786 1 Ce gxxxy 104 1.194967 1 Ce gxxxz
27 -1.065886 1 Ce py 28 -1.066046 1 Ce pz
Vector 73 Occ=0.000000D+00 E= 1.221944D+00
MO Center= 4.2D-01, -1.7D-11, -1.7D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.787229 1 Ce gxyyy 109 -3.786690 1 Ce gxyyz
110 3.787262 1 Ce gxyzz 111 -3.786658 1 Ce gxzzz
51 -2.834831 1 Ce dxy 52 2.834403 1 Ce dxz
103 1.194966 1 Ce gxxxy 104 -1.194786 1 Ce gxxxz
27 -1.066046 1 Ce py 28 1.065886 1 Ce pz
Vector 74 Occ=0.000000D+00 E= 1.242911D+00
MO Center= 6.9D-01, -1.4D-11, -1.5D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.565539 1 Ce dxy 52 3.565511 1 Ce dxz
103 -3.178914 1 Ce gxxxy 104 -3.178889 1 Ce gxxxz
108 -2.319537 1 Ce gxyyy 109 -2.319517 1 Ce gxyyz
110 -2.319536 1 Ce gxyzz 111 -2.319519 1 Ce gxzzz
57 1.203853 1 Ce dxy 58 1.203844 1 Ce dxz
Vector 75 Occ=0.000000D+00 E= 1.242911D+00
MO Center= 6.9D-01, -2.8D-11, -2.8D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.565511 1 Ce dxy 52 -3.565539 1 Ce dxz
103 -3.178889 1 Ce gxxxy 104 3.178914 1 Ce gxxxz
108 -2.319519 1 Ce gxyyy 109 2.319536 1 Ce gxyyz
110 -2.319517 1 Ce gxyzz 111 2.319537 1 Ce gxzzz
57 1.203844 1 Ce dxy 58 -1.203853 1 Ce dxz
Vector 76 Occ=0.000000D+00 E= 1.309844D+00
MO Center= 3.5D-01, -4.4D-11, -4.5D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.711227 2 N s 105 -3.886452 1 Ce gxxyy
107 -3.886452 1 Ce gxxzz 9 3.184871 1 Ce s
114 2.942614 1 Ce gyyzz 23 -2.130083 1 Ce px
53 -2.068900 1 Ce dyy 55 -2.068900 1 Ce dzz
26 -1.964871 1 Ce px 50 1.925196 1 Ce dxx
Vector 77 Occ=0.000000D+00 E= 1.397754D+00
MO Center= 8.5D-01, -1.6D-11, -1.7D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.729544 1 Ce gxxyy 107 -3.729544 1 Ce gxxzz
143 -0.838867 2 N dyy 145 0.838867 2 N dzz
95 0.791678 1 Ce fxyy 97 -0.791678 1 Ce fxzz
53 -0.509326 1 Ce dyy 55 0.509326 1 Ce dzz
Vector 78 Occ=0.000000D+00 E= 1.397755D+00
MO Center= 8.5D-01, -2.1D-11, -2.1D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.459103 1 Ce gxxyz 144 -1.677736 2 N dyz
96 1.583392 1 Ce fxyz 54 -1.018676 1 Ce dyz
48 0.181444 1 Ce dyz
Vector 79 Occ=0.000000D+00 E= 1.547446D+00
MO Center= 5.5D-01, 3.7D-10, 3.7D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.439537 2 N s 127 -5.803175 2 N px
9 4.954663 1 Ce s 56 -4.822378 1 Ce dxx
92 -4.630717 1 Ce fxxx 102 -4.183485 1 Ce gxxxx
26 -3.555434 1 Ce px 23 -2.394412 1 Ce px
53 -2.402535 1 Ce dyy 55 -2.402535 1 Ce dzz
Vector 80 Occ=0.000000D+00 E= 1.611741D+00
MO Center= 1.2D-01, 3.0D-10, 3.0D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.701020 1 Ce py 28 10.747527 1 Ce pz
93 -8.022349 1 Ce fxxy 94 -8.057215 1 Ce fxxz
98 -6.630142 1 Ce fyyy 99 -6.658930 1 Ce fyyz
100 -6.630115 1 Ce fyzz 101 -6.658957 1 Ce fzzz
24 6.530510 1 Ce py 25 6.558892 1 Ce pz
Vector 81 Occ=0.000000D+00 E= 1.611741D+00
MO Center= 1.2D-01, 4.2D-12, 2.6D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.747527 1 Ce py 28 -10.701020 1 Ce pz
93 -8.057215 1 Ce fxxy 94 8.022349 1 Ce fxxz
98 -6.658957 1 Ce fyyy 99 6.630115 1 Ce fyyz
100 -6.658930 1 Ce fyzz 101 6.630142 1 Ce fzzz
24 6.558892 1 Ce py 25 -6.530510 1 Ce pz
Vector 82 Occ=0.000000D+00 E= 1.687224D+00
MO Center= 3.7D-01, -3.0D-10, -3.0D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 4.700084 1 Ce py 28 4.704701 1 Ce pz
103 4.304501 1 Ce gxxxy 104 4.308729 1 Ce gxxxz
98 -3.272361 1 Ce fyyy 99 -3.275740 1 Ce fyyz
100 -3.272526 1 Ce fyzz 101 -3.275575 1 Ce fzzz
24 3.239459 1 Ce py 25 3.242641 1 Ce pz
Vector 83 Occ=0.000000D+00 E= 1.687224D+00
MO Center= 3.7D-01, -3.3D-11, -3.3D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 4.704701 1 Ce py 28 -4.700085 1 Ce pz
103 4.308729 1 Ce gxxxy 104 -4.304501 1 Ce gxxxz
98 -3.275575 1 Ce fyyy 99 3.272526 1 Ce fyyz
100 -3.275740 1 Ce fyzz 101 3.272361 1 Ce fzzz
24 3.242641 1 Ce py 25 -3.239459 1 Ce pz
Vector 84 Occ=0.000000D+00 E= 1.795395D+00
MO Center= 1.3D-01, 3.2D-11, 3.3D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.160545 1 Ce fyyz 90 -2.160788 1 Ce fyzz
99 -1.061653 1 Ce fyyz 100 1.061773 1 Ce fyzz
69 -0.730964 1 Ce fyyz 70 0.731046 1 Ce fyzz
88 0.720006 1 Ce fyyy 91 -0.719925 1 Ce fzzz
79 -0.623982 1 Ce fyyz 80 0.624052 1 Ce fyzz
Vector 85 Occ=0.000000D+00 E= 1.795395D+00
MO Center= 1.3D-01, 2.0D-11, 2.1D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.160788 1 Ce fyyz 90 2.160545 1 Ce fyzz
99 -1.061773 1 Ce fyyz 100 -1.061653 1 Ce fyzz
69 -0.731046 1 Ce fyyz 70 -0.730964 1 Ce fyzz
88 -0.719925 1 Ce fyyy 91 -0.720006 1 Ce fzzz
79 -0.624052 1 Ce fyyz 80 -0.623982 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 1.796441D+00
MO Center= 8.2D-01, -9.6D-11, -9.6D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 26.842957 1 Ce px 95 -15.000514 1 Ce fxyy
97 -15.000514 1 Ce fxzz 92 -11.361065 1 Ce fxxx
130 -7.293515 2 N s 82 -6.092768 1 Ce fxxx
85 -4.910560 1 Ce fxyy 87 -4.910560 1 Ce fxzz
23 4.274983 1 Ce px 9 2.975682 1 Ce s
Vector 87 Occ=0.000000D+00 E= 1.808968D+00
MO Center= 1.2D-01, 6.1D-11, 5.9D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.502128 1 Ce fxyy 87 -2.502128 1 Ce fxzz
95 -1.293488 1 Ce fxyy 97 1.293488 1 Ce fxzz
65 -0.841721 1 Ce fxyy 67 0.841721 1 Ce fxzz
75 -0.724783 1 Ce fxyy 77 0.724783 1 Ce fxzz
105 -0.180886 1 Ce gxxyy 107 0.180886 1 Ce gxxzz
Vector 88 Occ=0.000000D+00 E= 1.809033D+00
MO Center= 1.2D-01, -7.4D-11, -7.3D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.004306 1 Ce fxyz 96 -2.586915 1 Ce fxyz
66 -1.683433 1 Ce fxyz 76 -1.449806 1 Ce fxyz
106 -0.361690 1 Ce gxxyz
Vector 89 Occ=0.000000D+00 E= 1.840855D+00
MO Center= 7.6D-01, 2.9D-11, 2.9D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 26.539408 1 Ce px 92 -13.187564 1 Ce fxxx
95 -12.183040 1 Ce fxyy 97 -12.183040 1 Ce fxzz
126 -10.779938 2 N s 130 -4.828060 2 N s
50 4.684636 1 Ce dxx 85 -4.273750 1 Ce fxyy
87 -4.273750 1 Ce fxzz 82 -4.142219 1 Ce fxxx
Vector 90 Occ=0.000000D+00 E= 2.044578D+00
MO Center= 8.6D-01, 2.4D-09, 2.4D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.093651 1 Ce gxxxy 104 3.094011 1 Ce gxxxz
141 1.734804 2 N dxy 142 1.735006 2 N dxz
83 1.516705 1 Ce fxxy 84 1.516882 1 Ce fxxz
24 1.221763 1 Ce py 25 1.221905 1 Ce pz
128 -1.023485 2 N py 129 -1.023604 2 N pz
Vector 91 Occ=0.000000D+00 E= 2.044578D+00
MO Center= 8.6D-01, -2.9D-12, -1.7D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.094011 1 Ce gxxxy 104 -3.093651 1 Ce gxxxz
141 1.735006 2 N dxy 142 -1.734804 2 N dxz
83 1.516882 1 Ce fxxy 84 -1.516705 1 Ce fxxz
24 1.221905 1 Ce py 25 -1.221763 1 Ce pz
128 -1.023604 2 N py 129 1.023485 2 N pz
Vector 92 Occ=0.000000D+00 E= 2.056416D+00
MO Center= 1.7D+00, -1.9D-09, -1.9D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.961223 2 N s 140 -3.245401 2 N dxx
9 2.517499 1 Ce s 130 -2.247494 2 N s
143 -1.924916 2 N dyy 145 -1.924916 2 N dzz
50 1.881432 1 Ce dxx 26 -1.790649 1 Ce px
114 1.481990 1 Ce gyyzz 95 1.405244 1 Ce fxyy
Vector 93 Occ=0.000000D+00 E= 2.304086D+00
MO Center= 4.6D-01, 9.5D-11, 9.5D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.113606 1 Ce px 85 -4.023755 1 Ce fxyy
87 -4.023755 1 Ce fxzz 105 -2.806597 1 Ce gxxyy
107 -2.806597 1 Ce gxxzz 8 2.582985 1 Ce s
114 -2.443409 1 Ce gyyzz 9 -1.989354 1 Ce s
26 1.825822 1 Ce px 92 -1.816207 1 Ce fxxx
Vector 94 Occ=0.000000D+00 E= 2.444269D+00
MO Center= 3.1D-01, 2.5D-10, 2.5D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.545896 1 Ce px 126 -9.935075 2 N s
102 5.890816 1 Ce gxxxx 95 -5.506660 1 Ce fxyy
97 -5.506660 1 Ce fxzz 127 3.881151 2 N px
23 3.801777 1 Ce px 130 -3.606127 2 N s
105 3.449909 1 Ce gxxyy 107 3.449909 1 Ce gxxzz
Vector 95 Occ=0.000000D+00 E= 3.600102D+00
MO Center= 1.3D-01, 7.8D-11, 7.4D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.483812 1 Ce dyz 106 -7.520738 1 Ce gxxyz
113 -7.439649 1 Ce gyyyz 115 -7.439649 1 Ce gyzzz
48 -6.568647 1 Ce dyz 42 1.755844 1 Ce dyz
60 0.795168 1 Ce dyz 36 0.611848 1 Ce dyz
Vector 96 Occ=0.000000D+00 E= 3.600110D+00
MO Center= 1.3D-01, -2.9D-11, -2.7D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.241903 1 Ce dyy 55 -6.241903 1 Ce dzz
105 -3.760365 1 Ce gxxyy 107 3.760365 1 Ce gxxzz
112 -3.719825 1 Ce gyyyy 116 3.719825 1 Ce gzzzz
47 -3.284319 1 Ce dyy 49 3.284319 1 Ce dzz
41 0.877917 1 Ce dyy 43 -0.877917 1 Ce dzz
Vector 97 Occ=0.000000D+00 E= 3.653606D+00
MO Center= 2.4D-01, -5.5D-10, -5.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.957929 1 Ce dxy 52 8.956233 1 Ce dxz
103 -5.827260 1 Ce gxxxy 104 -5.826157 1 Ce gxxxz
108 -5.332261 1 Ce gxyyy 109 -5.331252 1 Ce gxyyz
110 -5.332262 1 Ce gxyzz 111 -5.331251 1 Ce gxzzz
45 -4.628970 1 Ce dxy 46 -4.628093 1 Ce dxz
Vector 98 Occ=0.000000D+00 E= 3.653606D+00
MO Center= 2.4D-01, 2.8D-11, 2.8D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.956233 1 Ce dxy 52 -8.957929 1 Ce dxz
103 -5.826157 1 Ce gxxxy 104 5.827260 1 Ce gxxxz
108 -5.331251 1 Ce gxyyy 109 5.332262 1 Ce gxyyz
110 -5.331252 1 Ce gxyzz 111 5.332261 1 Ce gxzzz
45 -4.628093 1 Ce dxy 46 4.628970 1 Ce dxz
Vector 99 Occ=0.000000D+00 E= 3.684674D+00
MO Center= 6.5D-01, 4.2D-10, 4.2D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 15.821171 1 Ce px 23 13.166407 1 Ce px
82 -11.658031 1 Ce fxxx 85 -11.293895 1 Ce fxyy
87 -11.293895 1 Ce fxzz 95 -9.353921 1 Ce fxyy
97 -9.353921 1 Ce fxzz 92 -8.269484 1 Ce fxxx
20 6.649576 1 Ce px 50 -4.302396 1 Ce dxx
Vector 100 Occ=0.000000D+00 E= 3.716061D+00
MO Center= 8.4D-02, -7.7D-10, -7.7D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.557966 1 Ce py 25 13.546273 1 Ce pz
83 -9.952822 1 Ce fxxy 88 -10.000453 1 Ce fyyy
90 -10.000451 1 Ce fyzz 84 -9.944239 1 Ce fxxz
89 -9.991827 1 Ce fyyz 91 -9.991828 1 Ce fzzz
27 8.422989 1 Ce py 28 8.415725 1 Ce pz
Vector 101 Occ=0.000000D+00 E= 3.716061D+00
MO Center= 8.4D-02, -3.4D-11, -3.0D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.546273 1 Ce py 25 -13.557966 1 Ce pz
89 10.000451 1 Ce fyyz 91 10.000453 1 Ce fzzz
83 -9.944239 1 Ce fxxy 84 9.952822 1 Ce fxxz
88 -9.991828 1 Ce fyyy 90 -9.991827 1 Ce fyzz
27 8.415725 1 Ce py 28 -8.422989 1 Ce pz
Vector 102 Occ=0.000000D+00 E= 3.890445D+00
MO Center= 1.6D+00, -3.1D-12, -3.2D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.236025 2 N py 125 1.236605 2 N pz
93 -1.053592 1 Ce fxxy 94 -1.054087 1 Ce fxxz
51 -1.035780 1 Ce dxy 52 -1.036266 1 Ce dxz
108 0.952358 1 Ce gxyyy 109 0.952805 1 Ce gxyyz
110 0.952358 1 Ce gxyzz 111 0.952805 1 Ce gxzzz
Vector 103 Occ=0.000000D+00 E= 3.890445D+00
MO Center= 1.6D+00, -7.0D-14, -5.6D-14, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.236605 2 N py 125 -1.236025 2 N pz
93 -1.054087 1 Ce fxxy 94 1.053592 1 Ce fxxz
51 -1.036266 1 Ce dxy 52 1.035780 1 Ce dxz
108 0.952805 1 Ce gxyyy 109 -0.952358 1 Ce gxyyz
110 0.952805 1 Ce gxyzz 111 -0.952358 1 Ce gxzzz
Vector 104 Occ=0.000000D+00 E= 3.965974D+00
MO Center= -2.0D-01, -4.9D-12, -5.0D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.758732 1 Ce px 23 11.031127 1 Ce px
92 -10.738672 1 Ce fxxx 95 -10.046818 1 Ce fxyy
97 -10.046818 1 Ce fxzz 85 -9.840057 1 Ce fxyy
87 -9.840057 1 Ce fxzz 82 -9.292880 1 Ce fxxx
50 7.909674 1 Ce dxx 102 -5.125222 1 Ce gxxxx
Vector 105 Occ=0.000000D+00 E= 4.717103D+00
MO Center= 1.8D+00, -4.1D-13, -3.9D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.977708 2 N dyz 144 -1.131238 2 N dyz
106 0.929618 1 Ce gxxyz 96 0.617894 1 Ce fxyz
54 -0.257890 1 Ce dyz
Vector 106 Occ=0.000000D+00 E= 4.717103D+00
MO Center= 1.8D+00, -2.0D-13, -2.7D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.988854 2 N dyy 139 -0.988854 2 N dzz
143 -0.565619 2 N dyy 145 0.565619 2 N dzz
105 0.464809 1 Ce gxxyy 107 -0.464809 1 Ce gxxzz
95 0.308942 1 Ce fxyy 97 -0.308942 1 Ce fxzz
Vector 107 Occ=0.000000D+00 E= 4.872539D+00
MO Center= 1.6D+00, -1.3D-13, -1.6D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.849762 1 Ce px 23 5.505654 1 Ce px
126 -4.184035 2 N s 95 -3.143995 1 Ce fxyy
97 -3.143995 1 Ce fxzz 123 3.149578 2 N px
20 -2.897089 1 Ce px 50 2.683787 1 Ce dxx
127 2.630193 2 N px 140 -2.342820 2 N dxx
Vector 108 Occ=0.000000D+00 E= 4.974773D+00
MO Center= 1.7D+00, 7.2D-12, 7.1D-12, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.120647 1 Ce gxxxy 104 2.120830 1 Ce gxxxz
51 -1.707526 1 Ce dxy 52 -1.707673 1 Ce dxz
141 1.447901 2 N dxy 142 1.448026 2 N dxz
135 -1.436626 2 N dxy 136 -1.436750 2 N dxz
93 1.290964 1 Ce fxxy 94 1.291075 1 Ce fxxz
Vector 109 Occ=0.000000D+00 E= 4.974773D+00
MO Center= 1.7D+00, -1.2D-13, -1.3D-13, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.120830 1 Ce gxxxy 104 -2.120647 1 Ce gxxxz
51 -1.707673 1 Ce dxy 52 1.707526 1 Ce dxz
141 1.448026 2 N dxy 142 -1.447901 2 N dxz
135 -1.436750 2 N dxy 136 1.436626 2 N dxz
93 1.291075 1 Ce fxxy 94 -1.290964 1 Ce fxxz
Vector 110 Occ=0.000000D+00 E= 5.383514D+00
MO Center= 1.4D+00, 9.8D-12, 9.7D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.201199 2 N s 26 -5.362032 1 Ce px
23 -5.001931 1 Ce px 85 3.456262 1 Ce fxyy
87 3.456262 1 Ce fxzz 82 3.263640 1 Ce fxxx
127 -2.471135 2 N px 95 2.190508 1 Ce fxyy
97 2.190508 1 Ce fxzz 102 -2.067307 1 Ce gxxxx
Vector 111 Occ=0.000000D+00 E= 6.154753D+00
MO Center= 1.3D-01, -1.3D-11, -1.3D-11, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.539881 1 Ce fyyz 80 -2.546592 1 Ce fyzz
69 -1.628531 1 Ce fyyz 70 1.632834 1 Ce fyzz
89 -1.586192 1 Ce fyyz 90 1.590383 1 Ce fyzz
78 0.848370 1 Ce fyyy 81 -0.846134 1 Ce fzzz
68 -0.543959 1 Ce fyyy 71 0.542526 1 Ce fzzz
Vector 112 Occ=0.000000D+00 E= 6.154753D+00
MO Center= 1.3D-01, -7.9D-12, -7.7D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.546592 1 Ce fyyz 80 2.539881 1 Ce fyzz
69 -1.632834 1 Ce fyyz 70 -1.628531 1 Ce fyzz
89 -1.590383 1 Ce fyyz 90 -1.586192 1 Ce fyzz
78 -0.846134 1 Ce fyyy 81 -0.848370 1 Ce fzzz
68 0.542526 1 Ce fyyy 71 0.543959 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 6.173708D+00
MO Center= 1.3D-01, 9.4D-12, 9.5D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.935600 1 Ce fxyy 77 -2.935600 1 Ce fxzz
65 -1.882609 1 Ce fxyy 67 1.882609 1 Ce fxzz
85 -1.835858 1 Ce fxyy 87 1.835858 1 Ce fxzz
95 0.590420 1 Ce fxyy 97 -0.590420 1 Ce fxzz
Vector 114 Occ=0.000000D+00 E= 6.173980D+00
MO Center= 1.3D-01, -3.1D-12, -3.2D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.871116 1 Ce fxyz 66 -3.765333 1 Ce fxyz
86 -3.671604 1 Ce fxyz 96 1.180798 1 Ce fxyz
Vector 115 Occ=0.000000D+00 E= 6.305031D+00
MO Center= 1.6D-01, -1.3D-11, -1.3D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.653528 1 Ce fxxy 74 2.653663 1 Ce fxxz
83 -1.770894 1 Ce fxxy 84 -1.770985 1 Ce fxxz
63 -1.668290 1 Ce fxxy 64 -1.668375 1 Ce fxxz
78 -0.681903 1 Ce fyyy 79 -0.679980 1 Ce fyyz
80 -0.679946 1 Ce fyzz 81 -0.681938 1 Ce fzzz
Vector 116 Occ=0.000000D+00 E= 6.305031D+00
MO Center= 1.6D-01, -3.0D-13, 1.3D-13, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.653663 1 Ce fxxy 74 -2.653528 1 Ce fxxz
83 -1.770985 1 Ce fxxy 84 1.770894 1 Ce fxxz
63 -1.668375 1 Ce fxxy 64 1.668290 1 Ce fxxz
78 -0.681938 1 Ce fyyy 79 0.679946 1 Ce fyyz
80 -0.679980 1 Ce fyzz 81 0.681903 1 Ce fzzz
Vector 117 Occ=0.000000D+00 E= 6.861870D+00
MO Center= 3.9D-01, -1.3D-11, -1.3D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.666376 1 Ce px 85 -3.166083 1 Ce fxyy
87 -3.166083 1 Ce fxzz 75 2.370084 1 Ce fxyy
77 2.370084 1 Ce fxzz 50 1.861916 1 Ce dxx
123 1.756106 2 N px 72 -1.609893 1 Ce fxxx
122 -1.583783 2 N s 140 -1.331580 2 N dxx
Vector 118 Occ=0.000000D+00 E= 7.311060D+00
MO Center= 4.2D-02, -2.5D-09, -2.5D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.567451 2 N s 105 4.371250 1 Ce gxxyy
107 4.371250 1 Ce gxxzz 44 3.665149 1 Ce dxx
20 -3.350271 1 Ce px 8 -3.253164 1 Ce s
47 3.094165 1 Ce dyy 49 3.094165 1 Ce dzz
102 3.069814 1 Ce gxxxx 50 -2.801462 1 Ce dxx
Vector 119 Occ=0.000000D+00 E= 7.840839D+00
MO Center= 1.2D-01, 2.2D-09, 2.0D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.321214 1 Ce py 22 16.187641 1 Ce pz
24 13.077324 1 Ce py 25 12.221489 1 Ce pz
83 -11.743989 1 Ce fxxy 88 -11.769857 1 Ce fyyy
90 -11.769847 1 Ce fyzz 84 -10.975413 1 Ce fxxz
89 -10.999579 1 Ce fyyz 91 -10.999587 1 Ce fzzz
Vector 120 Occ=0.000000D+00 E= 7.840839D+00
MO Center= 1.2D-01, -3.9D-11, 1.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -17.321214 1 Ce pz 21 16.187641 1 Ce py
25 -13.077324 1 Ce pz 24 12.221489 1 Ce py
84 11.743989 1 Ce fxxz 89 11.769847 1 Ce fyyz
91 11.769857 1 Ce fzzz 83 -10.975413 1 Ce fxxy
88 -10.999587 1 Ce fyyy 90 -10.999579 1 Ce fyzz
Vector 121 Occ=0.000000D+00 E= 8.061175D+00
MO Center= 2.5D-01, 8.6D-11, 8.6D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.351539 1 Ce px 23 18.137326 1 Ce px
82 -17.819193 1 Ce fxxx 85 -17.487650 1 Ce fxyy
87 -17.487650 1 Ce fxzz 26 17.260582 1 Ce px
17 -12.933059 1 Ce px 95 -9.850930 1 Ce fxyy
97 -9.850930 1 Ce fxzz 92 -9.122883 1 Ce fxxx
Vector 122 Occ=0.000000D+00 E= 1.027842D+01
MO Center= 1.3D-01, -1.9D-13, 2.5D-13, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.744520 1 Ce dyz 48 -7.416588 1 Ce dyz
42 7.076776 1 Ce dyz 106 -4.891083 1 Ce gxxyz
113 -4.849286 1 Ce gyyyz 115 -4.849286 1 Ce gyzzz
36 -3.491695 1 Ce dyz 60 0.413188 1 Ce dyz
Vector 123 Occ=0.000000D+00 E= 1.027843D+01
MO Center= 1.3D-01, -1.9D-11, -1.9D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.372270 1 Ce dyy 55 -4.372270 1 Ce dzz
47 -3.708299 1 Ce dyy 49 3.708299 1 Ce dzz
41 3.538389 1 Ce dyy 43 -3.538389 1 Ce dzz
105 -2.445547 1 Ce gxxyy 107 2.445547 1 Ce gxxzz
112 -2.424650 1 Ce gyyyy 116 2.424650 1 Ce gzzzz
Vector 124 Occ=0.000000D+00 E= 1.037764D+01
MO Center= 1.3D-01, -1.3D-11, -1.2D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.536079 1 Ce dxy 52 -6.535467 1 Ce dxz
45 -5.409670 1 Ce dxy 46 5.409163 1 Ce dxz
39 5.061138 1 Ce dxy 40 -5.060664 1 Ce dxz
103 -3.882963 1 Ce gxxxy 104 3.882600 1 Ce gxxxz
108 -3.692647 1 Ce gxyyy 109 3.692301 1 Ce gxyyz
Vector 125 Occ=0.000000D+00 E= 1.037764D+01
MO Center= 1.3D-01, -2.9D-11, -2.9D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.535467 1 Ce dxy 52 6.536079 1 Ce dxz
45 -5.409163 1 Ce dxy 46 -5.409670 1 Ce dxz
39 5.060664 1 Ce dxy 40 5.061138 1 Ce dxz
103 -3.882600 1 Ce gxxxy 104 -3.882963 1 Ce gxxxz
108 -3.692301 1 Ce gxyyy 109 -3.692647 1 Ce gxyyz
Vector 126 Occ=0.000000D+00 E= 1.062544D+01
MO Center= 1.4D-01, -4.5D-12, -4.4D-12, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 6.513155 1 Ce dxx 44 -5.399633 1 Ce dxx
102 -4.478475 1 Ce gxxxx 38 4.390732 1 Ce dxx
53 -3.169608 1 Ce dyy 55 -3.169608 1 Ce dzz
114 3.184891 1 Ce gyyzz 105 -2.714080 1 Ce gxxyy
107 -2.714080 1 Ce gxxzz 32 -2.154189 1 Ce dxx
Vector 127 Occ=0.000000D+00 E= 1.266041D+01
MO Center= 1.8D+00, -9.0D-14, -8.2D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.260571 2 N s 126 6.690388 2 N s
134 -3.219192 2 N dxx 137 -3.211103 2 N dyy
139 -3.211103 2 N dzz 26 -2.647216 1 Ce px
143 -2.411219 2 N dyy 145 -2.411219 2 N dzz
140 -2.204682 2 N dxx 118 -1.858406 2 N s
Vector 128 Occ=0.000000D+00 E= 1.675748D+01
MO Center= 1.3D-01, -2.1D-12, 2.3D-12, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.372492 1 Ce py 22 -17.407049 1 Ce pz
73 -11.486234 1 Ce fxxy 74 11.509082 1 Ce fxxz
78 -11.484079 1 Ce fyyy 79 11.506927 1 Ce fyyz
80 -11.484083 1 Ce fyzz 81 11.506922 1 Ce fzzz
24 8.797750 1 Ce py 25 -8.815250 1 Ce pz
Vector 129 Occ=0.000000D+00 E= 1.675748D+01
MO Center= 1.3D-01, 2.6D-09, 2.5D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.407049 1 Ce py 22 17.372492 1 Ce pz
73 -11.509082 1 Ce fxxy 74 -11.486234 1 Ce fxxz
78 -11.506922 1 Ce fyyy 79 -11.484083 1 Ce fyyz
80 -11.506927 1 Ce fyzz 81 -11.484079 1 Ce fzzz
24 8.815250 1 Ce py 25 8.797750 1 Ce pz
Vector 130 Occ=0.000000D+00 E= 1.693953D+01
MO Center= 1.2D-01, 9.8D-13, 9.9D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.742482 1 Ce px 72 -16.652415 1 Ce fxxx
75 -16.694791 1 Ce fxyy 77 -16.694791 1 Ce fxzz
82 -13.690286 1 Ce fxxx 85 -13.633925 1 Ce fxyy
87 -13.633925 1 Ce fxzz 23 12.884348 1 Ce px
26 10.530898 1 Ce px 17 9.322224 1 Ce px
Vector 131 Occ=0.000000D+00 E= 2.458698D+01
MO Center= 1.3D-01, -2.0D-09, -2.0D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.908026 1 Ce s 4 -24.811990 1 Ce s
32 -12.955283 1 Ce dxx 35 -12.890345 1 Ce dyy
37 -12.890345 1 Ce dzz 3 12.341110 1 Ce s
2 -4.688899 1 Ce s 6 4.468824 1 Ce s
7 3.041513 1 Ce s 44 -2.726042 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 4.998876D+01
MO Center= 1.8D+00, -1.0D-13, -9.8D-14, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.932394 2 N s 122 5.679475 2 N s
118 -4.384466 2 N s 117 2.624981 2 N s
137 -2.526777 2 N dyy 139 -2.526777 2 N dzz
134 -2.486124 2 N dxx 143 -2.400603 2 N dyy
145 -2.400603 2 N dzz 26 -2.217236 1 Ce px
Vector 133 Occ=0.000000D+00 E= 6.284257D+01
MO Center= 1.3D-01, 1.1D-13, -6.0D-14, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.253947 1 Ce py 22 -6.253241 1 Ce pz
15 5.498470 1 Ce py 16 -5.497848 1 Ce pz
18 5.430336 1 Ce py 19 -5.429723 1 Ce pz
73 -5.125294 1 Ce fxxy 74 5.124714 1 Ce fxxz
78 -5.124394 1 Ce fyyy 79 5.123814 1 Ce fyyz
Vector 134 Occ=0.000000D+00 E= 6.284257D+01
MO Center= 1.3D-01, 9.9D-11, 9.9D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.253241 1 Ce py 22 6.253947 1 Ce pz
15 5.497848 1 Ce py 16 5.498470 1 Ce pz
18 5.429723 1 Ce py 19 5.430336 1 Ce pz
73 -5.124714 1 Ce fxxy 74 -5.125294 1 Ce fxxz
78 -5.123814 1 Ce fyyy 79 -5.124393 1 Ce fyyz
Vector 135 Occ=0.000000D+00 E= 6.296744D+01
MO Center= 1.2D-01, -6.7D-13, -6.7D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.312833 1 Ce px 14 7.867433 1 Ce px
17 7.530431 1 Ce px 72 -7.442419 1 Ce fxxx
75 -7.455276 1 Ce fxyy 77 -7.455276 1 Ce fxzz
82 -5.023114 1 Ce fxxx 85 -5.003894 1 Ce fxyy
87 -5.003894 1 Ce fxzz 23 4.708639 1 Ce px
Vector 136 Occ=0.000000D+00 E= 8.716123D+01
MO Center= 1.3D-01, -2.8D-10, -2.8D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.436000 1 Ce s 4 -34.246774 1 Ce s
3 24.383063 1 Ce s 32 -13.110082 1 Ce dxx
35 -13.086734 1 Ce dyy 37 -13.086734 1 Ce dzz
2 -11.040171 1 Ce s 6 3.126826 1 Ce s
7 3.013778 1 Ce s 8 -1.617557 1 Ce s
Vector 137 Occ=0.000000D+00 E= 1.345154D+02
MO Center= 1.3D-01, 5.0D-13, 4.9D-13, r^2= 6.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 11.080745 1 Ce s 5 9.733177 1 Ce s
4 -9.398186 1 Ce s 2 -6.710601 1 Ce s
32 -2.955679 1 Ce dxx 35 -2.951821 1 Ce dyy
37 -2.951821 1 Ce dzz 1 1.211184 1 Ce s
8 -0.661684 1 Ce s 7 0.567172 1 Ce s
Vector 138 Occ=0.000000D+00 E= 1.669469D+02
MO Center= 1.2D-01, -8.6D-12, -8.5D-12, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.055635 1 Ce py 16 18.823499 1 Ce pz
63 18.435365 1 Ce fxxy 68 18.435465 1 Ce fyyy
70 18.435465 1 Ce fyzz 64 18.210785 1 Ce fxxz
69 18.210884 1 Ce fyyz 71 18.210884 1 Ce fzzz
18 -15.556723 1 Ce py 19 -15.367211 1 Ce pz
Vector 139 Occ=0.000000D+00 E= 1.669469D+02
MO Center= 1.2D-01, 4.3D-14, -4.5D-14, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -19.055635 1 Ce pz 15 18.823499 1 Ce py
64 -18.435365 1 Ce fxxz 69 -18.435465 1 Ce fyyz
71 -18.435465 1 Ce fzzz 63 18.210785 1 Ce fxxy
68 18.210884 1 Ce fyyy 70 18.210884 1 Ce fyzz
19 15.556723 1 Ce pz 18 -15.367211 1 Ce py
Vector 140 Occ=0.000000D+00 E= 1.670515D+02
MO Center= 1.2D-01, 8.9D-14, 8.6D-14, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.745546 1 Ce px 62 25.919815 1 Ce fxxx
65 25.918026 1 Ce fxyy 67 25.918026 1 Ce fxzz
17 -21.802496 1 Ce px 72 15.509483 1 Ce fxxx
75 15.515383 1 Ce fxyy 77 15.515383 1 Ce fxzz
20 -10.715288 1 Ce px 82 4.327839 1 Ce fxxx
Vector 141 Occ=0.000000D+00 E= 2.551293D+02
MO Center= 1.3D-01, -3.1D-11, -3.1D-11, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.428157 1 Ce s 3 22.946016 1 Ce s
4 -21.927785 1 Ce s 2 -12.558632 1 Ce s
32 -7.365646 1 Ce dxx 35 -7.353815 1 Ce dyy
37 -7.353815 1 Ce dzz 7 1.506700 1 Ce s
8 -1.340003 1 Ce s 50 0.819959 1 Ce dxx
Vector 142 Occ=0.000000D+00 E= 4.643992D+02
MO Center= 1.3D-01, -1.0D-11, -1.0D-11, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.894412 1 Ce s 5 19.167511 1 Ce s
4 -18.354944 1 Ce s 2 -17.944715 1 Ce s
32 -5.776611 1 Ce dxx 35 -5.767494 1 Ce dyy
37 -5.767494 1 Ce dzz 1 1.918337 1 Ce s
8 -1.359160 1 Ce s 7 1.022027 1 Ce s
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-107825-perm/dft-pbe0-107825.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 702.1 date: Mon Jul 20 13:42:36 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -529.447137183086
One electron energy = -1012.541027034500
Coulomb energy = 443.460243022858
Exchange-Corr. energy = -27.940866182735
Nuclear repulsion energy = 67.574513011291
Numeric. integr. density = 35.999991101970
Total iterative time = 12.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-4.500766D+00
MO Center= 1.3D-01, -6.7D-12, -6.6D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692554 1 Ce dxy 34 -0.692420 1 Ce dxz
39 0.482164 1 Ce dxy 40 -0.482071 1 Ce dxz
45 0.175581 1 Ce dxy 46 -0.175547 1 Ce dxz
Vector 10 Occ=2.000000D+00 E=-4.491372D+00
MO Center= 1.3D-01, -1.7D-11, -1.7D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564925 1 Ce dxx 38 0.392593 1 Ce dxx
35 -0.282916 1 Ce dyy 37 -0.282916 1 Ce dzz
41 -0.196343 1 Ce dyy 43 -0.196343 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823266D+00
MO Center= 1.5D-01, 1.5D-11, 1.6D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.745513 1 Ce s 4 -0.549101 1 Ce s
8 -0.341762 1 Ce s 3 0.281789 1 Ce s
47 -0.197430 1 Ce dyy 49 -0.197430 1 Ce dzz
44 -0.185306 1 Ce dxx 50 -0.152070 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.219066D+00
MO Center= 5.0D-01, 5.2D-11, 5.2D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.442033 1 Ce px 20 0.392077 1 Ce px
14 0.328011 1 Ce px 122 0.252888 2 N s
Vector 13 Occ=2.000000D+00 E=-1.106044D+00
MO Center= 1.2D-01, 3.0D-11, 3.1D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421223 1 Ce py 25 0.421330 1 Ce pz
21 0.344052 1 Ce py 22 0.344139 1 Ce pz
15 0.280913 1 Ce py 16 0.280985 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.106044D+00
MO Center= 1.2D-01, -4.3D-12, -6.7D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421330 1 Ce py 25 -0.421223 1 Ce pz
21 0.344139 1 Ce py 22 -0.344052 1 Ce pz
15 0.280985 1 Ce py 16 -0.280913 1 Ce pz
Vector 15 Occ=2.000000D+00 E=-7.487959D-01
MO Center= 1.3D+00, -2.9D-10, -2.8D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.507272 2 N s 126 0.414672 2 N s
23 -0.374049 1 Ce px 20 -0.246305 1 Ce px
14 -0.201917 1 Ce px 50 0.168554 1 Ce dxx
118 -0.168654 2 N s
Vector 16 Occ=2.000000D+00 E=-4.939792D-01
MO Center= 1.2D+00, 6.1D-10, 6.1D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.384174 1 Ce dxy 52 0.384300 1 Ce dxz
63 0.271199 1 Ce fxxy 64 0.271288 1 Ce fxxz
124 0.234199 2 N py 125 0.234276 2 N pz
83 0.194637 1 Ce fxxy 84 0.194701 1 Ce fxxz
73 0.190128 1 Ce fxxy 74 0.190190 1 Ce fxxz
Vector 17 Occ=2.000000D+00 E=-4.939792D-01
MO Center= 1.2D+00, 7.4D-11, 7.0D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.384300 1 Ce dxy 52 -0.384174 1 Ce dxz
63 0.271288 1 Ce fxxy 64 -0.271199 1 Ce fxxz
124 0.234276 2 N py 125 -0.234199 2 N pz
83 0.194701 1 Ce fxxy 84 -0.194637 1 Ce fxxz
73 0.190190 1 Ce fxxy 74 -0.190128 1 Ce fxxz
Vector 18 Occ=2.000000D+00 E=-4.573630D-01
MO Center= 1.1D+00, -1.1D-09, -1.1D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384903 1 Ce fxyy 67 -0.384903 1 Ce fxzz
50 0.372731 1 Ce dxx 123 -0.313077 2 N px
75 -0.264639 1 Ce fxyy 77 -0.264639 1 Ce fxzz
62 0.260234 1 Ce fxxx 127 -0.245538 2 N px
130 -0.230924 2 N s 85 -0.227169 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.899683D-01
MO Center= 1.3D-01, 2.7D-10, 2.7D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.897530 1 Ce fyyz 70 0.897529 1 Ce fyzz
79 0.616811 1 Ce fyyz 80 0.616810 1 Ce fyzz
89 0.513293 1 Ce fyyz 90 0.513293 1 Ce fyzz
68 -0.298448 1 Ce fyyy 71 -0.298449 1 Ce fzzz
99 0.263803 1 Ce fyyz 100 0.263802 1 Ce fyzz
Vector 20 Occ=0.000000D+00 E=-2.899683D-01
MO Center= 1.3D-01, 5.0D-10, 5.0D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.897529 1 Ce fyyz 70 -0.897530 1 Ce fyzz
79 0.616810 1 Ce fyyz 80 -0.616811 1 Ce fyzz
89 0.513293 1 Ce fyyz 90 -0.513293 1 Ce fyzz
68 0.298449 1 Ce fyyy 71 -0.298448 1 Ce fzzz
99 0.263802 1 Ce fyyz 100 -0.263803 1 Ce fyzz
Vector 21 Occ=0.000000D+00 E=-2.848322D-01
MO Center= -1.4D-01, 3.1D-09, 3.1D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.633106 1 Ce fxyy 67 0.633106 1 Ce fxzz
75 0.426817 1 Ce fxyy 77 0.426817 1 Ce fxzz
62 -0.423683 1 Ce fxxx 50 0.376106 1 Ce dxx
85 0.344432 1 Ce fxyy 87 0.344432 1 Ce fxzz
56 0.328385 1 Ce dxx 72 -0.293894 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.827044D-01
MO Center= -3.8D-02, 8.1D-10, 7.9D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.929343 1 Ce fxyy 67 -0.929343 1 Ce fxzz
75 0.639365 1 Ce fxyy 77 -0.639365 1 Ce fxzz
85 0.540849 1 Ce fxyy 87 -0.540849 1 Ce fxzz
95 0.316727 1 Ce fxyy 97 -0.316727 1 Ce fxzz
53 -0.230286 1 Ce dyy 55 0.230286 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.826239D-01
MO Center= -3.8D-02, -1.8D-09, -1.8D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.857659 1 Ce fxyz 76 1.278217 1 Ce fxyz
86 1.081300 1 Ce fxyz 96 0.633514 1 Ce fxyz
54 -0.461428 1 Ce dyz 60 -0.337402 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.789110D-01
MO Center= -1.3D-01, -5.0D-09, -5.0D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.790533 1 Ce fxxy 64 0.790720 1 Ce fxxz
73 0.541769 1 Ce fxxy 74 0.541897 1 Ce fxxz
83 0.466932 1 Ce fxxy 84 0.467042 1 Ce fxxz
51 -0.370198 1 Ce dxy 52 -0.370285 1 Ce dxz
57 -0.313128 1 Ce dxy 58 -0.313202 1 Ce dxz
Vector 25 Occ=0.000000D+00 E=-2.789110D-01
MO Center= -1.3D-01, -3.3D-10, -3.3D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.790720 1 Ce fxxy 64 -0.790533 1 Ce fxxz
73 0.541897 1 Ce fxxy 74 -0.541769 1 Ce fxxz
83 0.467042 1 Ce fxxy 84 -0.466932 1 Ce fxxz
51 -0.370285 1 Ce dxy 52 0.370198 1 Ce dxz
57 -0.313202 1 Ce dxy 58 0.313128 1 Ce dxz
Vector 26 Occ=0.000000D+00 E=-2.552265D-01
MO Center= -6.1D-01, 8.9D-09, 8.9D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.769410 1 Ce s 26 -0.543649 1 Ce px
23 0.255189 1 Ce px 5 0.232980 1 Ce s
8 -0.192536 1 Ce s 95 0.191527 1 Ce fxyy
97 0.191527 1 Ce fxzz 4 -0.173526 1 Ce s
92 0.173918 1 Ce fxxx 130 -0.168421 2 N s
Vector 27 Occ=0.000000D+00 E=-2.411823D-01
MO Center= 2.7D-01, -5.7D-10, -5.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.467973 1 Ce dyy 55 -0.467973 1 Ce dzz
65 0.440344 1 Ce fxyy 67 -0.440344 1 Ce fxzz
59 0.419177 1 Ce dyy 61 -0.419177 1 Ce dzz
75 0.303936 1 Ce fxyy 77 -0.303936 1 Ce fxzz
85 0.241794 1 Ce fxyy 87 -0.241794 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.411644D-01
MO Center= 2.7D-01, 1.1D-10, 1.1D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.935496 1 Ce dyz 66 0.882312 1 Ce fxyz
60 0.838043 1 Ce dyz 76 0.609081 1 Ce fxyz
86 0.484616 1 Ce fxyz 36 -0.267633 1 Ce dyz
48 0.195226 1 Ce dyz 42 -0.174377 1 Ce dyz
96 0.154165 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-1.691374D-01
MO Center= -1.8D-01, -4.6D-09, -4.6D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.876193 1 Ce py 28 0.876474 1 Ce pz
30 0.501299 1 Ce py 31 0.501459 1 Ce pz
24 -0.434022 1 Ce py 25 -0.434162 1 Ce pz
93 -0.364968 1 Ce fxxy 94 -0.365085 1 Ce fxxz
57 -0.326599 1 Ce dxy 58 -0.326704 1 Ce dxz
Vector 30 Occ=0.000000D+00 E=-1.691374D-01
MO Center= -1.8D-01, -1.1D-10, -1.2D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.876474 1 Ce py 28 -0.876193 1 Ce pz
30 0.501459 1 Ce py 31 -0.501299 1 Ce pz
24 -0.434162 1 Ce py 25 0.434022 1 Ce pz
93 -0.365085 1 Ce fxxy 94 0.364968 1 Ce fxxz
57 -0.326704 1 Ce dxy 58 0.326599 1 Ce dxz
Vector 31 Occ=0.000000D+00 E=-1.166945D-01
MO Center= -5.3D-01, -2.7D-09, -2.7D-09, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.890113 1 Ce s 29 1.431480 1 Ce px
130 -1.418077 2 N s 26 1.028667 1 Ce px
92 -0.452781 1 Ce fxxx 23 -0.438677 1 Ce px
95 -0.418282 1 Ce fxyy 97 -0.418282 1 Ce fxzz
126 0.308782 2 N s 56 -0.244713 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.601667D-02
MO Center= 3.9D-01, 1.8D-08, 1.8D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.345978 1 Ce s 10 -2.636607 1 Ce s
56 -0.552006 1 Ce dxx 130 -0.542116 2 N s
59 -0.457161 1 Ce dyy 61 -0.457161 1 Ce dzz
8 -0.360317 1 Ce s 126 0.289016 2 N s
50 -0.278726 1 Ce dxx 131 0.265140 2 N px
Vector 33 Occ=0.000000D+00 E=-6.621221D-02
MO Center= 5.3D-01, -1.6D-08, -1.6D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.821881 1 Ce dxy 58 0.822237 1 Ce dxz
30 0.659212 1 Ce py 31 0.659498 1 Ce pz
51 0.517705 1 Ce dxy 52 0.517929 1 Ce dxz
27 -0.404424 1 Ce py 28 -0.404600 1 Ce pz
63 0.372142 1 Ce fxxy 64 0.372303 1 Ce fxxz
Vector 34 Occ=0.000000D+00 E=-6.621221D-02
MO Center= 5.3D-01, -1.1D-10, -1.2D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.822237 1 Ce dxy 58 -0.821881 1 Ce dxz
30 0.659498 1 Ce py 31 -0.659212 1 Ce pz
51 0.517929 1 Ce dxy 52 -0.517705 1 Ce dxz
27 -0.404600 1 Ce py 28 0.404424 1 Ce pz
63 0.372303 1 Ce fxxy 64 -0.372142 1 Ce fxxz
Vector 35 Occ=0.000000D+00 E=-1.522764D-02
MO Center= 1.0D+00, 2.8D-09, 2.8D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.029856 2 N s 9 3.720760 1 Ce s
26 2.773706 1 Ce px 131 2.107152 2 N px
56 1.605330 1 Ce dxx 126 -1.433032 2 N s
29 1.386257 1 Ce px 10 -0.900197 1 Ce s
95 -0.810473 1 Ce fxyy 97 -0.810473 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.863303D-02
MO Center= 1.7D+00, -3.0D-09, -3.0D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.265521 2 N py 133 1.265771 2 N pz
27 -1.116928 1 Ce py 28 -1.117148 1 Ce pz
93 0.594467 1 Ce fxxy 94 0.594584 1 Ce fxxz
30 -0.567760 1 Ce py 31 -0.567872 1 Ce pz
98 0.463163 1 Ce fyyy 99 0.463263 1 Ce fyyz
Vector 37 Occ=0.000000D+00 E= 1.863303D-02
MO Center= 1.7D+00, 7.2D-12, 7.8D-12, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.265771 2 N py 133 -1.265521 2 N pz
27 -1.117148 1 Ce py 28 1.116928 1 Ce pz
93 0.594584 1 Ce fxxy 94 -0.594467 1 Ce fxxz
30 -0.567872 1 Ce py 31 0.567760 1 Ce pz
98 0.463254 1 Ce fyyy 99 -0.463171 1 Ce fyyz
Vector 38 Occ=0.000000D+00 E= 5.102065D-02
MO Center= 8.7D-01, -3.8D-10, -3.7D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.771241 2 N s 9 -3.529494 1 Ce s
126 -3.292019 2 N s 29 -2.096458 1 Ce px
26 -1.924309 1 Ce px 131 -1.797130 2 N px
95 0.876296 1 Ce fxyy 97 0.876296 1 Ce fxzz
122 0.621589 2 N s 59 -0.556141 1 Ce dyy
Vector 39 Occ=0.000000D+00 E= 5.533359D-02
MO Center= 2.9D-01, 1.1D-09, 1.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.908291 1 Ce py 28 6.903796 1 Ce pz
93 -2.870023 1 Ce fxxy 94 -2.868156 1 Ce fxxz
98 -2.762604 1 Ce fyyy 99 -2.760784 1 Ce fyyz
100 -2.762581 1 Ce fyzz 101 -2.760807 1 Ce fzzz
24 -1.867692 1 Ce py 25 -1.866477 1 Ce pz
Vector 40 Occ=0.000000D+00 E= 5.533359D-02
MO Center= 2.9D-01, -2.0D-11, -2.9D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.903796 1 Ce py 28 -6.908291 1 Ce pz
93 -2.868156 1 Ce fxxy 94 2.870023 1 Ce fxxz
98 -2.760807 1 Ce fyyy 99 2.762581 1 Ce fyyz
100 -2.760784 1 Ce fyzz 101 2.762604 1 Ce fzzz
24 -1.866477 1 Ce py 25 1.867692 1 Ce pz
Vector 41 Occ=0.000000D+00 E= 7.029198D-02
MO Center= 4.3D-01, -4.6D-10, -4.6D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.314929 1 Ce s 59 -4.234911 1 Ce dyy
61 -4.234911 1 Ce dzz 56 -2.986115 1 Ce dxx
10 -2.948410 1 Ce s 26 1.613992 1 Ce px
130 -1.568374 2 N s 8 -1.306420 1 Ce s
126 -1.269162 2 N s 127 0.894297 2 N px
Vector 42 Occ=0.000000D+00 E= 9.280844D-02
MO Center= 7.5D-01, -7.7D-11, -7.7D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.054113 1 Ce s 26 6.465133 1 Ce px
92 -3.122945 1 Ce fxxx 130 -2.877326 2 N s
56 -2.809181 1 Ce dxx 95 -2.788860 1 Ce fxyy
97 -2.788860 1 Ce fxzz 126 2.793122 2 N s
131 2.774946 2 N px 23 -2.410502 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.492493D-01
MO Center= 1.2D-01, 1.3D-11, 1.3D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060770 1 Ce dyy 61 -1.060770 1 Ce dzz
112 -0.490299 1 Ce gyyyy 116 0.490299 1 Ce gzzzz
105 -0.473905 1 Ce gxxyy 107 0.473905 1 Ce gxxzz
47 -0.304937 1 Ce dyy 49 0.304937 1 Ce dzz
53 -0.187735 1 Ce dyy 55 0.187735 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.492522D-01
MO Center= 1.2D-01, -9.6D-11, -9.7D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121535 1 Ce dyz 113 -0.980584 1 Ce gyyyz
115 -0.980584 1 Ce gyzzz 106 -0.947803 1 Ce gxxyz
48 -0.609872 1 Ce dyz 54 -0.375486 1 Ce dyz
42 0.299691 1 Ce dyz 36 0.261330 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.318381D-01
MO Center= 3.7D-01, 2.9D-09, 2.9D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.236905 1 Ce dxy 58 2.237537 1 Ce dxz
27 1.343561 1 Ce py 28 1.343941 1 Ce pz
132 -1.073744 2 N py 133 -1.074048 2 N pz
108 -0.760596 1 Ce gxyyy 109 -0.760811 1 Ce gxyyz
110 -0.760596 1 Ce gxyzz 111 -0.760812 1 Ce gxzzz
Vector 46 Occ=0.000000D+00 E= 2.318381D-01
MO Center= 3.7D-01, 1.4D-10, 1.4D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.237537 1 Ce dxy 58 -2.236905 1 Ce dxz
27 1.343941 1 Ce py 28 -1.343561 1 Ce pz
132 -1.074048 2 N py 133 1.073744 2 N pz
108 -0.760812 1 Ce gxyyy 109 0.760596 1 Ce gxyyz
110 -0.760811 1 Ce gxyzz 111 0.760596 1 Ce gxzzz
Vector 47 Occ=0.000000D+00 E= 2.604124D-01
MO Center= 1.0D+00, -1.4D-09, -1.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.726830 1 Ce px 130 -14.089014 2 N s
95 -7.802564 1 Ce fxyy 97 -7.802564 1 Ce fxzz
92 -7.547892 1 Ce fxxx 23 -7.335052 1 Ce px
56 6.233744 1 Ce dxx 131 5.005563 2 N px
126 -4.252154 2 N s 9 3.774121 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.396110D-01
MO Center= 4.2D-01, -6.2D-10, -6.3D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.052667 1 Ce px 92 -4.961886 1 Ce fxxx
9 -3.296594 1 Ce s 95 -3.177185 1 Ce fxyy
97 -3.177185 1 Ce fxzz 130 -2.784883 2 N s
59 2.275747 1 Ce dyy 61 2.275747 1 Ce dzz
23 -1.889651 1 Ce px 131 1.393007 2 N px
Vector 49 Occ=0.000000D+00 E= 3.443636D-01
MO Center= 2.1D-01, -4.1D-11, -4.0D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909397 1 Ce fxyy 97 -1.909397 1 Ce fxzz
65 -0.485998 1 Ce fxyy 67 0.485998 1 Ce fxzz
85 -0.286097 1 Ce fxyy 87 0.286097 1 Ce fxzz
75 -0.235100 1 Ce fxyy 77 0.235100 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.443861D-01
MO Center= 2.1D-01, 8.9D-11, 8.9D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.818784 1 Ce fxyz 66 -0.972055 1 Ce fxyz
86 -0.572359 1 Ce fxyz 76 -0.470344 1 Ce fxyz
106 -0.193340 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.559862D-01
MO Center= 1.1D-01, 1.2D-11, 1.2D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.711233 1 Ce fyyz 100 -1.714179 1 Ce fyzz
98 0.571185 1 Ce fyyy 101 -0.570203 1 Ce fzzz
69 -0.413720 1 Ce fyyz 70 0.414432 1 Ce fyzz
89 -0.240446 1 Ce fyyz 90 0.240860 1 Ce fyzz
79 -0.196743 1 Ce fyyz 80 0.197081 1 Ce fyzz
Vector 52 Occ=0.000000D+00 E= 3.559862D-01
MO Center= 1.1D-01, 1.9D-11, 1.9D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.714179 1 Ce fyyz 100 1.711233 1 Ce fyzz
98 -0.570203 1 Ce fyyy 101 -0.571185 1 Ce fzzz
69 -0.414432 1 Ce fyyz 70 -0.413720 1 Ce fyzz
89 -0.240860 1 Ce fyyz 90 -0.240446 1 Ce fyzz
79 -0.197081 1 Ce fyyz 80 -0.196743 1 Ce fyzz
Vector 53 Occ=0.000000D+00 E= 4.956278D-01
MO Center= -1.3D-01, 7.3D-09, 7.3D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.127997 1 Ce s 126 6.500538 2 N s
56 -6.056364 1 Ce dxx 59 -3.963094 1 Ce dyy
61 -3.963094 1 Ce dzz 92 -3.393648 1 Ce fxxx
127 -2.824141 2 N px 8 -1.999836 1 Ce s
10 -1.935291 1 Ce s 50 -1.774574 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.047606D-01
MO Center= 1.7D-01, -4.9D-09, -4.9D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.118483 1 Ce fxxy 94 2.119217 1 Ce fxxz
27 1.300936 1 Ce py 28 1.301387 1 Ce pz
57 1.115388 1 Ce dxy 58 1.115774 1 Ce dxz
98 -0.959341 1 Ce fyyy 99 -0.959543 1 Ce fyyz
100 -0.959211 1 Ce fyzz 101 -0.959673 1 Ce fzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce 0.246134 0.000000 0.000000 0.006870 0.000000 0.000000
2 N 3.353814 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 721.7 date: Mon Jul 20 13:42:55 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -529.447154044667
One electron energy = -1011.662245086155
Coulomb energy = 443.005806507964
Exchange-Corr. energy = -27.933122245341
Nuclear repulsion energy = 67.142406778864
Numeric. integr. density = 36.000006499954
Total iterative time = 11.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-4.502423D+00
MO Center= 1.2D-01, -3.8D-12, -3.7D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692570 1 Ce dxy 34 -0.692481 1 Ce dxz
39 0.482155 1 Ce dxy 40 -0.482093 1 Ce dxz
45 0.175534 1 Ce dxy 46 -0.175512 1 Ce dxz
Vector 10 Occ=2.000000D+00 E=-4.492955D+00
MO Center= 1.2D-01, -3.8D-12, -3.6D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564953 1 Ce dxx 38 0.392654 1 Ce dxx
35 -0.282954 1 Ce dyy 37 -0.282954 1 Ce dzz
41 -0.196360 1 Ce dyy 43 -0.196360 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823426D+00
MO Center= 1.4D-01, 1.8D-10, 1.9D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.746104 1 Ce s 4 -0.549572 1 Ce s
8 -0.342446 1 Ce s 3 0.282023 1 Ce s
47 -0.197901 1 Ce dyy 49 -0.197901 1 Ce dzz
44 -0.185400 1 Ce dxx 50 -0.152028 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.215670D+00
MO Center= 4.9D-01, 2.7D-11, 2.7D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.444852 1 Ce px 20 0.391473 1 Ce px
14 0.328668 1 Ce px 122 0.251152 2 N s
Vector 13 Occ=2.000000D+00 E=-1.106861D+00
MO Center= 1.1D-01, -2.3D-10, -2.3D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421583 1 Ce py 25 0.421677 1 Ce pz
21 0.344492 1 Ce py 22 0.344568 1 Ce pz
15 0.281101 1 Ce py 16 0.281163 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.106861D+00
MO Center= 1.1D-01, -8.0D-12, -1.0D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421677 1 Ce py 25 -0.421583 1 Ce pz
21 0.344568 1 Ce py 22 -0.344492 1 Ce pz
15 0.281163 1 Ce py 16 -0.281101 1 Ce pz
Vector 15 Occ=2.000000D+00 E=-7.512043D-01
MO Center= 1.3D+00, -1.1D-10, -1.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.508271 2 N s 126 0.414255 2 N s
23 -0.370938 1 Ce px 20 -0.245962 1 Ce px
14 -0.201529 1 Ce px 50 0.168715 1 Ce dxx
118 -0.169151 2 N s
Vector 16 Occ=2.000000D+00 E=-4.911978D-01
MO Center= 1.2D+00, 2.9D-10, 2.9D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.382457 1 Ce dxy 52 0.382573 1 Ce dxz
63 0.271224 1 Ce fxxy 64 0.271306 1 Ce fxxz
124 0.234004 2 N py 125 0.234076 2 N pz
83 0.193195 1 Ce fxxy 84 0.193253 1 Ce fxxz
73 0.190022 1 Ce fxxy 74 0.190080 1 Ce fxxz
Vector 17 Occ=2.000000D+00 E=-4.911978D-01
MO Center= 1.2D+00, 4.3D-11, 3.9D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.382573 1 Ce dxy 52 -0.382457 1 Ce dxz
63 0.271306 1 Ce fxxy 64 -0.271224 1 Ce fxxz
124 0.234076 2 N py 125 -0.234004 2 N pz
83 0.193253 1 Ce fxxy 84 -0.193195 1 Ce fxxz
73 0.190080 1 Ce fxxy 74 -0.190022 1 Ce fxxz
Vector 18 Occ=2.000000D+00 E=-4.560663D-01
MO Center= 1.1D+00, -5.3D-10, -5.3D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384711 1 Ce fxyy 67 -0.384711 1 Ce fxzz
50 0.371875 1 Ce dxx 123 -0.313933 2 N px
75 -0.263594 1 Ce fxyy 77 -0.263594 1 Ce fxzz
62 0.260058 1 Ce fxxx 127 -0.246478 2 N px
130 -0.228602 2 N s 85 -0.226354 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.915263D-01
MO Center= 1.2D-01, 2.1D-10, 2.0D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.897388 1 Ce fyyz 70 0.898123 1 Ce fyzz
79 0.616669 1 Ce fyyz 80 0.617174 1 Ce fyzz
89 0.513041 1 Ce fyyz 90 0.513461 1 Ce fyzz
68 -0.298661 1 Ce fyyy 71 -0.298417 1 Ce fzzz
99 0.263005 1 Ce fyyz 100 0.263220 1 Ce fyzz
Vector 20 Occ=0.000000D+00 E=-2.915263D-01
MO Center= 1.2D-01, 2.7D-10, 2.7D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.898123 1 Ce fyyz 70 -0.897388 1 Ce fyzz
79 0.617174 1 Ce fyyz 80 -0.616669 1 Ce fyzz
89 0.513461 1 Ce fyyz 90 -0.513041 1 Ce fyzz
68 0.298417 1 Ce fyyy 71 -0.298661 1 Ce fzzz
99 0.263220 1 Ce fyyz 100 -0.263005 1 Ce fyzz
Vector 21 Occ=0.000000D+00 E=-2.862188D-01
MO Center= -1.5D-01, 1.3D-09, 1.3D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.634574 1 Ce fxyy 67 0.634574 1 Ce fxzz
75 0.427817 1 Ce fxyy 77 0.427817 1 Ce fxzz
62 -0.424653 1 Ce fxxx 50 0.374651 1 Ce dxx
85 0.344508 1 Ce fxyy 87 0.344508 1 Ce fxzz
56 0.326304 1 Ce dxx 72 -0.294557 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.840965D-01
MO Center= -4.8D-02, 4.2D-10, 4.1D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.930777 1 Ce fxyy 67 -0.930777 1 Ce fxzz
75 0.640302 1 Ce fxyy 77 -0.640302 1 Ce fxzz
85 0.541335 1 Ce fxyy 87 -0.541335 1 Ce fxzz
95 0.316362 1 Ce fxyy 97 -0.316362 1 Ce fxzz
53 -0.229372 1 Ce dyy 55 0.229372 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.840161D-01
MO Center= -4.8D-02, -9.3D-10, -9.1D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.860550 1 Ce fxyz 76 1.280106 1 Ce fxyz
86 1.082284 1 Ce fxyz 96 0.632789 1 Ce fxyz
54 -0.459587 1 Ce dyz 60 -0.334299 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.802156D-01
MO Center= -1.4D-01, -1.8D-09, -1.8D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.791876 1 Ce fxxy 64 0.792031 1 Ce fxxz
73 0.542625 1 Ce fxxy 74 0.542732 1 Ce fxxz
83 0.467118 1 Ce fxxy 84 0.467210 1 Ce fxxz
51 -0.369604 1 Ce dxy 52 -0.369677 1 Ce dxz
57 -0.310917 1 Ce dxy 58 -0.310978 1 Ce dxz
Vector 25 Occ=0.000000D+00 E=-2.802156D-01
MO Center= -1.4D-01, -1.6D-10, -1.6D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.792031 1 Ce fxxy 64 -0.791876 1 Ce fxxz
73 0.542732 1 Ce fxxy 74 -0.542625 1 Ce fxxz
83 0.467210 1 Ce fxxy 84 -0.467118 1 Ce fxxz
51 -0.369677 1 Ce dxy 52 0.369604 1 Ce dxz
57 -0.310978 1 Ce dxy 58 0.310917 1 Ce dxz
Vector 26 Occ=0.000000D+00 E=-2.559118D-01
MO Center= -6.1D-01, 4.2D-09, 4.2D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.766273 1 Ce s 26 -0.548208 1 Ce px
23 0.255833 1 Ce px 5 0.233313 1 Ce s
8 -0.192664 1 Ce s 95 0.192182 1 Ce fxyy
97 0.192182 1 Ce fxzz 92 0.176745 1 Ce fxxx
4 -0.173707 1 Ce s 130 -0.164647 2 N s
Vector 27 Occ=0.000000D+00 E=-2.418475D-01
MO Center= 2.5D-01, -2.8D-10, -2.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.468859 1 Ce dyy 55 -0.468859 1 Ce dzz
65 0.438469 1 Ce fxyy 67 -0.438469 1 Ce fxzz
59 0.419034 1 Ce dyy 61 -0.419034 1 Ce dzz
75 0.302609 1 Ce fxyy 77 -0.302609 1 Ce fxzz
85 0.240201 1 Ce fxyy 87 -0.240201 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.418295D-01
MO Center= 2.5D-01, 1.1D-10, 1.0D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.937288 1 Ce dyz 66 0.878531 1 Ce fxyz
60 0.837769 1 Ce dyz 76 0.606403 1 Ce fxyz
86 0.481409 1 Ce fxyz 36 -0.268199 1 Ce dyz
48 0.196028 1 Ce dyz 42 -0.174811 1 Ce dyz
96 0.150415 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-1.698993D-01
MO Center= -1.9D-01, -2.6D-09, -2.6D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.875983 1 Ce py 28 0.876218 1 Ce pz
30 0.496397 1 Ce py 31 0.496530 1 Ce pz
24 -0.433263 1 Ce py 25 -0.433379 1 Ce pz
93 -0.363277 1 Ce fxxy 94 -0.363375 1 Ce fxxz
57 -0.333164 1 Ce dxy 58 -0.333253 1 Ce dxz
Vector 30 Occ=0.000000D+00 E=-1.698993D-01
MO Center= -1.9D-01, -7.8D-11, -8.8D-11, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.876218 1 Ce py 28 -0.875983 1 Ce pz
30 0.496530 1 Ce py 31 -0.496397 1 Ce pz
24 -0.433379 1 Ce py 25 0.433263 1 Ce pz
93 -0.363375 1 Ce fxxy 94 0.363277 1 Ce fxxz
57 -0.333253 1 Ce dxy 58 0.333164 1 Ce dxz
Vector 31 Occ=0.000000D+00 E=-1.179733D-01
MO Center= -5.5D-01, -1.0D-09, -1.0D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.856635 1 Ce s 29 1.413512 1 Ce px
130 -1.384244 2 N s 26 1.010987 1 Ce px
92 -0.447505 1 Ce fxxx 23 -0.438986 1 Ce px
95 -0.413143 1 Ce fxyy 97 -0.413143 1 Ce fxzz
126 0.325402 2 N s 56 -0.258635 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.610939D-02
MO Center= 3.8D-01, 9.1D-09, 9.2D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.322329 1 Ce s 10 -2.634387 1 Ce s
56 -0.550392 1 Ce dxx 130 -0.523440 2 N s
59 -0.455244 1 Ce dyy 61 -0.455244 1 Ce dzz
8 -0.358318 1 Ce s 126 0.287039 2 N s
50 -0.279280 1 Ce dxx 131 0.265662 2 N px
Vector 33 Occ=0.000000D+00 E=-6.860770D-02
MO Center= 5.2D-01, -7.7D-09, -7.7D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.807624 1 Ce dxy 58 0.807946 1 Ce dxz
30 0.655411 1 Ce py 31 0.655672 1 Ce pz
51 0.518783 1 Ce dxy 52 0.518990 1 Ce dxz
27 -0.369019 1 Ce py 28 -0.369166 1 Ce pz
63 0.368580 1 Ce fxxy 64 0.368727 1 Ce fxxz
Vector 34 Occ=0.000000D+00 E=-6.860770D-02
MO Center= 5.2D-01, -5.0D-11, -7.0D-11, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.807946 1 Ce dxy 58 -0.807624 1 Ce dxz
30 0.655672 1 Ce py 31 -0.655411 1 Ce pz
51 0.518990 1 Ce dxy 52 -0.518783 1 Ce dxz
27 -0.369166 1 Ce py 28 0.369019 1 Ce pz
63 0.368727 1 Ce fxxy 64 -0.368580 1 Ce fxxz
Vector 35 Occ=0.000000D+00 E=-1.608320D-02
MO Center= 9.9D-01, 1.0D-09, 1.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.990996 2 N s 9 3.746536 1 Ce s
26 2.727657 1 Ce px 131 2.067629 2 N px
56 1.595148 1 Ce dxx 126 -1.442144 2 N s
29 1.413065 1 Ce px 10 -0.896313 1 Ce s
95 -0.794793 1 Ce fxyy 97 -0.794793 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.916136D-02
MO Center= 1.7D+00, -1.2D-09, -1.2D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.260115 2 N py 133 1.260679 2 N pz
27 -1.112907 1 Ce py 28 -1.113406 1 Ce pz
93 0.588528 1 Ce fxxy 94 0.588792 1 Ce fxxz
30 -0.561382 1 Ce py 31 -0.561634 1 Ce pz
98 0.462099 1 Ce fyyy 99 0.462315 1 Ce fyyz
Vector 37 Occ=0.000000D+00 E= 1.916136D-02
MO Center= 1.7D+00, 5.4D-12, 7.5D-12, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.260679 2 N py 133 -1.260115 2 N pz
27 -1.113406 1 Ce py 28 1.112907 1 Ce pz
93 0.588792 1 Ce fxxy 94 -0.588528 1 Ce fxxz
30 -0.561634 1 Ce py 31 0.561382 1 Ce pz
98 0.462306 1 Ce fyyy 99 -0.462107 1 Ce fyyz
Vector 38 Occ=0.000000D+00 E= 5.071862D-02
MO Center= 8.6D-01, 1.3D-09, 1.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.690442 2 N s 9 -3.583054 1 Ce s
126 -3.294218 2 N s 29 -2.094912 1 Ce px
26 -1.854453 1 Ce px 131 -1.769048 2 N px
95 0.848332 1 Ce fxyy 97 0.848332 1 Ce fxzz
122 0.619635 2 N s 10 -0.516453 1 Ce s
Vector 39 Occ=0.000000D+00 E= 5.468921D-02
MO Center= 2.7D-01, -1.1D-09, -1.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.890999 1 Ce py 28 6.892101 1 Ce pz
93 -2.863237 1 Ce fxxy 94 -2.863694 1 Ce fxxz
98 -2.756063 1 Ce fyyy 99 -2.756483 1 Ce fyyz
100 -2.756042 1 Ce fyzz 101 -2.756504 1 Ce fzzz
24 -1.864061 1 Ce py 25 -1.864359 1 Ce pz
Vector 40 Occ=0.000000D+00 E= 5.468921D-02
MO Center= 2.7D-01, -6.8D-12, -1.8D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.892101 1 Ce py 28 -6.890999 1 Ce pz
93 -2.863694 1 Ce fxxy 94 2.863237 1 Ce fxxz
98 -2.756504 1 Ce fyyy 99 2.756042 1 Ce fyyz
100 -2.756483 1 Ce fyzz 101 2.756063 1 Ce fzzz
24 -1.864359 1 Ce py 25 1.864061 1 Ce pz
Vector 41 Occ=0.000000D+00 E= 6.974851D-02
MO Center= 4.8D-01, -5.6D-10, -5.6D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.103004 1 Ce s 59 -4.214473 1 Ce dyy
61 -4.214473 1 Ce dzz 56 -2.959481 1 Ce dxx
10 -2.909181 1 Ce s 26 1.475085 1 Ce px
130 -1.447819 2 N s 8 -1.298135 1 Ce s
126 -1.282497 2 N s 127 0.896143 2 N px
Vector 42 Occ=0.000000D+00 E= 9.217830D-02
MO Center= 7.4D-01, -6.2D-11, -6.2D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.379992 1 Ce s 26 6.508908 1 Ce px
92 -3.107139 1 Ce fxxx 130 -2.915157 2 N s
56 -2.838775 1 Ce dxx 95 -2.787665 1 Ce fxyy
97 -2.787665 1 Ce fxzz 131 2.764826 2 N px
126 2.703407 2 N s 23 -2.401645 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.487439D-01
MO Center= 1.0D-01, 7.3D-12, 7.1D-12, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060877 1 Ce dyy 61 -1.060877 1 Ce dzz
112 -0.489675 1 Ce gyyyy 116 0.489675 1 Ce gzzzz
105 -0.472713 1 Ce gxxyy 107 0.472713 1 Ce gxxzz
47 -0.304796 1 Ce dyy 49 0.304796 1 Ce dzz
53 -0.188201 1 Ce dyy 55 0.188201 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.487461D-01
MO Center= 1.0D-01, -3.7D-11, -3.8D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121750 1 Ce dyz 113 -0.979334 1 Ce gyyyz
115 -0.979334 1 Ce gyzzz 106 -0.945417 1 Ce gxxyz
48 -0.609588 1 Ce dyz 54 -0.376420 1 Ce dyz
42 0.299529 1 Ce dyz 36 0.261297 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.306153D-01
MO Center= 3.6D-01, 1.4D-09, 1.4D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.229169 1 Ce dxy 58 2.229769 1 Ce dxz
27 1.332801 1 Ce py 28 1.333159 1 Ce pz
132 -1.063621 2 N py 133 -1.063907 2 N pz
108 -0.760423 1 Ce gxyyy 109 -0.760628 1 Ce gxyyz
110 -0.760423 1 Ce gxyzz 111 -0.760628 1 Ce gxzzz
Vector 46 Occ=0.000000D+00 E= 2.306153D-01
MO Center= 3.6D-01, 8.2D-11, 8.2D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.229769 1 Ce dxy 58 -2.229169 1 Ce dxz
27 1.333159 1 Ce py 28 -1.332801 1 Ce pz
132 -1.063907 2 N py 133 1.063621 2 N pz
108 -0.760628 1 Ce gxyyy 109 0.760423 1 Ce gxyyz
110 -0.760628 1 Ce gxyzz 111 0.760423 1 Ce gxzzz
Vector 47 Occ=0.000000D+00 E= 2.596211D-01
MO Center= 9.8D-01, -6.6D-10, -6.6D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.553211 1 Ce px 130 -13.917444 2 N s
95 -7.747232 1 Ce fxyy 97 -7.747232 1 Ce fxzz
92 -7.443769 1 Ce fxxx 23 -7.263913 1 Ce px
56 6.216413 1 Ce dxx 131 4.950856 2 N px
126 -4.297920 2 N s 9 3.790697 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.343366D-01
MO Center= 4.3D-01, -2.3D-10, -2.3D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.294635 1 Ce px 92 -5.026752 1 Ce fxxx
95 -3.270529 1 Ce fxyy 97 -3.270529 1 Ce fxzz
9 -3.232159 1 Ce s 130 -2.889482 2 N s
59 2.276988 1 Ce dyy 61 2.276988 1 Ce dzz
23 -1.991947 1 Ce px 131 1.444259 2 N px
Vector 49 Occ=0.000000D+00 E= 3.439399D-01
MO Center= 2.0D-01, -3.2D-11, -3.2D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909572 1 Ce fxyy 97 -1.909572 1 Ce fxzz
65 -0.485270 1 Ce fxyy 67 0.485270 1 Ce fxzz
85 -0.285295 1 Ce fxyy 87 0.285295 1 Ce fxzz
75 -0.234592 1 Ce fxyy 77 0.234592 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.439620D-01
MO Center= 2.0D-01, 3.4D-11, 3.4D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.819135 1 Ce fxyz 66 -0.970600 1 Ce fxyz
86 -0.570755 1 Ce fxyz 76 -0.469326 1 Ce fxyz
106 -0.198863 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.553255D-01
MO Center= 9.5D-02, 6.2D-13, 5.9D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.710525 1 Ce fyyz 100 -1.714613 1 Ce fyzz
98 0.571355 1 Ce fyyy 101 -0.569992 1 Ce fzzz
69 -0.413332 1 Ce fyyz 70 0.414320 1 Ce fyzz
89 -0.239701 1 Ce fyyz 90 0.240274 1 Ce fyzz
79 -0.196533 1 Ce fyyz 80 0.197003 1 Ce fyzz
Vector 52 Occ=0.000000D+00 E= 3.553255D-01
MO Center= 9.5D-02, 3.9D-12, 3.9D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.714613 1 Ce fyyz 100 1.710525 1 Ce fyzz
98 -0.569992 1 Ce fyyy 101 -0.571355 1 Ce fzzz
69 -0.414320 1 Ce fyyz 70 -0.413332 1 Ce fyzz
89 -0.240274 1 Ce fyyz 90 -0.239701 1 Ce fyzz
79 -0.197003 1 Ce fyyz 80 -0.196533 1 Ce fyzz
Vector 53 Occ=0.000000D+00 E= 4.958683D-01
MO Center= -1.5D-01, 5.0D-09, 5.0D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.149019 1 Ce s 126 6.436362 2 N s
56 -6.039567 1 Ce dxx 59 -3.965415 1 Ce dyy
61 -3.965415 1 Ce dzz 92 -3.386789 1 Ce fxxx
127 -2.808867 2 N px 8 -1.994212 1 Ce s
10 -1.934195 1 Ce s 50 -1.743178 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.027893D-01
MO Center= 1.7D-01, -2.7D-09, -2.7D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.113120 1 Ce fxxy 94 2.114007 1 Ce fxxz
27 1.252937 1 Ce py 28 1.253463 1 Ce pz
57 1.104543 1 Ce dxy 58 1.105007 1 Ce dxz
98 -0.936850 1 Ce fyyy 99 -0.937120 1 Ce fyyz
100 -0.936727 1 Ce fyzz 101 -0.937243 1 Ce fzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce 0.226134 0.000000 0.000000 -0.006554 -0.000000 -0.000000
2 N 3.353814 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 740.6 date: Mon Jul 20 13:43:14 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -529.447187134392
One electron energy = -1012.099768930654
Coulomb energy = 443.232143979830
Exchange-Corr. energy = -27.936982595210
Nuclear repulsion energy = 67.357420411642
Numeric. integr. density = 36.000007404086
Total iterative time = 9.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-4.501589D+00
MO Center= 1.2D-01, 5.3D-03, -9.1D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.979314 1 Ce dxy 39 0.681796 1 Ce dxy
45 0.248245 1 Ce dxy
Vector 10 Occ=2.000000D+00 E=-4.492162D+00
MO Center= 1.2D-01, 5.3D-03, -5.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564934 1 Ce dxx 38 0.392619 1 Ce dxx
35 -0.282925 1 Ce dyy 37 -0.282931 1 Ce dzz
41 -0.196347 1 Ce dyy 43 -0.196351 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823335D+00
MO Center= 1.4D-01, 5.2D-03, -2.1D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.745813 1 Ce s 4 -0.549340 1 Ce s
8 -0.342110 1 Ce s 3 0.281908 1 Ce s
47 -0.197669 1 Ce dyy 49 -0.197668 1 Ce dzz
44 -0.185351 1 Ce dxx 50 -0.152055 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.217359D+00
MO Center= 4.9D-01, 4.1D-03, 2.6D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.443427 1 Ce px 20 0.391750 1 Ce px
14 0.328331 1 Ce px 122 0.252029 2 N s
Vector 13 Occ=2.000000D+00 E=-1.106448D+00
MO Center= 1.2D-01, 5.3D-03, 1.0D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.596022 1 Ce pz 22 0.486929 1 Ce pz
16 0.397450 1 Ce pz 13 0.155294 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.106448D+00
MO Center= 1.2D-01, 5.3D-03, -8.3D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.596019 1 Ce py 21 0.486927 1 Ce py
15 0.397448 1 Ce py 12 0.155294 1 Ce py
Vector 15 Occ=2.000000D+00 E=-7.500089D-01
MO Center= 1.3D+00, 1.7D-03, -9.2D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.507766 2 N s 126 0.414467 2 N s
23 -0.372495 1 Ce px 20 -0.246139 1 Ce px
14 -0.201734 1 Ce px 50 0.168639 1 Ce dxx
118 -0.168902 2 N s
Vector 16 Occ=2.000000D+00 E=-4.925832D-01
MO Center= 1.2D+00, 1.7D-03, -1.1D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.542171 1 Ce dxz 64 0.383607 1 Ce fxxz
125 0.331121 2 N pz 84 0.274274 1 Ce fxxz
74 0.268845 1 Ce fxxz 129 0.267183 2 N pz
58 0.252522 1 Ce dxz 121 0.219943 2 N pz
34 -0.165195 1 Ce dxz
Vector 17 Occ=2.000000D+00 E=-4.925831D-01
MO Center= 1.2D+00, 1.7D-03, 1.1D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.542162 1 Ce dxy 63 0.383593 1 Ce fxxy
124 0.331119 2 N py 83 0.274263 1 Ce fxxy
73 0.268835 1 Ce fxxy 128 0.267181 2 N py
57 0.252518 1 Ce dxy 120 0.219942 2 N py
33 -0.165192 1 Ce dxy
Vector 18 Occ=2.000000D+00 E=-4.567122D-01
MO Center= 1.1D+00, 2.4D-03, -2.1D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384784 1 Ce fxyy 67 -0.384805 1 Ce fxzz
50 0.372319 1 Ce dxx 123 -0.313507 2 N px
75 -0.264091 1 Ce fxyy 77 -0.264105 1 Ce fxzz
62 0.260137 1 Ce fxxx 127 -0.246014 2 N px
130 -0.229748 2 N s 85 -0.226729 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.907437D-01
MO Center= 1.2D-01, 5.3D-03, 2.1D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.269382 1 Ce fyzz 80 0.872328 1 Ce fyzz
90 0.725834 1 Ce fyzz 68 -0.422103 1 Ce fyyy
100 0.372565 1 Ce fyzz 78 -0.290091 1 Ce fyyy
88 -0.241352 1 Ce fyyy
Vector 20 Occ=0.000000D+00 E=-2.907437D-01
MO Center= 1.2D-01, 5.3D-03, -2.0D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.269373 1 Ce fyyz 79 0.872322 1 Ce fyyz
89 0.725829 1 Ce fyyz 71 -0.422112 1 Ce fzzz
99 0.372562 1 Ce fyyz 81 -0.290097 1 Ce fzzz
91 -0.241357 1 Ce fzzz
Vector 21 Occ=0.000000D+00 E=-2.855240D-01
MO Center= -1.4D-01, 5.8D-03, 7.6D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.633786 1 Ce fxyy 67 0.633893 1 Ce fxzz
75 0.427283 1 Ce fxyy 77 0.427357 1 Ce fxzz
62 -0.424168 1 Ce fxxx 50 0.375379 1 Ce dxx
85 0.344442 1 Ce fxyy 87 0.344504 1 Ce fxzz
56 0.327343 1 Ce dxx 72 -0.294220 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.833966D-01
MO Center= -4.3D-02, 5.9D-03, -2.0D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.930052 1 Ce fxyy 67 -0.930010 1 Ce fxzz
75 0.639828 1 Ce fxyy 77 -0.639800 1 Ce fxzz
85 0.541087 1 Ce fxyy 87 -0.541065 1 Ce fxzz
95 0.316542 1 Ce fxyy 97 -0.316538 1 Ce fxzz
53 -0.229849 1 Ce dyy 55 0.229834 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.833162D-01
MO Center= -4.3D-02, 6.0D-03, 6.6D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859047 1 Ce fxyz 76 1.279122 1 Ce fxyz
86 1.081760 1 Ce fxyz 96 0.633143 1 Ce fxyz
54 -0.460534 1 Ce dyz 60 -0.335872 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.795602D-01
MO Center= -1.3D-01, 6.0D-03, 6.1D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.119037 1 Ce fxxz 74 0.766855 1 Ce fxxz
84 0.660535 1 Ce fxxz 52 -0.523169 1 Ce dxz
58 -0.441309 1 Ce dxz 94 0.358678 1 Ce fxxz
71 -0.279993 1 Ce fzzz 69 -0.275516 1 Ce fyyz
81 -0.191913 1 Ce fzzz 79 -0.188785 1 Ce fyyz
Vector 25 Occ=0.000000D+00 E=-2.795601D-01
MO Center= -1.3D-01, 6.2D-03, -6.3D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.119019 1 Ce fxxy 73 0.766842 1 Ce fxxy
83 0.660525 1 Ce fxxy 51 -0.523166 1 Ce dxy
57 -0.441308 1 Ce dxy 93 0.358672 1 Ce fxxy
68 -0.279987 1 Ce fyyy 70 -0.275517 1 Ce fyzz
78 -0.191908 1 Ce fyyy 80 -0.188785 1 Ce fyzz
Vector 26 Occ=0.000000D+00 E=-2.555697D-01
MO Center= -6.1D-01, 7.6D-03, 1.9D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.767851 1 Ce s 26 -0.545938 1 Ce px
23 0.255513 1 Ce px 5 0.233150 1 Ce s
8 -0.192602 1 Ce s 95 0.191845 1 Ce fxyy
97 0.191846 1 Ce fxzz 92 0.175346 1 Ce fxxx
4 -0.173619 1 Ce s 130 -0.166521 2 N s
Vector 27 Occ=0.000000D+00 E=-2.415124D-01
MO Center= 2.6D-01, 4.9D-03, -2.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.468401 1 Ce dyy 55 -0.468406 1 Ce dzz
65 0.439417 1 Ce fxyy 67 -0.439430 1 Ce fxzz
59 0.419100 1 Ce dyy 61 -0.419104 1 Ce dzz
75 0.303280 1 Ce fxyy 77 -0.303289 1 Ce fxzz
85 0.241003 1 Ce fxyy 87 -0.241010 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.414943D-01
MO Center= 2.6D-01, 4.9D-03, -1.9D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.936372 1 Ce dyz 66 0.880457 1 Ce fxyz
60 0.837900 1 Ce dyz 76 0.607767 1 Ce fxyz
86 0.483031 1 Ce fxyz 36 -0.267910 1 Ce dyz
48 0.195622 1 Ce dyz 42 -0.174590 1 Ce dyz
96 0.152306 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-1.695166D-01
MO Center= -1.9D-01, 6.3D-03, 1.0D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.239174 1 Ce pz 31 0.705598 1 Ce pz
25 -0.613359 1 Ce pz 94 -0.515040 1 Ce fxxz
58 -0.466596 1 Ce dxz 99 -0.460814 1 Ce fyyz
101 -0.460764 1 Ce fzzz 64 -0.288612 1 Ce fxxz
52 -0.262299 1 Ce dxz 74 -0.203155 1 Ce fxxz
Vector 30 Occ=0.000000D+00 E=-1.695166D-01
MO Center= -1.9D-01, 6.4D-03, -1.1D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.239167 1 Ce py 30 0.705595 1 Ce py
24 -0.613356 1 Ce py 93 -0.515036 1 Ce fxxy
57 -0.466589 1 Ce dxy 98 -0.460762 1 Ce fyyy
100 -0.460811 1 Ce fyzz 63 -0.288604 1 Ce fxxy
51 -0.262295 1 Ce dxy 73 -0.203149 1 Ce fxxy
Vector 31 Occ=0.000000D+00 E=-1.173333D-01
MO Center= -5.4D-01, 7.4D-03, -5.9D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.873450 1 Ce s 29 1.422483 1 Ce px
130 -1.401065 2 N s 26 1.019758 1 Ce px
92 -0.450123 1 Ce fxxx 23 -0.438822 1 Ce px
95 -0.415707 1 Ce fxyy 97 -0.415706 1 Ce fxzz
126 0.317163 2 N s 56 -0.251731 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.606307D-02
MO Center= 3.9D-01, 4.3D-03, 9.7D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.334042 1 Ce s 10 -2.635492 1 Ce s
56 -0.551217 1 Ce dxx 130 -0.532653 2 N s
59 -0.456200 1 Ce dyy 61 -0.456199 1 Ce dzz
8 -0.359312 1 Ce s 126 0.288042 2 N s
50 -0.279025 1 Ce dxx 131 0.265406 2 N px
Vector 33 Occ=0.000000D+00 E=-6.741656D-02
MO Center= 5.3D-01, 4.0D-03, 1.2D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.152435 1 Ce dxz 31 0.929695 1 Ce pz
52 0.733090 1 Ce dxz 28 -0.546766 1 Ce pz
64 0.523891 1 Ce fxxz 133 -0.478408 2 N pz
129 -0.435278 2 N pz 74 0.364590 1 Ce fxxz
84 0.283781 1 Ce fxxz 99 0.284968 1 Ce fyyz
Vector 34 Occ=0.000000D+00 E=-6.741650D-02
MO Center= 5.3D-01, 4.1D-03, -1.3D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.152417 1 Ce dxy 30 0.929691 1 Ce py
51 0.733079 1 Ce dxy 27 -0.546765 1 Ce py
63 0.523875 1 Ce fxxy 132 -0.478405 2 N py
128 -0.435276 2 N py 73 0.364580 1 Ce fxxy
83 0.283774 1 Ce fxxy 98 0.284896 1 Ce fyyy
Vector 35 Occ=0.000000D+00 E=-1.565400D-02
MO Center= 1.0D+00, 2.4D-03, 6.9D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.010573 2 N s 9 3.733881 1 Ce s
26 2.750960 1 Ce px 131 2.087364 2 N px
56 1.600370 1 Ce dxx 126 -1.437936 2 N s
29 1.399787 1 Ce px 10 -0.898269 1 Ce s
95 -0.802692 1 Ce fxyy 97 -0.802696 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.889726D-02
MO Center= 1.7D+00, 1.7D-04, -3.0D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.786178 2 N pz 28 -1.576780 1 Ce pz
94 0.836537 1 Ce fxxz 31 -0.798578 1 Ce pz
99 0.654296 1 Ce fyyz 101 0.654282 1 Ce fzzz
129 -0.528794 2 N pz 25 0.355366 1 Ce pz
52 -0.353714 1 Ce dxz
Vector 37 Occ=0.000000D+00 E= 1.889729D-02
MO Center= 1.7D+00, 1.5D-04, 1.8D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.786169 2 N py 27 -1.576772 1 Ce py
93 0.836529 1 Ce fxxy 30 -0.798574 1 Ce py
98 0.654281 1 Ce fyyy 100 0.654291 1 Ce fyzz
128 -0.528792 2 N py 24 0.355364 1 Ce py
51 -0.353709 1 Ce dxy
Vector 38 Occ=0.000000D+00 E= 5.086833D-02
MO Center= 8.7D-01, 3.1D-03, 3.9D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.730690 2 N s 9 -3.556842 1 Ce s
126 -3.292952 2 N s 29 -2.095727 1 Ce px
26 -1.889425 1 Ce px 131 -1.782982 2 N px
95 0.862302 1 Ce fxyy 97 0.862312 1 Ce fxzz
122 0.620593 2 N s 59 -0.533614 1 Ce dyy
Vector 39 Occ=0.000000D+00 E= 5.500965D-02
MO Center= 2.8D-01, 4.8D-03, -2.2D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.756347 1 Ce pz 94 -4.053545 1 Ce fxxz
99 -3.901779 1 Ce fyyz 101 -3.901807 1 Ce fzzz
25 -2.638428 1 Ce pz 31 -1.301610 1 Ce pz
89 -0.513434 1 Ce fyyz 91 -0.513448 1 Ce fzzz
84 -0.443180 1 Ce fxxz 52 0.279076 1 Ce dxz
Vector 40 Occ=0.000000D+00 E= 5.500969D-02
MO Center= 2.8D-01, 4.7D-03, 2.2D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.756297 1 Ce py 93 -4.053521 1 Ce fxxy
98 -3.901788 1 Ce fyyy 100 -3.901757 1 Ce fyzz
24 -2.638415 1 Ce py 30 -1.301604 1 Ce py
88 -0.513445 1 Ce fyyy 90 -0.513432 1 Ce fyzz
83 -0.443179 1 Ce fxxy 51 0.279072 1 Ce dxy
Vector 41 Occ=0.000000D+00 E= 7.002023D-02
MO Center= 4.6D-01, 4.3D-03, -4.8D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.208976 1 Ce s 59 -4.224948 1 Ce dyy
61 -4.224961 1 Ce dzz 56 -2.972604 1 Ce dxx
10 -2.928769 1 Ce s 26 1.544084 1 Ce px
130 -1.507632 2 N s 8 -1.302308 1 Ce s
126 -1.276467 2 N s 127 0.895411 2 N px
Vector 42 Occ=0.000000D+00 E= 9.248838D-02
MO Center= 7.4D-01, 3.3D-03, 4.0D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.218912 1 Ce s 26 6.487464 1 Ce px
92 -3.115069 1 Ce fxxx 130 -2.896703 2 N s
56 -2.824237 1 Ce dxx 95 -2.788347 1 Ce fxyy
97 -2.788337 1 Ce fxzz 131 2.769954 2 N px
126 2.747984 2 N s 23 -2.406103 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.489977D-01
MO Center= 1.1D-01, 5.4D-03, 5.9D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060811 1 Ce dyy 61 -1.060824 1 Ce dzz
112 -0.489984 1 Ce gyyyy 116 0.489989 1 Ce gzzzz
105 -0.473310 1 Ce gxxyy 107 0.473304 1 Ce gxxzz
47 -0.304864 1 Ce dyy 49 0.304867 1 Ce dzz
53 -0.187966 1 Ce dyy 55 0.187968 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.490000D-01
MO Center= 1.1D-01, 5.4D-03, 2.9D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121630 1 Ce dyz 113 -0.979958 1 Ce gyyyz
115 -0.979958 1 Ce gyzzz 106 -0.946606 1 Ce gxxyz
48 -0.609728 1 Ce dyz 54 -0.375951 1 Ce dyz
42 0.299609 1 Ce dyz 36 0.261312 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, 4.5D-03, 2.6D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.158401 1 Ce dxz 28 1.892731 1 Ce pz
133 -1.511511 2 N pz 109 -1.075665 1 Ce gxyyz
111 -1.075672 1 Ce gxzzz 104 -0.841804 1 Ce gxxxz
31 0.691726 1 Ce pz 25 -0.660656 1 Ce pz
94 -0.625997 1 Ce fxxz 46 -0.589722 1 Ce dxz
Vector 46 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, 4.5D-03, -1.1D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.158353 1 Ce dxy 27 1.892724 1 Ce py
132 -1.511502 2 N py 108 -1.075649 1 Ce gxyyy
110 -1.075656 1 Ce gxyzz 103 -0.841796 1 Ce gxxxy
30 0.691722 1 Ce py 24 -0.660653 1 Ce py
93 -0.625994 1 Ce fxxy 45 -0.589713 1 Ce dxy
Vector 47 Occ=0.000000D+00 E= 2.600162D-01
MO Center= 9.9D-01, 2.5D-03, -6.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.641794 1 Ce px 130 -14.003482 2 N s
95 -7.775470 1 Ce fxyy 97 -7.775477 1 Ce fxzz
92 -7.496409 1 Ce fxxx 23 -7.299583 1 Ce px
56 6.225450 1 Ce dxx 131 4.978402 2 N px
126 -4.275564 2 N s 9 3.781738 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.369611D-01
MO Center= 4.3D-01, 4.3D-03, -3.2D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.170824 1 Ce px 92 -4.993630 1 Ce fxxx
9 -3.264143 1 Ce s 95 -3.223162 1 Ce fxyy
97 -3.223094 1 Ce fxzz 130 -2.835616 2 N s
59 2.275977 1 Ce dyy 61 2.275990 1 Ce dzz
23 -1.940209 1 Ce px 131 1.418148 2 N px
Vector 49 Occ=0.000000D+00 E= 3.441524D-01
MO Center= 2.1D-01, 5.0D-03, 1.5D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909396 1 Ce fxyy 97 -1.909484 1 Ce fxzz
65 -0.485618 1 Ce fxyy 67 0.485630 1 Ce fxzz
85 -0.285690 1 Ce fxyy 87 0.285694 1 Ce fxzz
75 -0.234838 1 Ce fxyy 77 0.234843 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.441746D-01
MO Center= 2.1D-01, 5.0D-03, -1.9D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.818871 1 Ce fxyz 66 -0.971308 1 Ce fxyz
86 -0.571549 1 Ce fxyz 76 -0.469825 1 Ce fxyz
106 -0.196103 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.556567D-01
MO Center= 1.0D-01, 5.4D-03, 2.0D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.417879 1 Ce fyyz 101 -0.805715 1 Ce fzzz
69 -0.584415 1 Ce fyyz 89 -0.339285 1 Ce fyyz
79 -0.277897 1 Ce fyyz 71 0.194804 1 Ce fzzz
109 -0.179417 1 Ce gxyyz
Vector 52 Occ=0.000000D+00 E= 3.556567D-01
MO Center= 1.0D-01, 5.4D-03, -1.1D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.417894 1 Ce fyzz 98 -0.805700 1 Ce fyyy
70 -0.584418 1 Ce fyzz 90 -0.339286 1 Ce fyzz
80 -0.277899 1 Ce fyzz 68 0.194801 1 Ce fyyy
110 -0.179420 1 Ce gxyzz
Vector 53 Occ=0.000000D+00 E= 4.957480D-01
MO Center= -1.4D-01, 6.1D-03, 2.0D-08, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.138900 1 Ce s 126 6.468710 2 N s
56 -6.048084 1 Ce dxx 59 -3.964402 1 Ce dyy
61 -3.964381 1 Ce dzz 92 -3.389948 1 Ce fxxx
127 -2.816737 2 N px 8 -1.997055 1 Ce s
10 -1.934798 1 Ce s 50 -1.758939 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.037752D-01
MO Center= 1.7D-01, 5.1D-03, 1.7D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.992562 1 Ce fxxz 28 1.806180 1 Ce pz
58 1.569954 1 Ce dxz 99 -1.340857 1 Ce fyyz
101 -1.341073 1 Ce fzzz 129 -1.184132 2 N pz
25 -0.555111 1 Ce pz 64 -0.545755 1 Ce fxxz
84 -0.345133 1 Ce fxxz 133 -0.273506 2 N pz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce 0.236134 0.010000 0.000000 -0.000029 -0.000004 -0.000000
2 N 3.353814 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 757.0 date: Mon Jul 20 13:43:31 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -529.447187134394
One electron energy = -1012.099768930760
Coulomb energy = 443.232143979941
Exchange-Corr. energy = -27.936982595217
Nuclear repulsion energy = 67.357420411642
Numeric. integr. density = 36.000007404085
Total iterative time = 9.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-4.501589D+00
MO Center= 1.2D-01, -5.3D-03, -6.7D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.979323 1 Ce dxy 39 0.681802 1 Ce dxy
45 0.248247 1 Ce dxy
Vector 10 Occ=2.000000D+00 E=-4.492162D+00
MO Center= 1.2D-01, -5.3D-03, -5.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564934 1 Ce dxx 38 0.392619 1 Ce dxx
35 -0.282925 1 Ce dyy 37 -0.282931 1 Ce dzz
41 -0.196347 1 Ce dyy 43 -0.196351 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823335D+00
MO Center= 1.4D-01, -5.2D-03, -2.1D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.745813 1 Ce s 4 -0.549340 1 Ce s
8 -0.342110 1 Ce s 3 0.281908 1 Ce s
47 -0.197669 1 Ce dyy 49 -0.197668 1 Ce dzz
44 -0.185351 1 Ce dxx 50 -0.152055 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.217359D+00
MO Center= 4.9D-01, -4.1D-03, 2.5D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.443427 1 Ce px 20 0.391750 1 Ce px
14 0.328331 1 Ce px 122 0.252029 2 N s
Vector 13 Occ=2.000000D+00 E=-1.106448D+00
MO Center= 1.2D-01, -5.3D-03, 7.2D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.596025 1 Ce pz 22 0.486932 1 Ce pz
16 0.397452 1 Ce pz 13 0.155295 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.106448D+00
MO Center= 1.2D-01, -5.3D-03, -5.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.596022 1 Ce py 21 0.486930 1 Ce py
15 0.397450 1 Ce py 12 0.155295 1 Ce py
Vector 15 Occ=2.000000D+00 E=-7.500089D-01
MO Center= 1.3D+00, -1.7D-03, -9.2D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.507766 2 N s 126 0.414467 2 N s
23 -0.372495 1 Ce px 20 -0.246139 1 Ce px
14 -0.201734 1 Ce px 50 0.168639 1 Ce dxx
118 -0.168902 2 N s
Vector 16 Occ=2.000000D+00 E=-4.925832D-01
MO Center= 1.2D+00, -1.7D-03, -3.2D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.542172 1 Ce dxz 64 0.383607 1 Ce fxxz
125 0.331121 2 N pz 84 0.274274 1 Ce fxxz
74 0.268846 1 Ce fxxz 129 0.267183 2 N pz
58 0.252523 1 Ce dxz 121 0.219944 2 N pz
34 -0.165195 1 Ce dxz
Vector 17 Occ=2.000000D+00 E=-4.925831D-01
MO Center= 1.2D+00, -1.7D-03, 3.3D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.542163 1 Ce dxy 63 0.383593 1 Ce fxxy
124 0.331120 2 N py 83 0.274264 1 Ce fxxy
73 0.268836 1 Ce fxxy 128 0.267182 2 N py
57 0.252519 1 Ce dxy 120 0.219943 2 N py
33 -0.165192 1 Ce dxy
Vector 18 Occ=2.000000D+00 E=-4.567122D-01
MO Center= 1.1D+00, -2.4D-03, -2.1D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384784 1 Ce fxyy 67 -0.384805 1 Ce fxzz
50 0.372319 1 Ce dxx 123 -0.313507 2 N px
75 -0.264091 1 Ce fxyy 77 -0.264105 1 Ce fxzz
62 0.260137 1 Ce fxxx 127 -0.246014 2 N px
130 -0.229748 2 N s 85 -0.226729 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.907437D-01
MO Center= 1.2D-01, -5.3D-03, -3.2D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.269294 1 Ce fyzz 80 0.872268 1 Ce fyzz
90 0.725784 1 Ce fyzz 68 -0.422074 1 Ce fyyy
100 0.372540 1 Ce fyzz 78 -0.290071 1 Ce fyyy
88 -0.241335 1 Ce fyyy
Vector 20 Occ=0.000000D+00 E=-2.907437D-01
MO Center= 1.2D-01, -5.3D-03, 3.3D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.269286 1 Ce fyyz 79 0.872262 1 Ce fyyz
89 0.725779 1 Ce fyyz 71 -0.422083 1 Ce fzzz
99 0.372537 1 Ce fyyz 81 -0.290077 1 Ce fzzz
91 -0.241341 1 Ce fzzz
Vector 21 Occ=0.000000D+00 E=-2.855240D-01
MO Center= -1.4D-01, -5.8D-03, 7.5D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.633786 1 Ce fxyy 67 0.633893 1 Ce fxzz
75 0.427283 1 Ce fxyy 77 0.427357 1 Ce fxzz
62 -0.424168 1 Ce fxxx 50 0.375379 1 Ce dxx
85 0.344442 1 Ce fxyy 87 0.344504 1 Ce fxzz
56 0.327343 1 Ce dxx 72 -0.294220 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.833966D-01
MO Center= -4.3D-02, -5.9D-03, -1.8D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.930052 1 Ce fxyy 67 -0.930010 1 Ce fxzz
75 0.639828 1 Ce fxyy 77 -0.639800 1 Ce fxzz
85 0.541087 1 Ce fxyy 87 -0.541065 1 Ce fxzz
95 0.316542 1 Ce fxyy 97 -0.316538 1 Ce fxzz
53 -0.229849 1 Ce dyy 55 0.229834 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.833162D-01
MO Center= -4.3D-02, -6.0D-03, 6.6D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859047 1 Ce fxyz 76 1.279122 1 Ce fxyz
86 1.081760 1 Ce fxyz 96 0.633143 1 Ce fxyz
54 -0.460534 1 Ce dyz 60 -0.335872 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.795602D-01
MO Center= -1.3D-01, -6.0D-03, 2.1D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.119043 1 Ce fxxz 74 0.766859 1 Ce fxxz
84 0.660539 1 Ce fxxz 52 -0.523172 1 Ce dxz
58 -0.441312 1 Ce dxz 94 0.358679 1 Ce fxxz
71 -0.279995 1 Ce fzzz 69 -0.275518 1 Ce fyyz
81 -0.191914 1 Ce fzzz 79 -0.188786 1 Ce fyyz
Vector 25 Occ=0.000000D+00 E=-2.795601D-01
MO Center= -1.3D-01, -6.2D-03, -2.2D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.119025 1 Ce fxxy 73 0.766846 1 Ce fxxy
83 0.660528 1 Ce fxxy 51 -0.523169 1 Ce dxy
57 -0.441310 1 Ce dxy 93 0.358674 1 Ce fxxy
68 -0.279988 1 Ce fyyy 70 -0.275518 1 Ce fyzz
78 -0.191909 1 Ce fyyy 80 -0.188786 1 Ce fyzz
Vector 26 Occ=0.000000D+00 E=-2.555697D-01
MO Center= -6.1D-01, -7.6D-03, 1.9D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.767851 1 Ce s 26 -0.545938 1 Ce px
23 0.255513 1 Ce px 5 0.233150 1 Ce s
8 -0.192602 1 Ce s 95 0.191845 1 Ce fxyy
97 0.191846 1 Ce fxzz 92 0.175346 1 Ce fxxx
4 -0.173619 1 Ce s 130 -0.166521 2 N s
Vector 27 Occ=0.000000D+00 E=-2.415124D-01
MO Center= 2.6D-01, -4.9D-03, -2.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.468401 1 Ce dyy 55 -0.468406 1 Ce dzz
65 0.439417 1 Ce fxyy 67 -0.439430 1 Ce fxzz
59 0.419100 1 Ce dyy 61 -0.419104 1 Ce dzz
75 0.303280 1 Ce fxyy 77 -0.303289 1 Ce fxzz
85 0.241003 1 Ce fxyy 87 -0.241010 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.414943D-01
MO Center= 2.6D-01, -4.9D-03, -1.9D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.936372 1 Ce dyz 66 0.880457 1 Ce fxyz
60 0.837900 1 Ce dyz 76 0.607767 1 Ce fxyz
86 0.483031 1 Ce fxyz 36 -0.267910 1 Ce dyz
48 0.195622 1 Ce dyz 42 -0.174590 1 Ce dyz
96 0.152306 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-1.695166D-01
MO Center= -1.9D-01, -6.3D-03, 2.5D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.239175 1 Ce pz 31 0.705599 1 Ce pz
25 -0.613360 1 Ce pz 94 -0.515040 1 Ce fxxz
58 -0.466597 1 Ce dxz 99 -0.460815 1 Ce fyyz
101 -0.460765 1 Ce fzzz 64 -0.288613 1 Ce fxxz
52 -0.262300 1 Ce dxz 74 -0.203155 1 Ce fxxz
Vector 30 Occ=0.000000D+00 E=-1.695166D-01
MO Center= -1.9D-01, -6.4D-03, -3.0D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.239168 1 Ce py 30 0.705596 1 Ce py
24 -0.613356 1 Ce py 93 -0.515036 1 Ce fxxy
57 -0.466589 1 Ce dxy 98 -0.460763 1 Ce fyyy
100 -0.460811 1 Ce fyzz 63 -0.288604 1 Ce fxxy
51 -0.262295 1 Ce dxy 73 -0.203149 1 Ce fxxy
Vector 31 Occ=0.000000D+00 E=-1.173333D-01
MO Center= -5.4D-01, -7.4D-03, -5.9D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.873450 1 Ce s 29 1.422483 1 Ce px
130 -1.401065 2 N s 26 1.019758 1 Ce px
92 -0.450123 1 Ce fxxx 23 -0.438822 1 Ce px
95 -0.415707 1 Ce fxyy 97 -0.415706 1 Ce fxzz
126 0.317163 2 N s 56 -0.251731 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.606307D-02
MO Center= 3.9D-01, -4.3D-03, 9.3D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.334042 1 Ce s 10 -2.635492 1 Ce s
56 -0.551217 1 Ce dxx 130 -0.532653 2 N s
59 -0.456200 1 Ce dyy 61 -0.456199 1 Ce dzz
8 -0.359312 1 Ce s 126 0.288042 2 N s
50 -0.279025 1 Ce dxx 131 0.265406 2 N px
Vector 33 Occ=0.000000D+00 E=-6.741656D-02
MO Center= 5.3D-01, -4.0D-03, 2.0D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.152436 1 Ce dxz 31 0.929696 1 Ce pz
52 0.733091 1 Ce dxz 28 -0.546767 1 Ce pz
64 0.523892 1 Ce fxxz 133 -0.478408 2 N pz
129 -0.435279 2 N pz 74 0.364591 1 Ce fxxz
84 0.283781 1 Ce fxxz 99 0.284968 1 Ce fyyz
Vector 34 Occ=0.000000D+00 E=-6.741650D-02
MO Center= 5.3D-01, -4.1D-03, -2.8D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.152419 1 Ce dxy 30 0.929692 1 Ce py
51 0.733079 1 Ce dxy 27 -0.546766 1 Ce py
63 0.523876 1 Ce fxxy 132 -0.478406 2 N py
128 -0.435277 2 N py 73 0.364580 1 Ce fxxy
83 0.283775 1 Ce fxxy 98 0.284896 1 Ce fyyy
Vector 35 Occ=0.000000D+00 E=-1.565400D-02
MO Center= 1.0D+00, -2.4D-03, 6.8D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.010573 2 N s 9 3.733881 1 Ce s
26 2.750960 1 Ce px 131 2.087364 2 N px
56 1.600370 1 Ce dxx 126 -1.437936 2 N s
29 1.399787 1 Ce px 10 -0.898269 1 Ce s
95 -0.802692 1 Ce fxyy 97 -0.802696 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.889726D-02
MO Center= 1.7D+00, -1.7D-04, -2.1D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.786179 2 N pz 28 -1.576781 1 Ce pz
94 0.836537 1 Ce fxxz 31 -0.798578 1 Ce pz
99 0.654297 1 Ce fyyz 101 0.654282 1 Ce fzzz
129 -0.528795 2 N pz 25 0.355366 1 Ce pz
52 -0.353714 1 Ce dxz
Vector 37 Occ=0.000000D+00 E= 1.889729D-02
MO Center= 1.7D+00, -1.5D-04, 9.1D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.786170 2 N py 27 -1.576773 1 Ce py
93 0.836529 1 Ce fxxy 30 -0.798574 1 Ce py
98 0.654281 1 Ce fyyy 100 0.654291 1 Ce fyzz
128 -0.528792 2 N py 24 0.355364 1 Ce py
51 -0.353709 1 Ce dxy
Vector 38 Occ=0.000000D+00 E= 5.086833D-02
MO Center= 8.7D-01, -3.1D-03, 4.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.730690 2 N s 9 -3.556842 1 Ce s
126 -3.292952 2 N s 29 -2.095727 1 Ce px
26 -1.889425 1 Ce px 131 -1.782982 2 N px
95 0.862302 1 Ce fxyy 97 0.862312 1 Ce fxzz
122 0.620593 2 N s 59 -0.533614 1 Ce dyy
Vector 39 Occ=0.000000D+00 E= 5.500965D-02
MO Center= 2.8D-01, -4.8D-03, -8.8D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.756361 1 Ce pz 94 -4.053550 1 Ce fxxz
99 -3.901785 1 Ce fyyz 101 -3.901812 1 Ce fzzz
25 -2.638432 1 Ce pz 31 -1.301611 1 Ce pz
89 -0.513435 1 Ce fyyz 91 -0.513449 1 Ce fzzz
84 -0.443181 1 Ce fxxz 52 0.279077 1 Ce dxz
Vector 40 Occ=0.000000D+00 E= 5.500969D-02
MO Center= 2.8D-01, -4.7D-03, 8.7D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.756310 1 Ce py 93 -4.053527 1 Ce fxxy
98 -3.901794 1 Ce fyyy 100 -3.901763 1 Ce fyzz
24 -2.638418 1 Ce py 30 -1.301606 1 Ce py
88 -0.513445 1 Ce fyyy 90 -0.513433 1 Ce fyzz
83 -0.443180 1 Ce fxxy 51 0.279072 1 Ce dxy
Vector 41 Occ=0.000000D+00 E= 7.002023D-02
MO Center= 4.6D-01, -4.3D-03, -4.8D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.208976 1 Ce s 59 -4.224948 1 Ce dyy
61 -4.224961 1 Ce dzz 56 -2.972604 1 Ce dxx
10 -2.928769 1 Ce s 26 1.544084 1 Ce px
130 -1.507632 2 N s 8 -1.302308 1 Ce s
126 -1.276467 2 N s 127 0.895411 2 N px
Vector 42 Occ=0.000000D+00 E= 9.248838D-02
MO Center= 7.4D-01, -3.3D-03, 4.0D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.218912 1 Ce s 26 6.487464 1 Ce px
92 -3.115069 1 Ce fxxx 130 -2.896703 2 N s
56 -2.824237 1 Ce dxx 95 -2.788347 1 Ce fxyy
97 -2.788337 1 Ce fxzz 131 2.769954 2 N px
126 2.747984 2 N s 23 -2.406103 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.489977D-01
MO Center= 1.1D-01, -5.4D-03, 6.2D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060811 1 Ce dyy 61 -1.060824 1 Ce dzz
112 -0.489984 1 Ce gyyyy 116 0.489989 1 Ce gzzzz
105 -0.473310 1 Ce gxxyy 107 0.473304 1 Ce gxxzz
47 -0.304864 1 Ce dyy 49 0.304867 1 Ce dzz
53 -0.187966 1 Ce dyy 55 0.187968 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.490000D-01
MO Center= 1.1D-01, -5.4D-03, 2.9D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121630 1 Ce dyz 113 -0.979958 1 Ce gyyyz
115 -0.979958 1 Ce gyzzz 106 -0.946606 1 Ce gxxyz
48 -0.609728 1 Ce dyz 54 -0.375951 1 Ce dyz
42 0.299609 1 Ce dyz 36 0.261312 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, -4.5D-03, 2.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.158404 1 Ce dxz 28 1.892733 1 Ce pz
133 -1.511512 2 N pz 109 -1.075666 1 Ce gxyyz
111 -1.075673 1 Ce gxzzz 104 -0.841804 1 Ce gxxxz
31 0.691726 1 Ce pz 25 -0.660657 1 Ce pz
94 -0.625998 1 Ce fxxz 46 -0.589723 1 Ce dxz
Vector 46 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, -4.5D-03, -7.8D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.158356 1 Ce dxy 27 1.892725 1 Ce py
132 -1.511504 2 N py 108 -1.075650 1 Ce gxyyy
110 -1.075657 1 Ce gxyzz 103 -0.841796 1 Ce gxxxy
30 0.691723 1 Ce py 24 -0.660654 1 Ce py
93 -0.625994 1 Ce fxxy 45 -0.589714 1 Ce dxy
Vector 47 Occ=0.000000D+00 E= 2.600162D-01
MO Center= 9.9D-01, -2.5D-03, -6.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.641794 1 Ce px 130 -14.003482 2 N s
95 -7.775470 1 Ce fxyy 97 -7.775477 1 Ce fxzz
92 -7.496409 1 Ce fxxx 23 -7.299583 1 Ce px
56 6.225450 1 Ce dxx 131 4.978402 2 N px
126 -4.275564 2 N s 9 3.781738 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.369611D-01
MO Center= 4.3D-01, -4.3D-03, -3.2D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.170824 1 Ce px 92 -4.993630 1 Ce fxxx
9 -3.264143 1 Ce s 95 -3.223162 1 Ce fxyy
97 -3.223094 1 Ce fxzz 130 -2.835616 2 N s
59 2.275977 1 Ce dyy 61 2.275990 1 Ce dzz
23 -1.940209 1 Ce px 131 1.418148 2 N px
Vector 49 Occ=0.000000D+00 E= 3.441524D-01
MO Center= 2.1D-01, -5.0D-03, 1.5D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909396 1 Ce fxyy 97 -1.909484 1 Ce fxzz
65 -0.485618 1 Ce fxyy 67 0.485630 1 Ce fxzz
85 -0.285690 1 Ce fxyy 87 0.285694 1 Ce fxzz
75 -0.234838 1 Ce fxyy 77 0.234843 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.441746D-01
MO Center= 2.1D-01, -5.0D-03, -1.9D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.818871 1 Ce fxyz 66 -0.971308 1 Ce fxyz
86 -0.571549 1 Ce fxyz 76 -0.469825 1 Ce fxyz
106 -0.196103 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.556567D-01
MO Center= 1.0D-01, -5.4D-03, 1.5D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.419729 1 Ce fyyz 101 -0.806332 1 Ce fzzz
69 -0.584862 1 Ce fyyz 89 -0.339545 1 Ce fyyz
79 -0.278110 1 Ce fyyz 71 0.194953 1 Ce fzzz
109 -0.179555 1 Ce gxyyz
Vector 52 Occ=0.000000D+00 E= 3.556567D-01
MO Center= 1.0D-01, -5.4D-03, -6.6D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.419744 1 Ce fyzz 98 -0.806317 1 Ce fyyy
70 -0.584865 1 Ce fyzz 90 -0.339546 1 Ce fyzz
80 -0.278111 1 Ce fyzz 68 0.194950 1 Ce fyyy
110 -0.179557 1 Ce gxyzz
Vector 53 Occ=0.000000D+00 E= 4.957480D-01
MO Center= -1.4D-01, -6.1D-03, 2.0D-08, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.138900 1 Ce s 126 6.468710 2 N s
56 -6.048084 1 Ce dxx 59 -3.964402 1 Ce dyy
61 -3.964381 1 Ce dzz 92 -3.389948 1 Ce fxxx
127 -2.816737 2 N px 8 -1.997055 1 Ce s
10 -1.934798 1 Ce s 50 -1.758939 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.037752D-01
MO Center= 1.7D-01, -5.1D-03, -3.2D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.992565 1 Ce fxxz 28 1.806182 1 Ce pz
58 1.569955 1 Ce dxz 99 -1.340858 1 Ce fyyz
101 -1.341074 1 Ce fzzz 129 -1.184133 2 N pz
25 -0.555112 1 Ce pz 64 -0.545756 1 Ce fxxz
84 -0.345133 1 Ce fxxz 133 -0.273506 2 N pz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce 0.236134 -0.010000 0.000000 -0.000029 0.000004 -0.000000
2 N 3.353814 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 773.1 date: Mon Jul 20 13:43:47 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -529.447187134398
One electron energy = -1012.099768930659
Coulomb energy = 443.232143979830
Exchange-Corr. energy = -27.936982595210
Nuclear repulsion energy = 67.357420411642
Numeric. integr. density = 36.000007404086
Total iterative time = 9.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-4.501589D+00
MO Center= 1.2D-01, -9.1D-10, 5.3D-03, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.979314 1 Ce dxz 40 0.681796 1 Ce dxz
46 0.248245 1 Ce dxz
Vector 10 Occ=2.000000D+00 E=-4.492162D+00
MO Center= 1.2D-01, -5.6D-11, 5.3D-03, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564934 1 Ce dxx 38 0.392619 1 Ce dxx
35 -0.282931 1 Ce dyy 37 -0.282925 1 Ce dzz
41 -0.196351 1 Ce dyy 43 -0.196347 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823335D+00
MO Center= 1.4D-01, -2.1D-09, 5.2D-03, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.745813 1 Ce s 4 -0.549340 1 Ce s
8 -0.342110 1 Ce s 3 0.281908 1 Ce s
47 -0.197668 1 Ce dyy 49 -0.197669 1 Ce dzz
44 -0.185351 1 Ce dxx 50 -0.152055 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.217359D+00
MO Center= 4.9D-01, 2.6D-10, 4.1D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.443427 1 Ce px 20 0.391750 1 Ce px
14 0.328331 1 Ce px 122 0.252029 2 N s
Vector 13 Occ=2.000000D+00 E=-1.106448D+00
MO Center= 1.2D-01, 1.0D-08, 5.3D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.596022 1 Ce py 21 0.486929 1 Ce py
15 0.397450 1 Ce py 12 0.155294 1 Ce py
Vector 14 Occ=2.000000D+00 E=-1.106448D+00
MO Center= 1.2D-01, -8.3D-09, 5.3D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.596019 1 Ce pz 22 0.486927 1 Ce pz
16 0.397448 1 Ce pz 13 0.155294 1 Ce pz
Vector 15 Occ=2.000000D+00 E=-7.500089D-01
MO Center= 1.3D+00, -9.2D-10, 1.7D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.507766 2 N s 126 0.414467 2 N s
23 -0.372495 1 Ce px 20 -0.246139 1 Ce px
14 -0.201734 1 Ce px 50 0.168639 1 Ce dxx
118 -0.168902 2 N s
Vector 16 Occ=2.000000D+00 E=-4.925832D-01
MO Center= 1.2D+00, -1.1D-07, 1.7D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.542171 1 Ce dxy 63 0.383607 1 Ce fxxy
124 0.331121 2 N py 83 0.274274 1 Ce fxxy
73 0.268845 1 Ce fxxy 128 0.267183 2 N py
57 0.252522 1 Ce dxy 120 0.219943 2 N py
33 -0.165195 1 Ce dxy
Vector 17 Occ=2.000000D+00 E=-4.925831D-01
MO Center= 1.2D+00, 1.1D-07, 1.7D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.542162 1 Ce dxz 64 0.383593 1 Ce fxxz
125 0.331119 2 N pz 84 0.274263 1 Ce fxxz
74 0.268835 1 Ce fxxz 129 0.267181 2 N pz
58 0.252518 1 Ce dxz 121 0.219942 2 N pz
34 -0.165192 1 Ce dxz
Vector 18 Occ=2.000000D+00 E=-4.567122D-01
MO Center= 1.1D+00, -2.1D-09, 2.4D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384805 1 Ce fxyy 67 -0.384784 1 Ce fxzz
50 0.372319 1 Ce dxx 123 -0.313507 2 N px
75 -0.264105 1 Ce fxyy 77 -0.264091 1 Ce fxzz
62 0.260137 1 Ce fxxx 127 -0.246014 2 N px
130 -0.229748 2 N s 85 -0.226743 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.907437D-01
MO Center= 1.2D-01, 2.1D-08, 5.3D-03, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.269382 1 Ce fyyz 79 0.872328 1 Ce fyyz
89 0.725834 1 Ce fyyz 71 -0.422103 1 Ce fzzz
99 0.372565 1 Ce fyyz 81 -0.290091 1 Ce fzzz
91 -0.241352 1 Ce fzzz
Vector 20 Occ=0.000000D+00 E=-2.907437D-01
MO Center= 1.2D-01, -2.0D-08, 5.3D-03, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.269373 1 Ce fyzz 80 0.872322 1 Ce fyzz
90 0.725829 1 Ce fyzz 68 -0.422112 1 Ce fyyy
100 0.372562 1 Ce fyzz 78 -0.290097 1 Ce fyyy
88 -0.241357 1 Ce fyyy
Vector 21 Occ=0.000000D+00 E=-2.855240D-01
MO Center= -1.4D-01, 7.6D-09, 5.8D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.633893 1 Ce fxyy 67 0.633786 1 Ce fxzz
75 0.427357 1 Ce fxyy 77 0.427283 1 Ce fxzz
62 -0.424168 1 Ce fxxx 50 0.375379 1 Ce dxx
85 0.344504 1 Ce fxyy 87 0.344442 1 Ce fxzz
56 0.327343 1 Ce dxx 72 -0.294220 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.833966D-01
MO Center= -4.3D-02, -1.8D-10, 5.9D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.930010 1 Ce fxyy 67 -0.930052 1 Ce fxzz
75 0.639800 1 Ce fxyy 77 -0.639828 1 Ce fxzz
85 0.541065 1 Ce fxyy 87 -0.541087 1 Ce fxzz
95 0.316538 1 Ce fxyy 97 -0.316542 1 Ce fxzz
53 -0.229834 1 Ce dyy 55 0.229849 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.833162D-01
MO Center= -4.3D-02, 6.6D-09, 6.0D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859047 1 Ce fxyz 76 1.279122 1 Ce fxyz
86 1.081760 1 Ce fxyz 96 0.633143 1 Ce fxyz
54 -0.460534 1 Ce dyz 60 -0.335872 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.795602D-01
MO Center= -1.3D-01, 6.1D-07, 6.0D-03, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.119037 1 Ce fxxy 73 0.766855 1 Ce fxxy
83 0.660535 1 Ce fxxy 51 -0.523169 1 Ce dxy
57 -0.441309 1 Ce dxy 93 0.358678 1 Ce fxxy
68 -0.279993 1 Ce fyyy 70 -0.275516 1 Ce fyzz
78 -0.191913 1 Ce fyyy 80 -0.188785 1 Ce fyzz
Vector 25 Occ=0.000000D+00 E=-2.795601D-01
MO Center= -1.3D-01, -6.3D-07, 6.2D-03, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.119019 1 Ce fxxz 74 0.766842 1 Ce fxxz
84 0.660525 1 Ce fxxz 52 -0.523166 1 Ce dxz
58 -0.441308 1 Ce dxz 94 0.358672 1 Ce fxxz
71 -0.279987 1 Ce fzzz 69 -0.275517 1 Ce fyyz
81 -0.191908 1 Ce fzzz 79 -0.188785 1 Ce fyyz
Vector 26 Occ=0.000000D+00 E=-2.555697D-01
MO Center= -6.1D-01, 1.9D-08, 7.6D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.767851 1 Ce s 26 -0.545938 1 Ce px
23 0.255513 1 Ce px 5 0.233150 1 Ce s
8 -0.192602 1 Ce s 95 0.191846 1 Ce fxyy
97 0.191845 1 Ce fxzz 92 0.175346 1 Ce fxxx
4 -0.173619 1 Ce s 130 -0.166521 2 N s
Vector 27 Occ=0.000000D+00 E=-2.415124D-01
MO Center= 2.6D-01, -2.2D-09, 4.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.468406 1 Ce dyy 55 -0.468401 1 Ce dzz
65 0.439430 1 Ce fxyy 67 -0.439417 1 Ce fxzz
59 0.419104 1 Ce dyy 61 -0.419100 1 Ce dzz
75 0.303289 1 Ce fxyy 77 -0.303280 1 Ce fxzz
85 0.241010 1 Ce fxyy 87 -0.241003 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.414943D-01
MO Center= 2.6D-01, -1.9D-09, 4.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.936372 1 Ce dyz 66 0.880457 1 Ce fxyz
60 0.837900 1 Ce dyz 76 0.607767 1 Ce fxyz
86 0.483031 1 Ce fxyz 36 -0.267910 1 Ce dyz
48 0.195622 1 Ce dyz 42 -0.174590 1 Ce dyz
96 0.152306 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-1.695166D-01
MO Center= -1.9D-01, 1.0D-07, 6.3D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.239174 1 Ce py 30 0.705598 1 Ce py
24 -0.613359 1 Ce py 93 -0.515040 1 Ce fxxy
57 -0.466596 1 Ce dxy 98 -0.460764 1 Ce fyyy
100 -0.460814 1 Ce fyzz 63 -0.288612 1 Ce fxxy
51 -0.262299 1 Ce dxy 73 -0.203155 1 Ce fxxy
Vector 30 Occ=0.000000D+00 E=-1.695166D-01
MO Center= -1.9D-01, -1.1D-07, 6.4D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.239167 1 Ce pz 31 0.705595 1 Ce pz
25 -0.613356 1 Ce pz 94 -0.515036 1 Ce fxxz
58 -0.466589 1 Ce dxz 99 -0.460811 1 Ce fyyz
101 -0.460762 1 Ce fzzz 64 -0.288604 1 Ce fxxz
52 -0.262295 1 Ce dxz 74 -0.203149 1 Ce fxxz
Vector 31 Occ=0.000000D+00 E=-1.173333D-01
MO Center= -5.4D-01, -5.9D-09, 7.4D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.873450 1 Ce s 29 1.422483 1 Ce px
130 -1.401065 2 N s 26 1.019758 1 Ce px
92 -0.450123 1 Ce fxxx 23 -0.438822 1 Ce px
95 -0.415706 1 Ce fxyy 97 -0.415707 1 Ce fxzz
126 0.317163 2 N s 56 -0.251731 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.606307D-02
MO Center= 3.9D-01, 9.7D-09, 4.3D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.334042 1 Ce s 10 -2.635492 1 Ce s
56 -0.551217 1 Ce dxx 130 -0.532653 2 N s
59 -0.456199 1 Ce dyy 61 -0.456200 1 Ce dzz
8 -0.359312 1 Ce s 126 0.288042 2 N s
50 -0.279025 1 Ce dxx 131 0.265406 2 N px
Vector 33 Occ=0.000000D+00 E=-6.741656D-02
MO Center= 5.3D-01, 1.2D-07, 4.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.152435 1 Ce dxy 30 0.929695 1 Ce py
51 0.733090 1 Ce dxy 27 -0.546766 1 Ce py
63 0.523891 1 Ce fxxy 132 -0.478408 2 N py
128 -0.435278 2 N py 73 0.364590 1 Ce fxxy
83 0.283781 1 Ce fxxy 98 0.284898 1 Ce fyyy
Vector 34 Occ=0.000000D+00 E=-6.741650D-02
MO Center= 5.3D-01, -1.3D-07, 4.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.152417 1 Ce dxz 31 0.929691 1 Ce pz
52 0.733079 1 Ce dxz 28 -0.546765 1 Ce pz
64 0.523875 1 Ce fxxz 133 -0.478405 2 N pz
129 -0.435276 2 N pz 74 0.364580 1 Ce fxxz
84 0.283774 1 Ce fxxz 99 0.284969 1 Ce fyyz
Vector 35 Occ=0.000000D+00 E=-1.565400D-02
MO Center= 1.0D+00, 6.9D-09, 2.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.010573 2 N s 9 3.733881 1 Ce s
26 2.750960 1 Ce px 131 2.087364 2 N px
56 1.600370 1 Ce dxx 126 -1.437936 2 N s
29 1.399787 1 Ce px 10 -0.898269 1 Ce s
95 -0.802696 1 Ce fxyy 97 -0.802692 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.889726D-02
MO Center= 1.7D+00, -3.0D-08, 1.7D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.786178 2 N py 27 -1.576780 1 Ce py
93 0.836537 1 Ce fxxy 30 -0.798578 1 Ce py
98 0.654282 1 Ce fyyy 100 0.654296 1 Ce fyzz
128 -0.528794 2 N py 24 0.355366 1 Ce py
51 -0.353714 1 Ce dxy
Vector 37 Occ=0.000000D+00 E= 1.889729D-02
MO Center= 1.7D+00, 1.8D-08, 1.5D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.786169 2 N pz 28 -1.576772 1 Ce pz
94 0.836529 1 Ce fxxz 31 -0.798574 1 Ce pz
99 0.654291 1 Ce fyyz 101 0.654281 1 Ce fzzz
129 -0.528792 2 N pz 25 0.355364 1 Ce pz
52 -0.353709 1 Ce dxz
Vector 38 Occ=0.000000D+00 E= 5.086833D-02
MO Center= 8.7D-01, 3.9D-09, 3.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.730690 2 N s 9 -3.556842 1 Ce s
126 -3.292952 2 N s 29 -2.095727 1 Ce px
26 -1.889425 1 Ce px 131 -1.782982 2 N px
95 0.862312 1 Ce fxyy 97 0.862302 1 Ce fxzz
122 0.620593 2 N s 59 -0.533615 1 Ce dyy
Vector 39 Occ=0.000000D+00 E= 5.500965D-02
MO Center= 2.8D-01, -2.2D-07, 4.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.756347 1 Ce py 93 -4.053545 1 Ce fxxy
98 -3.901807 1 Ce fyyy 100 -3.901779 1 Ce fyzz
24 -2.638428 1 Ce py 30 -1.301610 1 Ce py
88 -0.513448 1 Ce fyyy 90 -0.513434 1 Ce fyzz
83 -0.443180 1 Ce fxxy 51 0.279076 1 Ce dxy
Vector 40 Occ=0.000000D+00 E= 5.500969D-02
MO Center= 2.8D-01, 2.2D-07, 4.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.756297 1 Ce pz 94 -4.053521 1 Ce fxxz
99 -3.901757 1 Ce fyyz 101 -3.901788 1 Ce fzzz
25 -2.638415 1 Ce pz 31 -1.301604 1 Ce pz
89 -0.513432 1 Ce fyyz 91 -0.513445 1 Ce fzzz
84 -0.443179 1 Ce fxxz 52 0.279072 1 Ce dxz
Vector 41 Occ=0.000000D+00 E= 7.002023D-02
MO Center= 4.6D-01, -4.8D-10, 4.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.208976 1 Ce s 59 -4.224961 1 Ce dyy
61 -4.224948 1 Ce dzz 56 -2.972604 1 Ce dxx
10 -2.928769 1 Ce s 26 1.544084 1 Ce px
130 -1.507632 2 N s 8 -1.302308 1 Ce s
126 -1.276467 2 N s 127 0.895411 2 N px
Vector 42 Occ=0.000000D+00 E= 9.248838D-02
MO Center= 7.4D-01, 4.0D-10, 3.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.218912 1 Ce s 26 6.487464 1 Ce px
92 -3.115069 1 Ce fxxx 130 -2.896703 2 N s
56 -2.824237 1 Ce dxx 95 -2.788337 1 Ce fxyy
97 -2.788347 1 Ce fxzz 131 2.769954 2 N px
126 2.747984 2 N s 23 -2.406103 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.489977D-01
MO Center= 1.1D-01, 6.0D-11, 5.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060824 1 Ce dyy 61 -1.060811 1 Ce dzz
112 -0.489989 1 Ce gyyyy 116 0.489984 1 Ce gzzzz
105 -0.473304 1 Ce gxxyy 107 0.473310 1 Ce gxxzz
47 -0.304867 1 Ce dyy 49 0.304864 1 Ce dzz
53 -0.187968 1 Ce dyy 55 0.187966 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.490000D-01
MO Center= 1.1D-01, 2.9D-10, 5.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121630 1 Ce dyz 113 -0.979958 1 Ce gyyyz
115 -0.979958 1 Ce gyzzz 106 -0.946606 1 Ce gxxyz
48 -0.609728 1 Ce dyz 54 -0.375951 1 Ce dyz
42 0.299609 1 Ce dyz 36 0.261312 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, 2.6D-08, 4.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.158401 1 Ce dxy 27 1.892731 1 Ce py
132 -1.511511 2 N py 108 -1.075672 1 Ce gxyyy
110 -1.075665 1 Ce gxyzz 103 -0.841804 1 Ce gxxxy
30 0.691726 1 Ce py 24 -0.660656 1 Ce py
93 -0.625997 1 Ce fxxy 45 -0.589722 1 Ce dxy
Vector 46 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, -1.1D-08, 4.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.158353 1 Ce dxz 28 1.892724 1 Ce pz
133 -1.511502 2 N pz 109 -1.075656 1 Ce gxyyz
111 -1.075649 1 Ce gxzzz 104 -0.841796 1 Ce gxxxz
31 0.691722 1 Ce pz 25 -0.660653 1 Ce pz
94 -0.625994 1 Ce fxxz 46 -0.589713 1 Ce dxz
Vector 47 Occ=0.000000D+00 E= 2.600162D-01
MO Center= 9.9D-01, -6.5D-09, 2.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.641794 1 Ce px 130 -14.003482 2 N s
95 -7.775477 1 Ce fxyy 97 -7.775470 1 Ce fxzz
92 -7.496409 1 Ce fxxx 23 -7.299583 1 Ce px
56 6.225450 1 Ce dxx 131 4.978402 2 N px
126 -4.275564 2 N s 9 3.781738 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.369611D-01
MO Center= 4.3D-01, -3.2D-09, 4.3D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.170824 1 Ce px 92 -4.993630 1 Ce fxxx
9 -3.264143 1 Ce s 95 -3.223094 1 Ce fxyy
97 -3.223162 1 Ce fxzz 130 -2.835616 2 N s
59 2.275990 1 Ce dyy 61 2.275977 1 Ce dzz
23 -1.940209 1 Ce px 131 1.418148 2 N px
Vector 49 Occ=0.000000D+00 E= 3.441524D-01
MO Center= 2.1D-01, 1.5D-10, 5.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909484 1 Ce fxyy 97 -1.909396 1 Ce fxzz
65 -0.485630 1 Ce fxyy 67 0.485618 1 Ce fxzz
85 -0.285694 1 Ce fxyy 87 0.285690 1 Ce fxzz
75 -0.234843 1 Ce fxyy 77 0.234838 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.441746D-01
MO Center= 2.1D-01, -1.9D-10, 5.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.818871 1 Ce fxyz 66 -0.971308 1 Ce fxyz
86 -0.571549 1 Ce fxyz 76 -0.469825 1 Ce fxyz
106 -0.196103 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.556567D-01
MO Center= 1.0D-01, 2.0D-10, 5.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.417887 1 Ce fyzz 98 -0.805718 1 Ce fyyy
70 -0.584417 1 Ce fyzz 90 -0.339286 1 Ce fyzz
80 -0.277898 1 Ce fyzz 68 0.194805 1 Ce fyyy
110 -0.179418 1 Ce gxyzz
Vector 52 Occ=0.000000D+00 E= 3.556567D-01
MO Center= 1.0D-01, -1.1D-10, 5.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.417902 1 Ce fyyz 101 -0.805703 1 Ce fzzz
69 -0.584420 1 Ce fyyz 89 -0.339287 1 Ce fyyz
79 -0.277900 1 Ce fyyz 71 0.194802 1 Ce fzzz
109 -0.179421 1 Ce gxyyz
Vector 53 Occ=0.000000D+00 E= 4.957480D-01
MO Center= -1.4D-01, 2.0D-08, 6.1D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.138900 1 Ce s 126 6.468710 2 N s
56 -6.048084 1 Ce dxx 59 -3.964381 1 Ce dyy
61 -3.964402 1 Ce dzz 92 -3.389948 1 Ce fxxx
127 -2.816737 2 N px 8 -1.997055 1 Ce s
10 -1.934798 1 Ce s 50 -1.758939 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.037752D-01
MO Center= 1.7D-01, 1.7D-08, 5.1D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.992562 1 Ce fxxy 27 1.806180 1 Ce py
57 1.569954 1 Ce dxy 98 -1.341073 1 Ce fyyy
100 -1.340857 1 Ce fyzz 128 -1.184132 2 N py
24 -0.555111 1 Ce py 63 -0.545755 1 Ce fxxy
83 -0.345133 1 Ce fxxy 132 -0.273506 2 N py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce 0.236134 0.000000 0.010000 -0.000029 -0.000000 -0.000004
2 N 3.353814 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 789.8 date: Mon Jul 20 13:44:03 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -529.447187134395
One electron energy = -1012.099768930759
Coulomb energy = 443.232143979939
Exchange-Corr. energy = -27.936982595217
Nuclear repulsion energy = 67.357420411642
Numeric. integr. density = 36.000007404085
Total iterative time = 9.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-4.501589D+00
MO Center= 1.2D-01, -6.7D-10, -5.3D-03, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.979323 1 Ce dxz 40 0.681802 1 Ce dxz
46 0.248247 1 Ce dxz
Vector 10 Occ=2.000000D+00 E=-4.492162D+00
MO Center= 1.2D-01, -5.5D-11, -5.3D-03, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564934 1 Ce dxx 38 0.392619 1 Ce dxx
35 -0.282931 1 Ce dyy 37 -0.282925 1 Ce dzz
41 -0.196351 1 Ce dyy 43 -0.196347 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823335D+00
MO Center= 1.4D-01, -2.1D-09, -5.2D-03, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.745813 1 Ce s 4 -0.549340 1 Ce s
8 -0.342110 1 Ce s 3 0.281908 1 Ce s
47 -0.197668 1 Ce dyy 49 -0.197669 1 Ce dzz
44 -0.185351 1 Ce dxx 50 -0.152055 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.217359D+00
MO Center= 4.9D-01, 2.5D-10, -4.1D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.443427 1 Ce px 20 0.391750 1 Ce px
14 0.328331 1 Ce px 122 0.252029 2 N s
Vector 13 Occ=2.000000D+00 E=-1.106448D+00
MO Center= 1.2D-01, 7.2D-09, -5.3D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.596025 1 Ce py 21 0.486932 1 Ce py
15 0.397452 1 Ce py 12 0.155295 1 Ce py
Vector 14 Occ=2.000000D+00 E=-1.106448D+00
MO Center= 1.2D-01, -5.1D-09, -5.3D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.596022 1 Ce pz 22 0.486930 1 Ce pz
16 0.397450 1 Ce pz 13 0.155295 1 Ce pz
Vector 15 Occ=2.000000D+00 E=-7.500089D-01
MO Center= 1.3D+00, -9.2D-10, -1.7D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.507766 2 N s 126 0.414467 2 N s
23 -0.372495 1 Ce px 20 -0.246139 1 Ce px
14 -0.201734 1 Ce px 50 0.168639 1 Ce dxx
118 -0.168902 2 N s
Vector 16 Occ=2.000000D+00 E=-4.925832D-01
MO Center= 1.2D+00, -3.2D-08, -1.7D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.542172 1 Ce dxy 63 0.383607 1 Ce fxxy
124 0.331121 2 N py 83 0.274274 1 Ce fxxy
73 0.268846 1 Ce fxxy 128 0.267183 2 N py
57 0.252523 1 Ce dxy 120 0.219944 2 N py
33 -0.165195 1 Ce dxy
Vector 17 Occ=2.000000D+00 E=-4.925831D-01
MO Center= 1.2D+00, 3.3D-08, -1.7D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.542163 1 Ce dxz 64 0.383593 1 Ce fxxz
125 0.331120 2 N pz 84 0.274264 1 Ce fxxz
74 0.268836 1 Ce fxxz 129 0.267182 2 N pz
58 0.252519 1 Ce dxz 121 0.219943 2 N pz
34 -0.165192 1 Ce dxz
Vector 18 Occ=2.000000D+00 E=-4.567122D-01
MO Center= 1.1D+00, -2.1D-09, -2.4D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384805 1 Ce fxyy 67 -0.384784 1 Ce fxzz
50 0.372319 1 Ce dxx 123 -0.313507 2 N px
75 -0.264105 1 Ce fxyy 77 -0.264091 1 Ce fxzz
62 0.260137 1 Ce fxxx 127 -0.246014 2 N px
130 -0.229748 2 N s 85 -0.226743 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.907437D-01
MO Center= 1.2D-01, -3.2D-08, -5.3D-03, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.269294 1 Ce fyyz 79 0.872268 1 Ce fyyz
89 0.725784 1 Ce fyyz 71 -0.422074 1 Ce fzzz
99 0.372540 1 Ce fyyz 81 -0.290071 1 Ce fzzz
91 -0.241335 1 Ce fzzz
Vector 20 Occ=0.000000D+00 E=-2.907437D-01
MO Center= 1.2D-01, 3.3D-08, -5.3D-03, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.269285 1 Ce fyzz 80 0.872262 1 Ce fyzz
90 0.725779 1 Ce fyzz 68 -0.422083 1 Ce fyyy
100 0.372537 1 Ce fyzz 78 -0.290077 1 Ce fyyy
88 -0.241341 1 Ce fyyy
Vector 21 Occ=0.000000D+00 E=-2.855240D-01
MO Center= -1.4D-01, 7.5D-09, -5.8D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.633893 1 Ce fxyy 67 0.633786 1 Ce fxzz
75 0.427357 1 Ce fxyy 77 0.427283 1 Ce fxzz
62 -0.424168 1 Ce fxxx 50 0.375379 1 Ce dxx
85 0.344504 1 Ce fxyy 87 0.344442 1 Ce fxzz
56 0.327343 1 Ce dxx 72 -0.294220 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.833966D-01
MO Center= -4.3D-02, -1.7D-10, -5.9D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.930010 1 Ce fxyy 67 -0.930052 1 Ce fxzz
75 0.639800 1 Ce fxyy 77 -0.639828 1 Ce fxzz
85 0.541065 1 Ce fxyy 87 -0.541087 1 Ce fxzz
95 0.316538 1 Ce fxyy 97 -0.316542 1 Ce fxzz
53 -0.229834 1 Ce dyy 55 0.229849 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.833162D-01
MO Center= -4.3D-02, 6.6D-09, -6.0D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859047 1 Ce fxyz 76 1.279122 1 Ce fxyz
86 1.081760 1 Ce fxyz 96 0.633143 1 Ce fxyz
54 -0.460534 1 Ce dyz 60 -0.335872 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.795602D-01
MO Center= -1.3D-01, 2.1D-07, -6.0D-03, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.119043 1 Ce fxxy 73 0.766859 1 Ce fxxy
83 0.660539 1 Ce fxxy 51 -0.523172 1 Ce dxy
57 -0.441312 1 Ce dxy 93 0.358679 1 Ce fxxy
68 -0.279995 1 Ce fyyy 70 -0.275518 1 Ce fyzz
78 -0.191914 1 Ce fyyy 80 -0.188786 1 Ce fyzz
Vector 25 Occ=0.000000D+00 E=-2.795601D-01
MO Center= -1.3D-01, -2.2D-07, -6.2D-03, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.119025 1 Ce fxxz 74 0.766846 1 Ce fxxz
84 0.660528 1 Ce fxxz 52 -0.523169 1 Ce dxz
58 -0.441310 1 Ce dxz 94 0.358674 1 Ce fxxz
71 -0.279988 1 Ce fzzz 69 -0.275518 1 Ce fyyz
81 -0.191909 1 Ce fzzz 79 -0.188786 1 Ce fyyz
Vector 26 Occ=0.000000D+00 E=-2.555697D-01
MO Center= -6.1D-01, 1.9D-08, -7.6D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.767851 1 Ce s 26 -0.545938 1 Ce px
23 0.255513 1 Ce px 5 0.233150 1 Ce s
8 -0.192602 1 Ce s 95 0.191846 1 Ce fxyy
97 0.191845 1 Ce fxzz 92 0.175346 1 Ce fxxx
4 -0.173619 1 Ce s 130 -0.166521 2 N s
Vector 27 Occ=0.000000D+00 E=-2.415124D-01
MO Center= 2.6D-01, -2.2D-09, -4.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.468406 1 Ce dyy 55 -0.468401 1 Ce dzz
65 0.439430 1 Ce fxyy 67 -0.439417 1 Ce fxzz
59 0.419104 1 Ce dyy 61 -0.419100 1 Ce dzz
75 0.303289 1 Ce fxyy 77 -0.303280 1 Ce fxzz
85 0.241010 1 Ce fxyy 87 -0.241003 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.414943D-01
MO Center= 2.6D-01, -1.9D-09, -4.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.936372 1 Ce dyz 66 0.880457 1 Ce fxyz
60 0.837900 1 Ce dyz 76 0.607767 1 Ce fxyz
86 0.483031 1 Ce fxyz 36 -0.267910 1 Ce dyz
48 0.195622 1 Ce dyz 42 -0.174590 1 Ce dyz
96 0.152306 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-1.695166D-01
MO Center= -1.9D-01, 2.5D-08, -6.3D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.239175 1 Ce py 30 0.705599 1 Ce py
24 -0.613360 1 Ce py 93 -0.515040 1 Ce fxxy
57 -0.466597 1 Ce dxy 98 -0.460765 1 Ce fyyy
100 -0.460815 1 Ce fyzz 63 -0.288613 1 Ce fxxy
51 -0.262300 1 Ce dxy 73 -0.203155 1 Ce fxxy
Vector 30 Occ=0.000000D+00 E=-1.695166D-01
MO Center= -1.9D-01, -3.0D-08, -6.4D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.239168 1 Ce pz 31 0.705596 1 Ce pz
25 -0.613356 1 Ce pz 94 -0.515036 1 Ce fxxz
58 -0.466589 1 Ce dxz 99 -0.460811 1 Ce fyyz
101 -0.460763 1 Ce fzzz 64 -0.288604 1 Ce fxxz
52 -0.262295 1 Ce dxz 74 -0.203149 1 Ce fxxz
Vector 31 Occ=0.000000D+00 E=-1.173333D-01
MO Center= -5.4D-01, -5.9D-09, -7.4D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.873450 1 Ce s 29 1.422483 1 Ce px
130 -1.401065 2 N s 26 1.019758 1 Ce px
92 -0.450123 1 Ce fxxx 23 -0.438822 1 Ce px
95 -0.415706 1 Ce fxyy 97 -0.415707 1 Ce fxzz
126 0.317163 2 N s 56 -0.251731 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.606307D-02
MO Center= 3.9D-01, 9.3D-09, -4.3D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.334042 1 Ce s 10 -2.635492 1 Ce s
56 -0.551217 1 Ce dxx 130 -0.532653 2 N s
59 -0.456199 1 Ce dyy 61 -0.456200 1 Ce dzz
8 -0.359312 1 Ce s 126 0.288042 2 N s
50 -0.279025 1 Ce dxx 131 0.265406 2 N px
Vector 33 Occ=0.000000D+00 E=-6.741656D-02
MO Center= 5.3D-01, 2.0D-08, -4.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.152436 1 Ce dxy 30 0.929696 1 Ce py
51 0.733091 1 Ce dxy 27 -0.546767 1 Ce py
63 0.523892 1 Ce fxxy 132 -0.478408 2 N py
128 -0.435279 2 N py 73 0.364591 1 Ce fxxy
83 0.283781 1 Ce fxxy 98 0.284898 1 Ce fyyy
Vector 34 Occ=0.000000D+00 E=-6.741650D-02
MO Center= 5.3D-01, -2.8D-08, -4.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.152419 1 Ce dxz 31 0.929692 1 Ce pz
52 0.733079 1 Ce dxz 28 -0.546766 1 Ce pz
64 0.523876 1 Ce fxxz 133 -0.478406 2 N pz
129 -0.435277 2 N pz 74 0.364580 1 Ce fxxz
84 0.283775 1 Ce fxxz 99 0.284969 1 Ce fyyz
Vector 35 Occ=0.000000D+00 E=-1.565400D-02
MO Center= 1.0D+00, 6.8D-09, -2.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.010573 2 N s 9 3.733881 1 Ce s
26 2.750960 1 Ce px 131 2.087364 2 N px
56 1.600370 1 Ce dxx 126 -1.437936 2 N s
29 1.399787 1 Ce px 10 -0.898269 1 Ce s
95 -0.802696 1 Ce fxyy 97 -0.802692 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.889726D-02
MO Center= 1.7D+00, -2.1D-08, -1.7D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.786179 2 N py 27 -1.576781 1 Ce py
93 0.836537 1 Ce fxxy 30 -0.798578 1 Ce py
98 0.654282 1 Ce fyyy 100 0.654297 1 Ce fyzz
128 -0.528795 2 N py 24 0.355366 1 Ce py
51 -0.353714 1 Ce dxy
Vector 37 Occ=0.000000D+00 E= 1.889729D-02
MO Center= 1.7D+00, 9.1D-09, -1.5D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.786170 2 N pz 28 -1.576773 1 Ce pz
94 0.836529 1 Ce fxxz 31 -0.798574 1 Ce pz
99 0.654291 1 Ce fyyz 101 0.654281 1 Ce fzzz
129 -0.528792 2 N pz 25 0.355364 1 Ce pz
52 -0.353709 1 Ce dxz
Vector 38 Occ=0.000000D+00 E= 5.086833D-02
MO Center= 8.7D-01, 4.0D-09, -3.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.730690 2 N s 9 -3.556842 1 Ce s
126 -3.292952 2 N s 29 -2.095727 1 Ce px
26 -1.889425 1 Ce px 131 -1.782982 2 N px
95 0.862312 1 Ce fxyy 97 0.862302 1 Ce fxzz
122 0.620593 2 N s 59 -0.533615 1 Ce dyy
Vector 39 Occ=0.000000D+00 E= 5.500965D-02
MO Center= 2.8D-01, -8.8D-08, -4.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.756361 1 Ce py 93 -4.053550 1 Ce fxxy
98 -3.901812 1 Ce fyyy 100 -3.901785 1 Ce fyzz
24 -2.638432 1 Ce py 30 -1.301611 1 Ce py
88 -0.513449 1 Ce fyyy 90 -0.513435 1 Ce fyzz
83 -0.443181 1 Ce fxxy 51 0.279077 1 Ce dxy
Vector 40 Occ=0.000000D+00 E= 5.500969D-02
MO Center= 2.8D-01, 8.7D-08, -4.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.756310 1 Ce pz 94 -4.053527 1 Ce fxxz
99 -3.901763 1 Ce fyyz 101 -3.901794 1 Ce fzzz
25 -2.638418 1 Ce pz 31 -1.301606 1 Ce pz
89 -0.513433 1 Ce fyyz 91 -0.513445 1 Ce fzzz
84 -0.443180 1 Ce fxxz 52 0.279072 1 Ce dxz
Vector 41 Occ=0.000000D+00 E= 7.002023D-02
MO Center= 4.6D-01, -4.8D-10, -4.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.208976 1 Ce s 59 -4.224961 1 Ce dyy
61 -4.224948 1 Ce dzz 56 -2.972604 1 Ce dxx
10 -2.928769 1 Ce s 26 1.544084 1 Ce px
130 -1.507632 2 N s 8 -1.302308 1 Ce s
126 -1.276467 2 N s 127 0.895411 2 N px
Vector 42 Occ=0.000000D+00 E= 9.248838D-02
MO Center= 7.4D-01, 4.0D-10, -3.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.218912 1 Ce s 26 6.487464 1 Ce px
92 -3.115069 1 Ce fxxx 130 -2.896703 2 N s
56 -2.824237 1 Ce dxx 95 -2.788337 1 Ce fxyy
97 -2.788347 1 Ce fxzz 131 2.769954 2 N px
126 2.747984 2 N s 23 -2.406103 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.489977D-01
MO Center= 1.1D-01, 6.2D-11, -5.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060824 1 Ce dyy 61 -1.060811 1 Ce dzz
112 -0.489989 1 Ce gyyyy 116 0.489984 1 Ce gzzzz
105 -0.473304 1 Ce gxxyy 107 0.473310 1 Ce gxxzz
47 -0.304867 1 Ce dyy 49 0.304864 1 Ce dzz
53 -0.187968 1 Ce dyy 55 0.187966 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.490000D-01
MO Center= 1.1D-01, 2.9D-10, -5.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121630 1 Ce dyz 113 -0.979958 1 Ce gyyyz
115 -0.979958 1 Ce gyzzz 106 -0.946606 1 Ce gxxyz
48 -0.609728 1 Ce dyz 54 -0.375951 1 Ce dyz
42 0.299609 1 Ce dyz 36 0.261312 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, 2.3D-08, -4.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.158404 1 Ce dxy 27 1.892733 1 Ce py
132 -1.511512 2 N py 108 -1.075673 1 Ce gxyyy
110 -1.075666 1 Ce gxyzz 103 -0.841804 1 Ce gxxxy
30 0.691726 1 Ce py 24 -0.660657 1 Ce py
93 -0.625998 1 Ce fxxy 45 -0.589723 1 Ce dxy
Vector 46 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, -7.8D-09, -4.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.158356 1 Ce dxz 28 1.892725 1 Ce pz
133 -1.511504 2 N pz 109 -1.075657 1 Ce gxyyz
111 -1.075650 1 Ce gxzzz 104 -0.841796 1 Ce gxxxz
31 0.691723 1 Ce pz 25 -0.660654 1 Ce pz
94 -0.625994 1 Ce fxxz 46 -0.589714 1 Ce dxz
Vector 47 Occ=0.000000D+00 E= 2.600162D-01
MO Center= 9.9D-01, -6.5D-09, -2.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.641794 1 Ce px 130 -14.003482 2 N s
95 -7.775477 1 Ce fxyy 97 -7.775470 1 Ce fxzz
92 -7.496409 1 Ce fxxx 23 -7.299583 1 Ce px
56 6.225450 1 Ce dxx 131 4.978402 2 N px
126 -4.275564 2 N s 9 3.781738 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.369611D-01
MO Center= 4.3D-01, -3.2D-09, -4.3D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.170824 1 Ce px 92 -4.993630 1 Ce fxxx
9 -3.264143 1 Ce s 95 -3.223094 1 Ce fxyy
97 -3.223162 1 Ce fxzz 130 -2.835616 2 N s
59 2.275990 1 Ce dyy 61 2.275977 1 Ce dzz
23 -1.940209 1 Ce px 131 1.418148 2 N px
Vector 49 Occ=0.000000D+00 E= 3.441524D-01
MO Center= 2.1D-01, 1.5D-10, -5.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909484 1 Ce fxyy 97 -1.909396 1 Ce fxzz
65 -0.485630 1 Ce fxyy 67 0.485618 1 Ce fxzz
85 -0.285694 1 Ce fxyy 87 0.285690 1 Ce fxzz
75 -0.234843 1 Ce fxyy 77 0.234838 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.441746D-01
MO Center= 2.1D-01, -1.9D-10, -5.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.818871 1 Ce fxyz 66 -0.971308 1 Ce fxyz
86 -0.571549 1 Ce fxyz 76 -0.469825 1 Ce fxyz
106 -0.196103 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.556567D-01
MO Center= 1.0D-01, 1.5D-10, -5.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.419739 1 Ce fyzz 98 -0.806335 1 Ce fyyy
70 -0.584865 1 Ce fyzz 90 -0.339546 1 Ce fyzz
80 -0.278111 1 Ce fyzz 68 0.194954 1 Ce fyyy
110 -0.179555 1 Ce gxyzz
Vector 52 Occ=0.000000D+00 E= 3.556567D-01
MO Center= 1.0D-01, -6.6D-11, -5.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.419754 1 Ce fyyz 101 -0.806320 1 Ce fzzz
69 -0.584868 1 Ce fyyz 89 -0.339547 1 Ce fyyz
79 -0.278112 1 Ce fyyz 71 0.194951 1 Ce fzzz
109 -0.179558 1 Ce gxyyz
Vector 53 Occ=0.000000D+00 E= 4.957480D-01
MO Center= -1.4D-01, 2.0D-08, -6.1D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.138900 1 Ce s 126 6.468710 2 N s
56 -6.048084 1 Ce dxx 59 -3.964381 1 Ce dyy
61 -3.964402 1 Ce dzz 92 -3.389948 1 Ce fxxx
127 -2.816737 2 N px 8 -1.997055 1 Ce s
10 -1.934798 1 Ce s 50 -1.758939 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.037752D-01
MO Center= 1.7D-01, -3.2D-09, -5.1D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.992565 1 Ce fxxy 27 1.806182 1 Ce py
57 1.569955 1 Ce dxy 98 -1.341074 1 Ce fyyy
100 -1.340858 1 Ce fyzz 128 -1.184133 2 N py
24 -0.555112 1 Ce py 63 -0.545756 1 Ce fxxy
83 -0.345133 1 Ce fxxy 132 -0.273506 2 N py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce 0.236134 0.000000 -0.010000 -0.000029 -0.000000 0.000004
2 N 3.353814 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 807.1 date: Mon Jul 20 13:44:21 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -529.447154038845
One electron energy = -1011.662245076359
Coulomb energy = 443.005806503688
Exchange-Corr. energy = -27.933122245039
Nuclear repulsion energy = 67.142406778864
Numeric. integr. density = 36.000006499954
Total iterative time = 12.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-4.502423D+00
MO Center= 1.2D-01, -3.8D-12, -3.7D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692570 1 Ce dxy 34 -0.692481 1 Ce dxz
39 0.482155 1 Ce dxy 40 -0.482093 1 Ce dxz
45 0.175534 1 Ce dxy 46 -0.175511 1 Ce dxz
Vector 10 Occ=2.000000D+00 E=-4.492955D+00
MO Center= 1.2D-01, -3.8D-12, -3.6D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564953 1 Ce dxx 38 0.392654 1 Ce dxx
35 -0.282954 1 Ce dyy 37 -0.282954 1 Ce dzz
41 -0.196360 1 Ce dyy 43 -0.196360 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823426D+00
MO Center= 1.4D-01, 1.8D-10, 1.9D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.746104 1 Ce s 4 -0.549572 1 Ce s
8 -0.342446 1 Ce s 3 0.282023 1 Ce s
47 -0.197901 1 Ce dyy 49 -0.197901 1 Ce dzz
44 -0.185400 1 Ce dxx 50 -0.152028 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.215670D+00
MO Center= 4.9D-01, 2.7D-11, 2.7D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.444852 1 Ce px 20 0.391473 1 Ce px
14 0.328668 1 Ce px 122 0.251152 2 N s
Vector 13 Occ=2.000000D+00 E=-1.106861D+00
MO Center= 1.2D-01, -2.3D-10, -2.3D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421584 1 Ce py 25 0.421677 1 Ce pz
21 0.344492 1 Ce py 22 0.344568 1 Ce pz
15 0.281101 1 Ce py 16 0.281163 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.106861D+00
MO Center= 1.2D-01, -8.0D-12, -1.1D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421677 1 Ce py 25 -0.421584 1 Ce pz
21 0.344568 1 Ce py 22 -0.344492 1 Ce pz
15 0.281163 1 Ce py 16 -0.281101 1 Ce pz
Vector 15 Occ=2.000000D+00 E=-7.512043D-01
MO Center= 1.3D+00, -1.1D-10, -1.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.508271 2 N s 126 0.414255 2 N s
23 -0.370938 1 Ce px 20 -0.245962 1 Ce px
14 -0.201529 1 Ce px 50 0.168715 1 Ce dxx
118 -0.169151 2 N s
Vector 16 Occ=2.000000D+00 E=-4.911978D-01
MO Center= 1.2D+00, 2.9D-10, 2.9D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.382456 1 Ce dxy 52 0.382574 1 Ce dxz
63 0.271223 1 Ce fxxy 64 0.271306 1 Ce fxxz
124 0.234004 2 N py 125 0.234076 2 N pz
83 0.193194 1 Ce fxxy 84 0.193254 1 Ce fxxz
73 0.190022 1 Ce fxxy 74 0.190080 1 Ce fxxz
Vector 17 Occ=2.000000D+00 E=-4.911978D-01
MO Center= 1.2D+00, 4.3D-11, 3.9D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.382574 1 Ce dxy 52 -0.382456 1 Ce dxz
63 0.271306 1 Ce fxxy 64 -0.271223 1 Ce fxxz
124 0.234076 2 N py 125 -0.234004 2 N pz
83 0.193254 1 Ce fxxy 84 -0.193194 1 Ce fxxz
73 0.190080 1 Ce fxxy 74 -0.190022 1 Ce fxxz
Vector 18 Occ=2.000000D+00 E=-4.560663D-01
MO Center= 1.1D+00, -5.3D-10, -5.3D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384711 1 Ce fxyy 67 -0.384711 1 Ce fxzz
50 0.371875 1 Ce dxx 123 -0.313933 2 N px
75 -0.263594 1 Ce fxyy 77 -0.263594 1 Ce fxzz
62 0.260058 1 Ce fxxx 127 -0.246478 2 N px
130 -0.228602 2 N s 85 -0.226354 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.915263D-01
MO Center= 1.2D-01, 2.1D-10, 2.0D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.897431 1 Ce fyyz 70 0.898080 1 Ce fyzz
79 0.616699 1 Ce fyyz 80 0.617144 1 Ce fyzz
89 0.513066 1 Ce fyyz 90 0.513437 1 Ce fyzz
68 -0.298647 1 Ce fyyy 71 -0.298431 1 Ce fzzz
99 0.263018 1 Ce fyyz 100 0.263208 1 Ce fyzz
Vector 20 Occ=0.000000D+00 E=-2.915263D-01
MO Center= 1.2D-01, 2.7D-10, 2.7D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.898080 1 Ce fyyz 70 -0.897431 1 Ce fyzz
79 0.617144 1 Ce fyyz 80 -0.616699 1 Ce fyzz
89 0.513437 1 Ce fyyz 90 -0.513066 1 Ce fyzz
68 0.298431 1 Ce fyyy 71 -0.298647 1 Ce fzzz
99 0.263208 1 Ce fyyz 100 -0.263018 1 Ce fyzz
Vector 21 Occ=0.000000D+00 E=-2.862188D-01
MO Center= -1.4D-01, 1.3D-09, 1.3D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.634574 1 Ce fxyy 67 0.634574 1 Ce fxzz
75 0.427817 1 Ce fxyy 77 0.427817 1 Ce fxzz
62 -0.424653 1 Ce fxxx 50 0.374651 1 Ce dxx
85 0.344508 1 Ce fxyy 87 0.344508 1 Ce fxzz
56 0.326304 1 Ce dxx 72 -0.294557 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.840965D-01
MO Center= -4.2D-02, 4.2D-10, 4.1D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.930777 1 Ce fxyy 67 -0.930777 1 Ce fxzz
75 0.640302 1 Ce fxyy 77 -0.640302 1 Ce fxzz
85 0.541335 1 Ce fxyy 87 -0.541335 1 Ce fxzz
95 0.316362 1 Ce fxyy 97 -0.316362 1 Ce fxzz
53 -0.229372 1 Ce dyy 55 0.229372 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.840161D-01
MO Center= -4.3D-02, -9.3D-10, -9.1D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.860550 1 Ce fxyz 76 1.280106 1 Ce fxyz
86 1.082284 1 Ce fxyz 96 0.632789 1 Ce fxyz
54 -0.459587 1 Ce dyz 60 -0.334299 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.802156D-01
MO Center= -1.3D-01, -1.8D-09, -1.8D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.791874 1 Ce fxxy 64 0.792034 1 Ce fxxz
73 0.542624 1 Ce fxxy 74 0.542734 1 Ce fxxz
83 0.467117 1 Ce fxxy 84 0.467212 1 Ce fxxz
51 -0.369603 1 Ce dxy 52 -0.369678 1 Ce dxz
57 -0.310916 1 Ce dxy 58 -0.310979 1 Ce dxz
Vector 25 Occ=0.000000D+00 E=-2.802156D-01
MO Center= -1.3D-01, -1.6D-10, -1.6D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.792034 1 Ce fxxy 64 -0.791874 1 Ce fxxz
73 0.542734 1 Ce fxxy 74 -0.542624 1 Ce fxxz
83 0.467212 1 Ce fxxy 84 -0.467117 1 Ce fxxz
51 -0.369678 1 Ce dxy 52 0.369603 1 Ce dxz
57 -0.310979 1 Ce dxy 58 0.310916 1 Ce dxz
Vector 26 Occ=0.000000D+00 E=-2.559118D-01
MO Center= -6.1D-01, 4.2D-09, 4.2D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.766273 1 Ce s 26 -0.548208 1 Ce px
23 0.255833 1 Ce px 5 0.233313 1 Ce s
8 -0.192664 1 Ce s 95 0.192182 1 Ce fxyy
97 0.192182 1 Ce fxzz 92 0.176745 1 Ce fxxx
4 -0.173707 1 Ce s 130 -0.164647 2 N s
Vector 27 Occ=0.000000D+00 E=-2.418475D-01
MO Center= 2.6D-01, -2.8D-10, -2.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.468859 1 Ce dyy 55 -0.468859 1 Ce dzz
65 0.438469 1 Ce fxyy 67 -0.438469 1 Ce fxzz
59 0.419034 1 Ce dyy 61 -0.419034 1 Ce dzz
75 0.302609 1 Ce fxyy 77 -0.302609 1 Ce fxzz
85 0.240201 1 Ce fxyy 87 -0.240201 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.418295D-01
MO Center= 2.6D-01, 1.1D-10, 1.0D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.937288 1 Ce dyz 66 0.878531 1 Ce fxyz
60 0.837769 1 Ce dyz 76 0.606403 1 Ce fxyz
86 0.481409 1 Ce fxyz 36 -0.268199 1 Ce dyz
48 0.196028 1 Ce dyz 42 -0.174811 1 Ce dyz
96 0.150415 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-1.698993D-01
MO Center= -1.9D-01, -2.6D-09, -2.6D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.875960 1 Ce py 28 0.876241 1 Ce pz
30 0.496384 1 Ce py 31 0.496543 1 Ce pz
24 -0.433251 1 Ce py 25 -0.433390 1 Ce pz
93 -0.363268 1 Ce fxxy 94 -0.363384 1 Ce fxxz
57 -0.333155 1 Ce dxy 58 -0.333262 1 Ce dxz
Vector 30 Occ=0.000000D+00 E=-1.698993D-01
MO Center= -1.9D-01, -7.8D-11, -8.8D-11, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.876241 1 Ce py 28 -0.875960 1 Ce pz
30 0.496543 1 Ce py 31 -0.496384 1 Ce pz
24 -0.433390 1 Ce py 25 0.433251 1 Ce pz
93 -0.363384 1 Ce fxxy 94 0.363268 1 Ce fxxz
57 -0.333262 1 Ce dxy 58 0.333155 1 Ce dxz
Vector 31 Occ=0.000000D+00 E=-1.179733D-01
MO Center= -5.4D-01, -1.0D-09, -1.0D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.856635 1 Ce s 29 1.413512 1 Ce px
130 -1.384244 2 N s 26 1.010987 1 Ce px
92 -0.447505 1 Ce fxxx 23 -0.438986 1 Ce px
95 -0.413143 1 Ce fxyy 97 -0.413143 1 Ce fxzz
126 0.325402 2 N s 56 -0.258635 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.610939D-02
MO Center= 3.9D-01, 9.1D-09, 9.2D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.322329 1 Ce s 10 -2.634387 1 Ce s
56 -0.550392 1 Ce dxx 130 -0.523440 2 N s
59 -0.455244 1 Ce dyy 61 -0.455244 1 Ce dzz
8 -0.358318 1 Ce s 126 0.287039 2 N s
50 -0.279280 1 Ce dxx 131 0.265662 2 N px
Vector 33 Occ=0.000000D+00 E=-6.860770D-02
MO Center= 5.3D-01, -7.7D-09, -7.7D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.807624 1 Ce dxy 58 0.807946 1 Ce dxz
30 0.655411 1 Ce py 31 0.655672 1 Ce pz
51 0.518783 1 Ce dxy 52 0.518990 1 Ce dxz
27 -0.369019 1 Ce py 28 -0.369166 1 Ce pz
63 0.368580 1 Ce fxxy 64 0.368727 1 Ce fxxz
Vector 34 Occ=0.000000D+00 E=-6.860770D-02
MO Center= 5.3D-01, -4.9D-11, -7.2D-11, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.807946 1 Ce dxy 58 -0.807624 1 Ce dxz
30 0.655672 1 Ce py 31 -0.655411 1 Ce pz
51 0.518990 1 Ce dxy 52 -0.518783 1 Ce dxz
27 -0.369166 1 Ce py 28 0.369019 1 Ce pz
63 0.368727 1 Ce fxxy 64 -0.368580 1 Ce fxxz
Vector 35 Occ=0.000000D+00 E=-1.608320D-02
MO Center= 9.9D-01, 9.9D-10, 1.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.990996 2 N s 9 3.746537 1 Ce s
26 2.727658 1 Ce px 131 2.067629 2 N px
56 1.595148 1 Ce dxx 126 -1.442144 2 N s
29 1.413065 1 Ce px 10 -0.896313 1 Ce s
95 -0.794794 1 Ce fxyy 97 -0.794794 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.916136D-02
MO Center= 1.7D+00, -1.2D-09, -1.2D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.260186 2 N py 133 1.260608 2 N pz
27 -1.112970 1 Ce py 28 -1.113343 1 Ce pz
93 0.588562 1 Ce fxxy 94 0.588759 1 Ce fxxz
30 -0.561414 1 Ce py 31 -0.561602 1 Ce pz
98 0.462125 1 Ce fyyy 99 0.462288 1 Ce fyyz
Vector 37 Occ=0.000000D+00 E= 1.916136D-02
MO Center= 1.7D+00, 5.9D-12, 7.0D-12, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.260608 2 N py 133 -1.260186 2 N pz
27 -1.113343 1 Ce py 28 1.112970 1 Ce pz
93 0.588759 1 Ce fxxy 94 -0.588562 1 Ce fxxz
30 -0.561602 1 Ce py 31 0.561414 1 Ce pz
98 0.462280 1 Ce fyyy 99 -0.462134 1 Ce fyyz
Vector 38 Occ=0.000000D+00 E= 5.071862D-02
MO Center= 8.6D-01, 1.3D-09, 1.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.690442 2 N s 9 -3.583054 1 Ce s
126 -3.294218 2 N s 29 -2.094912 1 Ce px
26 -1.854453 1 Ce px 131 -1.769048 2 N px
95 0.848332 1 Ce fxyy 97 0.848332 1 Ce fxzz
122 0.619635 2 N s 10 -0.516453 1 Ce s
Vector 39 Occ=0.000000D+00 E= 5.468921D-02
MO Center= 2.7D-01, -1.1D-09, -1.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.892100 1 Ce py 28 6.891000 1 Ce pz
93 -2.863694 1 Ce fxxy 94 -2.863237 1 Ce fxxz
98 -2.756503 1 Ce fyyy 99 -2.756042 1 Ce fyyz
100 -2.756482 1 Ce fyzz 101 -2.756063 1 Ce fzzz
24 -1.864358 1 Ce py 25 -1.864061 1 Ce pz
Vector 40 Occ=0.000000D+00 E= 5.468921D-02
MO Center= 2.7D-01, -7.3D-12, -1.7D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.891000 1 Ce py 28 -6.892100 1 Ce pz
93 -2.863237 1 Ce fxxy 94 2.863694 1 Ce fxxz
98 -2.756063 1 Ce fyyy 99 2.756482 1 Ce fyyz
100 -2.756042 1 Ce fyzz 101 2.756503 1 Ce fzzz
24 -1.864061 1 Ce py 25 1.864358 1 Ce pz
Vector 41 Occ=0.000000D+00 E= 6.974850D-02
MO Center= 4.9D-01, -5.6D-10, -5.6D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.103004 1 Ce s 59 -4.214473 1 Ce dyy
61 -4.214473 1 Ce dzz 56 -2.959481 1 Ce dxx
10 -2.909181 1 Ce s 26 1.475085 1 Ce px
130 -1.447819 2 N s 8 -1.298135 1 Ce s
126 -1.282497 2 N s 127 0.896143 2 N px
Vector 42 Occ=0.000000D+00 E= 9.217829D-02
MO Center= 7.4D-01, -6.2D-11, -6.2D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.379991 1 Ce s 26 6.508910 1 Ce px
92 -3.107140 1 Ce fxxx 130 -2.915158 2 N s
56 -2.838775 1 Ce dxx 95 -2.787666 1 Ce fxyy
97 -2.787666 1 Ce fxzz 131 2.764826 2 N px
126 2.703407 2 N s 23 -2.401645 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.487439D-01
MO Center= 1.1D-01, 7.3D-12, 7.1D-12, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060877 1 Ce dyy 61 -1.060877 1 Ce dzz
112 -0.489675 1 Ce gyyyy 116 0.489675 1 Ce gzzzz
105 -0.472713 1 Ce gxxyy 107 0.472713 1 Ce gxxzz
47 -0.304796 1 Ce dyy 49 0.304796 1 Ce dzz
53 -0.188201 1 Ce dyy 55 0.188201 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.487461D-01
MO Center= 1.1D-01, -3.7D-11, -3.8D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121750 1 Ce dyz 113 -0.979334 1 Ce gyyyz
115 -0.979334 1 Ce gyzzz 106 -0.945417 1 Ce gxxyz
48 -0.609588 1 Ce dyz 54 -0.376420 1 Ce dyz
42 0.299529 1 Ce dyz 36 0.261297 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.306153D-01
MO Center= 3.7D-01, 1.4D-09, 1.4D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.229196 1 Ce dxy 58 2.229741 1 Ce dxz
27 1.332817 1 Ce py 28 1.333143 1 Ce pz
132 -1.063634 2 N py 133 -1.063894 2 N pz
108 -0.760433 1 Ce gxyyy 109 -0.760618 1 Ce gxyyz
110 -0.760432 1 Ce gxyzz 111 -0.760619 1 Ce gxzzz
Vector 46 Occ=0.000000D+00 E= 2.306153D-01
MO Center= 3.7D-01, 8.2D-11, 8.2D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.229741 1 Ce dxy 58 -2.229196 1 Ce dxz
27 1.333143 1 Ce py 28 -1.332817 1 Ce pz
132 -1.063894 2 N py 133 1.063634 2 N pz
108 -0.760619 1 Ce gxyyy 109 0.760432 1 Ce gxyyz
110 -0.760618 1 Ce gxyzz 111 0.760433 1 Ce gxzzz
Vector 47 Occ=0.000000D+00 E= 2.596211D-01
MO Center= 9.8D-01, -6.6D-10, -6.6D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.553217 1 Ce px 130 -13.917445 2 N s
95 -7.747235 1 Ce fxyy 97 -7.747235 1 Ce fxzz
92 -7.443771 1 Ce fxxx 23 -7.263913 1 Ce px
56 6.216413 1 Ce dxx 131 4.950857 2 N px
126 -4.297920 2 N s 9 3.790697 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.343366D-01
MO Center= 4.3D-01, -2.3D-10, -2.3D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.294634 1 Ce px 92 -5.026752 1 Ce fxxx
95 -3.270530 1 Ce fxyy 97 -3.270530 1 Ce fxzz
9 -3.232159 1 Ce s 130 -2.889480 2 N s
59 2.276988 1 Ce dyy 61 2.276988 1 Ce dzz
23 -1.991947 1 Ce px 131 1.444259 2 N px
Vector 49 Occ=0.000000D+00 E= 3.439399D-01
MO Center= 2.1D-01, -3.2D-11, -3.2D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909572 1 Ce fxyy 97 -1.909572 1 Ce fxzz
65 -0.485270 1 Ce fxyy 67 0.485270 1 Ce fxzz
85 -0.285295 1 Ce fxyy 87 0.285295 1 Ce fxzz
75 -0.234592 1 Ce fxyy 77 0.234592 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.439620D-01
MO Center= 2.1D-01, 3.4D-11, 3.4D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.819135 1 Ce fxyz 66 -0.970600 1 Ce fxyz
86 -0.570755 1 Ce fxyz 76 -0.469326 1 Ce fxyz
106 -0.198863 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.553255D-01
MO Center= 1.0D-01, 6.3D-13, 5.8D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.710618 1 Ce fyyz 100 -1.714520 1 Ce fyzz
98 0.571324 1 Ce fyyy 101 -0.570024 1 Ce fzzz
69 -0.413354 1 Ce fyyz 70 0.414297 1 Ce fyzz
89 -0.239714 1 Ce fyyz 90 0.240261 1 Ce fyzz
79 -0.196544 1 Ce fyyz 80 0.196992 1 Ce fyzz
Vector 52 Occ=0.000000D+00 E= 3.553255D-01
MO Center= 1.0D-01, 3.9D-12, 3.9D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.714520 1 Ce fyyz 100 1.710618 1 Ce fyzz
98 -0.570024 1 Ce fyyy 101 -0.571324 1 Ce fzzz
69 -0.414297 1 Ce fyyz 70 -0.413354 1 Ce fyzz
89 -0.240261 1 Ce fyyz 90 -0.239714 1 Ce fyzz
79 -0.196992 1 Ce fyyz 80 -0.196544 1 Ce fyzz
Vector 53 Occ=0.000000D+00 E= 4.958683D-01
MO Center= -1.4D-01, 5.0D-09, 5.0D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.149019 1 Ce s 126 6.436362 2 N s
56 -6.039567 1 Ce dxx 59 -3.965415 1 Ce dyy
61 -3.965415 1 Ce dzz 92 -3.386789 1 Ce fxxx
127 -2.808867 2 N px 8 -1.994213 1 Ce s
10 -1.934195 1 Ce s 50 -1.743178 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.027893D-01
MO Center= 1.7D-01, -2.7D-09, -2.7D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.113233 1 Ce fxxy 94 2.113895 1 Ce fxxz
27 1.253004 1 Ce py 28 1.253396 1 Ce pz
57 1.104602 1 Ce dxy 58 1.104948 1 Ce dxz
98 -0.936900 1 Ce fyyy 99 -0.937070 1 Ce fyyz
100 -0.936777 1 Ce fyzz 101 -0.937193 1 Ce fzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce 0.236134 0.000000 0.000000 -0.006554 -0.000000 -0.000000
2 N 3.363814 0.000000 0.000000 0.006554 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 826.6 date: Mon Jul 20 13:44:40 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -529.447137187360
One electron energy = -1012.541027040418
Coulomb energy = 443.460243024587
Exchange-Corr. energy = -27.940866182820
Nuclear repulsion energy = 67.574513011291
Numeric. integr. density = 35.999991101970
Total iterative time = 12.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-4.500766D+00
MO Center= 1.2D-01, -6.7D-12, -6.6D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692558 1 Ce dxy 34 -0.692416 1 Ce dxz
39 0.482167 1 Ce dxy 40 -0.482069 1 Ce dxz
45 0.175582 1 Ce dxy 46 -0.175546 1 Ce dxz
Vector 10 Occ=2.000000D+00 E=-4.491372D+00
MO Center= 1.2D-01, -1.7D-11, -1.7D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564925 1 Ce dxx 38 0.392593 1 Ce dxx
35 -0.282916 1 Ce dyy 37 -0.282916 1 Ce dzz
41 -0.196343 1 Ce dyy 43 -0.196343 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823266D+00
MO Center= 1.5D-01, 1.5D-11, 1.6D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.745513 1 Ce s 4 -0.549101 1 Ce s
8 -0.341762 1 Ce s 3 0.281789 1 Ce s
47 -0.197430 1 Ce dyy 49 -0.197430 1 Ce dzz
44 -0.185306 1 Ce dxx 50 -0.152070 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.219066D+00
MO Center= 4.9D-01, 5.2D-11, 5.2D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.442033 1 Ce px 20 0.392077 1 Ce px
14 0.328011 1 Ce px 122 0.252888 2 N s
Vector 13 Occ=2.000000D+00 E=-1.106044D+00
MO Center= 1.2D-01, 3.0D-11, 3.1D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421220 1 Ce py 25 0.421333 1 Ce pz
21 0.344050 1 Ce py 22 0.344142 1 Ce pz
15 0.280912 1 Ce py 16 0.280987 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.106044D+00
MO Center= 1.2D-01, -4.4D-12, -6.6D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.421333 1 Ce py 25 -0.421220 1 Ce pz
21 0.344142 1 Ce py 22 -0.344050 1 Ce pz
15 0.280987 1 Ce py 16 -0.280912 1 Ce pz
Vector 15 Occ=2.000000D+00 E=-7.487959D-01
MO Center= 1.3D+00, -2.9D-10, -2.8D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.507272 2 N s 126 0.414672 2 N s
23 -0.374049 1 Ce px 20 -0.246305 1 Ce px
14 -0.201917 1 Ce px 50 0.168554 1 Ce dxx
118 -0.168654 2 N s
Vector 16 Occ=2.000000D+00 E=-4.939792D-01
MO Center= 1.2D+00, 6.1D-10, 6.1D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.384172 1 Ce dxy 52 0.384303 1 Ce dxz
63 0.271197 1 Ce fxxy 64 0.271289 1 Ce fxxz
124 0.234197 2 N py 125 0.234277 2 N pz
83 0.194635 1 Ce fxxy 84 0.194702 1 Ce fxxz
73 0.190127 1 Ce fxxy 74 0.190192 1 Ce fxxz
Vector 17 Occ=2.000000D+00 E=-4.939792D-01
MO Center= 1.2D+00, 7.4D-11, 7.0D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.384303 1 Ce dxy 52 -0.384172 1 Ce dxz
63 0.271289 1 Ce fxxy 64 -0.271197 1 Ce fxxz
124 0.234277 2 N py 125 -0.234197 2 N pz
83 0.194702 1 Ce fxxy 84 -0.194635 1 Ce fxxz
73 0.190192 1 Ce fxxy 74 -0.190127 1 Ce fxxz
Vector 18 Occ=2.000000D+00 E=-4.573630D-01
MO Center= 1.1D+00, -1.1D-09, -1.1D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384903 1 Ce fxyy 67 -0.384903 1 Ce fxzz
50 0.372731 1 Ce dxx 123 -0.313077 2 N px
75 -0.264639 1 Ce fxyy 77 -0.264639 1 Ce fxzz
62 0.260234 1 Ce fxxx 127 -0.245538 2 N px
130 -0.230924 2 N s 85 -0.227169 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.899683D-01
MO Center= 1.2D-01, 2.7D-10, 2.7D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.897508 1 Ce fyyz 70 0.897550 1 Ce fyzz
79 0.616796 1 Ce fyyz 80 0.616825 1 Ce fyzz
89 0.513281 1 Ce fyyz 90 0.513305 1 Ce fyzz
68 -0.298456 1 Ce fyyy 71 -0.298442 1 Ce fzzz
99 0.263796 1 Ce fyyz 100 0.263809 1 Ce fyzz
Vector 20 Occ=0.000000D+00 E=-2.899683D-01
MO Center= 1.2D-01, 5.0D-10, 5.0D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.897550 1 Ce fyyz 70 -0.897508 1 Ce fyzz
79 0.616825 1 Ce fyyz 80 -0.616796 1 Ce fyzz
89 0.513305 1 Ce fyyz 90 -0.513281 1 Ce fyzz
68 0.298442 1 Ce fyyy 71 -0.298456 1 Ce fzzz
99 0.263809 1 Ce fyyz 100 -0.263796 1 Ce fyzz
Vector 21 Occ=0.000000D+00 E=-2.848322D-01
MO Center= -1.4D-01, 3.1D-09, 3.1D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.633106 1 Ce fxyy 67 0.633106 1 Ce fxzz
75 0.426817 1 Ce fxyy 77 0.426817 1 Ce fxzz
62 -0.423683 1 Ce fxxx 50 0.376106 1 Ce dxx
85 0.344432 1 Ce fxyy 87 0.344432 1 Ce fxzz
56 0.328385 1 Ce dxx 72 -0.293894 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.827044D-01
MO Center= -4.3D-02, 8.1D-10, 7.9D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.929343 1 Ce fxyy 67 -0.929343 1 Ce fxzz
75 0.639365 1 Ce fxyy 77 -0.639365 1 Ce fxzz
85 0.540849 1 Ce fxyy 87 -0.540849 1 Ce fxzz
95 0.316727 1 Ce fxyy 97 -0.316727 1 Ce fxzz
53 -0.230286 1 Ce dyy 55 0.230286 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.826239D-01
MO Center= -4.4D-02, -1.8D-09, -1.8D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.857659 1 Ce fxyz 76 1.278217 1 Ce fxyz
86 1.081300 1 Ce fxyz 96 0.633514 1 Ce fxyz
54 -0.461428 1 Ce dyz 60 -0.337402 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.789110D-01
MO Center= -1.3D-01, -5.0D-09, -5.0D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.790532 1 Ce fxxy 64 0.790721 1 Ce fxxz
73 0.541768 1 Ce fxxy 74 0.541897 1 Ce fxxz
83 0.466932 1 Ce fxxy 84 0.467043 1 Ce fxxz
51 -0.370197 1 Ce dxy 52 -0.370285 1 Ce dxz
57 -0.313128 1 Ce dxy 58 -0.313203 1 Ce dxz
Vector 25 Occ=0.000000D+00 E=-2.789110D-01
MO Center= -1.3D-01, -3.3D-10, -3.3D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.790721 1 Ce fxxy 64 -0.790532 1 Ce fxxz
73 0.541897 1 Ce fxxy 74 -0.541768 1 Ce fxxz
83 0.467043 1 Ce fxxy 84 -0.466932 1 Ce fxxz
51 -0.370285 1 Ce dxy 52 0.370197 1 Ce dxz
57 -0.313203 1 Ce dxy 58 0.313128 1 Ce dxz
Vector 26 Occ=0.000000D+00 E=-2.552265D-01
MO Center= -6.2D-01, 8.9D-09, 8.9D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.769410 1 Ce s 26 -0.543649 1 Ce px
23 0.255189 1 Ce px 5 0.232980 1 Ce s
8 -0.192536 1 Ce s 95 0.191527 1 Ce fxyy
97 0.191527 1 Ce fxzz 4 -0.173526 1 Ce s
92 0.173918 1 Ce fxxx 130 -0.168421 2 N s
Vector 27 Occ=0.000000D+00 E=-2.411823D-01
MO Center= 2.6D-01, -5.7D-10, -5.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.467973 1 Ce dyy 55 -0.467973 1 Ce dzz
65 0.440344 1 Ce fxyy 67 -0.440344 1 Ce fxzz
59 0.419177 1 Ce dyy 61 -0.419177 1 Ce dzz
75 0.303936 1 Ce fxyy 77 -0.303936 1 Ce fxzz
85 0.241794 1 Ce fxyy 87 -0.241794 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.411644D-01
MO Center= 2.6D-01, 1.1D-10, 1.1D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.935496 1 Ce dyz 66 0.882312 1 Ce fxyz
60 0.838043 1 Ce dyz 76 0.609081 1 Ce fxyz
86 0.484616 1 Ce fxyz 36 -0.267633 1 Ce dyz
48 0.195226 1 Ce dyz 42 -0.174377 1 Ce dyz
96 0.154165 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-1.691374D-01
MO Center= -1.9D-01, -4.6D-09, -4.6D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.876182 1 Ce py 28 0.876486 1 Ce pz
30 0.501292 1 Ce py 31 0.501466 1 Ce pz
24 -0.434017 1 Ce py 25 -0.434167 1 Ce pz
93 -0.364963 1 Ce fxxy 94 -0.365089 1 Ce fxxz
57 -0.326595 1 Ce dxy 58 -0.326708 1 Ce dxz
Vector 30 Occ=0.000000D+00 E=-1.691374D-01
MO Center= -1.9D-01, -1.1D-10, -1.2D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.876486 1 Ce py 28 -0.876182 1 Ce pz
30 0.501466 1 Ce py 31 -0.501292 1 Ce pz
24 -0.434167 1 Ce py 25 0.434017 1 Ce pz
93 -0.365089 1 Ce fxxy 94 0.364963 1 Ce fxxz
57 -0.326708 1 Ce dxy 58 0.326595 1 Ce dxz
Vector 31 Occ=0.000000D+00 E=-1.166945D-01
MO Center= -5.4D-01, -2.7D-09, -2.7D-09, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.890113 1 Ce s 29 1.431480 1 Ce px
130 -1.418077 2 N s 26 1.028666 1 Ce px
92 -0.452781 1 Ce fxxx 23 -0.438677 1 Ce px
95 -0.418282 1 Ce fxyy 97 -0.418282 1 Ce fxzz
126 0.308782 2 N s 56 -0.244713 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.601667D-02
MO Center= 3.8D-01, 1.8D-08, 1.8D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.345978 1 Ce s 10 -2.636607 1 Ce s
56 -0.552006 1 Ce dxx 130 -0.542116 2 N s
59 -0.457161 1 Ce dyy 61 -0.457161 1 Ce dzz
8 -0.360317 1 Ce s 126 0.289016 2 N s
50 -0.278726 1 Ce dxx 131 0.265140 2 N px
Vector 33 Occ=0.000000D+00 E=-6.621221D-02
MO Center= 5.2D-01, -1.6D-08, -1.6D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.821879 1 Ce dxy 58 0.822239 1 Ce dxz
30 0.659210 1 Ce py 31 0.659499 1 Ce pz
51 0.517704 1 Ce dxy 52 0.517931 1 Ce dxz
27 -0.404423 1 Ce py 28 -0.404601 1 Ce pz
63 0.372141 1 Ce fxxy 64 0.372304 1 Ce fxxz
Vector 34 Occ=0.000000D+00 E=-6.621221D-02
MO Center= 5.2D-01, -1.1D-10, -1.2D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.822239 1 Ce dxy 58 -0.821879 1 Ce dxz
30 0.659499 1 Ce py 31 -0.659210 1 Ce pz
51 0.517931 1 Ce dxy 52 -0.517704 1 Ce dxz
27 -0.404601 1 Ce py 28 0.404423 1 Ce pz
63 0.372304 1 Ce fxxy 64 -0.372141 1 Ce fxxz
Vector 35 Occ=0.000000D+00 E=-1.522764D-02
MO Center= 1.0D+00, 2.8D-09, 2.8D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.029856 2 N s 9 3.720760 1 Ce s
26 2.773706 1 Ce px 131 2.107152 2 N px
56 1.605330 1 Ce dxx 126 -1.433032 2 N s
29 1.386257 1 Ce px 10 -0.900197 1 Ce s
95 -0.810473 1 Ce fxyy 97 -0.810473 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.863303D-02
MO Center= 1.7D+00, -3.0D-09, -3.0D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.265445 2 N py 133 1.265847 2 N pz
27 -1.116861 1 Ce py 28 -1.117215 1 Ce pz
93 0.594431 1 Ce fxxy 94 0.594619 1 Ce fxxz
30 -0.567726 1 Ce py 31 -0.567906 1 Ce pz
98 0.463135 1 Ce fyyy 99 0.463290 1 Ce fyyz
Vector 37 Occ=0.000000D+00 E= 1.863303D-02
MO Center= 1.7D+00, 6.9D-12, 8.1D-12, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.265847 2 N py 133 -1.265445 2 N pz
27 -1.117215 1 Ce py 28 1.116861 1 Ce pz
93 0.594619 1 Ce fxxy 94 -0.594431 1 Ce fxxz
30 -0.567906 1 Ce py 31 0.567726 1 Ce pz
98 0.463282 1 Ce fyyy 99 -0.463143 1 Ce fyyz
Vector 38 Occ=0.000000D+00 E= 5.102065D-02
MO Center= 8.7D-01, -3.8D-10, -3.7D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.771241 2 N s 9 -3.529493 1 Ce s
126 -3.292019 2 N s 29 -2.096458 1 Ce px
26 -1.924308 1 Ce px 131 -1.797130 2 N px
95 0.876296 1 Ce fxyy 97 0.876296 1 Ce fxzz
122 0.621589 2 N s 59 -0.556142 1 Ce dyy
Vector 39 Occ=0.000000D+00 E= 5.533359D-02
MO Center= 2.9D-01, 1.1D-09, 1.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.909517 1 Ce py 28 6.902569 1 Ce pz
93 -2.870533 1 Ce fxxy 94 -2.867646 1 Ce fxxz
98 -2.763095 1 Ce fyyy 99 -2.760293 1 Ce fyyz
100 -2.763071 1 Ce fyzz 101 -2.760316 1 Ce fzzz
24 -1.868024 1 Ce py 25 -1.866145 1 Ce pz
Vector 40 Occ=0.000000D+00 E= 5.533359D-02
MO Center= 2.9D-01, -2.0D-11, -2.9D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.902569 1 Ce py 28 -6.909517 1 Ce pz
93 -2.867646 1 Ce fxxy 94 2.870533 1 Ce fxxz
98 -2.760316 1 Ce fyyy 99 2.763071 1 Ce fyyz
100 -2.760293 1 Ce fyzz 101 2.763095 1 Ce fzzz
24 -1.866145 1 Ce py 25 1.868024 1 Ce pz
Vector 41 Occ=0.000000D+00 E= 7.029199D-02
MO Center= 4.2D-01, -4.6D-10, -4.6D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.314927 1 Ce s 59 -4.234910 1 Ce dyy
61 -4.234910 1 Ce dzz 56 -2.986114 1 Ce dxx
10 -2.948409 1 Ce s 26 1.613990 1 Ce px
130 -1.568373 2 N s 8 -1.306420 1 Ce s
126 -1.269163 2 N s 127 0.894297 2 N px
Vector 42 Occ=0.000000D+00 E= 9.280844D-02
MO Center= 7.4D-01, -7.7D-11, -7.7D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.054116 1 Ce s 26 6.465132 1 Ce px
92 -3.122945 1 Ce fxxx 130 -2.877326 2 N s
56 -2.809182 1 Ce dxx 95 -2.788859 1 Ce fxyy
97 -2.788859 1 Ce fxzz 126 2.793122 2 N s
131 2.774946 2 N px 23 -2.410502 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.492493D-01
MO Center= 1.1D-01, 1.3D-11, 1.3D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060770 1 Ce dyy 61 -1.060770 1 Ce dzz
112 -0.490299 1 Ce gyyyy 116 0.490299 1 Ce gzzzz
105 -0.473905 1 Ce gxxyy 107 0.473905 1 Ce gxxzz
47 -0.304937 1 Ce dyy 49 0.304937 1 Ce dzz
53 -0.187735 1 Ce dyy 55 0.187735 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.492522D-01
MO Center= 1.1D-01, -9.6D-11, -9.7D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121535 1 Ce dyz 113 -0.980584 1 Ce gyyyz
115 -0.980584 1 Ce gyzzz 106 -0.947803 1 Ce gxxyz
48 -0.609872 1 Ce dyz 54 -0.375486 1 Ce dyz
42 0.299691 1 Ce dyz 36 0.261330 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.318381D-01
MO Center= 3.7D-01, 2.9D-09, 2.9D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.236924 1 Ce dxy 58 2.237518 1 Ce dxz
27 1.343573 1 Ce py 28 1.343929 1 Ce pz
132 -1.073754 2 N py 133 -1.074039 2 N pz
108 -0.760603 1 Ce gxyyy 109 -0.760805 1 Ce gxyyz
110 -0.760603 1 Ce gxyzz 111 -0.760805 1 Ce gxzzz
Vector 46 Occ=0.000000D+00 E= 2.318381D-01
MO Center= 3.7D-01, 1.4D-10, 1.4D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.237518 1 Ce dxy 58 -2.236924 1 Ce dxz
27 1.343929 1 Ce py 28 -1.343573 1 Ce pz
132 -1.074039 2 N py 133 1.073754 2 N pz
108 -0.760805 1 Ce gxyyy 109 0.760603 1 Ce gxyyz
110 -0.760805 1 Ce gxyzz 111 0.760603 1 Ce gxzzz
Vector 47 Occ=0.000000D+00 E= 2.604124D-01
MO Center= 1.0D+00, -1.4D-09, -1.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.726828 1 Ce px 130 -14.089013 2 N s
95 -7.802563 1 Ce fxyy 97 -7.802563 1 Ce fxzz
92 -7.547891 1 Ce fxxx 23 -7.335051 1 Ce px
56 6.233743 1 Ce dxx 131 5.005563 2 N px
126 -4.252154 2 N s 9 3.774121 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.396110D-01
MO Center= 4.2D-01, -6.2D-10, -6.3D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.052667 1 Ce px 92 -4.961886 1 Ce fxxx
9 -3.296594 1 Ce s 95 -3.177185 1 Ce fxyy
97 -3.177185 1 Ce fxzz 130 -2.784884 2 N s
59 2.275747 1 Ce dyy 61 2.275747 1 Ce dzz
23 -1.889652 1 Ce px 131 1.393007 2 N px
Vector 49 Occ=0.000000D+00 E= 3.443636D-01
MO Center= 2.1D-01, -4.1D-11, -4.0D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909397 1 Ce fxyy 97 -1.909397 1 Ce fxzz
65 -0.485998 1 Ce fxyy 67 0.485998 1 Ce fxzz
85 -0.286097 1 Ce fxyy 87 0.286097 1 Ce fxzz
75 -0.235100 1 Ce fxyy 77 0.235100 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.443861D-01
MO Center= 2.1D-01, 8.9D-11, 8.9D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.818784 1 Ce fxyz 66 -0.972055 1 Ce fxyz
86 -0.572359 1 Ce fxyz 76 -0.470344 1 Ce fxyz
106 -0.193340 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.559862D-01
MO Center= 1.0D-01, 1.2D-11, 1.2D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.711322 1 Ce fyyz 100 -1.714090 1 Ce fyzz
98 0.571155 1 Ce fyyy 101 -0.570233 1 Ce fzzz
69 -0.413742 1 Ce fyyz 70 0.414411 1 Ce fyzz
89 -0.240459 1 Ce fyyz 90 0.240847 1 Ce fyzz
79 -0.196753 1 Ce fyyz 80 0.197071 1 Ce fyzz
Vector 52 Occ=0.000000D+00 E= 3.559862D-01
MO Center= 1.0D-01, 1.9D-11, 1.9D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.714090 1 Ce fyyz 100 1.711322 1 Ce fyzz
98 -0.570233 1 Ce fyyy 101 -0.571155 1 Ce fzzz
69 -0.414411 1 Ce fyyz 70 -0.413742 1 Ce fyzz
89 -0.240847 1 Ce fyyz 90 -0.240459 1 Ce fyzz
79 -0.197071 1 Ce fyyz 80 -0.196753 1 Ce fyzz
Vector 53 Occ=0.000000D+00 E= 4.956278D-01
MO Center= -1.4D-01, 7.3D-09, 7.3D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.127997 1 Ce s 126 6.500538 2 N s
56 -6.056365 1 Ce dxx 59 -3.963094 1 Ce dyy
61 -3.963094 1 Ce dzz 92 -3.393647 1 Ce fxxx
127 -2.824141 2 N px 8 -1.999836 1 Ce s
10 -1.935291 1 Ce s 50 -1.774574 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.047606D-01
MO Center= 1.7D-01, -4.9D-09, -4.9D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.118538 1 Ce fxxy 94 2.119162 1 Ce fxxz
27 1.300970 1 Ce py 28 1.301353 1 Ce pz
57 1.115417 1 Ce dxy 58 1.115746 1 Ce dxz
98 -0.959366 1 Ce fyyy 99 -0.959519 1 Ce fyyz
100 -0.959236 1 Ce fyzz 101 -0.959648 1 Ce fzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce 0.236134 0.000000 0.000000 0.006870 0.000000 0.000000
2 N 3.343814 0.000000 0.000000 -0.006870 -0.000000 -0.000000
atom: 2 xyz: 2(+) wall time: 846.3 date: Mon Jul 20 13:45:00 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -529.447187128857
One electron energy = -1012.099768922312
Coulomb energy = 443.232143976844
Exchange-Corr. energy = -27.936982595030
Nuclear repulsion energy = 67.357420411642
Numeric. integr. density = 36.000007404085
Total iterative time = 9.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-4.501589D+00
MO Center= 1.2D-01, -4.0D-06, -6.7D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.979323 1 Ce dxy 39 0.681802 1 Ce dxy
45 0.248247 1 Ce dxy
Vector 10 Occ=2.000000D+00 E=-4.492162D+00
MO Center= 1.2D-01, -6.1D-06, -5.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564934 1 Ce dxx 38 0.392619 1 Ce dxx
35 -0.282925 1 Ce dyy 37 -0.282931 1 Ce dzz
41 -0.196347 1 Ce dyy 43 -0.196351 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823335D+00
MO Center= 1.4D-01, 6.6D-05, -2.1D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.745813 1 Ce s 4 -0.549340 1 Ce s
8 -0.342110 1 Ce s 3 0.281908 1 Ce s
47 -0.197669 1 Ce dyy 49 -0.197668 1 Ce dzz
44 -0.185351 1 Ce dxx 50 -0.152055 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.217359D+00
MO Center= 4.9D-01, 1.2D-03, 2.5D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.443427 1 Ce px 20 0.391750 1 Ce px
14 0.328331 1 Ce px 122 0.252029 2 N s
Vector 13 Occ=2.000000D+00 E=-1.106448D+00
MO Center= 1.2D-01, -1.4D-05, 7.2D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.596025 1 Ce pz 22 0.486932 1 Ce pz
16 0.397452 1 Ce pz 13 0.155295 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.106448D+00
MO Center= 1.2D-01, -1.6D-05, -5.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.596022 1 Ce py 21 0.486930 1 Ce py
15 0.397450 1 Ce py 12 0.155295 1 Ce py
Vector 15 Occ=2.000000D+00 E=-7.500089D-01
MO Center= 1.3D+00, 3.6D-03, -9.2D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.507766 2 N s 126 0.414467 2 N s
23 -0.372495 1 Ce px 20 -0.246139 1 Ce px
14 -0.201734 1 Ce px 50 0.168639 1 Ce dxx
118 -0.168902 2 N s
Vector 16 Occ=2.000000D+00 E=-4.925832D-01
MO Center= 1.2D+00, 3.6D-03, -3.2D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.542172 1 Ce dxz 64 0.383607 1 Ce fxxz
125 0.331121 2 N pz 84 0.274274 1 Ce fxxz
74 0.268846 1 Ce fxxz 129 0.267183 2 N pz
58 0.252523 1 Ce dxz 121 0.219944 2 N pz
34 -0.165195 1 Ce dxz
Vector 17 Occ=2.000000D+00 E=-4.925831D-01
MO Center= 1.2D+00, 3.6D-03, 3.3D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.542163 1 Ce dxy 63 0.383593 1 Ce fxxy
124 0.331120 2 N py 83 0.274264 1 Ce fxxy
73 0.268836 1 Ce fxxy 128 0.267182 2 N py
57 0.252519 1 Ce dxy 120 0.219943 2 N py
33 -0.165192 1 Ce dxy
Vector 18 Occ=2.000000D+00 E=-4.567122D-01
MO Center= 1.1D+00, 2.9D-03, -2.1D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384784 1 Ce fxyy 67 -0.384805 1 Ce fxzz
50 0.372319 1 Ce dxx 123 -0.313507 2 N px
75 -0.264091 1 Ce fxyy 77 -0.264105 1 Ce fxzz
62 0.260137 1 Ce fxxx 127 -0.246014 2 N px
130 -0.229748 2 N s 85 -0.226729 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.907437D-01
MO Center= 1.2D-01, 2.3D-05, -3.2D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.269294 1 Ce fyzz 80 0.872268 1 Ce fyzz
90 0.725784 1 Ce fyzz 68 -0.422074 1 Ce fyyy
100 0.372540 1 Ce fyzz 78 -0.290071 1 Ce fyyy
88 -0.241335 1 Ce fyyy
Vector 20 Occ=0.000000D+00 E=-2.907437D-01
MO Center= 1.2D-01, 2.5D-05, 3.3D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.269286 1 Ce fyyz 79 0.872262 1 Ce fyyz
89 0.725779 1 Ce fyyz 71 -0.422083 1 Ce fzzz
99 0.372537 1 Ce fyyz 81 -0.290077 1 Ce fzzz
91 -0.241341 1 Ce fzzz
Vector 21 Occ=0.000000D+00 E=-2.855240D-01
MO Center= -1.4D-01, -5.2D-04, 7.5D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.633786 1 Ce fxyy 67 0.633893 1 Ce fxzz
75 0.427283 1 Ce fxyy 77 0.427357 1 Ce fxzz
62 -0.424168 1 Ce fxxx 50 0.375379 1 Ce dxx
85 0.344442 1 Ce fxyy 87 0.344504 1 Ce fxzz
56 0.327343 1 Ce dxx 72 -0.294220 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.833966D-01
MO Center= -4.3D-02, -6.5D-04, -1.8D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.930052 1 Ce fxyy 67 -0.930010 1 Ce fxzz
75 0.639828 1 Ce fxyy 77 -0.639800 1 Ce fxzz
85 0.541087 1 Ce fxyy 87 -0.541065 1 Ce fxzz
95 0.316542 1 Ce fxyy 97 -0.316538 1 Ce fxzz
53 -0.229849 1 Ce dyy 55 0.229834 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.833162D-01
MO Center= -4.3D-02, -6.7D-04, 6.6D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859047 1 Ce fxyz 76 1.279122 1 Ce fxyz
86 1.081760 1 Ce fxyz 96 0.633143 1 Ce fxyz
54 -0.460534 1 Ce dyz 60 -0.335872 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.795602D-01
MO Center= -1.3D-01, -7.1D-04, 2.1D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.119043 1 Ce fxxz 74 0.766859 1 Ce fxxz
84 0.660539 1 Ce fxxz 52 -0.523172 1 Ce dxz
58 -0.441312 1 Ce dxz 94 0.358679 1 Ce fxxz
71 -0.279995 1 Ce fzzz 69 -0.275518 1 Ce fyyz
81 -0.191914 1 Ce fzzz 79 -0.188786 1 Ce fyyz
Vector 25 Occ=0.000000D+00 E=-2.795601D-01
MO Center= -1.3D-01, -9.2D-04, -2.2D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.119025 1 Ce fxxy 73 0.766846 1 Ce fxxy
83 0.660528 1 Ce fxxy 51 -0.523169 1 Ce dxy
57 -0.441310 1 Ce dxy 93 0.358674 1 Ce fxxy
68 -0.279988 1 Ce fyyy 70 -0.275518 1 Ce fyzz
78 -0.191909 1 Ce fyyy 80 -0.188786 1 Ce fyzz
Vector 26 Occ=0.000000D+00 E=-2.555697D-01
MO Center= -6.1D-01, -2.3D-03, 1.9D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.767851 1 Ce s 26 -0.545938 1 Ce px
23 0.255513 1 Ce px 5 0.233150 1 Ce s
8 -0.192602 1 Ce s 95 0.191845 1 Ce fxyy
97 0.191846 1 Ce fxzz 92 0.175346 1 Ce fxxx
4 -0.173619 1 Ce s 130 -0.166521 2 N s
Vector 27 Occ=0.000000D+00 E=-2.415124D-01
MO Center= 2.6D-01, 4.2D-04, -2.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.468401 1 Ce dyy 55 -0.468406 1 Ce dzz
65 0.439417 1 Ce fxyy 67 -0.439430 1 Ce fxzz
59 0.419100 1 Ce dyy 61 -0.419104 1 Ce dzz
75 0.303280 1 Ce fxyy 77 -0.303289 1 Ce fxzz
85 0.241003 1 Ce fxyy 87 -0.241010 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.414943D-01
MO Center= 2.6D-01, 4.2D-04, -1.9D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.936372 1 Ce dyz 66 0.880457 1 Ce fxyz
60 0.837900 1 Ce dyz 76 0.607767 1 Ce fxyz
86 0.483031 1 Ce fxyz 36 -0.267910 1 Ce dyz
48 0.195622 1 Ce dyz 42 -0.174590 1 Ce dyz
96 0.152306 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-1.695166D-01
MO Center= -1.9D-01, -1.0D-03, 2.5D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.239175 1 Ce pz 31 0.705599 1 Ce pz
25 -0.613360 1 Ce pz 94 -0.515040 1 Ce fxxz
58 -0.466597 1 Ce dxz 99 -0.460815 1 Ce fyyz
101 -0.460765 1 Ce fzzz 64 -0.288613 1 Ce fxxz
52 -0.262300 1 Ce dxz 74 -0.203155 1 Ce fxxz
Vector 30 Occ=0.000000D+00 E=-1.695166D-01
MO Center= -1.9D-01, -1.1D-03, -3.0D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.239168 1 Ce py 30 0.705596 1 Ce py
24 -0.613356 1 Ce py 93 -0.515036 1 Ce fxxy
57 -0.466589 1 Ce dxy 98 -0.460763 1 Ce fyyy
100 -0.460811 1 Ce fyzz 63 -0.288604 1 Ce fxxy
51 -0.262295 1 Ce dxy 73 -0.203149 1 Ce fxxy
Vector 31 Occ=0.000000D+00 E=-1.173333D-01
MO Center= -5.4D-01, -2.1D-03, -5.9D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.873450 1 Ce s 29 1.422483 1 Ce px
130 -1.401065 2 N s 26 1.019758 1 Ce px
92 -0.450123 1 Ce fxxx 23 -0.438822 1 Ce px
95 -0.415707 1 Ce fxyy 97 -0.415706 1 Ce fxzz
126 0.317163 2 N s 56 -0.251731 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.606307D-02
MO Center= 3.9D-01, 9.6D-04, 9.3D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.334042 1 Ce s 10 -2.635492 1 Ce s
56 -0.551217 1 Ce dxx 130 -0.532653 2 N s
59 -0.456200 1 Ce dyy 61 -0.456199 1 Ce dzz
8 -0.359312 1 Ce s 126 0.288042 2 N s
50 -0.279025 1 Ce dxx 131 0.265406 2 N px
Vector 33 Occ=0.000000D+00 E=-6.741656D-02
MO Center= 5.3D-01, 1.3D-03, 2.0D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.152436 1 Ce dxz 31 0.929696 1 Ce pz
52 0.733091 1 Ce dxz 28 -0.546767 1 Ce pz
64 0.523892 1 Ce fxxz 133 -0.478408 2 N pz
129 -0.435279 2 N pz 74 0.364591 1 Ce fxxz
84 0.283781 1 Ce fxxz 99 0.284968 1 Ce fyyz
Vector 34 Occ=0.000000D+00 E=-6.741650D-02
MO Center= 5.3D-01, 1.2D-03, -2.8D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.152419 1 Ce dxy 30 0.929692 1 Ce py
51 0.733079 1 Ce dxy 27 -0.546766 1 Ce py
63 0.523876 1 Ce fxxy 132 -0.478406 2 N py
128 -0.435277 2 N py 73 0.364580 1 Ce fxxy
83 0.283775 1 Ce fxxy 98 0.284896 1 Ce fyyy
Vector 35 Occ=0.000000D+00 E=-1.565400D-02
MO Center= 1.0D+00, 2.9D-03, 6.8D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.010573 2 N s 9 3.733881 1 Ce s
26 2.750960 1 Ce px 131 2.087364 2 N px
56 1.600370 1 Ce dxx 126 -1.437936 2 N s
29 1.399787 1 Ce px 10 -0.898269 1 Ce s
95 -0.802692 1 Ce fxyy 97 -0.802696 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.889726D-02
MO Center= 1.7D+00, 5.1D-03, -2.1D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.786179 2 N pz 28 -1.576781 1 Ce pz
94 0.836537 1 Ce fxxz 31 -0.798578 1 Ce pz
99 0.654297 1 Ce fyyz 101 0.654282 1 Ce fzzz
129 -0.528795 2 N pz 25 0.355366 1 Ce pz
52 -0.353714 1 Ce dxz
Vector 37 Occ=0.000000D+00 E= 1.889729D-02
MO Center= 1.7D+00, 5.1D-03, 9.1D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.786170 2 N py 27 -1.576773 1 Ce py
93 0.836529 1 Ce fxxy 30 -0.798574 1 Ce py
98 0.654281 1 Ce fyyy 100 0.654291 1 Ce fyzz
128 -0.528792 2 N py 24 0.355364 1 Ce py
51 -0.353709 1 Ce dxy
Vector 38 Occ=0.000000D+00 E= 5.086833D-02
MO Center= 8.7D-01, 2.2D-03, 4.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.730690 2 N s 9 -3.556843 1 Ce s
126 -3.292952 2 N s 29 -2.095727 1 Ce px
26 -1.889425 1 Ce px 131 -1.782982 2 N px
95 0.862302 1 Ce fxyy 97 0.862312 1 Ce fxzz
122 0.620593 2 N s 59 -0.533614 1 Ce dyy
Vector 39 Occ=0.000000D+00 E= 5.500965D-02
MO Center= 2.8D-01, 5.0D-04, -8.8D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.756361 1 Ce pz 94 -4.053550 1 Ce fxxz
99 -3.901785 1 Ce fyyz 101 -3.901812 1 Ce fzzz
25 -2.638432 1 Ce pz 31 -1.301611 1 Ce pz
89 -0.513435 1 Ce fyyz 91 -0.513449 1 Ce fzzz
84 -0.443181 1 Ce fxxz 52 0.279077 1 Ce dxz
Vector 40 Occ=0.000000D+00 E= 5.500969D-02
MO Center= 2.8D-01, 6.2D-04, 8.7D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.756310 1 Ce py 93 -4.053527 1 Ce fxxy
98 -3.901794 1 Ce fyyy 100 -3.901763 1 Ce fyzz
24 -2.638418 1 Ce py 30 -1.301606 1 Ce py
88 -0.513445 1 Ce fyyy 90 -0.513433 1 Ce fyzz
83 -0.443180 1 Ce fxxy 51 0.279072 1 Ce dxy
Vector 41 Occ=0.000000D+00 E= 7.002023D-02
MO Center= 4.6D-01, 1.0D-03, -4.8D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.208977 1 Ce s 59 -4.224948 1 Ce dyy
61 -4.224961 1 Ce dzz 56 -2.972604 1 Ce dxx
10 -2.928769 1 Ce s 26 1.544085 1 Ce px
130 -1.507632 2 N s 8 -1.302308 1 Ce s
126 -1.276467 2 N s 127 0.895411 2 N px
Vector 42 Occ=0.000000D+00 E= 9.248838D-02
MO Center= 7.4D-01, 2.0D-03, 4.0D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.218911 1 Ce s 26 6.487464 1 Ce px
92 -3.115069 1 Ce fxxx 130 -2.896703 2 N s
56 -2.824237 1 Ce dxx 95 -2.788347 1 Ce fxyy
97 -2.788337 1 Ce fxzz 131 2.769955 2 N px
126 2.747984 2 N s 23 -2.406103 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.489977D-01
MO Center= 1.1D-01, -5.9D-05, 6.2D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060811 1 Ce dyy 61 -1.060824 1 Ce dzz
112 -0.489984 1 Ce gyyyy 116 0.489989 1 Ce gzzzz
105 -0.473310 1 Ce gxxyy 107 0.473304 1 Ce gxxzz
47 -0.304864 1 Ce dyy 49 0.304867 1 Ce dzz
53 -0.187966 1 Ce dyy 55 0.187968 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.490000D-01
MO Center= 1.1D-01, -5.9D-05, 2.9D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121630 1 Ce dyz 113 -0.979958 1 Ce gyyyz
115 -0.979958 1 Ce gyzzz 106 -0.946606 1 Ce gxxyz
48 -0.609728 1 Ce dyz 54 -0.375951 1 Ce dyz
42 0.299609 1 Ce dyz 36 0.261312 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, 7.7D-04, 2.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.158404 1 Ce dxz 28 1.892733 1 Ce pz
133 -1.511512 2 N pz 109 -1.075666 1 Ce gxyyz
111 -1.075673 1 Ce gxzzz 104 -0.841804 1 Ce gxxxz
31 0.691726 1 Ce pz 25 -0.660657 1 Ce pz
94 -0.625998 1 Ce fxxz 46 -0.589723 1 Ce dxz
Vector 46 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, 7.7D-04, -7.8D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.158356 1 Ce dxy 27 1.892725 1 Ce py
132 -1.511504 2 N py 108 -1.075650 1 Ce gxyyy
110 -1.075657 1 Ce gxyzz 103 -0.841796 1 Ce gxxxy
30 0.691723 1 Ce py 24 -0.660654 1 Ce py
93 -0.625994 1 Ce fxxy 45 -0.589714 1 Ce dxy
Vector 47 Occ=0.000000D+00 E= 2.600162D-01
MO Center= 9.9D-01, 2.8D-03, -6.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.641794 1 Ce px 130 -14.003482 2 N s
95 -7.775470 1 Ce fxyy 97 -7.775478 1 Ce fxzz
92 -7.496409 1 Ce fxxx 23 -7.299583 1 Ce px
56 6.225450 1 Ce dxx 131 4.978402 2 N px
126 -4.275564 2 N s 9 3.781738 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.369611D-01
MO Center= 4.3D-01, 9.8D-04, -3.2D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.170824 1 Ce px 92 -4.993630 1 Ce fxxx
9 -3.264143 1 Ce s 95 -3.223162 1 Ce fxyy
97 -3.223094 1 Ce fxzz 130 -2.835616 2 N s
59 2.275977 1 Ce dyy 61 2.275990 1 Ce dzz
23 -1.940209 1 Ce px 131 1.418148 2 N px
Vector 49 Occ=0.000000D+00 E= 3.441524D-01
MO Center= 2.1D-01, 2.7D-04, 1.5D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909396 1 Ce fxyy 97 -1.909484 1 Ce fxzz
65 -0.485618 1 Ce fxyy 67 0.485630 1 Ce fxzz
85 -0.285690 1 Ce fxyy 87 0.285694 1 Ce fxzz
75 -0.234838 1 Ce fxyy 77 0.234843 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.441746D-01
MO Center= 2.1D-01, 2.7D-04, -1.9D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.818871 1 Ce fxyz 66 -0.971308 1 Ce fxyz
86 -0.571549 1 Ce fxyz 76 -0.469825 1 Ce fxyz
106 -0.196103 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.556567D-01
MO Center= 1.0D-01, -8.0D-05, 1.5D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.419730 1 Ce fyyz 101 -0.806332 1 Ce fzzz
69 -0.584863 1 Ce fyyz 89 -0.339545 1 Ce fyyz
79 -0.278110 1 Ce fyyz 71 0.194953 1 Ce fzzz
109 -0.179555 1 Ce gxyyz
Vector 52 Occ=0.000000D+00 E= 3.556567D-01
MO Center= 1.0D-01, -8.0D-05, -6.6D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.419745 1 Ce fyzz 98 -0.806317 1 Ce fyyy
70 -0.584866 1 Ce fyzz 90 -0.339546 1 Ce fyzz
80 -0.278111 1 Ce fyzz 68 0.194950 1 Ce fyyy
110 -0.179557 1 Ce gxyzz
Vector 53 Occ=0.000000D+00 E= 4.957480D-01
MO Center= -1.4D-01, -8.1D-04, 2.0D-08, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.138900 1 Ce s 126 6.468711 2 N s
56 -6.048084 1 Ce dxx 59 -3.964402 1 Ce dyy
61 -3.964381 1 Ce dzz 92 -3.389948 1 Ce fxxx
127 -2.816737 2 N px 8 -1.997055 1 Ce s
10 -1.934798 1 Ce s 50 -1.758939 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.037752D-01
MO Center= 1.7D-01, 1.5D-04, -3.2D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.992565 1 Ce fxxz 28 1.806182 1 Ce pz
58 1.569955 1 Ce dxz 99 -1.340858 1 Ce fyyz
101 -1.341074 1 Ce fzzz 129 -1.184133 2 N pz
25 -0.555112 1 Ce pz 64 -0.545756 1 Ce fxxz
84 -0.345133 1 Ce fxxz 133 -0.273506 2 N pz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce 0.236134 0.000000 0.000000 -0.000029 0.000004 -0.000000
2 N 3.353814 0.010000 0.000000 0.000029 -0.000004 0.000000
atom: 2 xyz: 2(-) wall time: 862.7 date: Mon Jul 20 13:45:16 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -529.447187128859
One electron energy = -1012.099768922210
Coulomb energy = 443.232143976732
Exchange-Corr. energy = -27.936982595024
Nuclear repulsion energy = 67.357420411642
Numeric. integr. density = 36.000007404086
Total iterative time = 9.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-4.501589D+00
MO Center= 1.2D-01, 4.0D-06, -9.1D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.979314 1 Ce dxy 39 0.681796 1 Ce dxy
45 0.248245 1 Ce dxy
Vector 10 Occ=2.000000D+00 E=-4.492162D+00
MO Center= 1.2D-01, 6.1D-06, -5.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564934 1 Ce dxx 38 0.392619 1 Ce dxx
35 -0.282925 1 Ce dyy 37 -0.282931 1 Ce dzz
41 -0.196347 1 Ce dyy 43 -0.196351 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823335D+00
MO Center= 1.4D-01, -6.6D-05, -2.1D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.745813 1 Ce s 4 -0.549340 1 Ce s
8 -0.342110 1 Ce s 3 0.281908 1 Ce s
47 -0.197669 1 Ce dyy 49 -0.197668 1 Ce dzz
44 -0.185351 1 Ce dxx 50 -0.152055 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.217359D+00
MO Center= 4.9D-01, -1.2D-03, 2.6D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.443427 1 Ce px 20 0.391750 1 Ce px
14 0.328331 1 Ce px 122 0.252029 2 N s
Vector 13 Occ=2.000000D+00 E=-1.106448D+00
MO Center= 1.2D-01, 1.4D-05, 1.0D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.596022 1 Ce pz 22 0.486929 1 Ce pz
16 0.397450 1 Ce pz 13 0.155294 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-1.106448D+00
MO Center= 1.2D-01, 1.6D-05, -8.3D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.596019 1 Ce py 21 0.486927 1 Ce py
15 0.397448 1 Ce py 12 0.155294 1 Ce py
Vector 15 Occ=2.000000D+00 E=-7.500089D-01
MO Center= 1.3D+00, -3.6D-03, -9.2D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.507766 2 N s 126 0.414467 2 N s
23 -0.372495 1 Ce px 20 -0.246139 1 Ce px
14 -0.201734 1 Ce px 50 0.168639 1 Ce dxx
118 -0.168902 2 N s
Vector 16 Occ=2.000000D+00 E=-4.925832D-01
MO Center= 1.2D+00, -3.6D-03, -1.1D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.542171 1 Ce dxz 64 0.383607 1 Ce fxxz
125 0.331121 2 N pz 84 0.274274 1 Ce fxxz
74 0.268845 1 Ce fxxz 129 0.267183 2 N pz
58 0.252522 1 Ce dxz 121 0.219943 2 N pz
34 -0.165195 1 Ce dxz
Vector 17 Occ=2.000000D+00 E=-4.925831D-01
MO Center= 1.2D+00, -3.6D-03, 1.1D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.542162 1 Ce dxy 63 0.383593 1 Ce fxxy
124 0.331119 2 N py 83 0.274263 1 Ce fxxy
73 0.268835 1 Ce fxxy 128 0.267181 2 N py
57 0.252518 1 Ce dxy 120 0.219942 2 N py
33 -0.165192 1 Ce dxy
Vector 18 Occ=2.000000D+00 E=-4.567122D-01
MO Center= 1.1D+00, -2.9D-03, -2.1D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384784 1 Ce fxyy 67 -0.384805 1 Ce fxzz
50 0.372319 1 Ce dxx 123 -0.313507 2 N px
75 -0.264091 1 Ce fxyy 77 -0.264105 1 Ce fxzz
62 0.260137 1 Ce fxxx 127 -0.246014 2 N px
130 -0.229748 2 N s 85 -0.226729 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.907437D-01
MO Center= 1.2D-01, -2.3D-05, 2.1D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.269382 1 Ce fyzz 80 0.872328 1 Ce fyzz
90 0.725834 1 Ce fyzz 68 -0.422103 1 Ce fyyy
100 0.372565 1 Ce fyzz 78 -0.290091 1 Ce fyyy
88 -0.241352 1 Ce fyyy
Vector 20 Occ=0.000000D+00 E=-2.907437D-01
MO Center= 1.2D-01, -2.5D-05, -2.0D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.269373 1 Ce fyyz 79 0.872322 1 Ce fyyz
89 0.725829 1 Ce fyyz 71 -0.422112 1 Ce fzzz
99 0.372562 1 Ce fyyz 81 -0.290097 1 Ce fzzz
91 -0.241357 1 Ce fzzz
Vector 21 Occ=0.000000D+00 E=-2.855240D-01
MO Center= -1.4D-01, 5.2D-04, 7.6D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.633786 1 Ce fxyy 67 0.633893 1 Ce fxzz
75 0.427283 1 Ce fxyy 77 0.427357 1 Ce fxzz
62 -0.424168 1 Ce fxxx 50 0.375379 1 Ce dxx
85 0.344442 1 Ce fxyy 87 0.344504 1 Ce fxzz
56 0.327343 1 Ce dxx 72 -0.294220 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.833966D-01
MO Center= -4.3D-02, 6.5D-04, -2.0D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.930052 1 Ce fxyy 67 -0.930010 1 Ce fxzz
75 0.639828 1 Ce fxyy 77 -0.639800 1 Ce fxzz
85 0.541087 1 Ce fxyy 87 -0.541065 1 Ce fxzz
95 0.316542 1 Ce fxyy 97 -0.316538 1 Ce fxzz
53 -0.229849 1 Ce dyy 55 0.229834 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.833162D-01
MO Center= -4.3D-02, 6.7D-04, 6.6D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859047 1 Ce fxyz 76 1.279122 1 Ce fxyz
86 1.081760 1 Ce fxyz 96 0.633143 1 Ce fxyz
54 -0.460534 1 Ce dyz 60 -0.335872 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.795602D-01
MO Center= -1.3D-01, 7.1D-04, 6.1D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.119037 1 Ce fxxz 74 0.766855 1 Ce fxxz
84 0.660535 1 Ce fxxz 52 -0.523169 1 Ce dxz
58 -0.441309 1 Ce dxz 94 0.358678 1 Ce fxxz
71 -0.279993 1 Ce fzzz 69 -0.275516 1 Ce fyyz
81 -0.191913 1 Ce fzzz 79 -0.188785 1 Ce fyyz
Vector 25 Occ=0.000000D+00 E=-2.795601D-01
MO Center= -1.3D-01, 9.2D-04, -6.3D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.119019 1 Ce fxxy 73 0.766842 1 Ce fxxy
83 0.660525 1 Ce fxxy 51 -0.523166 1 Ce dxy
57 -0.441308 1 Ce dxy 93 0.358672 1 Ce fxxy
68 -0.279987 1 Ce fyyy 70 -0.275517 1 Ce fyzz
78 -0.191908 1 Ce fyyy 80 -0.188785 1 Ce fyzz
Vector 26 Occ=0.000000D+00 E=-2.555697D-01
MO Center= -6.1D-01, 2.3D-03, 1.9D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.767851 1 Ce s 26 -0.545938 1 Ce px
23 0.255513 1 Ce px 5 0.233150 1 Ce s
8 -0.192602 1 Ce s 95 0.191845 1 Ce fxyy
97 0.191846 1 Ce fxzz 92 0.175346 1 Ce fxxx
4 -0.173619 1 Ce s 130 -0.166521 2 N s
Vector 27 Occ=0.000000D+00 E=-2.415124D-01
MO Center= 2.6D-01, -4.2D-04, -2.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.468401 1 Ce dyy 55 -0.468406 1 Ce dzz
65 0.439417 1 Ce fxyy 67 -0.439430 1 Ce fxzz
59 0.419100 1 Ce dyy 61 -0.419104 1 Ce dzz
75 0.303280 1 Ce fxyy 77 -0.303289 1 Ce fxzz
85 0.241003 1 Ce fxyy 87 -0.241010 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.414943D-01
MO Center= 2.6D-01, -4.2D-04, -1.9D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.936372 1 Ce dyz 66 0.880457 1 Ce fxyz
60 0.837900 1 Ce dyz 76 0.607767 1 Ce fxyz
86 0.483031 1 Ce fxyz 36 -0.267910 1 Ce dyz
48 0.195622 1 Ce dyz 42 -0.174590 1 Ce dyz
96 0.152306 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-1.695166D-01
MO Center= -1.9D-01, 1.0D-03, 1.0D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.239174 1 Ce pz 31 0.705598 1 Ce pz
25 -0.613359 1 Ce pz 94 -0.515040 1 Ce fxxz
58 -0.466596 1 Ce dxz 99 -0.460814 1 Ce fyyz
101 -0.460764 1 Ce fzzz 64 -0.288612 1 Ce fxxz
52 -0.262299 1 Ce dxz 74 -0.203155 1 Ce fxxz
Vector 30 Occ=0.000000D+00 E=-1.695166D-01
MO Center= -1.9D-01, 1.1D-03, -1.1D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.239167 1 Ce py 30 0.705595 1 Ce py
24 -0.613356 1 Ce py 93 -0.515036 1 Ce fxxy
57 -0.466589 1 Ce dxy 98 -0.460762 1 Ce fyyy
100 -0.460811 1 Ce fyzz 63 -0.288604 1 Ce fxxy
51 -0.262295 1 Ce dxy 73 -0.203149 1 Ce fxxy
Vector 31 Occ=0.000000D+00 E=-1.173333D-01
MO Center= -5.4D-01, 2.1D-03, -5.9D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.873450 1 Ce s 29 1.422483 1 Ce px
130 -1.401065 2 N s 26 1.019758 1 Ce px
92 -0.450123 1 Ce fxxx 23 -0.438822 1 Ce px
95 -0.415707 1 Ce fxyy 97 -0.415706 1 Ce fxzz
126 0.317163 2 N s 56 -0.251731 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.606307D-02
MO Center= 3.9D-01, -9.6D-04, 9.7D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.334042 1 Ce s 10 -2.635492 1 Ce s
56 -0.551217 1 Ce dxx 130 -0.532653 2 N s
59 -0.456200 1 Ce dyy 61 -0.456199 1 Ce dzz
8 -0.359312 1 Ce s 126 0.288042 2 N s
50 -0.279025 1 Ce dxx 131 0.265406 2 N px
Vector 33 Occ=0.000000D+00 E=-6.741656D-02
MO Center= 5.3D-01, -1.3D-03, 1.2D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.152435 1 Ce dxz 31 0.929695 1 Ce pz
52 0.733090 1 Ce dxz 28 -0.546766 1 Ce pz
64 0.523891 1 Ce fxxz 133 -0.478408 2 N pz
129 -0.435278 2 N pz 74 0.364590 1 Ce fxxz
84 0.283781 1 Ce fxxz 99 0.284968 1 Ce fyyz
Vector 34 Occ=0.000000D+00 E=-6.741650D-02
MO Center= 5.3D-01, -1.2D-03, -1.3D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.152417 1 Ce dxy 30 0.929691 1 Ce py
51 0.733079 1 Ce dxy 27 -0.546765 1 Ce py
63 0.523875 1 Ce fxxy 132 -0.478405 2 N py
128 -0.435276 2 N py 73 0.364580 1 Ce fxxy
83 0.283774 1 Ce fxxy 98 0.284896 1 Ce fyyy
Vector 35 Occ=0.000000D+00 E=-1.565400D-02
MO Center= 1.0D+00, -2.9D-03, 6.9D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.010573 2 N s 9 3.733881 1 Ce s
26 2.750960 1 Ce px 131 2.087364 2 N px
56 1.600370 1 Ce dxx 126 -1.437936 2 N s
29 1.399787 1 Ce px 10 -0.898269 1 Ce s
95 -0.802692 1 Ce fxyy 97 -0.802696 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.889726D-02
MO Center= 1.7D+00, -5.1D-03, -3.0D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.786178 2 N pz 28 -1.576780 1 Ce pz
94 0.836537 1 Ce fxxz 31 -0.798578 1 Ce pz
99 0.654296 1 Ce fyyz 101 0.654282 1 Ce fzzz
129 -0.528794 2 N pz 25 0.355366 1 Ce pz
52 -0.353714 1 Ce dxz
Vector 37 Occ=0.000000D+00 E= 1.889729D-02
MO Center= 1.7D+00, -5.1D-03, 1.8D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.786169 2 N py 27 -1.576772 1 Ce py
93 0.836529 1 Ce fxxy 30 -0.798574 1 Ce py
98 0.654281 1 Ce fyyy 100 0.654291 1 Ce fyzz
128 -0.528792 2 N py 24 0.355364 1 Ce py
51 -0.353709 1 Ce dxy
Vector 38 Occ=0.000000D+00 E= 5.086833D-02
MO Center= 8.7D-01, -2.2D-03, 3.9D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.730690 2 N s 9 -3.556843 1 Ce s
126 -3.292952 2 N s 29 -2.095727 1 Ce px
26 -1.889425 1 Ce px 131 -1.782982 2 N px
95 0.862302 1 Ce fxyy 97 0.862312 1 Ce fxzz
122 0.620593 2 N s 59 -0.533614 1 Ce dyy
Vector 39 Occ=0.000000D+00 E= 5.500965D-02
MO Center= 2.8D-01, -5.0D-04, -2.2D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.756347 1 Ce pz 94 -4.053545 1 Ce fxxz
99 -3.901779 1 Ce fyyz 101 -3.901807 1 Ce fzzz
25 -2.638428 1 Ce pz 31 -1.301610 1 Ce pz
89 -0.513434 1 Ce fyyz 91 -0.513448 1 Ce fzzz
84 -0.443180 1 Ce fxxz 52 0.279076 1 Ce dxz
Vector 40 Occ=0.000000D+00 E= 5.500969D-02
MO Center= 2.8D-01, -6.2D-04, 2.2D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.756297 1 Ce py 93 -4.053521 1 Ce fxxy
98 -3.901788 1 Ce fyyy 100 -3.901757 1 Ce fyzz
24 -2.638415 1 Ce py 30 -1.301604 1 Ce py
88 -0.513445 1 Ce fyyy 90 -0.513432 1 Ce fyzz
83 -0.443179 1 Ce fxxy 51 0.279072 1 Ce dxy
Vector 41 Occ=0.000000D+00 E= 7.002023D-02
MO Center= 4.6D-01, -1.0D-03, -4.8D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.208977 1 Ce s 59 -4.224948 1 Ce dyy
61 -4.224961 1 Ce dzz 56 -2.972604 1 Ce dxx
10 -2.928769 1 Ce s 26 1.544085 1 Ce px
130 -1.507632 2 N s 8 -1.302308 1 Ce s
126 -1.276467 2 N s 127 0.895411 2 N px
Vector 42 Occ=0.000000D+00 E= 9.248838D-02
MO Center= 7.4D-01, -2.0D-03, 4.0D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.218911 1 Ce s 26 6.487464 1 Ce px
92 -3.115069 1 Ce fxxx 130 -2.896703 2 N s
56 -2.824237 1 Ce dxx 95 -2.788347 1 Ce fxyy
97 -2.788337 1 Ce fxzz 131 2.769955 2 N px
126 2.747984 2 N s 23 -2.406103 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.489977D-01
MO Center= 1.1D-01, 5.9D-05, 5.9D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060811 1 Ce dyy 61 -1.060824 1 Ce dzz
112 -0.489984 1 Ce gyyyy 116 0.489989 1 Ce gzzzz
105 -0.473310 1 Ce gxxyy 107 0.473304 1 Ce gxxzz
47 -0.304864 1 Ce dyy 49 0.304867 1 Ce dzz
53 -0.187966 1 Ce dyy 55 0.187968 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.490000D-01
MO Center= 1.1D-01, 5.9D-05, 2.9D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121630 1 Ce dyz 113 -0.979958 1 Ce gyyyz
115 -0.979958 1 Ce gyzzz 106 -0.946606 1 Ce gxxyz
48 -0.609728 1 Ce dyz 54 -0.375951 1 Ce dyz
42 0.299609 1 Ce dyz 36 0.261312 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, -7.7D-04, 2.6D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.158401 1 Ce dxz 28 1.892731 1 Ce pz
133 -1.511511 2 N pz 109 -1.075665 1 Ce gxyyz
111 -1.075672 1 Ce gxzzz 104 -0.841804 1 Ce gxxxz
31 0.691726 1 Ce pz 25 -0.660656 1 Ce pz
94 -0.625997 1 Ce fxxz 46 -0.589722 1 Ce dxz
Vector 46 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, -7.7D-04, -1.1D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.158353 1 Ce dxy 27 1.892724 1 Ce py
132 -1.511502 2 N py 108 -1.075649 1 Ce gxyyy
110 -1.075656 1 Ce gxyzz 103 -0.841796 1 Ce gxxxy
30 0.691722 1 Ce py 24 -0.660653 1 Ce py
93 -0.625994 1 Ce fxxy 45 -0.589713 1 Ce dxy
Vector 47 Occ=0.000000D+00 E= 2.600162D-01
MO Center= 9.9D-01, -2.8D-03, -6.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.641794 1 Ce px 130 -14.003482 2 N s
95 -7.775470 1 Ce fxyy 97 -7.775478 1 Ce fxzz
92 -7.496409 1 Ce fxxx 23 -7.299583 1 Ce px
56 6.225450 1 Ce dxx 131 4.978402 2 N px
126 -4.275564 2 N s 9 3.781738 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.369611D-01
MO Center= 4.3D-01, -9.8D-04, -3.2D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.170824 1 Ce px 92 -4.993630 1 Ce fxxx
9 -3.264143 1 Ce s 95 -3.223162 1 Ce fxyy
97 -3.223094 1 Ce fxzz 130 -2.835616 2 N s
59 2.275977 1 Ce dyy 61 2.275990 1 Ce dzz
23 -1.940209 1 Ce px 131 1.418148 2 N px
Vector 49 Occ=0.000000D+00 E= 3.441524D-01
MO Center= 2.1D-01, -2.7D-04, 1.5D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909396 1 Ce fxyy 97 -1.909484 1 Ce fxzz
65 -0.485618 1 Ce fxyy 67 0.485630 1 Ce fxzz
85 -0.285690 1 Ce fxyy 87 0.285694 1 Ce fxzz
75 -0.234838 1 Ce fxyy 77 0.234843 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.441746D-01
MO Center= 2.1D-01, -2.7D-04, -1.9D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.818871 1 Ce fxyz 66 -0.971308 1 Ce fxyz
86 -0.571549 1 Ce fxyz 76 -0.469825 1 Ce fxyz
106 -0.196103 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.556567D-01
MO Center= 1.0D-01, 8.0D-05, 2.0D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.417879 1 Ce fyyz 101 -0.805716 1 Ce fzzz
69 -0.584415 1 Ce fyyz 89 -0.339285 1 Ce fyyz
79 -0.277897 1 Ce fyyz 71 0.194804 1 Ce fzzz
109 -0.179417 1 Ce gxyyz
Vector 52 Occ=0.000000D+00 E= 3.556567D-01
MO Center= 1.0D-01, 8.0D-05, -1.1D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.417894 1 Ce fyzz 98 -0.805701 1 Ce fyyy
70 -0.584418 1 Ce fyzz 90 -0.339286 1 Ce fyzz
80 -0.277899 1 Ce fyzz 68 0.194801 1 Ce fyyy
110 -0.179420 1 Ce gxyzz
Vector 53 Occ=0.000000D+00 E= 4.957480D-01
MO Center= -1.4D-01, 8.1D-04, 2.0D-08, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.138900 1 Ce s 126 6.468711 2 N s
56 -6.048084 1 Ce dxx 59 -3.964402 1 Ce dyy
61 -3.964381 1 Ce dzz 92 -3.389948 1 Ce fxxx
127 -2.816737 2 N px 8 -1.997055 1 Ce s
10 -1.934798 1 Ce s 50 -1.758939 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.037752D-01
MO Center= 1.7D-01, -1.5D-04, 1.7D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.992562 1 Ce fxxz 28 1.806180 1 Ce pz
58 1.569954 1 Ce dxz 99 -1.340857 1 Ce fyyz
101 -1.341073 1 Ce fzzz 129 -1.184132 2 N pz
25 -0.555111 1 Ce pz 64 -0.545755 1 Ce fxxz
84 -0.345133 1 Ce fxxz 133 -0.273506 2 N pz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce 0.236134 0.000000 0.000000 -0.000029 -0.000004 -0.000000
2 N 3.353814 -0.010000 0.000000 0.000029 0.000004 0.000000
atom: 2 xyz: 3(+) wall time: 879.0 date: Mon Jul 20 13:45:32 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -529.447187128861
One electron energy = -1012.099768922314
Coulomb energy = 443.232143976841
Exchange-Corr. energy = -27.936982595030
Nuclear repulsion energy = 67.357420411642
Numeric. integr. density = 36.000007404085
Total iterative time = 9.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-4.501589D+00
MO Center= 1.2D-01, -6.7D-10, -4.0D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.979323 1 Ce dxz 40 0.681802 1 Ce dxz
46 0.248247 1 Ce dxz
Vector 10 Occ=2.000000D+00 E=-4.492162D+00
MO Center= 1.2D-01, -5.5D-11, -6.1D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564934 1 Ce dxx 38 0.392619 1 Ce dxx
35 -0.282931 1 Ce dyy 37 -0.282925 1 Ce dzz
41 -0.196351 1 Ce dyy 43 -0.196347 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823335D+00
MO Center= 1.4D-01, -2.1D-09, 6.6D-05, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.745813 1 Ce s 4 -0.549340 1 Ce s
8 -0.342110 1 Ce s 3 0.281908 1 Ce s
47 -0.197668 1 Ce dyy 49 -0.197669 1 Ce dzz
44 -0.185351 1 Ce dxx 50 -0.152055 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.217359D+00
MO Center= 4.9D-01, 2.5D-10, 1.2D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.443427 1 Ce px 20 0.391750 1 Ce px
14 0.328331 1 Ce px 122 0.252029 2 N s
Vector 13 Occ=2.000000D+00 E=-1.106448D+00
MO Center= 1.2D-01, 7.2D-09, -1.4D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.596025 1 Ce py 21 0.486932 1 Ce py
15 0.397452 1 Ce py 12 0.155295 1 Ce py
Vector 14 Occ=2.000000D+00 E=-1.106448D+00
MO Center= 1.2D-01, -5.1D-09, -1.6D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.596022 1 Ce pz 22 0.486930 1 Ce pz
16 0.397450 1 Ce pz 13 0.155295 1 Ce pz
Vector 15 Occ=2.000000D+00 E=-7.500089D-01
MO Center= 1.3D+00, -9.2D-10, 3.6D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.507766 2 N s 126 0.414467 2 N s
23 -0.372495 1 Ce px 20 -0.246139 1 Ce px
14 -0.201734 1 Ce px 50 0.168639 1 Ce dxx
118 -0.168902 2 N s
Vector 16 Occ=2.000000D+00 E=-4.925832D-01
MO Center= 1.2D+00, -3.2D-08, 3.6D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.542172 1 Ce dxy 63 0.383607 1 Ce fxxy
124 0.331121 2 N py 83 0.274274 1 Ce fxxy
73 0.268846 1 Ce fxxy 128 0.267183 2 N py
57 0.252523 1 Ce dxy 120 0.219944 2 N py
33 -0.165195 1 Ce dxy
Vector 17 Occ=2.000000D+00 E=-4.925831D-01
MO Center= 1.2D+00, 3.3D-08, 3.6D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.542163 1 Ce dxz 64 0.383593 1 Ce fxxz
125 0.331120 2 N pz 84 0.274264 1 Ce fxxz
74 0.268836 1 Ce fxxz 129 0.267182 2 N pz
58 0.252519 1 Ce dxz 121 0.219943 2 N pz
34 -0.165192 1 Ce dxz
Vector 18 Occ=2.000000D+00 E=-4.567122D-01
MO Center= 1.1D+00, -2.1D-09, 2.9D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384805 1 Ce fxyy 67 -0.384784 1 Ce fxzz
50 0.372319 1 Ce dxx 123 -0.313507 2 N px
75 -0.264105 1 Ce fxyy 77 -0.264091 1 Ce fxzz
62 0.260137 1 Ce fxxx 127 -0.246014 2 N px
130 -0.229748 2 N s 85 -0.226743 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.907437D-01
MO Center= 1.2D-01, -3.2D-08, 2.3D-05, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.269294 1 Ce fyyz 79 0.872268 1 Ce fyyz
89 0.725784 1 Ce fyyz 71 -0.422074 1 Ce fzzz
99 0.372540 1 Ce fyyz 81 -0.290071 1 Ce fzzz
91 -0.241335 1 Ce fzzz
Vector 20 Occ=0.000000D+00 E=-2.907437D-01
MO Center= 1.2D-01, 3.3D-08, 2.5D-05, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.269285 1 Ce fyzz 80 0.872262 1 Ce fyzz
90 0.725779 1 Ce fyzz 68 -0.422083 1 Ce fyyy
100 0.372537 1 Ce fyzz 78 -0.290077 1 Ce fyyy
88 -0.241341 1 Ce fyyy
Vector 21 Occ=0.000000D+00 E=-2.855240D-01
MO Center= -1.4D-01, 7.5D-09, -5.2D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.633893 1 Ce fxyy 67 0.633786 1 Ce fxzz
75 0.427357 1 Ce fxyy 77 0.427283 1 Ce fxzz
62 -0.424168 1 Ce fxxx 50 0.375379 1 Ce dxx
85 0.344504 1 Ce fxyy 87 0.344442 1 Ce fxzz
56 0.327343 1 Ce dxx 72 -0.294220 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.833966D-01
MO Center= -4.3D-02, -1.7D-10, -6.5D-04, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.930010 1 Ce fxyy 67 -0.930052 1 Ce fxzz
75 0.639800 1 Ce fxyy 77 -0.639828 1 Ce fxzz
85 0.541065 1 Ce fxyy 87 -0.541087 1 Ce fxzz
95 0.316538 1 Ce fxyy 97 -0.316542 1 Ce fxzz
53 -0.229834 1 Ce dyy 55 0.229849 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.833162D-01
MO Center= -4.3D-02, 6.6D-09, -6.7D-04, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859047 1 Ce fxyz 76 1.279122 1 Ce fxyz
86 1.081760 1 Ce fxyz 96 0.633143 1 Ce fxyz
54 -0.460534 1 Ce dyz 60 -0.335872 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.795602D-01
MO Center= -1.3D-01, 2.1D-07, -7.1D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.119043 1 Ce fxxy 73 0.766859 1 Ce fxxy
83 0.660539 1 Ce fxxy 51 -0.523172 1 Ce dxy
57 -0.441312 1 Ce dxy 93 0.358679 1 Ce fxxy
68 -0.279995 1 Ce fyyy 70 -0.275518 1 Ce fyzz
78 -0.191914 1 Ce fyyy 80 -0.188786 1 Ce fyzz
Vector 25 Occ=0.000000D+00 E=-2.795601D-01
MO Center= -1.3D-01, -2.2D-07, -9.2D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.119025 1 Ce fxxz 74 0.766846 1 Ce fxxz
84 0.660528 1 Ce fxxz 52 -0.523169 1 Ce dxz
58 -0.441310 1 Ce dxz 94 0.358674 1 Ce fxxz
71 -0.279988 1 Ce fzzz 69 -0.275518 1 Ce fyyz
81 -0.191909 1 Ce fzzz 79 -0.188786 1 Ce fyyz
Vector 26 Occ=0.000000D+00 E=-2.555697D-01
MO Center= -6.1D-01, 1.9D-08, -2.3D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.767851 1 Ce s 26 -0.545938 1 Ce px
23 0.255513 1 Ce px 5 0.233150 1 Ce s
8 -0.192602 1 Ce s 95 0.191846 1 Ce fxyy
97 0.191845 1 Ce fxzz 92 0.175346 1 Ce fxxx
4 -0.173619 1 Ce s 130 -0.166521 2 N s
Vector 27 Occ=0.000000D+00 E=-2.415124D-01
MO Center= 2.6D-01, -2.2D-09, 4.2D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.468406 1 Ce dyy 55 -0.468401 1 Ce dzz
65 0.439430 1 Ce fxyy 67 -0.439417 1 Ce fxzz
59 0.419104 1 Ce dyy 61 -0.419100 1 Ce dzz
75 0.303289 1 Ce fxyy 77 -0.303280 1 Ce fxzz
85 0.241010 1 Ce fxyy 87 -0.241003 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.414943D-01
MO Center= 2.6D-01, -1.9D-09, 4.2D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.936372 1 Ce dyz 66 0.880457 1 Ce fxyz
60 0.837900 1 Ce dyz 76 0.607767 1 Ce fxyz
86 0.483031 1 Ce fxyz 36 -0.267910 1 Ce dyz
48 0.195622 1 Ce dyz 42 -0.174590 1 Ce dyz
96 0.152306 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-1.695166D-01
MO Center= -1.9D-01, 2.5D-08, -1.0D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.239175 1 Ce py 30 0.705599 1 Ce py
24 -0.613360 1 Ce py 93 -0.515040 1 Ce fxxy
57 -0.466597 1 Ce dxy 98 -0.460765 1 Ce fyyy
100 -0.460815 1 Ce fyzz 63 -0.288613 1 Ce fxxy
51 -0.262300 1 Ce dxy 73 -0.203155 1 Ce fxxy
Vector 30 Occ=0.000000D+00 E=-1.695166D-01
MO Center= -1.9D-01, -3.0D-08, -1.1D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.239168 1 Ce pz 31 0.705596 1 Ce pz
25 -0.613356 1 Ce pz 94 -0.515036 1 Ce fxxz
58 -0.466589 1 Ce dxz 99 -0.460811 1 Ce fyyz
101 -0.460763 1 Ce fzzz 64 -0.288604 1 Ce fxxz
52 -0.262295 1 Ce dxz 74 -0.203149 1 Ce fxxz
Vector 31 Occ=0.000000D+00 E=-1.173333D-01
MO Center= -5.4D-01, -5.9D-09, -2.1D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.873450 1 Ce s 29 1.422483 1 Ce px
130 -1.401065 2 N s 26 1.019758 1 Ce px
92 -0.450123 1 Ce fxxx 23 -0.438822 1 Ce px
95 -0.415706 1 Ce fxyy 97 -0.415707 1 Ce fxzz
126 0.317163 2 N s 56 -0.251731 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.606307D-02
MO Center= 3.9D-01, 9.3D-09, 9.6D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.334042 1 Ce s 10 -2.635492 1 Ce s
56 -0.551217 1 Ce dxx 130 -0.532653 2 N s
59 -0.456199 1 Ce dyy 61 -0.456200 1 Ce dzz
8 -0.359312 1 Ce s 126 0.288042 2 N s
50 -0.279025 1 Ce dxx 131 0.265406 2 N px
Vector 33 Occ=0.000000D+00 E=-6.741656D-02
MO Center= 5.3D-01, 2.0D-08, 1.3D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.152436 1 Ce dxy 30 0.929696 1 Ce py
51 0.733091 1 Ce dxy 27 -0.546767 1 Ce py
63 0.523892 1 Ce fxxy 132 -0.478408 2 N py
128 -0.435279 2 N py 73 0.364591 1 Ce fxxy
83 0.283781 1 Ce fxxy 98 0.284898 1 Ce fyyy
Vector 34 Occ=0.000000D+00 E=-6.741650D-02
MO Center= 5.3D-01, -2.8D-08, 1.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.152419 1 Ce dxz 31 0.929692 1 Ce pz
52 0.733079 1 Ce dxz 28 -0.546766 1 Ce pz
64 0.523876 1 Ce fxxz 133 -0.478406 2 N pz
129 -0.435277 2 N pz 74 0.364580 1 Ce fxxz
84 0.283775 1 Ce fxxz 99 0.284969 1 Ce fyyz
Vector 35 Occ=0.000000D+00 E=-1.565400D-02
MO Center= 1.0D+00, 6.8D-09, 2.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.010573 2 N s 9 3.733881 1 Ce s
26 2.750960 1 Ce px 131 2.087364 2 N px
56 1.600370 1 Ce dxx 126 -1.437936 2 N s
29 1.399787 1 Ce px 10 -0.898269 1 Ce s
95 -0.802696 1 Ce fxyy 97 -0.802692 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.889726D-02
MO Center= 1.7D+00, -2.1D-08, 5.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.786179 2 N py 27 -1.576781 1 Ce py
93 0.836537 1 Ce fxxy 30 -0.798578 1 Ce py
98 0.654282 1 Ce fyyy 100 0.654297 1 Ce fyzz
128 -0.528795 2 N py 24 0.355366 1 Ce py
51 -0.353714 1 Ce dxy
Vector 37 Occ=0.000000D+00 E= 1.889729D-02
MO Center= 1.7D+00, 9.1D-09, 5.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.786170 2 N pz 28 -1.576773 1 Ce pz
94 0.836529 1 Ce fxxz 31 -0.798574 1 Ce pz
99 0.654291 1 Ce fyyz 101 0.654281 1 Ce fzzz
129 -0.528792 2 N pz 25 0.355364 1 Ce pz
52 -0.353709 1 Ce dxz
Vector 38 Occ=0.000000D+00 E= 5.086833D-02
MO Center= 8.7D-01, 4.0D-09, 2.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.730690 2 N s 9 -3.556843 1 Ce s
126 -3.292952 2 N s 29 -2.095727 1 Ce px
26 -1.889425 1 Ce px 131 -1.782982 2 N px
95 0.862312 1 Ce fxyy 97 0.862302 1 Ce fxzz
122 0.620593 2 N s 59 -0.533615 1 Ce dyy
Vector 39 Occ=0.000000D+00 E= 5.500965D-02
MO Center= 2.8D-01, -8.8D-08, 5.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.756361 1 Ce py 93 -4.053550 1 Ce fxxy
98 -3.901812 1 Ce fyyy 100 -3.901785 1 Ce fyzz
24 -2.638432 1 Ce py 30 -1.301611 1 Ce py
88 -0.513449 1 Ce fyyy 90 -0.513435 1 Ce fyzz
83 -0.443181 1 Ce fxxy 51 0.279077 1 Ce dxy
Vector 40 Occ=0.000000D+00 E= 5.500969D-02
MO Center= 2.8D-01, 8.7D-08, 6.2D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.756310 1 Ce pz 94 -4.053527 1 Ce fxxz
99 -3.901763 1 Ce fyyz 101 -3.901794 1 Ce fzzz
25 -2.638418 1 Ce pz 31 -1.301606 1 Ce pz
89 -0.513433 1 Ce fyyz 91 -0.513445 1 Ce fzzz
84 -0.443180 1 Ce fxxz 52 0.279072 1 Ce dxz
Vector 41 Occ=0.000000D+00 E= 7.002023D-02
MO Center= 4.6D-01, -4.8D-10, 1.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.208977 1 Ce s 59 -4.224961 1 Ce dyy
61 -4.224948 1 Ce dzz 56 -2.972604 1 Ce dxx
10 -2.928769 1 Ce s 26 1.544085 1 Ce px
130 -1.507632 2 N s 8 -1.302308 1 Ce s
126 -1.276467 2 N s 127 0.895411 2 N px
Vector 42 Occ=0.000000D+00 E= 9.248838D-02
MO Center= 7.4D-01, 4.0D-10, 2.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.218911 1 Ce s 26 6.487464 1 Ce px
92 -3.115069 1 Ce fxxx 130 -2.896703 2 N s
56 -2.824237 1 Ce dxx 95 -2.788337 1 Ce fxyy
97 -2.788347 1 Ce fxzz 131 2.769955 2 N px
126 2.747984 2 N s 23 -2.406103 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.489977D-01
MO Center= 1.1D-01, 6.2D-11, -5.9D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060824 1 Ce dyy 61 -1.060811 1 Ce dzz
112 -0.489989 1 Ce gyyyy 116 0.489984 1 Ce gzzzz
105 -0.473304 1 Ce gxxyy 107 0.473310 1 Ce gxxzz
47 -0.304867 1 Ce dyy 49 0.304864 1 Ce dzz
53 -0.187968 1 Ce dyy 55 0.187966 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.490000D-01
MO Center= 1.1D-01, 2.9D-10, -5.9D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121630 1 Ce dyz 113 -0.979958 1 Ce gyyyz
115 -0.979958 1 Ce gyzzz 106 -0.946606 1 Ce gxxyz
48 -0.609728 1 Ce dyz 54 -0.375951 1 Ce dyz
42 0.299609 1 Ce dyz 36 0.261312 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, 2.3D-08, 7.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.158404 1 Ce dxy 27 1.892733 1 Ce py
132 -1.511512 2 N py 108 -1.075673 1 Ce gxyyy
110 -1.075666 1 Ce gxyzz 103 -0.841804 1 Ce gxxxy
30 0.691726 1 Ce py 24 -0.660657 1 Ce py
93 -0.625998 1 Ce fxxy 45 -0.589723 1 Ce dxy
Vector 46 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, -7.8D-09, 7.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.158356 1 Ce dxz 28 1.892725 1 Ce pz
133 -1.511504 2 N pz 109 -1.075657 1 Ce gxyyz
111 -1.075650 1 Ce gxzzz 104 -0.841796 1 Ce gxxxz
31 0.691723 1 Ce pz 25 -0.660654 1 Ce pz
94 -0.625994 1 Ce fxxz 46 -0.589714 1 Ce dxz
Vector 47 Occ=0.000000D+00 E= 2.600162D-01
MO Center= 9.9D-01, -6.5D-09, 2.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.641794 1 Ce px 130 -14.003482 2 N s
95 -7.775478 1 Ce fxyy 97 -7.775470 1 Ce fxzz
92 -7.496409 1 Ce fxxx 23 -7.299583 1 Ce px
56 6.225450 1 Ce dxx 131 4.978402 2 N px
126 -4.275564 2 N s 9 3.781738 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.369611D-01
MO Center= 4.3D-01, -3.2D-09, 9.8D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.170824 1 Ce px 92 -4.993630 1 Ce fxxx
9 -3.264143 1 Ce s 95 -3.223094 1 Ce fxyy
97 -3.223162 1 Ce fxzz 130 -2.835616 2 N s
59 2.275990 1 Ce dyy 61 2.275977 1 Ce dzz
23 -1.940209 1 Ce px 131 1.418148 2 N px
Vector 49 Occ=0.000000D+00 E= 3.441524D-01
MO Center= 2.1D-01, 1.5D-10, 2.7D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909484 1 Ce fxyy 97 -1.909396 1 Ce fxzz
65 -0.485630 1 Ce fxyy 67 0.485618 1 Ce fxzz
85 -0.285694 1 Ce fxyy 87 0.285690 1 Ce fxzz
75 -0.234843 1 Ce fxyy 77 0.234838 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.441746D-01
MO Center= 2.1D-01, -1.9D-10, 2.7D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.818871 1 Ce fxyz 66 -0.971308 1 Ce fxyz
86 -0.571549 1 Ce fxyz 76 -0.469825 1 Ce fxyz
106 -0.196103 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.556567D-01
MO Center= 1.0D-01, 1.5D-10, -8.0D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.419736 1 Ce fyzz 98 -0.806334 1 Ce fyyy
70 -0.584864 1 Ce fyzz 90 -0.339546 1 Ce fyzz
80 -0.278111 1 Ce fyzz 68 0.194954 1 Ce fyyy
110 -0.179555 1 Ce gxyzz
Vector 52 Occ=0.000000D+00 E= 3.556567D-01
MO Center= 1.0D-01, -6.6D-11, -8.0D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.419751 1 Ce fyyz 101 -0.806319 1 Ce fzzz
69 -0.584867 1 Ce fyyz 89 -0.339547 1 Ce fyyz
79 -0.278112 1 Ce fyyz 71 0.194951 1 Ce fzzz
109 -0.179558 1 Ce gxyyz
Vector 53 Occ=0.000000D+00 E= 4.957480D-01
MO Center= -1.4D-01, 2.0D-08, -8.1D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.138900 1 Ce s 126 6.468711 2 N s
56 -6.048084 1 Ce dxx 59 -3.964381 1 Ce dyy
61 -3.964402 1 Ce dzz 92 -3.389948 1 Ce fxxx
127 -2.816737 2 N px 8 -1.997055 1 Ce s
10 -1.934798 1 Ce s 50 -1.758939 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.037752D-01
MO Center= 1.7D-01, -3.2D-09, 1.5D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.992565 1 Ce fxxy 27 1.806182 1 Ce py
57 1.569955 1 Ce dxy 98 -1.341074 1 Ce fyyy
100 -1.340858 1 Ce fyzz 128 -1.184133 2 N py
24 -0.555112 1 Ce py 63 -0.545756 1 Ce fxxy
83 -0.345133 1 Ce fxxy 132 -0.273506 2 N py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce 0.236134 0.000000 0.000000 -0.000029 -0.000000 0.000004
2 N 3.353814 0.000000 0.010000 0.000029 0.000000 -0.000004
atom: 2 xyz: 3(-) wall time: 895.1 date: Mon Jul 20 13:45:49 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -529.447187128862
One electron energy = -1012.099768922212
Coulomb energy = 443.232143976733
Exchange-Corr. energy = -27.936982595024
Nuclear repulsion energy = 67.357420411642
Numeric. integr. density = 36.000007404086
Total iterative time = 9.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-4.501589D+00
MO Center= 1.2D-01, -9.1D-10, 4.0D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.979314 1 Ce dxz 40 0.681796 1 Ce dxz
46 0.248245 1 Ce dxz
Vector 10 Occ=2.000000D+00 E=-4.492162D+00
MO Center= 1.2D-01, -5.6D-11, 6.1D-06, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.564934 1 Ce dxx 38 0.392619 1 Ce dxx
35 -0.282931 1 Ce dyy 37 -0.282925 1 Ce dzz
41 -0.196351 1 Ce dyy 43 -0.196347 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.823335D+00
MO Center= 1.4D-01, -2.1D-09, -6.6D-05, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.745813 1 Ce s 4 -0.549340 1 Ce s
8 -0.342110 1 Ce s 3 0.281908 1 Ce s
47 -0.197668 1 Ce dyy 49 -0.197669 1 Ce dzz
44 -0.185351 1 Ce dxx 50 -0.152055 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.217359D+00
MO Center= 4.9D-01, 2.6D-10, -1.2D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.443427 1 Ce px 20 0.391750 1 Ce px
14 0.328331 1 Ce px 122 0.252029 2 N s
Vector 13 Occ=2.000000D+00 E=-1.106448D+00
MO Center= 1.2D-01, 1.0D-08, 1.4D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.596022 1 Ce py 21 0.486929 1 Ce py
15 0.397450 1 Ce py 12 0.155294 1 Ce py
Vector 14 Occ=2.000000D+00 E=-1.106448D+00
MO Center= 1.2D-01, -8.3D-09, 1.6D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.596019 1 Ce pz 22 0.486927 1 Ce pz
16 0.397448 1 Ce pz 13 0.155294 1 Ce pz
Vector 15 Occ=2.000000D+00 E=-7.500089D-01
MO Center= 1.3D+00, -9.2D-10, -3.6D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.507766 2 N s 126 0.414467 2 N s
23 -0.372495 1 Ce px 20 -0.246139 1 Ce px
14 -0.201734 1 Ce px 50 0.168639 1 Ce dxx
118 -0.168902 2 N s
Vector 16 Occ=2.000000D+00 E=-4.925832D-01
MO Center= 1.2D+00, -1.1D-07, -3.6D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.542171 1 Ce dxy 63 0.383607 1 Ce fxxy
124 0.331121 2 N py 83 0.274274 1 Ce fxxy
73 0.268845 1 Ce fxxy 128 0.267183 2 N py
57 0.252522 1 Ce dxy 120 0.219943 2 N py
33 -0.165195 1 Ce dxy
Vector 17 Occ=2.000000D+00 E=-4.925831D-01
MO Center= 1.2D+00, 1.1D-07, -3.6D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.542162 1 Ce dxz 64 0.383593 1 Ce fxxz
125 0.331119 2 N pz 84 0.274263 1 Ce fxxz
74 0.268835 1 Ce fxxz 129 0.267181 2 N pz
58 0.252518 1 Ce dxz 121 0.219942 2 N pz
34 -0.165192 1 Ce dxz
Vector 18 Occ=2.000000D+00 E=-4.567122D-01
MO Center= 1.1D+00, -2.1D-09, -2.9D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.384805 1 Ce fxyy 67 -0.384784 1 Ce fxzz
50 0.372319 1 Ce dxx 123 -0.313507 2 N px
75 -0.264105 1 Ce fxyy 77 -0.264091 1 Ce fxzz
62 0.260137 1 Ce fxxx 127 -0.246014 2 N px
130 -0.229748 2 N s 85 -0.226743 1 Ce fxyy
Vector 19 Occ=0.000000D+00 E=-2.907437D-01
MO Center= 1.2D-01, 2.1D-08, -2.3D-05, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.269382 1 Ce fyyz 79 0.872328 1 Ce fyyz
89 0.725834 1 Ce fyyz 71 -0.422103 1 Ce fzzz
99 0.372565 1 Ce fyyz 81 -0.290091 1 Ce fzzz
91 -0.241352 1 Ce fzzz
Vector 20 Occ=0.000000D+00 E=-2.907437D-01
MO Center= 1.2D-01, -2.0D-08, -2.5D-05, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.269373 1 Ce fyzz 80 0.872322 1 Ce fyzz
90 0.725829 1 Ce fyzz 68 -0.422112 1 Ce fyyy
100 0.372562 1 Ce fyzz 78 -0.290097 1 Ce fyyy
88 -0.241357 1 Ce fyyy
Vector 21 Occ=0.000000D+00 E=-2.855240D-01
MO Center= -1.4D-01, 7.6D-09, 5.2D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.633893 1 Ce fxyy 67 0.633786 1 Ce fxzz
75 0.427357 1 Ce fxyy 77 0.427283 1 Ce fxzz
62 -0.424168 1 Ce fxxx 50 0.375379 1 Ce dxx
85 0.344504 1 Ce fxyy 87 0.344442 1 Ce fxzz
56 0.327343 1 Ce dxx 72 -0.294220 1 Ce fxxx
Vector 22 Occ=0.000000D+00 E=-2.833966D-01
MO Center= -4.3D-02, -1.8D-10, 6.5D-04, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.930010 1 Ce fxyy 67 -0.930052 1 Ce fxzz
75 0.639800 1 Ce fxyy 77 -0.639828 1 Ce fxzz
85 0.541065 1 Ce fxyy 87 -0.541087 1 Ce fxzz
95 0.316538 1 Ce fxyy 97 -0.316542 1 Ce fxzz
53 -0.229834 1 Ce dyy 55 0.229849 1 Ce dzz
Vector 23 Occ=0.000000D+00 E=-2.833162D-01
MO Center= -4.3D-02, 6.6D-09, 6.7D-04, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859047 1 Ce fxyz 76 1.279122 1 Ce fxyz
86 1.081760 1 Ce fxyz 96 0.633143 1 Ce fxyz
54 -0.460534 1 Ce dyz 60 -0.335872 1 Ce dyz
Vector 24 Occ=0.000000D+00 E=-2.795602D-01
MO Center= -1.3D-01, 6.1D-07, 7.1D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.119037 1 Ce fxxy 73 0.766855 1 Ce fxxy
83 0.660535 1 Ce fxxy 51 -0.523169 1 Ce dxy
57 -0.441309 1 Ce dxy 93 0.358678 1 Ce fxxy
68 -0.279993 1 Ce fyyy 70 -0.275516 1 Ce fyzz
78 -0.191913 1 Ce fyyy 80 -0.188785 1 Ce fyzz
Vector 25 Occ=0.000000D+00 E=-2.795601D-01
MO Center= -1.3D-01, -6.3D-07, 9.2D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.119019 1 Ce fxxz 74 0.766842 1 Ce fxxz
84 0.660525 1 Ce fxxz 52 -0.523166 1 Ce dxz
58 -0.441308 1 Ce dxz 94 0.358672 1 Ce fxxz
71 -0.279987 1 Ce fzzz 69 -0.275517 1 Ce fyyz
81 -0.191908 1 Ce fzzz 79 -0.188785 1 Ce fyyz
Vector 26 Occ=0.000000D+00 E=-2.555697D-01
MO Center= -6.1D-01, 1.9D-08, 2.3D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.767851 1 Ce s 26 -0.545938 1 Ce px
23 0.255513 1 Ce px 5 0.233150 1 Ce s
8 -0.192602 1 Ce s 95 0.191846 1 Ce fxyy
97 0.191845 1 Ce fxzz 92 0.175346 1 Ce fxxx
4 -0.173619 1 Ce s 130 -0.166521 2 N s
Vector 27 Occ=0.000000D+00 E=-2.415124D-01
MO Center= 2.6D-01, -2.2D-09, -4.2D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.468406 1 Ce dyy 55 -0.468401 1 Ce dzz
65 0.439430 1 Ce fxyy 67 -0.439417 1 Ce fxzz
59 0.419104 1 Ce dyy 61 -0.419100 1 Ce dzz
75 0.303289 1 Ce fxyy 77 -0.303280 1 Ce fxzz
85 0.241010 1 Ce fxyy 87 -0.241003 1 Ce fxzz
Vector 28 Occ=0.000000D+00 E=-2.414943D-01
MO Center= 2.6D-01, -1.9D-09, -4.2D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.936372 1 Ce dyz 66 0.880457 1 Ce fxyz
60 0.837900 1 Ce dyz 76 0.607767 1 Ce fxyz
86 0.483031 1 Ce fxyz 36 -0.267910 1 Ce dyz
48 0.195622 1 Ce dyz 42 -0.174590 1 Ce dyz
96 0.152306 1 Ce fxyz
Vector 29 Occ=0.000000D+00 E=-1.695166D-01
MO Center= -1.9D-01, 1.0D-07, 1.0D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.239174 1 Ce py 30 0.705598 1 Ce py
24 -0.613359 1 Ce py 93 -0.515040 1 Ce fxxy
57 -0.466596 1 Ce dxy 98 -0.460764 1 Ce fyyy
100 -0.460814 1 Ce fyzz 63 -0.288612 1 Ce fxxy
51 -0.262299 1 Ce dxy 73 -0.203155 1 Ce fxxy
Vector 30 Occ=0.000000D+00 E=-1.695166D-01
MO Center= -1.9D-01, -1.1D-07, 1.1D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.239167 1 Ce pz 31 0.705595 1 Ce pz
25 -0.613356 1 Ce pz 94 -0.515036 1 Ce fxxz
58 -0.466589 1 Ce dxz 99 -0.460811 1 Ce fyyz
101 -0.460762 1 Ce fzzz 64 -0.288604 1 Ce fxxz
52 -0.262295 1 Ce dxz 74 -0.203149 1 Ce fxxz
Vector 31 Occ=0.000000D+00 E=-1.173333D-01
MO Center= -5.4D-01, -5.9D-09, 2.1D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.873450 1 Ce s 29 1.422483 1 Ce px
130 -1.401065 2 N s 26 1.019758 1 Ce px
92 -0.450123 1 Ce fxxx 23 -0.438822 1 Ce px
95 -0.415706 1 Ce fxyy 97 -0.415707 1 Ce fxzz
126 0.317163 2 N s 56 -0.251731 1 Ce dxx
Vector 32 Occ=0.000000D+00 E=-7.606307D-02
MO Center= 3.9D-01, 9.7D-09, -9.6D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.334042 1 Ce s 10 -2.635492 1 Ce s
56 -0.551217 1 Ce dxx 130 -0.532653 2 N s
59 -0.456199 1 Ce dyy 61 -0.456200 1 Ce dzz
8 -0.359312 1 Ce s 126 0.288042 2 N s
50 -0.279025 1 Ce dxx 131 0.265406 2 N px
Vector 33 Occ=0.000000D+00 E=-6.741656D-02
MO Center= 5.3D-01, 1.2D-07, -1.3D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.152435 1 Ce dxy 30 0.929695 1 Ce py
51 0.733090 1 Ce dxy 27 -0.546766 1 Ce py
63 0.523891 1 Ce fxxy 132 -0.478408 2 N py
128 -0.435278 2 N py 73 0.364590 1 Ce fxxy
83 0.283781 1 Ce fxxy 98 0.284898 1 Ce fyyy
Vector 34 Occ=0.000000D+00 E=-6.741650D-02
MO Center= 5.3D-01, -1.3D-07, -1.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.152417 1 Ce dxz 31 0.929691 1 Ce pz
52 0.733079 1 Ce dxz 28 -0.546765 1 Ce pz
64 0.523875 1 Ce fxxz 133 -0.478405 2 N pz
129 -0.435276 2 N pz 74 0.364580 1 Ce fxxz
84 0.283774 1 Ce fxxz 99 0.284969 1 Ce fyyz
Vector 35 Occ=0.000000D+00 E=-1.565400D-02
MO Center= 1.0D+00, 6.9D-09, -2.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.010573 2 N s 9 3.733881 1 Ce s
26 2.750960 1 Ce px 131 2.087364 2 N px
56 1.600370 1 Ce dxx 126 -1.437936 2 N s
29 1.399787 1 Ce px 10 -0.898269 1 Ce s
95 -0.802696 1 Ce fxyy 97 -0.802692 1 Ce fxzz
Vector 36 Occ=0.000000D+00 E= 1.889726D-02
MO Center= 1.7D+00, -3.0D-08, -5.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.786178 2 N py 27 -1.576780 1 Ce py
93 0.836537 1 Ce fxxy 30 -0.798578 1 Ce py
98 0.654282 1 Ce fyyy 100 0.654296 1 Ce fyzz
128 -0.528794 2 N py 24 0.355366 1 Ce py
51 -0.353714 1 Ce dxy
Vector 37 Occ=0.000000D+00 E= 1.889729D-02
MO Center= 1.7D+00, 1.8D-08, -5.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.786169 2 N pz 28 -1.576772 1 Ce pz
94 0.836529 1 Ce fxxz 31 -0.798574 1 Ce pz
99 0.654291 1 Ce fyyz 101 0.654281 1 Ce fzzz
129 -0.528792 2 N pz 25 0.355364 1 Ce pz
52 -0.353709 1 Ce dxz
Vector 38 Occ=0.000000D+00 E= 5.086833D-02
MO Center= 8.7D-01, 3.9D-09, -2.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.730690 2 N s 9 -3.556843 1 Ce s
126 -3.292952 2 N s 29 -2.095727 1 Ce px
26 -1.889425 1 Ce px 131 -1.782982 2 N px
95 0.862312 1 Ce fxyy 97 0.862302 1 Ce fxzz
122 0.620593 2 N s 59 -0.533615 1 Ce dyy
Vector 39 Occ=0.000000D+00 E= 5.500965D-02
MO Center= 2.8D-01, -2.2D-07, -5.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.756347 1 Ce py 93 -4.053545 1 Ce fxxy
98 -3.901807 1 Ce fyyy 100 -3.901779 1 Ce fyzz
24 -2.638428 1 Ce py 30 -1.301610 1 Ce py
88 -0.513448 1 Ce fyyy 90 -0.513434 1 Ce fyzz
83 -0.443180 1 Ce fxxy 51 0.279076 1 Ce dxy
Vector 40 Occ=0.000000D+00 E= 5.500969D-02
MO Center= 2.8D-01, 2.2D-07, -6.2D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.756297 1 Ce pz 94 -4.053521 1 Ce fxxz
99 -3.901757 1 Ce fyyz 101 -3.901788 1 Ce fzzz
25 -2.638415 1 Ce pz 31 -1.301604 1 Ce pz
89 -0.513432 1 Ce fyyz 91 -0.513445 1 Ce fzzz
84 -0.443179 1 Ce fxxz 52 0.279072 1 Ce dxz
Vector 41 Occ=0.000000D+00 E= 7.002023D-02
MO Center= 4.6D-01, -4.8D-10, -1.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.208977 1 Ce s 59 -4.224961 1 Ce dyy
61 -4.224948 1 Ce dzz 56 -2.972604 1 Ce dxx
10 -2.928769 1 Ce s 26 1.544085 1 Ce px
130 -1.507632 2 N s 8 -1.302308 1 Ce s
126 -1.276467 2 N s 127 0.895411 2 N px
Vector 42 Occ=0.000000D+00 E= 9.248838D-02
MO Center= 7.4D-01, 4.0D-10, -2.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.218911 1 Ce s 26 6.487464 1 Ce px
92 -3.115069 1 Ce fxxx 130 -2.896703 2 N s
56 -2.824237 1 Ce dxx 95 -2.788337 1 Ce fxyy
97 -2.788347 1 Ce fxzz 131 2.769955 2 N px
126 2.747984 2 N s 23 -2.406103 1 Ce px
Vector 43 Occ=0.000000D+00 E= 1.489977D-01
MO Center= 1.1D-01, 6.0D-11, 5.9D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.060824 1 Ce dyy 61 -1.060811 1 Ce dzz
112 -0.489989 1 Ce gyyyy 116 0.489984 1 Ce gzzzz
105 -0.473304 1 Ce gxxyy 107 0.473310 1 Ce gxxzz
47 -0.304867 1 Ce dyy 49 0.304864 1 Ce dzz
53 -0.187968 1 Ce dyy 55 0.187966 1 Ce dzz
Vector 44 Occ=0.000000D+00 E= 1.490000D-01
MO Center= 1.1D-01, 2.9D-10, 5.9D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121630 1 Ce dyz 113 -0.979958 1 Ce gyyyz
115 -0.979958 1 Ce gyzzz 106 -0.946606 1 Ce gxxyz
48 -0.609728 1 Ce dyz 54 -0.375951 1 Ce dyz
42 0.299609 1 Ce dyz 36 0.261312 1 Ce dyz
Vector 45 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, 2.6D-08, -7.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.158401 1 Ce dxy 27 1.892731 1 Ce py
132 -1.511511 2 N py 108 -1.075672 1 Ce gxyyy
110 -1.075665 1 Ce gxyzz 103 -0.841804 1 Ce gxxxy
30 0.691726 1 Ce py 24 -0.660656 1 Ce py
93 -0.625997 1 Ce fxxy 45 -0.589722 1 Ce dxy
Vector 46 Occ=0.000000D+00 E= 2.312236D-01
MO Center= 3.7D-01, -1.1D-08, -7.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.158353 1 Ce dxz 28 1.892724 1 Ce pz
133 -1.511502 2 N pz 109 -1.075656 1 Ce gxyyz
111 -1.075649 1 Ce gxzzz 104 -0.841796 1 Ce gxxxz
31 0.691722 1 Ce pz 25 -0.660653 1 Ce pz
94 -0.625994 1 Ce fxxz 46 -0.589713 1 Ce dxz
Vector 47 Occ=0.000000D+00 E= 2.600162D-01
MO Center= 9.9D-01, -6.5D-09, -2.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 23.641794 1 Ce px 130 -14.003482 2 N s
95 -7.775478 1 Ce fxyy 97 -7.775470 1 Ce fxzz
92 -7.496409 1 Ce fxxx 23 -7.299583 1 Ce px
56 6.225450 1 Ce dxx 131 4.978402 2 N px
126 -4.275564 2 N s 9 3.781738 1 Ce s
Vector 48 Occ=0.000000D+00 E= 3.369611D-01
MO Center= 4.3D-01, -3.2D-09, -9.8D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.170824 1 Ce px 92 -4.993630 1 Ce fxxx
9 -3.264143 1 Ce s 95 -3.223094 1 Ce fxyy
97 -3.223162 1 Ce fxzz 130 -2.835616 2 N s
59 2.275990 1 Ce dyy 61 2.275977 1 Ce dzz
23 -1.940209 1 Ce px 131 1.418148 2 N px
Vector 49 Occ=0.000000D+00 E= 3.441524D-01
MO Center= 2.1D-01, 1.5D-10, -2.7D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.909484 1 Ce fxyy 97 -1.909396 1 Ce fxzz
65 -0.485630 1 Ce fxyy 67 0.485618 1 Ce fxzz
85 -0.285694 1 Ce fxyy 87 0.285690 1 Ce fxzz
75 -0.234843 1 Ce fxyy 77 0.234838 1 Ce fxzz
Vector 50 Occ=0.000000D+00 E= 3.441746D-01
MO Center= 2.1D-01, -1.9D-10, -2.7D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.818871 1 Ce fxyz 66 -0.971308 1 Ce fxyz
86 -0.571549 1 Ce fxyz 76 -0.469825 1 Ce fxyz
106 -0.196103 1 Ce gxxyz
Vector 51 Occ=0.000000D+00 E= 3.556567D-01
MO Center= 1.0D-01, 2.0D-10, 8.0D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.417891 1 Ce fyzz 98 -0.805720 1 Ce fyyy
70 -0.584418 1 Ce fyzz 90 -0.339287 1 Ce fyzz
80 -0.277899 1 Ce fyzz 68 0.194805 1 Ce fyyy
110 -0.179418 1 Ce gxyzz
Vector 52 Occ=0.000000D+00 E= 3.556567D-01
MO Center= 1.0D-01, -1.1D-10, 8.0D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.417906 1 Ce fyyz 101 -0.805705 1 Ce fzzz
69 -0.584421 1 Ce fyyz 89 -0.339288 1 Ce fyyz
79 -0.277900 1 Ce fyyz 71 0.194802 1 Ce fzzz
109 -0.179421 1 Ce gxyyz
Vector 53 Occ=0.000000D+00 E= 4.957480D-01
MO Center= -1.4D-01, 2.0D-08, 8.1D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.138900 1 Ce s 126 6.468711 2 N s
56 -6.048084 1 Ce dxx 59 -3.964381 1 Ce dyy
61 -3.964402 1 Ce dzz 92 -3.389948 1 Ce fxxx
127 -2.816737 2 N px 8 -1.997055 1 Ce s
10 -1.934798 1 Ce s 50 -1.758939 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 5.037752D-01
MO Center= 1.7D-01, 1.7D-08, -1.5D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.992562 1 Ce fxxy 27 1.806180 1 Ce py
57 1.569954 1 Ce dxy 98 -1.341073 1 Ce fyyy
100 -1.340857 1 Ce fyzz 128 -1.184132 2 N py
24 -0.555111 1 Ce py 63 -0.545755 1 Ce fxxy
83 -0.345133 1 Ce fxxy 132 -0.273506 2 N py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ce 0.236134 0.000000 0.000000 -0.000029 -0.000000 -0.000004
2 N 3.353814 0.000000 -0.010000 0.000029 0.000000 0.000004
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.6712 0.0000 0.0000 -0.6712 0.0000 0.0000
2 0.0000 -0.0004 -0.0000 -0.0000 0.0004 0.0000
3 0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0004
4 -0.6712 -0.0000 -0.0000 0.6712 0.0000 0.0000
5 0.0000 0.0004 0.0000 0.0000 -0.0004 -0.0000
6 0.0000 0.0000 0.0004 0.0000 -0.0000 -0.0004
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-107825-perm/dft-pbe0-107825.hess
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-107825-perm/dft-pbe0-107825.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 2.3613354D-01 0.0000000D+00 0.0000000D+00 1.3990530D+02
N 2 3.3538141D+00 0.0000000D+00 0.0000000D+00 1.4003070D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 4.79738D+00
2 1.12997D-05 -2.53302D-03
3 1.12996D-05 -2.00120D-09 -2.53302D-03
4 -1.51638D+01 -7.71773D-05 -7.71773D-05 4.79308D+01
5 5.74329D-06 8.00652D-03 6.32525D-09 1.12897D-04 -2.53075D-02
6 5.74390D-06 6.32491D-09 8.00652D-03 1.12896D-04 -1.99927D-08 -2.53075D-02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -27.12 -27.12 -0.00 -0.00 0.04 1180.39
1 0.00017 0.00000 0.00005 0.00001 0.08061 -0.02550
2 0.01801 0.01805 -0.05923 0.05467 -0.00001 -0.00000
3 0.01805 -0.01801 -0.05467 -0.05923 0.00000 -0.00000
4 0.00017 0.00000 0.00005 0.00001 0.08061 0.25479
5 -0.17995 -0.18037 -0.05923 0.05467 0.00041 0.00000
6 -0.18037 0.17995 -0.05467 -0.05923 0.00042 0.00000
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:1.1755D-38
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 4.79738D+00
2 1.51358D-21 0.00000D+00
3 1.51358D-21 0.00000D+00 0.00000D+00
4 -1.51638D+01 0.00000D+00 -9.56845D-21 4.79308D+01
5 -1.67448D-20 -1.22476D-18 1.16802D-24 4.53668D-20 0.00000D+00
6 -1.67448D-20 -1.16802D-24 1.22476D-18 5.29280D-20 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.51978997 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 123.725271741197 0.000000000000
0.000000000000 0.000000000000 123.725271741197
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.486563 cm-1 ( 0.700040 K)
C= 0.486563 cm-1 ( 0.700040 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 1.687 kcal/mol ( 0.002688 au)
Thermal correction to Energy = 3.179 kcal/mol ( 0.005065 au)
Thermal correction to Enthalpy = 3.771 kcal/mol ( 0.006009 au)
Total Entropy = 55.042 cal/mol-K
- Translational = 40.985 cal/mol-K (mol. weight = 153.9084)
- Rotational = 14.012 cal/mol-K (symmetry # = 1)
- Vibrational = 0.045 cal/mol-K
Cv (constant volume heat capacity) = 5.184 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 0.218 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 1180.39
1 0.00000 0.00000 0.00000 0.00000 0.08061 -0.02550
2 0.00000 0.05978 0.05978 0.00000 0.00000 0.00000
3 0.05978 0.00000 0.00000 0.05978 0.00000 0.00000
4 0.00000 0.00000 0.00000 0.00000 0.08061 0.25479
5 0.00000 0.18896 -0.18896 0.00000 0.00000 0.00000
6 -0.18896 0.00000 0.00000 0.18896 0.00000 0.00000
vib:animation F
Task times cpu: 190.3s wall: 213.4s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ce Def2-TZVP 27 116 10s7p5d4f1g
N 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 30.000 2.223
2 7.000 2.126
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.23613354 0.00000000 0.00000000 2.223
2 3.35381410 0.00000000 0.00000000 2.126
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 92, 0 ) 0
2 ( 92, 0 ) 0
number of -cosmo- surface points = 184
molecular surface = 85.039 angstrom**2
molecular volume = 61.707 angstrom**3
G(cav/disp) = 1.285 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 36
Alpha electrons : 18
Beta electrons : 18
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ce 1.85 123 11.0 590
N 0.65 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
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 7.000 2.126
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.23613354 0.00000000 0.00000000 2.223
2 3.35381410 0.00000000 0.00000000 2.126
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 92, 0 ) 0
2 ( 92, 0 ) 0
number of -cosmo- surface points = 184
molecular surface = 85.039 angstrom**2
molecular volume = 61.707 angstrom**3
G(cav/disp) = 1.285 kcal/mol
...... end of -cosmo- initialization ......
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
5.60D-08 1.43D-06 8.05D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Ce1N1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
COSMO gas phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -529.4471870616 3.53D-05 7.06D-06 826.5
COSMO solvation phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -529.6038131357 3.00D-01 1.20D-01 827.8
2 -529.6123736482 2.62D-01 4.88D-02 832.5
3 -529.6181195357 4.08D-02 1.36D-02 838.2
4 -529.6183261076 8.98D-03 3.34D-03 845.2
5 -529.6183353662 2.18D-03 8.03D-04 854.8
6 -529.6183355036 5.23D-04 1.93D-04 861.5
7 -529.6183353355 1.34D-04 4.79D-05 866.9
Total DFT energy = -529.618335335511
One electron energy = -1002.747983200331
Coulomb energy = 442.345437448366
Exchange-Corr. energy = -27.921808317578
Nuclear repulsion energy = 67.357766901962
COSMO energy = -8.651748167929
Numeric. integr. density = 36.000007588357
Total iterative time = 41.8s
COSMO solvation results
-----------------------
gas phase energy = -529.447187061567
sol phase energy = -529.618335335511
(electrostatic) solvation energy = 0.171148273944 ( 107.40 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.431461D+01
MO Center= 1.8D+00, 1.4D-14, -1.1D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.558985 2 N s 118 0.459501 2 N s
Vector 2 Occ=2.000000D+00 E=-1.120788D+01
MO Center= 1.3D-01, -3.9D-10, -3.9D-10, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.080402 1 Ce s 4 1.014402 1 Ce s
3 -0.582439 1 Ce s 2 0.208095 1 Ce s
6 -0.204133 1 Ce s
Vector 3 Occ=2.000000D+00 E=-8.152444D+00
MO Center= 1.3D-01, 4.6D-10, 4.6D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.454788 1 Ce py 16 0.454846 1 Ce pz
12 0.225981 1 Ce py 13 0.226010 1 Ce pz
Vector 4 Occ=2.000000D+00 E=-8.152444D+00
MO Center= 1.3D-01, -7.6D-12, -8.0D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.454846 1 Ce py 16 -0.454788 1 Ce pz
12 0.226010 1 Ce py 13 -0.225981 1 Ce pz
Vector 5 Occ=2.000000D+00 E=-8.110391D+00
MO Center= 1.2D-01, -1.1D-11, -1.1D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.641091 1 Ce px 11 0.318920 1 Ce px
Vector 6 Occ=2.000000D+00 E=-4.311941D+00
MO Center= 1.3D-01, -3.5D-13, -4.0D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.981317 1 Ce dyz 42 0.680921 1 Ce dyz
48 0.247515 1 Ce dyz
Vector 7 Occ=2.000000D+00 E=-4.311937D+00
MO Center= 1.3D-01, 1.5D-11, 1.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.490660 1 Ce dyy 37 -0.490660 1 Ce dzz
41 0.340462 1 Ce dyy 43 -0.340462 1 Ce dzz
Vector 8 Occ=2.000000D+00 E=-4.289696D+00
MO Center= 1.2D-01, 1.6D-11, 1.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692825 1 Ce dxy 34 0.692941 1 Ce dxz
39 0.481932 1 Ce dxy 40 0.482013 1 Ce dxz
45 0.175365 1 Ce dxy 46 0.175395 1 Ce dxz
Vector 9 Occ=2.000000D+00 E=-4.289696D+00
MO Center= 1.2D-01, -4.1D-12, -3.8D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.692941 1 Ce dxy 34 -0.692825 1 Ce dxz
39 0.482013 1 Ce dxy 40 -0.481932 1 Ce dxz
45 0.175395 1 Ce dxy 46 -0.175365 1 Ce dxz
Vector 10 Occ=2.000000D+00 E=-4.281140D+00
MO Center= 1.2D-01, -3.3D-12, -3.1D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.565385 1 Ce dxx 38 0.392714 1 Ce dxx
35 -0.282988 1 Ce dyy 37 -0.282988 1 Ce dzz
41 -0.196191 1 Ce dyy 43 -0.196191 1 Ce dzz
Vector 11 Occ=2.000000D+00 E=-1.603154D+00
MO Center= 1.6D-01, 1.7D-10, 1.7D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.747578 1 Ce s 4 -0.550478 1 Ce s
8 -0.341845 1 Ce s 3 0.282445 1 Ce s
47 -0.197539 1 Ce dyy 49 -0.197539 1 Ce dzz
44 -0.186833 1 Ce dxx 50 -0.154051 1 Ce dxx
Vector 12 Occ=2.000000D+00 E=-1.003874D+00
MO Center= 5.1D-01, 3.4D-11, 3.4D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.426075 1 Ce px 20 0.391273 1 Ce px
14 0.324896 1 Ce px 122 0.257072 2 N s
126 0.165462 2 N s
Vector 13 Occ=2.000000D+00 E=-8.795665D-01
MO Center= 1.3D-01, -2.4D-10, -2.4D-10, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.419537 1 Ce py 25 0.419620 1 Ce pz
21 0.349831 1 Ce py 22 0.349900 1 Ce pz
15 0.283146 1 Ce py 16 0.283203 1 Ce pz
Vector 14 Occ=2.000000D+00 E=-8.795665D-01
MO Center= 1.3D-01, -1.3D-11, -1.5D-11, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.419620 1 Ce py 25 -0.419537 1 Ce pz
21 0.349900 1 Ce py 22 -0.349831 1 Ce pz
15 0.283203 1 Ce py 16 -0.283146 1 Ce pz
Vector 15 Occ=2.000000D+00 E=-5.520512D-01
MO Center= 1.3D+00, -9.6D-11, -9.6D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.488935 2 N s 126 0.415566 2 N s
23 -0.363323 1 Ce px 20 -0.261627 1 Ce px
14 -0.210196 1 Ce px 118 -0.165503 2 N s
Vector 16 Occ=2.000000D+00 E=-2.939658D-01
MO Center= 1.3D+00, 2.1D-10, 2.1D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.361727 1 Ce dxy 52 0.361825 1 Ce dxz
63 0.257718 1 Ce fxxy 64 0.257788 1 Ce fxxz
124 0.235779 2 N py 125 0.235843 2 N pz
128 0.215654 2 N py 129 0.215712 2 N pz
83 0.188660 1 Ce fxxy 84 0.188712 1 Ce fxxz
Vector 17 Occ=2.000000D+00 E=-2.939658D-01
MO Center= 1.3D+00, 2.3D-11, 2.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.361825 1 Ce dxy 52 -0.361727 1 Ce dxz
63 0.257788 1 Ce fxxy 64 -0.257718 1 Ce fxxz
124 0.235843 2 N py 125 -0.235779 2 N pz
128 0.215712 2 N py 129 -0.215654 2 N pz
83 0.188712 1 Ce fxxy 84 -0.188660 1 Ce fxxz
Vector 18 Occ=2.000000D+00 E=-2.577008D-01
MO Center= 1.1D+00, -5.1D-10, -5.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.380819 1 Ce fxyy 67 -0.380819 1 Ce fxzz
50 0.371211 1 Ce dxx 123 -0.309599 2 N px
127 -0.272680 2 N px 62 0.259966 1 Ce fxxx
75 -0.260865 1 Ce fxyy 77 -0.260865 1 Ce fxzz
130 -0.239514 2 N s 53 -0.223949 1 Ce dyy
Vector 19 Occ=0.000000D+00 E=-7.073120D-02
MO Center= 1.2D-01, 7.5D-11, 7.5D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.904525 1 Ce fyyz 70 0.904799 1 Ce fyzz
79 0.619455 1 Ce fyyz 80 0.619642 1 Ce fyzz
89 0.512915 1 Ce fyyz 90 0.513069 1 Ce fyzz
68 -0.300806 1 Ce fyyy 71 -0.300716 1 Ce fzzz
99 0.243734 1 Ce fyyz 100 0.243807 1 Ce fyzz
Vector 20 Occ=0.000000D+00 E=-7.073120D-02
MO Center= 1.2D-01, 1.3D-10, 1.3D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.904799 1 Ce fyyz 70 -0.904525 1 Ce fyzz
79 0.619642 1 Ce fyyz 80 -0.619455 1 Ce fyzz
89 0.513069 1 Ce fyyz 90 -0.512915 1 Ce fyzz
68 0.300716 1 Ce fyyy 71 -0.300806 1 Ce fzzz
99 0.243807 1 Ce fyyz 100 -0.243734 1 Ce fyzz
Vector 21 Occ=0.000000D+00 E=-6.109605D-02
MO Center= 4.7D-02, -5.0D-10, -5.0D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.032161 1 Ce fxyz 76 1.394909 1 Ce fxyz
86 1.167427 1 Ce fxyz 96 0.596047 1 Ce fxyz
54 -0.237480 1 Ce dyz
Vector 22 Occ=0.000000D+00 E=-6.106761D-02
MO Center= 4.9D-02, 1.1D-10, 1.1D-10, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.017541 1 Ce fxyy 67 -1.017541 1 Ce fxzz
75 0.698303 1 Ce fxyy 77 -0.698303 1 Ce fxzz
85 0.584472 1 Ce fxyy 87 -0.584472 1 Ce fxzz
95 0.297264 1 Ce fxyy 97 -0.297264 1 Ce fxzz
Vector 23 Occ=0.000000D+00 E=-5.966513D-02
MO Center= -5.2D-02, 1.0D-09, 1.0D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.654321 1 Ce fxyy 67 0.654321 1 Ce fxzz
75 0.441355 1 Ce fxyy 77 0.441355 1 Ce fxzz
62 -0.436152 1 Ce fxxx 85 0.354082 1 Ce fxyy
87 0.354082 1 Ce fxzz 50 0.345124 1 Ce dxx
72 -0.299253 1 Ce fxxx 82 -0.267157 1 Ce fxxx
Vector 24 Occ=0.000000D+00 E=-5.527942D-02
MO Center= -2.9D-02, 6.5D-10, 6.6D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.829340 1 Ce fxxy 64 0.829537 1 Ce fxxz
73 0.565964 1 Ce fxxy 74 0.566099 1 Ce fxxz
83 0.482829 1 Ce fxxy 84 0.482944 1 Ce fxxz
51 -0.333216 1 Ce dxy 52 -0.333296 1 Ce dxz
57 -0.231447 1 Ce dxy 58 -0.231503 1 Ce dxz
Vector 25 Occ=0.000000D+00 E=-5.527942D-02
MO Center= -2.9D-02, 1.0D-10, 1.2D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.829537 1 Ce fxxy 64 -0.829340 1 Ce fxxz
73 0.566099 1 Ce fxxy 74 -0.565964 1 Ce fxxz
83 0.482944 1 Ce fxxy 84 -0.482829 1 Ce fxxz
51 -0.333296 1 Ce dxy 52 0.333216 1 Ce dxz
57 -0.231503 1 Ce dxy 58 0.231447 1 Ce dxz
Vector 26 Occ=0.000000D+00 E=-2.527468D-02
MO Center= -4.0D-01, -1.4D-10, -1.4D-10, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.934383 1 Ce s 9 -0.411927 1 Ce s
26 -0.407713 1 Ce px 131 -0.219143 2 N px
130 0.200931 2 N s 5 0.196878 1 Ce s
126 -0.153923 2 N s
Vector 27 Occ=0.000000D+00 E=-9.337166D-03
MO Center= 2.0D-01, -6.2D-11, -6.6D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.088687 1 Ce dyz 60 0.896266 1 Ce dyz
66 0.390007 1 Ce fxyz 36 -0.298743 1 Ce dyz
76 0.275964 1 Ce fxyz 48 0.204455 1 Ce dyz
86 0.191858 1 Ce fxyz 42 -0.186815 1 Ce dyz
Vector 28 Occ=0.000000D+00 E=-8.301732D-03
MO Center= 2.0D-01, -1.9D-10, -1.9D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.546494 1 Ce dyy 55 -0.546494 1 Ce dzz
59 0.446242 1 Ce dyy 61 -0.446242 1 Ce dzz
65 0.188526 1 Ce fxyy 67 -0.188526 1 Ce fxzz
Vector 29 Occ=0.000000D+00 E= 3.200856D-02
MO Center= 6.2D-02, -1.8D-09, -1.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.093440 1 Ce py 28 1.093755 1 Ce pz
30 -0.751977 1 Ce py 31 -0.752194 1 Ce pz
98 -0.488977 1 Ce fyyy 99 -0.491111 1 Ce fyyz
100 -0.490969 1 Ce fyzz 101 -0.489118 1 Ce fzzz
93 -0.484667 1 Ce fxxy 94 -0.484807 1 Ce fxxz
Vector 30 Occ=0.000000D+00 E= 3.200856D-02
MO Center= 6.2D-02, -6.4D-11, -7.5D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.093755 1 Ce py 28 -1.093440 1 Ce pz
30 -0.752194 1 Ce py 31 0.751977 1 Ce pz
98 -0.489118 1 Ce fyyy 99 0.490969 1 Ce fyyz
100 -0.491111 1 Ce fyzz 101 0.488977 1 Ce fzzz
93 -0.484807 1 Ce fxxy 94 0.484667 1 Ce fxxz
Vector 31 Occ=0.000000D+00 E= 3.963881D-02
MO Center= 1.9D+00, 2.2D-09, 2.2D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.405859 1 Ce s 130 2.188876 2 N s
10 -2.036684 1 Ce s 56 -1.533925 1 Ce dxx
26 -1.495537 1 Ce px 29 -1.322052 1 Ce px
59 -1.011302 1 Ce dyy 61 -1.011302 1 Ce dzz
131 -0.842311 2 N px 50 -0.600016 1 Ce dxx
Vector 32 Occ=0.000000D+00 E= 5.859588D-02
MO Center= -1.5D+00, -6.5D-10, -6.5D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.614894 1 Ce s 130 -2.686511 2 N s
10 -2.235055 1 Ce s 26 1.695038 1 Ce px
29 1.594933 1 Ce px 59 -1.137613 1 Ce dyy
61 -1.137613 1 Ce dzz 8 -0.648001 1 Ce s
56 -0.646402 1 Ce dxx 95 -0.596312 1 Ce fxyy
Vector 33 Occ=0.000000D+00 E= 1.107687D-01
MO Center= 1.9D+00, -6.9D-11, -6.8D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.940518 1 Ce px 9 4.685068 1 Ce s
130 -3.174303 2 N s 131 2.926288 2 N px
92 -1.956673 1 Ce fxxx 95 -1.778648 1 Ce fxyy
97 -1.778648 1 Ce fxzz 10 -1.730417 1 Ce s
23 -1.627003 1 Ce px 126 -0.661740 2 N s
Vector 34 Occ=0.000000D+00 E= 1.281528D-01
MO Center= 6.0D-01, -3.1D-11, -3.1D-11, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.973333 1 Ce dxy 58 0.973638 1 Ce dxz
132 -0.913909 2 N py 133 -0.914195 2 N pz
30 0.839189 1 Ce py 31 0.839452 1 Ce pz
51 0.658856 1 Ce dxy 52 0.659063 1 Ce dxz
27 -0.442219 1 Ce py 28 -0.442358 1 Ce pz
Vector 35 Occ=0.000000D+00 E= 1.281528D-01
MO Center= 6.0D-01, -6.8D-11, -6.8D-11, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.973638 1 Ce dxy 58 -0.973333 1 Ce dxz
132 -0.914195 2 N py 133 0.913909 2 N pz
30 0.839452 1 Ce py 31 -0.839189 1 Ce pz
51 0.659063 1 Ce dxy 52 -0.658856 1 Ce dxz
27 -0.442358 1 Ce py 28 0.442219 1 Ce pz
Vector 36 Occ=0.000000D+00 E= 1.535040D-01
MO Center= 1.6D+00, -7.2D-10, -7.2D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.480550 1 Ce py 28 2.481681 1 Ce pz
132 -1.149115 2 N py 133 -1.149639 2 N pz
93 -1.100304 1 Ce fxxy 94 -1.100805 1 Ce fxxz
98 -1.029486 1 Ce fyyy 99 -1.028520 1 Ce fyyz
100 -1.028051 1 Ce fyzz 101 -1.029956 1 Ce fzzz
Vector 37 Occ=0.000000D+00 E= 1.535040D-01
MO Center= 1.6D+00, -1.8D-11, -1.7D-11, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.481681 1 Ce py 28 -2.480550 1 Ce pz
132 -1.149639 2 N py 133 1.149115 2 N pz
93 -1.100805 1 Ce fxxy 94 1.100304 1 Ce fxxz
98 -1.029956 1 Ce fyyy 99 1.028051 1 Ce fyyz
100 -1.028520 1 Ce fyzz 101 1.029486 1 Ce fzzz
Vector 38 Occ=0.000000D+00 E= 2.018078D-01
MO Center= 1.2D+00, 4.6D-10, 4.6D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.120760 2 N s 26 -6.764675 1 Ce px
131 -2.963573 2 N px 56 -2.858153 1 Ce dxx
95 2.445693 1 Ce fxyy 97 2.445693 1 Ce fxzz
29 -2.259867 1 Ce px 92 2.132465 1 Ce fxxx
59 -2.067277 1 Ce dyy 61 -2.067277 1 Ce dzz
Vector 39 Occ=0.000000D+00 E= 2.253080D-01
MO Center= 1.9D-01, 2.8D-11, 3.2D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.729643 1 Ce s 59 -4.106643 1 Ce dyy
61 -4.106643 1 Ce dzz 56 -2.960158 1 Ce dxx
10 -2.372915 1 Ce s 130 -2.366322 2 N s
8 -1.177921 1 Ce s 29 1.157792 1 Ce px
127 0.882270 2 N px 53 -0.877472 1 Ce dyy
Vector 40 Occ=0.000000D+00 E= 2.503589D-01
MO Center= 3.2D-01, -4.2D-10, -4.2D-10, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.488071 1 Ce py 28 7.499487 1 Ce pz
93 -3.117179 1 Ce fxxy 94 -3.121931 1 Ce fxxz
98 -3.106624 1 Ce fyyy 99 -3.106604 1 Ce fyyz
100 -3.101875 1 Ce fyzz 101 -3.111360 1 Ce fzzz
24 -1.826252 1 Ce py 25 -1.829036 1 Ce pz
Vector 41 Occ=0.000000D+00 E= 2.503589D-01
MO Center= 3.2D-01, -4.4D-11, -4.7D-11, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.499487 1 Ce py 28 -7.488071 1 Ce pz
93 -3.121931 1 Ce fxxy 94 3.117179 1 Ce fxxz
98 -3.111360 1 Ce fyyy 99 3.101875 1 Ce fyyz
100 -3.106604 1 Ce fyzz 101 3.106624 1 Ce fzzz
24 -1.829036 1 Ce py 25 1.826252 1 Ce pz
Vector 42 Occ=0.000000D+00 E= 2.797214D-01
MO Center= -3.4D-01, -1.1D-10, -1.1D-10, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.502592 1 Ce s 26 8.268421 1 Ce px
92 -4.061537 1 Ce fxxx 130 -3.908953 2 N s
95 -3.508477 1 Ce fxyy 97 -3.508477 1 Ce fxzz
126 3.492535 2 N s 56 -3.065168 1 Ce dxx
23 -2.890365 1 Ce px 131 2.496138 2 N px
Vector 43 Occ=0.000000D+00 E= 3.757050D-01
MO Center= 1.4D-01, 2.9D-11, 2.9D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.133921 1 Ce dyz 113 -1.031040 1 Ce gyyyz
115 -1.031040 1 Ce gyzzz 106 -0.998355 1 Ce gxxyz
48 -0.634239 1 Ce dyz 42 0.306622 1 Ce dyz
54 -0.299855 1 Ce dyz 36 0.257068 1 Ce dyz
Vector 44 Occ=0.000000D+00 E= 3.774222D-01
MO Center= 1.4D-01, 5.0D-11, 5.1D-11, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.067658 1 Ce dyy 61 -1.067658 1 Ce dzz
112 -0.515041 1 Ce gyyyy 116 0.515041 1 Ce gzzzz
105 -0.497942 1 Ce gxxyy 107 0.497942 1 Ce gxxzz
47 -0.316870 1 Ce dyy 49 0.316870 1 Ce dzz
41 0.153122 1 Ce dyy 43 -0.153122 1 Ce dzz
Vector 45 Occ=0.000000D+00 E= 4.342004D-01
MO Center= 6.5D-01, 6.1D-09, 6.1D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 25.787016 1 Ce px 130 -13.057207 2 N s
95 -8.855049 1 Ce fxyy 97 -8.855049 1 Ce fxzz
92 -8.525991 1 Ce fxxx 23 -7.768773 1 Ce px
56 6.152645 1 Ce dxx 126 -4.866785 2 N s
131 4.576881 2 N px 9 4.206387 1 Ce s
Vector 46 Occ=0.000000D+00 E= 4.414701D-01
MO Center= 9.2D-02, -5.4D-09, -5.4D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.274697 1 Ce dxy 58 2.275094 1 Ce dxz
27 1.074045 1 Ce py 28 1.074233 1 Ce pz
132 -0.891620 2 N py 133 -0.891776 2 N pz
108 -0.781915 1 Ce gxyyy 109 -0.781293 1 Ce gxyyz
110 -0.781157 1 Ce gxyzz 111 -0.782051 1 Ce gxzzz
Vector 47 Occ=0.000000D+00 E= 4.414701D-01
MO Center= 9.2D-02, 5.2D-11, 4.9D-11, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.275094 1 Ce dxy 58 -2.274697 1 Ce dxz
27 1.074233 1 Ce py 28 -1.074045 1 Ce pz
132 -0.891776 2 N py 133 0.891620 2 N pz
108 -0.782051 1 Ce gxyyy 109 0.781157 1 Ce gxyyz
110 -0.781293 1 Ce gxyzz 111 0.781915 1 Ce gxzzz
Vector 48 Occ=0.000000D+00 E= 5.466809D-01
MO Center= 4.7D-01, -1.7D-10, -1.7D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.661607 1 Ce px 92 -4.505542 1 Ce fxxx
9 -3.393870 1 Ce s 95 -3.227196 1 Ce fxyy
97 -3.227196 1 Ce fxzz 130 -2.556330 2 N s
59 2.206687 1 Ce dyy 61 2.206687 1 Ce dzz
23 -1.324392 1 Ce px 50 1.173134 1 Ce dxx
Vector 49 Occ=0.000000D+00 E= 5.779931D-01
MO Center= 2.1D-01, 3.8D-11, 3.8D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.760001 1 Ce fxyz 66 -0.953205 1 Ce fxyz
86 -0.536332 1 Ce fxyz 76 -0.459628 1 Ce fxyz
144 0.188166 2 N dyz
Vector 50 Occ=0.000000D+00 E= 5.788623D-01
MO Center= 2.1D-01, 4.0D-12, 3.4D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.878942 1 Ce fxyy 97 -1.878942 1 Ce fxzz
65 -0.476325 1 Ce fxyy 67 0.476325 1 Ce fxzz
85 -0.267083 1 Ce fxyy 87 0.267083 1 Ce fxzz
75 -0.229740 1 Ce fxyy 77 0.229740 1 Ce fxzz
Vector 51 Occ=0.000000D+00 E= 6.034464D-01
MO Center= 1.2D-01, 2.6D-11, 2.7D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.727066 1 Ce fyyz 100 -1.732347 1 Ce fyzz
98 0.550088 1 Ce fyyy 101 -0.548411 1 Ce fzzz
69 -0.407174 1 Ce fyyz 70 0.408419 1 Ce fyzz
89 -0.214784 1 Ce fyyz 90 0.215441 1 Ce fyzz
79 -0.192187 1 Ce fyyz 80 0.192775 1 Ce fyzz
Vector 52 Occ=0.000000D+00 E= 6.034464D-01
MO Center= 1.2D-01, 3.1D-11, 3.2D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.732347 1 Ce fyyz 100 1.727066 1 Ce fyzz
98 -0.548411 1 Ce fyyy 101 -0.550088 1 Ce fzzz
69 -0.408419 1 Ce fyyz 70 -0.407174 1 Ce fyzz
89 -0.215441 1 Ce fyyz 90 -0.214784 1 Ce fyzz
79 -0.192775 1 Ce fyyz 80 -0.192187 1 Ce fyzz
Vector 53 Occ=0.000000D+00 E= 6.960256D-01
MO Center= 6.1D-01, 2.3D-09, 2.3D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.330231 1 Ce s 56 -5.561502 1 Ce dxx
126 3.701192 2 N s 130 3.657224 2 N s
127 -3.424016 2 N px 59 -2.970962 1 Ce dyy
61 -2.970962 1 Ce dzz 26 -2.726106 1 Ce px
92 -2.611768 1 Ce fxxx 50 -1.721524 1 Ce dxx
Vector 54 Occ=0.000000D+00 E= 7.329849D-01
MO Center= 2.6D-01, -2.2D-09, -2.2D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.642084 1 Ce fxxy 94 3.645374 1 Ce fxxz
27 -1.593214 1 Ce py 28 -1.594653 1 Ce pz
128 -1.126618 2 N py 129 -1.127636 2 N pz
57 0.927579 1 Ce dxy 58 0.928417 1 Ce dxz
99 0.568650 1 Ce fyyz 100 0.568137 1 Ce fyzz
Vector 55 Occ=0.000000D+00 E= 7.329849D-01
MO Center= 2.6D-01, -1.1D-12, 2.4D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.645374 1 Ce fxxy 94 -3.642084 1 Ce fxxz
27 -1.594653 1 Ce py 28 1.593214 1 Ce pz
128 -1.127636 2 N py 129 1.126618 2 N pz
57 0.928417 1 Ce dxy 58 -0.927579 1 Ce dxz
99 -0.568137 1 Ce fyyz 100 0.568650 1 Ce fyzz
Vector 56 Occ=0.000000D+00 E= 7.393093D-01
MO Center= 1.2D+00, 8.8D-10, 8.8D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.122032 2 N s 9 9.155788 1 Ce s
130 -4.841233 2 N s 122 -3.612010 2 N s
56 -3.099202 1 Ce dxx 59 -2.389677 1 Ce dyy
61 -2.389677 1 Ce dzz 140 -1.930343 2 N dxx
143 -1.847074 2 N dyy 145 -1.847074 2 N dzz
Vector 57 Occ=0.000000D+00 E= 7.533712D-01
MO Center= 4.4D-01, -9.2D-10, -9.2D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 11.429669 1 Ce py 28 11.465464 1 Ce pz
98 -6.171796 1 Ce fyyy 99 -6.185792 1 Ce fyyz
100 -6.166480 1 Ce fyzz 101 -6.191125 1 Ce fzzz
93 -5.527324 1 Ce fxxy 94 -5.544634 1 Ce fxxz
24 -1.335711 1 Ce py 25 -1.339894 1 Ce pz
Vector 58 Occ=0.000000D+00 E= 7.533712D-01
MO Center= 4.4D-01, -4.1D-12, 9.5D-13, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 11.465464 1 Ce py 28 -11.429669 1 Ce pz
98 -6.191125 1 Ce fyyy 99 6.166480 1 Ce fyyz
100 -6.185792 1 Ce fyzz 101 6.171796 1 Ce fzzz
93 -5.544634 1 Ce fxxy 94 5.527324 1 Ce fxxz
24 -1.339894 1 Ce py 25 1.335711 1 Ce pz
Vector 59 Occ=0.000000D+00 E= 8.305114D-01
MO Center= 1.4D+00, -1.9D-10, -1.9D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.279241 1 Ce py 28 5.298287 1 Ce pz
98 -2.707810 1 Ce fyyy 99 -2.718475 1 Ce fyyz
100 -2.708703 1 Ce fyzz 101 -2.717579 1 Ce fzzz
93 -2.258823 1 Ce fxxy 94 -2.266973 1 Ce fxxz
128 -1.413662 2 N py 129 -1.418762 2 N pz
Vector 60 Occ=0.000000D+00 E= 8.305114D-01
MO Center= 1.4D+00, -9.0D-12, -9.5D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.298287 1 Ce py 28 -5.279241 1 Ce pz
98 -2.717579 1 Ce fyyy 99 2.708703 1 Ce fyyz
100 -2.718475 1 Ce fyzz 101 2.707810 1 Ce fzzz
93 -2.266973 1 Ce fxxy 94 2.258823 1 Ce fxxz
128 -1.418762 2 N py 129 1.413662 2 N pz
Vector 61 Occ=0.000000D+00 E= 8.362292D-01
MO Center= 1.1D+00, -6.0D-11, -6.2D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.640510 1 Ce px 126 6.825512 2 N s
95 -6.729041 1 Ce fxyy 97 -6.729041 1 Ce fxzz
92 -5.954913 1 Ce fxxx 23 -4.737643 1 Ce px
127 -3.662024 2 N px 130 -2.627854 2 N s
9 1.893018 1 Ce s 131 1.659725 2 N px
Vector 62 Occ=0.000000D+00 E= 9.834739D-01
MO Center= 5.4D-01, -3.3D-10, -3.3D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 40.969976 1 Ce px 95 -17.240160 1 Ce fxyy
97 -17.240160 1 Ce fxzz 92 -15.326605 1 Ce fxxx
130 -12.163460 2 N s 126 -9.465027 2 N s
23 -9.088487 1 Ce px 56 6.251084 1 Ce dxx
9 4.638303 1 Ce s 131 3.846553 2 N px
Vector 63 Occ=0.000000D+00 E= 1.104929D+00
MO Center= 9.8D-01, -4.0D-12, -3.7D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.384887 1 Ce gxxyz 96 -1.534723 1 Ce fxyz
144 1.341561 2 N dyz 54 -0.512026 1 Ce dyz
60 -0.283072 1 Ce dyz 113 -0.166297 1 Ce gyyyz
115 -0.166297 1 Ce gyzzz
Vector 64 Occ=0.000000D+00 E= 1.105251D+00
MO Center= 9.8D-01, 2.7D-12, 2.3D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.690838 1 Ce gxxyy 107 -1.690838 1 Ce gxxzz
95 -0.769094 1 Ce fxyy 97 0.769094 1 Ce fxzz
143 0.671164 2 N dyy 145 -0.671164 2 N dzz
53 -0.256585 1 Ce dyy 55 0.256585 1 Ce dzz
Vector 65 Occ=0.000000D+00 E= 1.107100D+00
MO Center= -1.4D-01, 1.2D-11, 1.2D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.152714 2 N s 92 -3.388933 1 Ce fxxx
56 -2.593942 1 Ce dxx 127 -1.934369 2 N px
105 -1.902678 1 Ce gxxyy 107 -1.902678 1 Ce gxxzz
23 1.706228 1 Ce px 50 -1.602711 1 Ce dxx
26 -1.528667 1 Ce px 130 1.490870 2 N s
Vector 66 Occ=0.000000D+00 E= 1.349514D+00
MO Center= 1.3D-01, -1.3D-11, -1.4D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.914616 1 Ce gxyyz 110 3.923496 1 Ce gxyzz
111 -1.622835 1 Ce gxzzz 108 -1.295561 1 Ce gxyyy
Vector 67 Occ=0.000000D+00 E= 1.349514D+00
MO Center= 1.3D-01, -1.0D-11, -1.0D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.914616 1 Ce gxyzz 109 -3.923496 1 Ce gxyyz
108 -1.622835 1 Ce gxyyy 111 1.295561 1 Ce gxzzz
Vector 68 Occ=0.000000D+00 E= 1.353065D+00
MO Center= 1.2D-01, -4.0D-11, -4.0D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.958040 1 Ce gyyyz 115 -2.958040 1 Ce gyzzz
Vector 69 Occ=0.000000D+00 E= 1.353141D+00
MO Center= 1.2D-01, -3.9D-11, -4.0D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.371419 1 Ce gyyzz 112 -0.772308 1 Ce gyyyy
116 -0.772308 1 Ce gzzzz 8 -0.330014 1 Ce s
7 -0.172136 1 Ce s 50 0.156624 1 Ce dxx
Vector 70 Occ=0.000000D+00 E= 1.395980D+00
MO Center= 1.2D-01, -1.0D-11, -1.1D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 6.493640 1 Ce dyz 113 -5.615702 1 Ce gyyyz
115 -5.615702 1 Ce gyzzz 106 -4.338777 1 Ce gxxyz
60 1.370655 1 Ce dyz 48 -0.983706 1 Ce dyz
36 -0.571094 1 Ce dyz 42 0.180965 1 Ce dyz
Vector 71 Occ=0.000000D+00 E= 1.396986D+00
MO Center= 1.2D-01, -3.0D-11, -3.0D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.245700 1 Ce dyy 55 -3.245700 1 Ce dzz
112 -2.807188 1 Ce gyyyy 116 2.807188 1 Ce gzzzz
105 -2.171399 1 Ce gxxyy 107 2.171399 1 Ce gxxzz
59 0.685400 1 Ce dyy 61 -0.685400 1 Ce dzz
47 -0.491354 1 Ce dyy 49 0.491354 1 Ce dzz
Vector 72 Occ=0.000000D+00 E= 1.442500D+00
MO Center= 7.8D-01, 1.3D-11, 1.3D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.212981 1 Ce gxyyy 111 2.213701 1 Ce gxzzz
109 2.201833 1 Ce gxyyz 110 2.201117 1 Ce gxyzz
93 1.133199 1 Ce fxxy 94 1.133568 1 Ce fxxz
141 0.929845 2 N dxy 142 0.930148 2 N dxz
51 -0.813205 1 Ce dxy 52 -0.813469 1 Ce dxz
Vector 73 Occ=0.000000D+00 E= 1.442500D+00
MO Center= 7.8D-01, -9.4D-13, -1.6D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.213701 1 Ce gxyyy 111 -2.212981 1 Ce gxzzz
109 -2.201117 1 Ce gxyyz 110 2.201833 1 Ce gxyzz
93 1.133568 1 Ce fxxy 94 -1.133199 1 Ce fxxz
141 0.930148 2 N dxy 142 -0.929845 2 N dxz
51 -0.813469 1 Ce dxy 52 0.813205 1 Ce dxz
Vector 74 Occ=0.000000D+00 E= 1.455479D+00
MO Center= 3.1D-01, -3.5D-11, -3.5D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.465233 1 Ce dxy 52 4.465277 1 Ce dxz
108 -3.849631 1 Ce gxyyy 109 -3.840694 1 Ce gxyyz
110 -3.840656 1 Ce gxyzz 111 -3.849669 1 Ce gxzzz
103 -3.256510 1 Ce gxxxy 104 -3.256542 1 Ce gxxxz
57 1.484043 1 Ce dxy 58 1.484058 1 Ce dxz
Vector 75 Occ=0.000000D+00 E= 1.455479D+00
MO Center= 3.1D-01, -4.3D-11, -4.3D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.465277 1 Ce dxy 52 -4.465233 1 Ce dxz
108 -3.849669 1 Ce gxyyy 109 3.840656 1 Ce gxyyz
110 -3.840694 1 Ce gxyzz 111 3.849631 1 Ce gxzzz
103 -3.256542 1 Ce gxxxy 104 3.256510 1 Ce gxxxz
57 1.484058 1 Ce dxy 58 -1.484043 1 Ce dxz
Vector 76 Occ=0.000000D+00 E= 1.531190D+00
MO Center= 3.2D-01, -2.4D-11, -2.4D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.725075 2 N s 105 -3.862854 1 Ce gxxyy
107 -3.862854 1 Ce gxxzz 26 -3.056157 1 Ce px
9 3.013693 1 Ce s 114 2.981909 1 Ce gyyzz
53 -2.128776 1 Ce dyy 55 -2.128776 1 Ce dzz
23 -2.064058 1 Ce px 50 1.977532 1 Ce dxx
Vector 77 Occ=0.000000D+00 E= 1.610059D+00
MO Center= 7.6D-01, -1.3D-11, -1.3D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 7.597068 1 Ce gxxyz 144 -1.611774 2 N dyz
96 1.486104 1 Ce fxyz 54 -0.977880 1 Ce dyz
113 -0.186387 1 Ce gyyyz 115 -0.186387 1 Ce gyzzz
48 0.171900 1 Ce dyz
Vector 78 Occ=0.000000D+00 E= 1.610304D+00
MO Center= 7.6D-01, -8.9D-12, -9.0D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.797964 1 Ce gxxyy 107 -3.797964 1 Ce gxxzz
143 -0.805520 2 N dyy 145 0.805520 2 N dzz
95 0.742528 1 Ce fxyy 97 -0.742528 1 Ce fxzz
53 -0.486706 1 Ce dyy 55 0.486706 1 Ce dzz
Vector 79 Occ=0.000000D+00 E= 1.748691D+00
MO Center= 7.5D-01, 1.4D-10, 1.5D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.772307 2 N s 26 -6.286563 1 Ce px
127 -6.042994 2 N px 56 -4.986737 1 Ce dxx
9 4.348179 1 Ce s 102 -3.935965 1 Ce gxxxx
92 -3.275462 1 Ce fxxx 23 -2.767289 1 Ce px
50 -2.415552 1 Ce dxx 53 -2.335490 1 Ce dyy
Vector 80 Occ=0.000000D+00 E= 1.838797D+00
MO Center= 1.2D-01, 5.5D-10, 5.5D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.085610 1 Ce py 28 10.093744 1 Ce pz
93 -7.926461 1 Ce fxxy 94 -7.932854 1 Ce fxxz
24 6.274513 1 Ce py 25 6.279573 1 Ce pz
98 -6.246003 1 Ce fyyy 99 -6.252322 1 Ce fyyz
100 -6.247284 1 Ce fyzz 101 -6.251040 1 Ce fzzz
Vector 81 Occ=0.000000D+00 E= 1.838797D+00
MO Center= 1.2D-01, 3.7D-12, 3.0D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.093743 1 Ce py 28 -10.085610 1 Ce pz
93 -7.932854 1 Ce fxxy 94 7.926461 1 Ce fxxz
24 6.279573 1 Ce py 25 -6.274513 1 Ce pz
98 -6.251040 1 Ce fyyy 99 6.247284 1 Ce fyyz
100 -6.252322 1 Ce fyzz 101 6.246003 1 Ce fzzz
Vector 82 Occ=0.000000D+00 E= 1.908123D+00
MO Center= 3.6D-01, -2.9D-10, -2.9D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.486691 1 Ce py 28 5.487743 1 Ce pz
103 4.263921 1 Ce gxxxy 104 4.264739 1 Ce gxxxz
24 3.827577 1 Ce py 25 3.828311 1 Ce pz
98 -3.773584 1 Ce fyyy 99 -3.777309 1 Ce fyyz
100 -3.776585 1 Ce fyzz 101 -3.774307 1 Ce fzzz
Vector 83 Occ=0.000000D+00 E= 1.908123D+00
MO Center= 3.6D-01, -3.2D-11, -3.2D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.487743 1 Ce py 28 -5.486691 1 Ce pz
103 4.264739 1 Ce gxxxy 104 -4.263921 1 Ce gxxxz
24 3.828311 1 Ce py 25 -3.827577 1 Ce pz
98 -3.774307 1 Ce fyyy 99 3.776585 1 Ce fyyz
100 -3.777309 1 Ce fyzz 101 3.773584 1 Ce fzzz
Vector 84 Occ=0.000000D+00 E= 1.998159D+00
MO Center= 9.9D-01, -1.6D-10, -1.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 20.271375 1 Ce px 95 -11.987131 1 Ce fxyy
97 -11.987131 1 Ce fxzz 92 -8.387913 1 Ce fxxx
130 -6.054931 2 N s 126 5.288388 2 N s
82 -5.150036 1 Ce fxxx 85 -4.046028 1 Ce fxyy
87 -4.046028 1 Ce fxzz 23 3.865021 1 Ce px
Vector 85 Occ=0.000000D+00 E= 2.025269D+00
MO Center= 1.3D-01, 3.9D-11, 3.9D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.170609 1 Ce fyyz 90 -2.170934 1 Ce fyzz
99 -1.055594 1 Ce fyyz 100 1.055752 1 Ce fyzz
69 -0.729241 1 Ce fyyz 70 0.729351 1 Ce fyzz
88 0.709576 1 Ce fyyy 91 -0.709470 1 Ce fzzz
79 -0.615523 1 Ce fyyz 80 0.615615 1 Ce fyzz
Vector 86 Occ=0.000000D+00 E= 2.025269D+00
MO Center= 1.3D-01, 3.1D-11, 3.2D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.170934 1 Ce fyyz 90 2.170609 1 Ce fyzz
99 -1.055752 1 Ce fyyz 100 -1.055594 1 Ce fyzz
69 -0.729351 1 Ce fyyz 70 -0.729241 1 Ce fyzz
88 -0.709470 1 Ce fyyy 91 -0.709576 1 Ce fzzz
79 -0.615615 1 Ce fyyz 80 -0.615523 1 Ce fyzz
Vector 87 Occ=0.000000D+00 E= 2.033406D+00
MO Center= 1.1D-01, -7.4D-11, -7.4D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 5.004248 1 Ce fxyz 96 -2.612135 1 Ce fxyz
66 -1.680913 1 Ce fxyz 76 -1.438122 1 Ce fxyz
106 -0.390586 1 Ce gxxyz 144 0.159999 2 N dyz
Vector 88 Occ=0.000000D+00 E= 2.033662D+00
MO Center= 1.1D-01, 5.9D-11, 5.9D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.502108 1 Ce fxyy 87 -2.502108 1 Ce fxzz
95 -1.306719 1 Ce fxyy 97 1.306719 1 Ce fxzz
65 -0.840403 1 Ce fxyy 67 0.840403 1 Ce fxzz
75 -0.718780 1 Ce fxyy 77 0.718780 1 Ce fxzz
105 -0.195158 1 Ce gxxyy 107 0.195158 1 Ce gxxzz
Vector 89 Occ=0.000000D+00 E= 2.049850D+00
MO Center= 4.7D-01, 5.1D-11, 5.1D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 30.213189 1 Ce px 92 -15.165128 1 Ce fxxx
95 -14.490031 1 Ce fxyy 97 -14.490031 1 Ce fxzz
126 -9.242848 2 N s 130 -5.721464 2 N s
82 -5.219881 1 Ce fxxx 85 -5.184463 1 Ce fxyy
87 -5.184463 1 Ce fxzz 50 4.456488 1 Ce dxx
Vector 90 Occ=0.000000D+00 E= 2.236856D+00
MO Center= 1.6D+00, 1.5D-09, 1.5D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.962812 2 N s 140 -3.112933 2 N dxx
9 2.551328 1 Ce s 26 -2.206159 1 Ce px
130 -1.964255 2 N s 50 1.924063 1 Ce dxx
143 -1.776834 2 N dyy 145 -1.776834 2 N dzz
95 1.672003 1 Ce fxyy 97 1.672003 1 Ce fxzz
Vector 91 Occ=0.000000D+00 E= 2.247672D+00
MO Center= 7.9D-01, -1.0D-09, -1.0D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.962839 1 Ce gxxxy 104 2.963425 1 Ce gxxxz
141 1.645566 2 N dxy 142 1.645891 2 N dxz
83 1.604992 1 Ce fxxy 84 1.605309 1 Ce fxxz
24 1.139082 1 Ce py 25 1.139307 1 Ce pz
128 -0.949243 2 N py 129 -0.949431 2 N pz
Vector 92 Occ=0.000000D+00 E= 2.247672D+00
MO Center= 7.9D-01, -2.1D-12, -2.6D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.963425 1 Ce gxxxy 104 -2.962839 1 Ce gxxxz
141 1.645891 2 N dxy 142 -1.645566 2 N dxz
83 1.605309 1 Ce fxxy 84 -1.604992 1 Ce fxxz
24 1.139307 1 Ce py 25 -1.139082 1 Ce pz
128 -0.949431 2 N py 129 0.949243 2 N pz
Vector 93 Occ=0.000000D+00 E= 2.521508D+00
MO Center= 4.4D-01, 1.1D-10, 1.1D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.046006 1 Ce px 85 -3.979566 1 Ce fxyy
87 -3.979566 1 Ce fxzz 105 -2.696510 1 Ce gxxyy
107 -2.696510 1 Ce gxxzz 8 2.447538 1 Ce s
114 -2.374332 1 Ce gyyzz 9 -1.990143 1 Ce s
26 1.736287 1 Ce px 92 -1.605361 1 Ce fxxx
Vector 94 Occ=0.000000D+00 E= 2.663294D+00
MO Center= 2.8D-01, 2.6D-10, 2.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.761004 1 Ce px 126 -9.731767 2 N s
102 5.858119 1 Ce gxxxx 95 -5.653101 1 Ce fxyy
97 -5.653101 1 Ce fxzz 127 3.721503 2 N px
23 3.640940 1 Ce px 130 -3.629805 2 N s
105 3.522641 1 Ce gxxyy 107 3.522641 1 Ce gxxzz
Vector 95 Occ=0.000000D+00 E= 3.827806D+00
MO Center= 1.3D-01, 6.1D-11, 6.1D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 12.489377 1 Ce dyz 106 -7.523328 1 Ce gxxyz
113 -7.443555 1 Ce gyyyz 115 -7.443555 1 Ce gyzzz
48 -6.562796 1 Ce dyz 42 1.749246 1 Ce dyz
60 0.791292 1 Ce dyz 36 0.612976 1 Ce dyz
Vector 96 Occ=0.000000D+00 E= 3.828299D+00
MO Center= 1.3D-01, -4.7D-11, -4.9D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.245110 1 Ce dyy 55 -6.245110 1 Ce dzz
105 -3.761864 1 Ce gxxyy 107 3.761864 1 Ce gxxzz
112 -3.722193 1 Ce gyyyy 116 3.722193 1 Ce gzzzz
47 -3.281345 1 Ce dyy 49 3.281345 1 Ce dzz
41 0.874509 1 Ce dyy 43 -0.874509 1 Ce dzz
Vector 97 Occ=0.000000D+00 E= 3.872348D+00
MO Center= 2.6D-01, -5.1D-10, -5.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.881249 1 Ce dxy 52 8.881060 1 Ce dxz
103 -5.786266 1 Ce gxxxy 104 -5.786143 1 Ce gxxxz
108 -5.279188 1 Ce gxyyy 109 -5.278971 1 Ce gxyyz
110 -5.279082 1 Ce gxyzz 111 -5.279076 1 Ce gxzzz
45 -4.586072 1 Ce dxy 46 -4.585975 1 Ce dxz
Vector 98 Occ=0.000000D+00 E= 3.872348D+00
MO Center= 2.6D-01, 5.5D-11, 5.6D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.881060 1 Ce dxy 52 -8.881249 1 Ce dxz
103 -5.786143 1 Ce gxxxy 104 5.786266 1 Ce gxxxz
108 -5.279076 1 Ce gxyyy 109 5.279082 1 Ce gxyyz
110 -5.278971 1 Ce gxyzz 111 5.279188 1 Ce gxzzz
45 -4.585975 1 Ce dxy 46 4.586072 1 Ce dxz
Vector 99 Occ=0.000000D+00 E= 3.894739D+00
MO Center= 6.4D-01, 4.9D-10, 4.9D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 15.243802 1 Ce px 23 12.969262 1 Ce px
82 -11.460233 1 Ce fxxx 85 -11.090332 1 Ce fxyy
87 -11.090332 1 Ce fxzz 95 -9.073132 1 Ce fxyy
97 -9.073132 1 Ce fxzz 92 -8.045790 1 Ce fxxx
20 6.558036 1 Ce px 50 -4.432320 1 Ce dxx
Vector 100 Occ=0.000000D+00 E= 3.947711D+00
MO Center= 6.1D-02, -8.4D-10, -8.4D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.470008 1 Ce py 25 13.432245 1 Ce pz
83 -9.877875 1 Ce fxxy 88 -9.923299 1 Ce fyyy
90 -9.923368 1 Ce fyzz 84 -9.850184 1 Ce fxxz
89 -9.895549 1 Ce fyyz 91 -9.895480 1 Ce fzzz
27 8.334277 1 Ce py 28 8.310912 1 Ce pz
Vector 101 Occ=0.000000D+00 E= 3.947711D+00
MO Center= 6.1D-02, -3.6D-11, -3.7D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.432245 1 Ce py 25 -13.470008 1 Ce pz
89 9.923368 1 Ce fyyz 91 9.923299 1 Ce fzzz
83 -9.850184 1 Ce fxxy 84 9.877875 1 Ce fxxz
88 -9.895480 1 Ce fyyy 90 -9.895549 1 Ce fyzz
27 8.310912 1 Ce py 28 -8.334277 1 Ce pz
Vector 102 Occ=0.000000D+00 E= 4.089308D+00
MO Center= 1.6D+00, -1.1D-12, -1.1D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.235340 2 N py 125 1.236000 2 N pz
93 -1.101438 1 Ce fxxy 94 -1.102026 1 Ce fxxz
51 -1.034677 1 Ce dxy 52 -1.035230 1 Ce dxz
108 0.953394 1 Ce gxyyy 109 0.953778 1 Ce gxyyz
110 0.953269 1 Ce gxyzz 111 0.953903 1 Ce gxzzz
Vector 103 Occ=0.000000D+00 E= 4.089308D+00
MO Center= 1.6D+00, 6.8D-14, 5.7D-14, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.236000 2 N py 125 -1.235340 2 N pz
93 -1.102026 1 Ce fxxy 94 1.101438 1 Ce fxxz
51 -1.035230 1 Ce dxy 52 1.034677 1 Ce dxz
108 0.953903 1 Ce gxyyy 109 -0.953269 1 Ce gxyyz
110 0.953778 1 Ce gxyzz 111 -0.953394 1 Ce gxzzz
Vector 104 Occ=0.000000D+00 E= 4.194838D+00
MO Center= -2.2D-01, -3.1D-12, -3.1D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.733478 1 Ce px 23 11.303308 1 Ce px
92 -10.759475 1 Ce fxxx 95 -10.072547 1 Ce fxyy
97 -10.072547 1 Ce fxzz 85 -10.007669 1 Ce fxyy
87 -10.007669 1 Ce fxzz 82 -9.464434 1 Ce fxxx
50 7.826790 1 Ce dxx 102 -5.078659 1 Ce gxxxx
Vector 105 Occ=0.000000D+00 E= 4.913435D+00
MO Center= 1.8D+00, 1.6D-13, 9.6D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.988861 2 N dyy 139 -0.988861 2 N dzz
143 -0.563504 2 N dyy 145 0.563504 2 N dzz
105 0.463926 1 Ce gxxyy 107 -0.463926 1 Ce gxxzz
95 0.309550 1 Ce fxyy 97 -0.309550 1 Ce fxzz
Vector 106 Occ=0.000000D+00 E= 4.913461D+00
MO Center= 1.8D+00, -5.3D-15, 3.9D-15, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.977722 2 N dyz 144 -1.127027 2 N dyz
106 0.927917 1 Ce gxxyz 96 0.619042 1 Ce fxyz
54 -0.263644 1 Ce dyz
Vector 107 Occ=0.000000D+00 E= 5.068474D+00
MO Center= 1.6D+00, -8.6D-13, -9.1D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.833305 1 Ce px 23 5.545219 1 Ce px
126 -4.218847 2 N s 95 -3.133652 1 Ce fxyy
97 -3.133652 1 Ce fxzz 123 3.147230 2 N px
20 -2.869237 1 Ce px 127 2.647002 2 N px
50 2.623512 1 Ce dxx 140 -2.340180 2 N dxx
Vector 108 Occ=0.000000D+00 E= 5.168802D+00
MO Center= 1.7D+00, 8.8D-12, 8.8D-12, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.137550 1 Ce gxxxy 104 2.137634 1 Ce gxxxz
51 -1.747360 1 Ce dxy 52 -1.747429 1 Ce dxz
135 -1.435939 2 N dxy 136 -1.435995 2 N dxz
141 1.440318 2 N dxy 142 1.440374 2 N dxz
93 1.289735 1 Ce fxxy 94 1.289786 1 Ce fxxz
Vector 109 Occ=0.000000D+00 E= 5.168802D+00
MO Center= 1.7D+00, -1.3D-13, -1.6D-13, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.137634 1 Ce gxxxy 104 -2.137550 1 Ce gxxxz
51 -1.747429 1 Ce dxy 52 1.747360 1 Ce dxz
135 -1.435995 2 N dxy 136 1.435939 2 N dxz
141 1.440374 2 N dxy 142 -1.440318 2 N dxz
93 1.289786 1 Ce fxxy 94 -1.289735 1 Ce fxxz
Vector 110 Occ=0.000000D+00 E= 5.581611D+00
MO Center= 1.4D+00, 1.0D-11, 1.0D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.148542 2 N s 26 -5.326435 1 Ce px
23 -4.936105 1 Ce px 85 3.438902 1 Ce fxyy
87 3.438902 1 Ce fxzz 82 3.282171 1 Ce fxxx
127 -2.425875 2 N px 95 2.173492 1 Ce fxyy
97 2.173492 1 Ce fxzz 102 -2.057751 1 Ce gxxxx
Vector 111 Occ=0.000000D+00 E= 6.374918D+00
MO Center= 1.3D-01, -1.1D-11, -1.0D-11, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.540298 1 Ce fyyz 80 -2.548963 1 Ce fyzz
69 -1.626520 1 Ce fyyz 70 1.632068 1 Ce fyzz
89 -1.589633 1 Ce fyyz 90 1.595055 1 Ce fyzz
78 0.848974 1 Ce fyyy 81 -0.846089 1 Ce fzzz
68 -0.543518 1 Ce fyyy 71 0.541671 1 Ce fzzz
Vector 112 Occ=0.000000D+00 E= 6.374918D+00
MO Center= 1.3D-01, -6.2D-12, -6.0D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.548963 1 Ce fyyz 80 2.540298 1 Ce fyzz
69 -1.632068 1 Ce fyyz 70 -1.626520 1 Ce fyzz
89 -1.595055 1 Ce fyyz 90 -1.589633 1 Ce fyzz
78 -0.846089 1 Ce fyyy 81 -0.848974 1 Ce fzzz
68 0.541671 1 Ce fyyy 71 0.543518 1 Ce fzzz
Vector 113 Occ=0.000000D+00 E= 6.390450D+00
MO Center= 1.3D-01, 8.1D-12, 8.1D-12, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.936697 1 Ce fxyy 77 -2.936697 1 Ce fxzz
65 -1.881344 1 Ce fxyy 67 1.881344 1 Ce fxzz
85 -1.839146 1 Ce fxyy 87 1.839146 1 Ce fxzz
95 0.592493 1 Ce fxyy 97 -0.592493 1 Ce fxzz
Vector 114 Occ=0.000000D+00 E= 6.390657D+00
MO Center= 1.3D-01, -3.7D-12, -3.7D-12, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.873267 1 Ce fxyz 66 -3.762847 1 Ce fxyz
86 -3.677989 1 Ce fxyz 96 1.184741 1 Ce fxyz
Vector 115 Occ=0.000000D+00 E= 6.520044D+00
MO Center= 1.6D-01, -1.3D-11, -1.3D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.656810 1 Ce fxxy 74 2.657319 1 Ce fxxz
83 -1.766869 1 Ce fxxy 84 -1.767207 1 Ce fxxz
63 -1.667384 1 Ce fxxy 64 -1.667703 1 Ce fxxz
78 -0.679735 1 Ce fyyy 79 -0.676781 1 Ce fyyz
80 -0.676652 1 Ce fyzz 81 -0.679866 1 Ce fzzz
Vector 116 Occ=0.000000D+00 E= 6.520044D+00
MO Center= 1.6D-01, -2.7D-13, -1.6D-13, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.657319 1 Ce fxxy 74 -2.656810 1 Ce fxxz
83 -1.767207 1 Ce fxxy 84 1.766869 1 Ce fxxz
63 -1.667703 1 Ce fxxy 64 1.667384 1 Ce fxxz
78 -0.679866 1 Ce fyyy 79 0.676652 1 Ce fyyz
80 -0.676781 1 Ce fyzz 81 0.679735 1 Ce fzzz
Vector 117 Occ=0.000000D+00 E= 7.073211D+00
MO Center= 3.8D-01, -1.1D-11, -1.1D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.726738 1 Ce px 85 -3.231649 1 Ce fxyy
87 -3.231649 1 Ce fxzz 75 2.346911 1 Ce fxyy
77 2.346911 1 Ce fxzz 50 1.845359 1 Ce dxx
123 1.748011 2 N px 72 -1.638763 1 Ce fxxx
122 -1.575091 2 N s 140 -1.323519 2 N dxx
Vector 118 Occ=0.000000D+00 E= 7.532841D+00
MO Center= 4.9D-02, -2.5D-09, -2.5D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.571684 2 N s 105 4.374791 1 Ce gxxyy
107 4.374791 1 Ce gxxzz 44 3.676426 1 Ce dxx
8 -3.274593 1 Ce s 47 3.108332 1 Ce dyy
49 3.108332 1 Ce dzz 20 -3.069067 1 Ce px
102 3.074711 1 Ce gxxxx 26 2.902241 1 Ce px
Vector 119 Occ=0.000000D+00 E= 8.065844D+00
MO Center= 1.3D-01, 2.2D-09, 2.1D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.217354 1 Ce py 22 16.292739 1 Ce pz
24 13.010329 1 Ce py 25 12.311642 1 Ce pz
83 -11.679068 1 Ce fxxy 88 -11.703942 1 Ce fyyy
90 -11.703924 1 Ce fyzz 84 -11.051873 1 Ce fxxz
89 -11.075394 1 Ce fyyz 91 -11.075411 1 Ce fzzz
Vector 120 Occ=0.000000D+00 E= 8.065844D+00
MO Center= 1.3D-01, -2.7D-11, 9.0D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -17.217354 1 Ce pz 21 16.292739 1 Ce py
25 -13.010329 1 Ce pz 24 12.311642 1 Ce py
84 11.679068 1 Ce fxxz 89 11.703924 1 Ce fyyz
91 11.703942 1 Ce fzzz 83 -11.051873 1 Ce fxxy
88 -11.075411 1 Ce fyyy 90 -11.075394 1 Ce fyzz
Vector 121 Occ=0.000000D+00 E= 8.276011D+00
MO Center= 2.4D-01, 7.8D-11, 7.8D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.391356 1 Ce px 23 18.164790 1 Ce px
82 -17.838305 1 Ce fxxx 85 -17.503187 1 Ce fxyy
87 -17.503187 1 Ce fxzz 26 17.148094 1 Ce px
17 -12.957318 1 Ce px 95 -9.810768 1 Ce fxyy
97 -9.810768 1 Ce fxzz 92 -9.108586 1 Ce fxxx
Vector 122 Occ=0.000000D+00 E= 1.049784D+01
MO Center= 1.3D-01, 6.4D-13, 8.0D-13, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.753714 1 Ce dyz 48 -7.421783 1 Ce dyz
42 7.078278 1 Ce dyz 106 -4.895792 1 Ce gxxyz
113 -4.854185 1 Ce gyyyz 115 -4.854185 1 Ce gyzzz
36 -3.490937 1 Ce dyz 60 0.412672 1 Ce dyz
Vector 123 Occ=0.000000D+00 E= 1.049800D+01
MO Center= 1.3D-01, -2.3D-11, -2.3D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.377131 1 Ce dyy 55 -4.377131 1 Ce dzz
47 -3.711015 1 Ce dyy 49 3.711015 1 Ce dzz
41 3.539171 1 Ce dyy 43 -3.539171 1 Ce dzz
105 -2.448052 1 Ce gxxyy 107 2.448052 1 Ce gxxzz
112 -2.427267 1 Ce gyyyy 116 2.427267 1 Ce gzzzz
Vector 124 Occ=0.000000D+00 E= 1.059267D+01
MO Center= 1.3D-01, -8.9D-12, -8.7D-12, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.539484 1 Ce dxy 52 -6.540110 1 Ce dxz
45 -5.411441 1 Ce dxy 46 5.411959 1 Ce dxz
39 5.061307 1 Ce dxy 40 -5.061792 1 Ce dxz
103 -3.883569 1 Ce gxxxy 104 3.883941 1 Ce gxxxz
108 -3.694152 1 Ce gxyyy 109 3.694494 1 Ce gxyyz
Vector 125 Occ=0.000000D+00 E= 1.059267D+01
MO Center= 1.3D-01, -2.8D-11, -2.8D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.540110 1 Ce dxy 52 6.539484 1 Ce dxz
45 -5.411959 1 Ce dxy 46 -5.411441 1 Ce dxz
39 5.061792 1 Ce dxy 40 5.061307 1 Ce dxz
103 -3.883941 1 Ce gxxxy 104 -3.883569 1 Ce gxxxz
108 -3.694506 1 Ce gxyyy 109 -3.694140 1 Ce gxyyz
Vector 126 Occ=0.000000D+00 E= 1.083905D+01
MO Center= 1.3D-01, -4.5D-12, -4.4D-12, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 6.517189 1 Ce dxx 44 -5.394711 1 Ce dxx
102 -4.472652 1 Ce gxxxx 38 4.389063 1 Ce dxx
114 3.191740 1 Ce gyyzz 53 -3.171618 1 Ce dyy
55 -3.171618 1 Ce dzz 105 -2.708036 1 Ce gxxyy
107 -2.708036 1 Ce gxxzz 32 -2.152013 1 Ce dxx
Vector 127 Occ=0.000000D+00 E= 1.285660D+01
MO Center= 1.8D+00, -6.7D-14, -5.9D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.263509 2 N s 126 6.696012 2 N s
134 -3.219297 2 N dxx 137 -3.211595 2 N dyy
139 -3.211595 2 N dzz 26 -2.651250 1 Ce px
143 -2.411006 2 N dyy 145 -2.411006 2 N dzz
140 -2.202943 2 N dxx 118 -1.859215 2 N s
Vector 128 Occ=0.000000D+00 E= 1.697554D+01
MO Center= 1.3D-01, -6.1D-12, 6.4D-12, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -17.443494 1 Ce pz 21 17.353073 1 Ce py
74 11.529294 1 Ce fxxz 79 11.527443 1 Ce fyyz
81 11.527440 1 Ce fzzz 73 -11.469530 1 Ce fxxy
78 -11.467685 1 Ce fyyy 80 -11.467688 1 Ce fyzz
25 -8.834794 1 Ce pz 24 8.788998 1 Ce py
Vector 129 Occ=0.000000D+00 E= 1.697554D+01
MO Center= 1.3D-01, 2.6D-09, 2.5D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 17.443494 1 Ce py 22 17.353073 1 Ce pz
73 -11.529294 1 Ce fxxy 78 -11.527440 1 Ce fyyy
80 -11.527443 1 Ce fyzz 74 -11.469530 1 Ce fxxz
79 -11.467688 1 Ce fyyz 81 -11.467685 1 Ce fzzz
24 8.834794 1 Ce py 25 8.788998 1 Ce pz
Vector 130 Occ=0.000000D+00 E= 1.715224D+01
MO Center= 1.2D-01, 9.4D-13, 9.4D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 25.752173 1 Ce px 72 -16.654373 1 Ce fxxx
75 -16.697312 1 Ce fxyy 77 -16.697312 1 Ce fxzz
82 -13.694431 1 Ce fxxx 85 -13.637359 1 Ce fxyy
87 -13.637359 1 Ce fxzz 23 12.891254 1 Ce px
26 10.513114 1 Ce px 17 9.317648 1 Ce px
Vector 131 Occ=0.000000D+00 E= 2.479993D+01
MO Center= 1.3D-01, -2.0D-09, -2.0D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.907474 1 Ce s 4 -24.811318 1 Ce s
32 -12.954984 1 Ce dxx 35 -12.890436 1 Ce dyy
37 -12.890436 1 Ce dzz 3 12.340540 1 Ce s
2 -4.688621 1 Ce s 6 4.468929 1 Ce s
7 3.041327 1 Ce s 44 -2.725590 1 Ce dxx
Vector 132 Occ=0.000000D+00 E= 5.018979D+01
MO Center= 1.8D+00, -9.5D-14, -9.2D-14, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.932000 2 N s 122 5.678879 2 N s
118 -4.384093 2 N s 117 2.625011 2 N s
137 -2.526173 2 N dyy 139 -2.526173 2 N dzz
134 -2.485502 2 N dxx 143 -2.399745 2 N dyy
145 -2.399745 2 N dzz 26 -2.219041 1 Ce px
Vector 133 Occ=0.000000D+00 E= 6.305258D+01
MO Center= 1.3D-01, 1.1D-13, -6.5D-14, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.255549 1 Ce py 22 -6.254226 1 Ce pz
15 5.498981 1 Ce py 16 -5.497819 1 Ce pz
18 5.431071 1 Ce py 19 -5.429922 1 Ce pz
73 -5.126363 1 Ce fxxy 74 5.125279 1 Ce fxxz
78 -5.125456 1 Ce fyyy 79 5.124372 1 Ce fyyz
Vector 134 Occ=0.000000D+00 E= 6.305258D+01
MO Center= 1.3D-01, 9.9D-11, 9.9D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.254226 1 Ce py 22 6.255549 1 Ce pz
15 5.497819 1 Ce py 16 5.498981 1 Ce pz
18 5.429922 1 Ce py 19 5.431071 1 Ce pz
73 -5.125279 1 Ce fxxy 74 -5.126363 1 Ce fxxz
78 -5.124372 1 Ce fyyy 79 -5.125455 1 Ce fyyz
Vector 135 Occ=0.000000D+00 E= 6.317628D+01
MO Center= 1.2D-01, -6.6D-13, -6.6D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.313947 1 Ce px 14 7.867549 1 Ce px
17 7.530681 1 Ce px 72 -7.443016 1 Ce fxxx
75 -7.455885 1 Ce fxyy 77 -7.455885 1 Ce fxzz
82 -5.023529 1 Ce fxxx 85 -5.004284 1 Ce fxyy
87 -5.004284 1 Ce fxzz 23 4.709417 1 Ce px
Vector 136 Occ=0.000000D+00 E= 8.737129D+01
MO Center= 1.3D-01, -2.8D-10, -2.8D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.436765 1 Ce s 4 -34.247275 1 Ce s
3 24.383185 1 Ce s 32 -13.110385 1 Ce dxx
35 -13.087046 1 Ce dyy 37 -13.087046 1 Ce dzz
2 -11.040171 1 Ce s 6 3.126959 1 Ce s
7 3.013849 1 Ce s 8 -1.617506 1 Ce s
Vector 137 Occ=0.000000D+00 E= 1.347231D+02
MO Center= 1.3D-01, 1.6D-13, 1.5D-13, r^2= 6.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 11.080934 1 Ce s 5 9.733496 1 Ce s
4 -9.398456 1 Ce s 2 -6.710689 1 Ce s
32 -2.955788 1 Ce dxx 35 -2.951929 1 Ce dyy
37 -2.951929 1 Ce dzz 1 1.211187 1 Ce s
8 -0.661690 1 Ce s 7 0.567197 1 Ce s
Vector 138 Occ=0.000000D+00 E= 1.671555D+02
MO Center= 1.2D-01, -8.3D-12, -8.2D-12, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.024932 1 Ce py 16 18.854625 1 Ce pz
63 18.405629 1 Ce fxxy 68 18.405728 1 Ce fyyy
70 18.405728 1 Ce fyzz 64 18.240865 1 Ce fxxz
69 18.240963 1 Ce fyyz 71 18.240963 1 Ce fzzz
18 -15.531583 1 Ce py 19 -15.392548 1 Ce pz
Vector 139 Occ=0.000000D+00 E= 1.671555D+02
MO Center= 1.2D-01, 2.8D-14, -3.0D-14, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -19.024932 1 Ce pz 15 18.854625 1 Ce py
64 -18.405629 1 Ce fxxz 69 -18.405728 1 Ce fyyz
71 -18.405728 1 Ce fzzz 63 18.240865 1 Ce fxxy
68 18.240963 1 Ce fyyy 70 18.240963 1 Ce fyzz
19 15.531583 1 Ce pz 18 -15.392548 1 Ce py
Vector 140 Occ=0.000000D+00 E= 1.672595D+02
MO Center= 1.2D-01, 2.1D-13, 2.1D-13, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.745574 1 Ce px 62 25.919828 1 Ce fxxx
65 25.918040 1 Ce fxyy 67 25.918040 1 Ce fxzz
17 -21.802502 1 Ce px 72 15.509459 1 Ce fxxx
75 15.515362 1 Ce fxyy 77 15.515362 1 Ce fxzz
20 -10.715267 1 Ce px 82 4.327751 1 Ce fxxx
Vector 141 Occ=0.000000D+00 E= 2.553369D+02
MO Center= 1.3D-01, -3.2D-11, -3.2D-11, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.428455 1 Ce s 3 22.946149 1 Ce s
4 -21.928023 1 Ce s 2 -12.558677 1 Ce s
32 -7.365750 1 Ce dxx 35 -7.353921 1 Ce dyy
37 -7.353921 1 Ce dzz 7 1.506723 1 Ce s
8 -1.340006 1 Ce s 50 0.819979 1 Ce dxx
Vector 142 Occ=0.000000D+00 E= 4.646072D+02
MO Center= 1.3D-01, -1.0D-11, -1.0D-11, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.894490 1 Ce s 5 19.167636 1 Ce s
4 -18.355048 1 Ce s 2 -17.944753 1 Ce s
32 -5.776654 1 Ce dxx 35 -5.767537 1 Ce dyy
37 -5.767537 1 Ce dzz 1 1.918336 1 Ce s
8 -1.359161 1 Ce s 7 1.022036 1 Ce s
Task times cpu: 43.4s wall: 48.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-107825.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 32 is plotted
max element 0.121175314974873
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-pbe0-107825.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 33 is plotted
max element 8.490462771455577E-002
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: 1.38e+04 1.38e+04 1.38e+05 7.23e+04 8.57e+04 717 0 2.16e+04
number of processes/call 1.50e+13 4.38e+11 5.92e+13 0.00e+00 0.00e+00
bytes total: 1.75e+09 3.45e+08 5.68e+08 4.09e+03 0.00e+00 1.72e+05
bytes remote: 8.37e+08 1.15e+08 3.13e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1640424 bytes
MA_summarize_allocated_blocks: starting scan ...
heap block 'bqdata q', handle 61, address 0x10d1fc48:
type of elements: double precision
number of elements: 184
address of client space: 0x10d1fcc0
index for client space: 8289057
total number of bytes: 1600
heap block 'bqdata c', handle 60, address 0x10d1eaa8:
type of elements: double precision
number of elements: 552
address of client space: 0x10d1eb00
index for client space: 8288489
total number of bytes: 4512
MA_summarize_allocated_blocks: scan completed: 2 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 2 0
maximum number of blocks 41 57
current total bytes 6112 0
maximum total bytes 478136 59639672
maximum total K-bytes 479 59640
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: 868.5s wall: 964.0s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME